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Sample records for coupled channels calculation

  1. Dynamical coupled channel calculation of pion and omega meson production

    SciTech Connect

    Paris, Mark

    2009-01-01

    A dynamical coupled channel approach is used to study $\\pi$ and $\\omega$--meson production induced by pions and photons scattering from the proton. Six-channels are used to fit unpolarized and polarized scattering data including $\\pi N$, $\\eta N$, $\\pi\\Delta$, $\\sigma N$, $\\rho N$, $\\omega N$. Bare parameters in an effective hadronic Lagrangian are fixed in $\\chi^2$-fits to data from $\\pi N \\to \\pi N$, $\\gamma N \\to \\pi N$, $\\pi^- p \\to \\omega n$, and $\\gamma p \\to \\omega p$ reactions at center-of-mass energies from threshold to $E < 2.0$ GeV. The $T$ matrix determined in these fits is used to calculate the photon beam asymmetry for $\\omega$-meson production and the $\\omega N \\to \\omega N$ total cross section and scattering lengths.

  2. Dynamical coupled channels calculation of pion and omega meson production

    SciTech Connect

    Paris, Mark W.

    2009-02-15

    The dynamical coupled-channels approach developed at the Excited Baryon Analysis Center is extended to include the {omega}N channel to study {pi}- and {omega}-meson production induced by scattering pions and photons from the proton. Six intermediate channels, including {pi}N, {eta}N, {pi}{delta}, {sigma}N, {rho}N, and {omega}N, are employed to describe unpolarized and polarized data. Bare parameters in an effective hadronic Lagrangian are determined in a fit to the data for {pi}N{yields}{pi}N, {gamma}N{yields}{pi}N, {pi}{sup -}p{yields}{omega}n, and {gamma}p{yields}{omega}p reactions at center-of-mass energies from threshold to W<2.0 GeV. The T matrix determined in these fits is used to calculate the photon beam asymmetry for {omega}-meson production and the {omega}N{yields}{omega}N total cross section and {omega}N-scattering lengths. The calculated beam asymmetry is in good agreement with the observed in the range of energies near threshold to W < or approx. 2.0 GeV.

  3. Coupled channels calculation of a piLAMBDAN quasibound state

    SciTech Connect

    Garcilazo, H.; Gal, A.

    2010-05-15

    We extend the study of a J{sup P}=2{sup +},I=3/2, piLAMBDAN quasibound state [Phys. Rev. D 78, 014013 (2008)] by solving nonrelativistic Faddeev equations, using {sup 3}S{sub 1}-{sup 3}D{sub 1}, LAMBDAN-SIGMAN coupled channels chiral quark model local interactions, and piN and coupled piLAMBDA-piSIGMA separable interactions fitted to the position and decay parameters of the DELTA(1232) and SIGMA(1385) resonances, respectively. The results exhibit a strong sensitivity to the p-wave pion-hyperon interaction, with a piLAMBDAN quasibound state persisting over a wide range of acceptable parametrizations.

  4. Calculation of nuclear reaction cross sections on excited nuclei with the coupled-channels method

    SciTech Connect

    Kawano, T.; Talou, P.; Lynn, J. E.; Chadwick, M. B.; Madland, D. G.

    2009-08-15

    We calculate nuclear cross sections on excited nuclei in the fast neutron energy range. We partition the whole process into two contributions: the direct reaction part and the compound nuclear reactions. A coupled-channels method is used for calculating the direct transition of the nucleus from the initial excited state, which is a member of the ground-state rotational band, to the final ground and excited low-lying levels. This process is strongly affected by the channel coupling. The compound nuclear reactions on the excited state are calculated with the statistical Hauser-Feshbach model, with the transmission coefficients obtained from the coupled-channels calculation. The calculations are performed for a strongly deformed nucleus {sup 169}Tm, and selected cross sections for the ground and first excited states are compared. The calculation is also made for actinides to investigate possible modification to the fission cross section when the target is excited. It is shown that both the level coupling for the entrance channel, and the different target spin, change the fission cross section.

  5. Present status of coupled-channels calculations for heavy-ion subbarrier fusion reactions

    NASA Astrophysics Data System (ADS)

    Hagino, K.; Yao, J. M.

    2016-05-01

    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 coupledchannels 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 multiphonon 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.

  6. Coupled-rearrangement-channels calculation of the three-body system under the absorbing boundary condition

    NASA Astrophysics Data System (ADS)

    Iwasaki, M.; Otani, R.; Ito, M.; Kamimura, M.

    2016-06-01

    We formulate the absorbing boundary condition (ABC) in the coupled rearrangement-channels variational method (CRCVM) for the three-body problem. The absorbing potential is introduced in the system of the identical three-bosons, on which the boson symmetry is explicitly imposed by considering the rearrangement channels. The resonance parameters and the strength of the monopole breakup are calculated by the CRCVM + ABC method, and the results are compared with the complex scaling method (CSM). We have found that the results of the ABC method are consistent with the CSM results. The effect of the boson symmetry, which is often neglected in the calculation of the triple α reactions, is also discussed.

  7. Analytic coupled channel calculation of ultracold three-body collision rates

    NASA Astrophysics Data System (ADS)

    Meyer, Edmund; Esry, B. D.

    2012-06-01

    We analyze three-body recombination for positive two-body s-wave scattering lengths. Using the adiabatic hyperspherical representation as a starting point, we introduce coupling between the three-body continuum and the weakly bound diatom plus atom channel in the vicinity of R˜a---the location where rigorous calculations have shown the coupling to peak [1]. In order to model loss to deeply bound diatom channels, we introduce a complex short-range K-matrix. Analytic expressions for the loss rates are derived and we recover the behavior found previously [2], including the overall a^4 scaling for identical bosons as well as the log-periodic modulation due to Efimov physics. Our formulation permits straightforward extensions to other symmetries and higher energies. [4pt] [1] J. P. D'Incao and B. D. Esry, Phys. Rev. A 72, 032710 (2005) [2] B. D. Esry, C. H. Greene, and J. P. Burke, Jr., Phys. Rev. Lett. 83, 1751 (1999).

  8. Coupled-rearrangement-channels calculation of the three-body system under the absorbing boundary condition

    NASA Astrophysics Data System (ADS)

    Iwasaki, M.; Otani, R.; Ito, M.; Kamimura, M.

    2016-05-01

    We formulate the method of the absorbing boundary condition (ABC) in the coupled-rearrangement-channels variational method (CRCMV) for the three-body problem. In the present study, we handle the simple three-boson system, and the absorbing potential is introduced in the Jacobi coordinate in the individual rearrangement channels. The resonance parameters and the strength of the monopole breakup are compared with the complex scaling method (CSM). We have found that the CRCVM + ABC method nicely works in the threebody problem with the rearrangement channels.

  9. Study of 18O by the Microscopic (α + 14C) + (5He + 13C) Coupled-Channel Calculation

    NASA Astrophysics Data System (ADS)

    Ito, Makoto

    The generalized two-center cluster model (GTCM), which can treat covalent, ionic and atomic configurations in general systems with two inert cores plus valence nucleons, is applied to the coupled channel problem of 18O = (α + 14C) + (5He + 13C). The energy levels of the 0+ state are calculated by GTCM, and we especially focus on the formation mechanism of three 0+ states, which are predicted by the AMD calculation. The pair formation of the 02 + and 03 + can be understood in terms of the weak coupling of the covalent MO and the dinucelar state of α + 14C. The level scheme of 18O is summarized in connection to the respective lighter system, 10Be.

  10. Hyperspherical coupled channel calculations of energy and structure of (4)He-(4)He-Li(+) and its isotopic combinations.

    PubMed

    Liu, Min-Min; Wu, Meng-Shan; Han, Hui-Li; Shi, Ting-Yun

    2016-07-21

    The ground state vibrational energy and spatial features of (4)He-(4)He-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. PMID:27448884

  11. Hyperspherical coupled channel calculations of energy and structure of 4He-4He-Li+ and its isotopic combinations

    NASA Astrophysics Data System (ADS)

    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.

  12. Coupled channel calculations for electron-positron pair production in collisions of heavy ionsThis work is part of the doctoral thesis of Matthias Gail, Giessen (D26) 2001.

    NASA Astrophysics Data System (ADS)

    Gail, Matthias; Grün, Norbert; Scheid, Werner

    2003-04-01

    Coupled channel calculations are performed for electron-positron pair production in relativistic collisions of heavy ions. For this purpose the wavefunction is expanded into different types of basis sets consisting of atomic wavefunctions centred around the projectile ion only and around both of the colliding nuclei. The results are compared with experimental data from Belkacem et al (1997 Phys. Rev. A 56 2807). This work is part of the doctoral thesis of Matthias Gail, Giessen (D26) 2001.

  13. Coupled-channel scattering on a torus

    SciTech Connect

    Guo, Peng; Dudek, Jozef Jon; Edwards, Robert G.; Szczepaniak, Adam Pawel

    2013-07-01

    Based on the Hamiltonian formalism approach, a generalized Luscher'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 scattering amplitudes for a coupled-channel system from the discrete finite-volume spectrum are discussed and illustrated with a toy model of two-channel resonant scattering. This formalism will, in the near future, be used to extract information about hadron scattering from lattice QCD computations.

  14. Dynamical coupled-channel analysis at EBAC.

    SciTech Connect

    Lee, T.-S. H.; Physics

    2008-01-01

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

  15. Integral dependent spin couplings in CI calculations

    NASA Astrophysics Data System (ADS)

    Iberle, K.; Davidson, E. R.

    1982-06-01

    Although the number of ways to combine Slater determinants to form spin eigenfunctions increases rapidly with the number of open shells, most of these spin couplings will make only a small contribution to a given state, provided the spin coupling is chosen judiciously. The technique of limiting calculations to the interacting subspace pioneered by Bunge (1970) was employed by Munch and Davidson (1975) to the vanadium atom. The use of an interacting space looses its advantage in more complex cases. However, the problem can always be reduced to only one interacting spin coupling by making the coefficients integral dependent. The present investigation is concerned with the performance of integral dependent interacting couplings, taking into account the results of three test calculations.

  16. Integral dependent spin couplings in CI calculations

    NASA Technical Reports Server (NTRS)

    Iberle, K.; Davidson, E. R.

    1982-01-01

    Although the number of ways to combine Slater determinants to form spin eigenfunctions increases rapidly with the number of open shells, most of these spin couplings will make only a small contribution to a given state, provided the spin coupling is chosen judiciously. The technique of limiting calculations to the interacting subspace pioneered by Bunge (1970) was employed by Munch and Davidson (1975) to the vanadium atom. The use of an interacting space looses its advantage in more complex cases. However, the problem can always be reduced to only one interacting spin coupling by making the coefficients integral dependent. The present investigation is concerned with the performance of integral dependent interacting couplings, taking into account the results of three test calculations.

  17. Extracting Effective Higgs Couplings in the Golden Channel

    SciTech Connect

    Chen, Yi; Vega-Morales, Roberto

    2014-04-08

    Kinematic distributions in Higgs decays to four charged leptons, the so called ‘golden channel, are a powerful probe of the tensor structure of its couplings to neutral electroweak gauge bosons. In this study we construct the first part of a comprehensive analysis framework designed to maximize the information contained in this channel in order to perform direct extraction of the various possible Higgs couplings. We first complete an earlier analytic calculation of the leading order fully differential cross sections for the golden channel signal and background to include the 4e and 4μ final states with interference between identical final states. We also examine the relative fractions of the different possible combinations of scalar-tensor couplings by integrating the fully differential cross section over all kinematic variables as well as show various doubly differential spectra for both the signal and background. From these analytic expressions we then construct a ‘generator level’ analysis framework based on the maximum likelihood method. Then, we demonstrate the ability of our framework to perform multi-parameter extractions of all the possible effective couplings of a spin-0 scalar to pairs of neutral electroweak gauge bosons including any correlations. Furthermore, this framework provides a powerful method for study of these couplings and can be readily adapted to include the relevant detector and systematic effects which we demonstrate in an accompanying study to follow.

  18. Extracting Effective Higgs Couplings in the Golden Channel

    DOE PAGESBeta

    Chen, Yi; Vega-Morales, Roberto

    2014-04-08

    Kinematic distributions in Higgs decays to four charged leptons, the so called ‘golden channel, are a powerful probe of the tensor structure of its couplings to neutral electroweak gauge bosons. In this study we construct the first part of a comprehensive analysis framework designed to maximize the information contained in this channel in order to perform direct extraction of the various possible Higgs couplings. We first complete an earlier analytic calculation of the leading order fully differential cross sections for the golden channel signal and background to include the 4e and 4μ final states with interference between identical final states.more » We also examine the relative fractions of the different possible combinations of scalar-tensor couplings by integrating the fully differential cross section over all kinematic variables as well as show various doubly differential spectra for both the signal and background. From these analytic expressions we then construct a ‘generator level’ analysis framework based on the maximum likelihood method. Then, we demonstrate the ability of our framework to perform multi-parameter extractions of all the possible effective couplings of a spin-0 scalar to pairs of neutral electroweak gauge bosons including any correlations. Furthermore, this framework provides a powerful method for study of these couplings and can be readily adapted to include the relevant detector and systematic effects which we demonstrate in an accompanying study to follow.« less

  19. Photoionization of few electron systems: a hybrid coupled channels approach

    NASA Astrophysics Data System (ADS)

    Pramod Majety, Vinay; Zielinski, Alejandro; Scrinzi, Armin

    2015-06-01

    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 Schrödinger 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 beryllium atoms and the hydrogen molecule in linearly polarized laser fields at wavelengths from 21 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.

  20. Channel coupling in A(e-->,e'N-->)B reactions

    NASA Astrophysics Data System (ADS)

    Kelly, James J.

    1999-06-01

    The sensitivity of momentum distributions, recoil polarization observables, and response functions for nucleon knockout by polarized electron scattering to channel coupling in final-state interactions is investigated using a model in which both the distorting and the coupling potentials are constructed by folding density-dependent nucleon-nucleon effective interactions with nuclear transition densities. Elastic reorientation, inelastic scattering, and charge exchange are included for all possible couplings within the model space. Calculations for 16O are presented for 200 and 433 MeV ejectile energies, corresponding to proposed experiments at MAMI and TJNAF, and for 12C at 70 and 270 MeV, corresponding to experiments at NIKHEF and MIT-Bates. The relative importance of charge exchange decreases as the ejectile energy increases, but remains significant for 200 MeV. Both proton and neutron knockout cross sections for large recoil momenta, pm>300 MeV/c, are substantially affected by inelastic couplings even at 433 MeV. Significant effects on the cross section for neutron knockout are also predicted at smaller recoil momenta, especially for low energies. Many of the response functions and polarization observables for nucleon knockout are quite sensitive to the coupling scheme, especially those which vanish in the absence of final-state interactions. Polarization transfer for proton knockout is insensitive to channel coupling, even for fairly low ejectile energies, but polarization transfer for neutron knockout retains non-negligible sensitivity to channel coupling for energies up to about 200 MeV. The present results suggest that possible medium modifications of neutron and proton electromagnetic form factors for Q2>~0.5 (GeV/c)2 can be studied using recoil polarization with relatively little uncertainty due to final-state interactions.

  1. The LOX calculator for fasted channel catfish

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Channel catfish (Ictalurus punctatus) are typically harvested by seining, and are then transferred to a grading net, where the catch is held overnight. Respiratory demands of a large, confined channel catfish biomass can exceed available dissolved oxygen, so supplemental aeration is necessary. In 20...

  2. Quantum Biological Channel Modeling and Capacity Calculation

    PubMed Central

    Djordjevic, Ivan B.

    2012-01-01

    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. PMID:25371271

  3. Coupled-cluster calculations of nucleonic matter

    NASA Astrophysics Data System (ADS)

    Hagen, G.; Papenbrock, T.; 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. Because nuclear matter exhibits a finely tuned saturation point, its EoS also constrains nuclear interactions. 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 boundary conditions. Results: We provide several benchmarks to validate the formalism and show that our results exhibit a good convergence toward the thermodynamic limit. Our calculations agree well with recent coupled-cluster results based on a partial wave expansion and particle-particle and hole-hole ladders. For neutron matter at low densities, and for simple potential models, our calculations agree with results from quantum Monte Carlo computations. While neutron matter with interactions from chiral EFT is perturbative, symmetric nuclear matter requires nonperturbative approaches. Correlations beyond the standard particle-particle ladder approximation yield non-negligible contributions. The saturation point of symmetric nuclear matter is sensitive to the employed 3NFs and the employed regularization scheme. 3NFs with nonlocal cutoffs exhibit a

  4. Benchmarking Calculations of Excitonic Couplings between Bacteriochlorophylls.

    PubMed

    Kenny, Elise P; Kassal, Ivan

    2016-01-14

    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. Understanding these uncertainties can guard against striving for unrealistic precision; at the same time, detailed benchmarks can allow important qualitative questions-which do not depend on the precise values of the simulation parameters-to be addressed with greater confidence about the conclusions. PMID:26651217

  5. Mutual Coupling for each Channel of Cluster Radioactivity

    NASA Astrophysics Data System (ADS)

    Huang, Yin; Zhang, Hong Fei

    2013-11-01

    Every kinds of cluster radioactivities have different radioactive features depending on their emitted clusters and daughters nuclei. Thus each decay process can be treated as a radioactive channel, and the channels can be coupled to each other. Therefore some channels are abated or strengthen due to the coupling effects. Here we attempt to find out a way to evaluate the influence of each channel, and then introduce a physical quantity Mi to express this effect.

  6. A liquid oxygen calculator for fasted channel catfish

    Technology Transfer Automated Retrieval System (TEKTRAN)

    An interactive liquid oxygen (LOX) calculator for fasted channel catfish confined in grading nets or in live haul tanks has been developed, using Microsoft Visual Studio 2005©. The calculator is based on results of scientific experiments on channel catfish metabolism, and estimates oxygen consumptio...

  7. Fully converged iterative method for coupled channel problems

    NASA Astrophysics Data System (ADS)

    Shu, Di; Simbotin, I.; Côté, R.

    2016-05-01

    We implemented a numerical method using a distorted-wave perturbative approach for coupled-channel scattering problems. Our new method provides a way to avoid costly computations for the propagation of the full solutions in coupled-channel problems to large distances for slowly vanishing couplings. Thus, instead of dealing with large matrices, all computations are performed in a channel by channel fashion. The distorted wavefunction for each channel is initialized with the appropriate solution (which includes the diagonal element of the coupling potential matrix). We then solve single-channel inhomogeneous radial equations which contain the (off-diagonal) couplings as a perturbation, and we iterate until desired accuracy is achieved. We tested for stability by continuing to iterate even after convergence has been achieved, e.g., for a total of 75 iterations. Partial support from the US Army Research Office (ARO-MURI W911NF-14-1-0378), and from NSF (Grant No. PHY-1415560).

  8. Coupled gating between cardiac calcium release channels (ryanodine receptors).

    PubMed

    Marx, S O; Gaburjakova, J; Gaburjakova, M; Henrikson, C; Ondrias, K; Marks, A R

    2001-06-01

    Excitation-contraction coupling in heart muscle requires the activation of Ca(2+)-release channels/type 2 ryanodine receptors (RyR2s) by Ca(2+) influx. RyR2s are arranged on the sarcoplasmic reticular membrane in closely packed arrays such that their large cytoplasmic domains contact one another. We now show that multiple RyR2s can be isolated under conditions such that they remain physically coupled to one another. When these coupled channels are examined in planar lipid bilayers, multiple channels exhibit simultaneous gating, termed "coupled gating." Removal of the regulatory subunit, the FK506 binding protein (FKBP12.6), functionally but not physically uncouples multiple RyR2 channels. Coupled gating between RyR2 channels may be an important regulatory mechanism in excitation-contraction coupling as well as in other signaling pathways involving intracellular Ca(2+) release. PMID:11397781

  9. Optimized coordinates in vibrational coupled cluster calculations

    SciTech Connect

    Thomsen, Bo; Christiansen, Ove; Yagi, Kiyoshi

    2014-04-21

    The use of variationally optimized coordinates, which minimize the vibrational self-consistent field (VSCF) ground state energy with respect to orthogonal transformations of the coordinates, has recently been shown to improve the convergence of vibrational configuration interaction (VCI) towards the exact full VCI [K. Yagi, M. Keçeli, and S. Hirata, J. Chem. Phys. 137, 204118 (2012)]. The present paper proposes an incorporation of optimized coordinates into the vibrational coupled cluster (VCC), which has in the past been shown to outperform VCI in approximate calculations where similar restricted state spaces are employed in VCI and VCC. An embarrassingly parallel algorithm for variational optimization of coordinates for VSCF is implemented and the resulting coordinates and potentials are introduced into a VCC program. The performance of VCC in optimized coordinates (denoted oc-VCC) is examined through pilot applications to water, formaldehyde, and a series of water clusters (dimer, trimer, and hexamer) by comparing the calculated vibrational energy levels with those of the conventional VCC in normal coordinates and VCI in optimized coordinates. For water clusters, in particular, oc-VCC is found to gain orders of magnitude improvement in the accuracy, exemplifying that the combination of optimized coordinates localized to each monomer with the size-extensive VCC wave function provides a supreme description of systems consisting of weakly interacting sub-systems.

  10. Calculated Coupling Efficiency Between an Elliptical-Core Optical Fiber and a Silicon Oxynitride Rib Waveguide [Corrected Copy

    NASA Technical Reports Server (NTRS)

    Tuma, Margaret L.; Beheim, Glenn

    1995-01-01

    The effective-index method and Marcatili's technique were utilized independently to calculate the electric field profile of a rib channel waveguide. Using the electric field profile calculated from each method, the theoretical coupling efficiency between a single-mode optical fiber and a rib waveguide was calculated using the overlap integral. Perfect alignment was assumed and the coupling efficiency calculated. The coupling efficiency calculation was then repeated for a range of transverse offsets.

  11. An R-matrix package for coupled-channel problems in nuclear physics

    NASA Astrophysics Data System (ADS)

    Descouvemont, P.

    2016-03-01

    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 is 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.

  12. High-Fidelity Coupled Monte-Carlo/Thermal-Hydraulics Calculations

    NASA Astrophysics Data System (ADS)

    Ivanov, Aleksandar; Sanchez, Victor; Ivanov, Kostadin

    2014-06-01

    Monte Carlo methods have been used as reference reactor physics calculation tools worldwide. The advance in computer technology allows the calculation of detailed flux distributions in both space and energy. In most of the cases however, those calculations are done under the assumption of homogeneous material density and temperature distributions. The aim of this work is to develop a consistent methodology for providing realistic three-dimensional thermal-hydraulic distributions by coupling the in-house developed sub-channel code SUBCHANFLOW with the standard Monte-Carlo transport code MCNP. In addition to the innovative technique of on-the fly material definition, a flux-based weight-window technique has been introduced to improve both the magnitude and the distribution of the relative errors. Finally, a coupled code system for the simulation of steady-state reactor physics problems has been developed. Besides the problem of effective feedback data interchange between the codes, the treatment of temperature dependence of the continuous energy nuclear data has been investigated.

  13. Coupled channel approach to the structure of the X(3872)

    SciTech Connect

    Ortega, P. G.; Segovia, J.; Entem, D. R.; Fernandez, F.

    2010-03-01

    We have performed a coupled channel calculation of the 1{sup ++} cc sector including qq and DD* molecular configurations. The calculation was done within a constituent quark model which successfully describes the meson spectrum, in particular, the cc 1{sup --} sector. Two and four-quark configurations are coupled using the {sup 3}P{sub 0} model. The elusive X(3872) meson appears as a new state with a high probability for the DD* molecular component. When the mass difference between neutral and charged states is included, a large D{sup 0}D*{sup 0} component is found which dominates for large distances and breaks isospin symmetry in the physical state. The original cc(2{sup 3}P{sub 1}) state acquires a sizable DD* component and can be identified with the X(3940). We study the B{yields}K{pi}{sup +{pi}-}J/{psi} and B{yields}KD{sup 0}D*{sup 0} decays, finding a good agreement with Belle and BABAR experimental data.

  14. Surface potentials and the calculated selectivity of ion channels.

    PubMed Central

    Miedema, Henk

    2002-01-01

    Ion channels catalyze the transport of ions across biological membranes. A proper understanding of ion-channel functioning is essential to our knowledge of cell physiology, and, in this context, ion-channel selectivity is a key concept. The extent to which a channel permeates two ion species, a and b, is expressed by the permeability ratio, P(a)/P(b). This paper addresses a complication in the calculation of P(a)/P(b) that is related to the existence of surface potentials (psi) and that so far has not been fully appreciated. This paper shows the rather surprising effect of psi on the calculated P(a)/P(b) of a channel that is permeable to two ion species of different valence. If we ignore psi, we conclude, for instance, P(a) > P(b). If we implement psi in the calculation of P(a)/P(b), we may, however, conclude exactly the reverse, i.e., P(a) < P(b). Because electrostatic potentials arise at the surface of essentially all biological membranes, this paper argues for a more critical evaluation of ion channel selectivity measurements. PMID:11751304

  15. Quantum description of coupling to neutron-rearrangement channels in fusion reactions near the Coulomb barrier

    SciTech Connect

    Samarin, V. V.

    2015-10-15

    The fusion cross sections for the {sup 17,18}O+{sup 27}Al, {sup 18}O+{sup 58}Ni, and {sup 6}He+{sup 197}Au reactions were calculated by the coupled-channel method. The radial dependence of matrices that describe coupling to valence-neutron-rearrangement channels was determined with the aid of two-center wave functions. The coupling-strength parameters were evaluated on the basis of numerically solving the time-dependent Schrödinger equation. Satisfactory agreement with experimental data was obtained.

  16. Hydrophobic Coupling of Lipid Bilayer Energetics to Channel Function

    PubMed Central

    Goforth, Robyn L.; Chi, Aung K.; Greathouse, Denise V.; Providence, Lyndon L.; Koeppe, Roger E.; Andersen, Olaf S.

    2003-01-01

    The hydrophobic coupling between membrane-spanning proteins and the lipid bilayer core causes the bilayer thickness to vary locally as proteins and other “defects” are embedded in the bilayer. These bilayer deformations incur an energetic cost that, in principle, could couple membrane proteins to each other, causing them to associate in the plane of the membrane and thereby coupling them functionally. We demonstrate the existence of such bilayer-mediated coupling at the single-molecule level using single-barreled as well as double-barreled gramicidin channels in which two gramicidin subunits are covalently linked by a water-soluble, flexible linker. When a covalently attached pair of gramicidin subunits associates with a second attached pair to form a double-barreled channel, the lifetime of both channels in the assembly increases from hundreds of milliseconds to a hundred seconds—and the conductance of each channel in the side-by-side pair is almost 10% higher than the conductance of the corresponding single-barreled channels. The double-barreled channels are stabilized some 100,000-fold relative to their single-barreled counterparts. This stabilization arises from: first, the local increase in monomer concentration around a single-barreled channel formed by two covalently linked gramicidins, which increases the rate of double-barreled channel formation; and second, from the increased lifetime of the double-barreled channels. The latter result suggests that the two barrels of the construct associate laterally. The underlying cause for this lateral association most likely is the bilayer deformation energy associated with channel formation. More generally, the results suggest that the mechanical properties of the host bilayer may cause the kinetics of membrane protein conformational transitions to depend on the conformational states of the neighboring proteins. PMID:12719487

  17. Amplitude death of coupled hair bundles with stochastic channel noise

    NASA Astrophysics Data System (ADS)

    Kim, Kyung-Joong; Ahn, Kang-Hun

    2014-04-01

    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 an amplitude death phenomenon has been proposed [K.-H. Ahn, J. R. Soc. Interface, 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 nonidentical 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 interbundle coupling strength increases. In its stochastic dynamics, the formation of the amplitude death state of coupled hair bundles can be seen as a sudden suppression of the displacement fluctuation of the hair bundles as the coupling strength increases. The enhancement of the signal-to-noise ratio through the amplitude death phenomenon is clearly seen in the stochastic dynamics. Our numerical results demonstrate that the multiple number of transduction channels per hair bundle is an important factor to the amplitude death phenomenon, because the phenomenon may disappear for a small number of transduction channels due to strong gating noise.

  18. Hindered magnetic dipole transitions between P-wave bottomonia and coupled-channel effects

    NASA Astrophysics Data System (ADS)

    Guo, Feng-Kun; Meißner, Ulf-G.; Yang, Zhi

    2016-09-01

    In the hindered magnetic dipole transitions of heavy quarkonia, the coupled-channel effects originating from the coupling of quarkonia to a pair of heavy and anti-heavy mesons can play a dominant role. Here, we study the hindered magnetic dipole transitions between two P-wave bottomonia, χb (nP) and hb (n‧ P), with n ≠n‧. In these processes the coupled-channel effects are expected to lead to partial widths much larger than the quark model predictions. We estimate these partial widths which, however, are very sensitive to unknown coupling constants related to the vertices χb0 (nP) B B bar . A measurement of the hindered M1 transitions can shed light on the coupled-channel dynamics in these transitions and hence on the size of the coupling constants. We also suggest to check the coupled-channel effects by comparing results from quenched and fully dynamical lattice QCD calculations.

  19. Mechanism of Electromechanical Coupling in Voltage-Gated Potassium Channels

    PubMed Central

    Blunck, Rikard; Batulan, Zarah

    2012-01-01

    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 3–4e+ 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 during

  20. Regulation of heartbeat by G protein-coupled ion channels.

    PubMed

    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. PMID:1701981

  1. Point kinetics calculations with fully coupled thermal fluids reactivity feedback

    SciTech Connect

    Zhang, H.; Zou, L.; Andrs, D.; Zhao, H.; Martineau, R.

    2013-07-01

    The point kinetics model has been widely used in the analysis of the transient behavior of a nuclear reactor. In the traditional nuclear reactor system safety analysis codes such as RELAP5, the reactivity feedback effects are calculated in a loosely coupled fashion through operator splitting approach. This paper discusses the point kinetics calculations with the fully coupled thermal fluids and fuel temperature feedback implemented into the RELAP-7 code currently being developed with the MOOSE framework. (authors)

  2. Effects of weakly coupled channels on quasielastic barrier distributions

    SciTech Connect

    Piasecki, E.; Kisielinski, M.; Swiderski, L.; Keeley, N.; Rusek, K.; Strojek, I.; Gawlikowicz, W.; JastrzePbski, J.; Kordyasz, A.; Trzcinska, A.; Kliczewski, S.; Kowalczyk, M.; Khlebnikov, S.; Koshchiy, E.; Kozulin, E.; Loktev, T.; Smirnov, S.; Krogulski, T.; Mutterer, M.; Piasecki, K.

    2009-11-15

    Heavy-ion collisions often produce fusion barrier distributions with structures displaying a fingerprint of couplings to highly collective excitations. Similar distributions can be obtained from large-angle quasielastic scattering, although in this case, the role of the many weak direct-reaction channels is unclear. For {sup 20}Ne+{sup 90}Zr, we have observed the barrier structures expected for the highly deformed neon projectile; however, for {sup 20}Ne+{sup 92}Zr, we find significant extra absorption into a large number of noncollective inelastic channels. This leads to smearing of the barrier distribution and a consequent reduction in the ''resolving power'' of the quasielastic method.

  3. Flux, coupling, and selectivity in ionic channels of one conformation.

    PubMed Central

    Chen, D P; Eisenberg, R S

    1993-01-01

    Ions crossing biological membranes are described as a concentration of charge flowing through a selective open channel of one conformation and analyzed by a combination of Poisson and Nernst-Planck equations and boundary conditions, called the PNP theory for short. The ion fluxes in this theory interact much as ion fluxes interact in biological channels and mediated transporters, provided the theoretical channel contains permanent charge and has selectivity created by (electro-chemical) resistance at its ends. Interaction occurs because the flux of different ionic species depends on the same electric field. That electric field is a variable, changing with experimental conditions because the screening (i.e., shielding) of the permanent charge within the channel changes with experimental conditions. For example, the screening of charge and the shape of the electric field depend on the concentration of all ionic species on both sides of the channel. As experimental interventions vary the screening, the electric field varies, and thus the flux of each ionic species varies conjointly, and is, in that sense, coupled. Interdependence and interaction are the rule, independence is the exception, in this channel. PMID:7693003

  4. Improving the calculation of magnetic coupling constants in MRPT methods.

    PubMed

    Spivak, Mariano; Angeli, Celestino; Calzado, Carmen J; de Graaf, Coen

    2014-09-01

    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. PMID:24992654

  5. The continuum discretized coupled-channels method and its applications

    NASA Astrophysics Data System (ADS)

    Yahiro, Masanobu; Ogata, Kazuyuki; Matsumoto, Takuma; Minomo, Kosho

    2012-09-01

    This is a review of recent developments in 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.

  6. Eikonal solutions to optical model coupled-channel equations

    NASA Technical Reports Server (NTRS)

    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.

  7. Coupled-channel and screening effects in charmonium spectrum

    SciTech Connect

    Li Baiqing; Meng Ce; Chao Kuangta

    2009-07-01

    Using the same quenched limit as input, we compare the charmonium spectra predicted by two different models, i.e., the coupled-channel model and the screened potential model in the mass region below 4 GeV, in which the contributions from decay channels involving P-wave (as well as even higher excited) D mesons can be neglected. We find that the two models have similar global features in describing the charmonium spectrum since they approximately embody the same effect of the vacuum polarization of dynamical light quark pairs. Adopting these models will be helpful to clarify the nature of the newly discovered charmonium or charmoniumlike states; and the coupled-channel model is more adept in investigating the influences of open-charm thresholds on the charmonium spectrum. In particular, we show the S-wave decay coupling effect on lowering the {chi}{sub c1}(2P) mass toward the DD* threshold, in support of the assignment of the X(3872) as a {chi}{sub c1}(2P)-dominated charmonium state.

  8. Mutual coupling, channel model, and BER for curvilinear antenna arrays

    NASA Astrophysics Data System (ADS)

    Huang, Zhiyong

    This dissertation introduces a wireless communications system with an adaptive beam-former and investigates its performance with different antenna arrays. Mutual coupling, real antenna elements and channel models are included to examine the system performance. In a beamforming system, mutual coupling (MC) among the elements can significantly degrade the system performance. However, MC effects can be compensated if an accurate model of mutual coupling is available. A mutual coupling matrix model is utilized to compensate mutual coupling in the beamforming of a uniform circular array (UCA). Its performance is compared with other models in uplink and downlink beamforming scenarios. In addition, the predictions are compared with measurements and verified with results from full-wave simulations. In order to accurately investigate the minimum mean-square-error (MSE) of an adaptive array in MC, two different noise models, the environmental and the receiver noise, are modeled. The minimum MSEs with and without data domain MC compensation are analytically compared. The influence of mutual coupling on the convergence is also examined. In addition, the weight compensation method is proposed to attain the desired array pattern. Adaptive arrays with different geometries are implemented with the minimum MSE algorithm in the wireless communications system to combat interference at the same frequency. The bit-error-rate (BER) of systems with UCA, uniform rectangular array (URA) and UCA with center element are investigated in additive white Gaussian noise plus well-separated signals or random direction signals scenarios. The output SINR of an adaptive array with multiple interferers is analytically examined. The influence of the adaptive algorithm convergence on the BER is investigated. The UCA is then investigated in a narrowband Rician fading channel. The channel model is built and the space correlations are examined. The influence of the number of signal paths, number of the

  9. Coupled-channels study of fine structure in the {alpha} decay of well deformed nuclei

    SciTech Connect

    Ni Dongdong; Ren Zhongzhou

    2011-06-15

    We formulate a theoretical model for the {alpha} decay of well-deformed even-even nuclei based on the coupled-channel Schroedinger equation. The {alpha}-decay half-lives and fine structures observed in {alpha} decay are well described by the five-channel microscopic calculations. Since the branching ratios to high-spin states are hard to understand in the traditional {alpha}-decay theories, this success could be important to interpret future observations of heavier nuclei. It is also found that the {alpha} transition to high-spin states is a powerful tool to probe the energy spectrum and deformation of daughter nuclei.

  10. Understanding the effect of channel coupling on fusion of 6Li+64Ni

    NASA Astrophysics Data System (ADS)

    Moin Shaikh, Md.; Roy, Subinit

    2016-07-01

    The effect of inelastic excitation and single particle transfer reactions on fusion have been investigated for the system 6Li+64Ni at near barrier energies. The calculations show that a simultaneous coupling to the inelastic excitation of projectile and target along with positive Q-value 1n- and 1p-stripping channels, describes the experimental CF cross sections reasonably well in the below barrier region.

  11. Coupling of individual quantum emitters to channel plasmons

    PubMed Central

    Bermúdez-Ureña, Esteban; Gonzalez-Ballestero, Carlos; 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. PMID:26249363

  12. Coupling of individual quantum emitters to channel plasmons.

    PubMed

    Bermúdez-Ureña, Esteban; Gonzalez-Ballestero, Carlos; 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. PMID:26249363

  13. Quench Protection for the MICE Cooling Channel Coupling Magnet

    SciTech Connect

    Guo, Xing Long; Xu, Feng Yu; Wang, Li; Green, Michael A.; Pan, Heng; Wu, Hong; Liu, X.K.; Jia, Lin Xiang; Amm, Kathleen

    2008-08-02

    This paper describes the passive quench protection system selected for the muon ionization cooling experiment (MICE) cooling channel coupling magnet. The MICE coupling magnet will employ two methods of quench protection simultaneously. The most important method of quench protection in the coupling magnet is the subdivision of the coil. Cold diodes and resistors are put across the subdivisions to reduce both the voltage to ground and the hot-spot temperature. The second method of quench protection is quench-back from the mandrel, which speeds up the spread of the normal region within the coils. Combining quench back with coil subdivision will reduce the hot spot temperature further. This paper explores the effect on the quench process of the number of coil sub-divisions, the quench propagation velocity within the magnet, and the shunt resistance.

  14. Coupling of individual quantum emitters to channel plasmons

    NASA Astrophysics Data System (ADS)

    Bermúdez-Ureña, Esteban; Gonzalez-Ballestero, Carlos; Geiselmann, Michael; Marty, Renaud; Radko, Ilya P.; Holmgaard, Tobias; Alaverdyan, Yury; Moreno, Esteban; García-Vidal, Francisco J.; Bozhevolnyi, Sergey I.; Quidant, Romain

    2015-08-01

    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.

  15. Towards an optical potential for rare-earths through coupled channels

    SciTech Connect

    Nobre, G. P. A.; Herman, M.; Palumbo, A.; Hoblit, S.; Brown, D.; Dietrich, F. S.

    2014-11-11

    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 et al., a model for deforming the spherical Koning-Delaroche optical potential as function of quadrupole and hexadecupole deformations is also proposed. We demonstrate that the obtained results of calculations for total, elastic and inelastic cross sections, as well as elastic and inelastic angular distributions correspond to a remarkably good agreement with experimental data for scattering energies above around a few MeV.

  16. Towards an optical potential for rare-earths through coupled channels

    NASA Astrophysics Data System (ADS)

    Nobre, G. P. A.; Dietrich, F. S.; Herman, M.; Palumbo, A.; Hoblit, S.; Brown, D.

    2014-11-01

    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 et al., a model for deforming the spherical Koning-Delaroche optical potential as function of quadrupole and hexadecupole deformations is also proposed. We demonstrate that the obtained results of calculations for total, elastic and inelastic cross sections, as well as elastic and inelastic angular distributions correspond to a remarkably good agreement with experimental data for scattering energies above around a few MeV.

  17. Coupling Algorithms for Calculating Sensitivities of Population Balances

    SciTech Connect

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

    2008-09-01

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

  18. Large eddy simulation of turbulent channel flow: ILLIAC 4 calculation

    NASA Technical Reports Server (NTRS)

    Kim, J.; Moin, P.

    1979-01-01

    The three-dimensional time dependent equations of motion were numerically integrated for fully-developed turbulent channel flow. A large scale flow field was obtained directly from the solution of these equations, and small scale field motions were simulated through an eddy viscosity model. The calculations were carried out on the ILLIAC 4 computer. The computed flow patterns show that the wall layer consists of coherent structures of low speed and high speed streaks alternating in the spanwise direction. These structures were absent in the regions away from the wall. Hot spots, small localized regions of very large turbulent shear stress, were frequently observed. The profiles of the pressure velocity-gradient correlations show a significant transfer of energy from the normal to the spanwise component of turbulent kinetic energy in the immediate neighborhood of the wall ('the splatting effect').

  19. Isovector channel of quark-meson-coupling model and its effect on symmetry energy

    NASA Astrophysics Data System (ADS)

    Wang, X. B.; Qi, C.; Xu, F. R.

    2011-08-01

    The non-relativistic approximation of the quark-meson-coupling model has been discussed and compared with the Skyrme-Hartree-Fock model which includes spin exchanges. Calculations show that the spin-exchange interaction has important effect on the descriptions of finite nuclei and nuclear matter through the Fock exchange. Also in the quark-meson-coupling model, it is the Fock exchange that leads to a nonlinear density-dependent isovector channel and changes the density-dependent behavior of the symmetry energy.

  20. Towards a Coupled-channel Optical Potential for Rare-earth Nuclei

    NASA Astrophysics Data System (ADS)

    Nobre, G. P. A.; Palumbo, A.; Brown, D.; Herman, M.; Hoblit, S.; Dietrich, F. S.

    2014-04-01

    We present an outline of 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. A model for deforming the spherical Koning-Delaroche optical potential as function of quadrupole and hexadecupole deformations is also proposed, inspired by previous works. We demonstrate that the obtained results of calculations for total, elastic, inelastic, and capture cross sections, as well as elastic and inelastic angular distributions are in remarkably good agreement with experimental data for scattering energies around a few MeV.

  1. Quantum coupled-channels model of nuclear fusion with a semiclassical consideration of neutron rearrangement

    NASA Astrophysics Data System (ADS)

    Karpov, A. V.; Rachkov, V. A.; Samarin, V. V.

    2015-12-01

    Background: Significant enhancement of sub-barrier fusion cross sections owing to neutron transfer with positive Q values was observed in many combinations of colliding nuclei. This degree of freedom has not yet been included into the rigorous quantum coupled-channels (QCC) approach. However, the empirical coupled-channels model with neutron rearrangement [Zagrebaev, Phys. Rev. C 67, 061601 (2003), 10.1103/PhysRevC.67.061601] has already been successfully used in several papers to reproduce and predict cross sections for sub-barrier fusion reactions of stable nuclei. Purpose: The objective of this study is to combine the QCC approach and the empirical model to account for additional channels of neutron rearrangement. Method: Coupling of relative motion to collective degrees of freedom (rotation of nuclei and/or their surface vibrations) are taken into account within the QCC approach. The probability of transfer of x neutrons with a given Q value is estimated semiclassically. Results: The proposed new model was successfully tested on a few combinations of fusing nuclei 40Ca+90,96Zr, 32S+96,90, and 60,64Ni+100Mo. The calculated fusion cross sections and barrier distribution functions agree well with experimental data. Conclusions: The model developed in this work confirms all the conclusions previously made within the empirical coupled-channels model with neutron rearrangement [see Rachkov et al., Phys. Rev. C 90, 014614 (2014), 10.1103/PhysRevC.90.014614]. Moreover, it has an advantage of a more reliable microscopic account for the coupling between relative motion and the collective degrees of freedom. The proposed model can also be used to reproduce the structure of the barrier distribution function. This is a step forward to a complete solution of the long-term problem of accounting for neutron transfer channels in the QCC model.

  2. Vibronic coupling in cyclopentadienyl radical: a method for calculation of vibronic coupling constant and vibronic coupling density analysis.

    PubMed

    Sato, Tohru; Tokunaga, Ken; Tanaka, Kazuyoshi

    2006-01-14

    A method of calculation of vibronic or electron-phonon coupling constant is presented for a Jahn-Teller molecule, cyclopentadienyl radical. It is pointed out that symmetry breaking at degenerate point and violation of Hellmann-Feynman theorem occur in the calculations based on a single Slater determinant. In order to overcome these difficulties, the electronic wave functions are calculated using generalized restricted Hartree-Fock and complete active space self-consistent-field method and the couplings are computed as matrix elements of the electronic operator of the vibronic coupling. Our result agrees well with the experimental and theoretical values. A concept of vibronic coupling density is proposed in order to explain the order of magnitude of the coupling constant from view of the electronic and vibrational structures. It illustrates the local properties of the coupling and enables us to control the interaction. It could open a way to the engineering of vibronic interactions. PMID:16422590

  3. Expressions for Form Factors for Inelastic Scattering and Charge Exchange in Plane-Wave, Distorted-Wave, and Coupled-Channels Reaction Formalisms

    SciTech Connect

    Dietrich, F S

    2006-09-25

    This document is intended to facilitate calculation of inelastic scattering and charge-exchange cross sections in a variety of reaction models, including the plane-wave and distorted-wave approximations and the full coupled-channels treatments. Expressions are given for the coupling potentials between the relevant channels in both coordinate and momentum space. In particular, it is expected that the plane-wave calculations should be useful as a check on the correctness of coupled-channels calculations. The Fourier transform methods used to calculate the plane-wave approximation cross sections are also intended to be used to generate the transition potentials for coupled-channels codes, using a folding model with local effective interactions. Specific expressions are given for calculating transition densities for the folding model in the random phase approximation (RPA).

  4. Coupled channel analysis of molecule picture of Pc(4380 )

    NASA Astrophysics Data System (ADS)

    Shimizu, Yuki; Suenaga, Daiki; Harada, Masayasu

    2016-06-01

    We construct a potential obtained by one-pion exchange for the coupled channel Σc*D ¯ -ΣcD¯ * and solve the coupled Schrödinger equations to determine the binding energy. We find that there exists one or two bound states with the binding energy of several MeV below the threshold of Σc* and D ¯, dominantly made from a Σc* baryon and a D ¯ meson, with the size of about 1.5 fm for a wide parameter region. We also study the pentaquark states including a b quark and/or an anti-b quark. We show that there exist pentaquarks including c b ¯, b c ¯ , and b b ¯, all of which lie at about 10 MeV below the corresponding threshold and have size of about 1.5 fm.

  5. Coupled-channel effects for the bottomonium with realistic wave functions

    NASA Astrophysics Data System (ADS)

    Lu, Yu; Anwar, Muhammad Naeem; Zou, Bing-Song

    2016-08-01

    With Gaussian expansion method (GEM), realistic wave functions are used to calculate coupled-channel effects for the bottomonium under the framework of 3P0 model. The simplicity and accuracy of GEM are explained. We calculate the mass shifts, probabilities of the B meson continuum, S -D mixing angles, strong and dielectric decay widths. Our calculation shows that both S -D mixing and the B meson continuum can contribute to the suppression of the vector meson's dielectric decay width. We suggest more precise measurements on the radiative decays of ϒ (10580 ) and ϒ (11020 ) to distinguish these two effects. The above quantities are also calculated with simple harmonic oscillator (SHO) wave function approximation for comparison. The deviation between GEM and SHO indicates that it is essential to treat the wave functions accurately for near threshold states.

  6. Calculation of anharmonic couplings and THz linewidths in crystalline PETN.

    PubMed

    Pereverzev, Andrey; Sewell, Thomas D; Thompson, Donald L

    2014-03-14

    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. PMID:24628183

  7. Calculation of anharmonic couplings and THz linewidths in crystalline PETN

    SciTech Connect

    Pereverzev, Andrey Sewell, Thomas D. Thompson, Donald L.

    2014-03-14

    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{sup −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.

  8. Beam envelope calculations in general linear coupled lattices

    NASA Astrophysics Data System (ADS)

    Chung, Moses; Qin, Hong; Groening, Lars; Davidson, Ronald C.; Xiao, Chen

    2015-01-01

    The envelope equations and Twiss parameters (β and α) provide important bases for uncoupled linear beam dynamics. For sophisticated beam manipulations, however, coupling elements between two transverse planes are intentionally introduced. The recently developed generalized Courant-Snyder theory offers an effective way of describing the linear beam dynamics in such coupled systems with a remarkably similar mathematical structure to the original Courant-Snyder theory. In this work, we present numerical solutions to the symmetrized matrix envelope equation for β which removes the gauge freedom in the matrix envelope equation for w. Furthermore, we construct the transfer and beam matrices in terms of the generalized Twiss parameters, which enables calculation of the beam envelopes in arbitrary linear coupled systems.

  9. Beam envelope calculations in general linear coupled lattices

    SciTech Connect

    Chung, Moses; Qin, Hong; Groening, Lars; Xiao, Chen; Davidson, Ronald C.

    2015-01-15

    The envelope equations and Twiss parameters (β and α) provide important bases for uncoupled linear beam dynamics. For sophisticated beam manipulations, however, coupling elements between two transverse planes are intentionally introduced. The recently developed generalized Courant-Snyder theory offers an effective way of describing the linear beam dynamics in such coupled systems with a remarkably similar mathematical structure to the original Courant-Snyder theory. In this work, we present numerical solutions to the symmetrized matrix envelope equation for β which removes the gauge freedom in the matrix envelope equation for w. Furthermore, we construct the transfer and beam matrices in terms of the generalized Twiss parameters, which enables calculation of the beam envelopes in arbitrary linear coupled systems.

  10. First Calculation of Hyperon Axial Couplings from Lattice QCD

    SciTech Connect

    Huey-Wen Lin; Konstantinos Orginos

    2007-12-06

    In this work, we report the first lattice calculation of the hyperon axial couplings, using the 2+1-flavor MILC configurations and domain-wall fermion valence quarks. Both the $\\Sigma$ and $\\Xi$ axial couplings are for the first time done in lattice QCD, and we find the numbers with greater precision than previous chiral perturbation theory and large-$N_c$ theory estimate: $g_{\\Sigma\\Sigma} = 0.450(21)_{\\rm stat}(22)_{\\rm syst}$ and $g_{\\Xi\\Xi} = -0.277(15)_{\\rm stat}(16)_{\\rm syst}$. As a side product, we also determine the low-energy chiral parameters $D$ and $F$ extracted from these coupling constants: $D=0.715(6)_{\\rm stat}(6)_{\\rm syst}$ and $F=0.453(5)_{\\rm stat}(5)_{\\rm syst}$.

  11. Finite difference time domain calculations of antenna mutual coupling

    NASA Technical Reports Server (NTRS)

    Luebbers, Raymond J.; Kunz, Karl S.

    1991-01-01

    The Finite Difference Time Domain (FDTD) technique was applied to a wide variety of electromagnetic analysis problems, including shielding and scattering. However, the method has not been exclusively applied to antennas. Here, calculations of self and mutual admittances between wire antennas are made using FDTD and compared with results obtained during the method of moments. The agreement is quite good, indicating the possibilities for FDTD application to antenna impedance and coupling.

  12. Finite difference time domain calculations of antenna mutual coupling

    NASA Technical Reports Server (NTRS)

    Luebbers, Raymond J.; Kunz, Karl S.

    1991-01-01

    The Finite Difference Time Domain (FDTD) technique has been applied to a wide variety of electromagnetic analysis problems, including shielding and scattering. However, the method has not been extensively applied to antennas. In this short paper calculations of self and mutual admittances between wire antennas are made using FDTD and compared with results obtained using the Method of Moments. The agreement is quite good, indicating the possibilities for FDTD application to antenna impedance and coupling.

  13. A liquid oxygen calculator for fasted channel catfish

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A review of scientific literature concerning channel catfish Ictalurus punctatus respiration resulted in development of a Microsoft Excel© spreadsheet for estimating the volume of oxygen consumed by a given fasted channel catfish biomass. Entry of ten variables into the spreadsheet provides estimate...

  14. Transmembrane allosteric coupling of the gates in a potassium channel

    PubMed Central

    Wylie, Benjamin J.; Bhate, Manasi P.; McDermott, Ann E.

    2014-01-01

    It has been hypothesized that transmembrane allostery is the basis for inactivation of the potassium channel KcsA: opening the intracellular gate is spontaneously followed by ion expulsion at the extracellular selectivity filter. This suggests a corollary: following ion expulsion at neutral pH, a spontaneous global conformation change of the transmembrane helices, similar to the motion involved in opening, is expected. Consequently, both the low potassium state and the low pH state of the system could provide useful models for the inactivated state. Unique NMR studies of full-length KcsA in hydrated bilayers provide strong evidence for such a mutual coupling across the bilayer: namely, upon removing ambient potassium ions, changes are seen in the NMR shifts of carboxylates E118 and E120 in the pH gate in the hinges of the inner transmembrane helix (98–103), and in the selectivity filter, all of which resemble changes seen upon acid-induced opening and inhibition and suggest that ion release can trigger channel helix opening. PMID:24344306

  15. Strongly coupled turbulent gas-particle flows in vertical channels

    NASA Astrophysics Data System (ADS)

    Fox, Rodney O.; Capecelatro, Jesse; Desjardins, Olivier

    2015-11-01

    Eulerian-Lagrangian (EL) simulations of strongly coupled (high mass loading) gas-particle flows in vertical channels are performed with the purpose of exploring the fundamental physics of fully developed, wall-bounded multiphase turbulence. An adaptive spatial filter is developed that accurately decomposes the total granular energy of the particles into correlated and uncorrelated components at each location in the wall-normal direction of the flow. In this manner, Reynolds- and phase-averaged (PA) two-phase turbulence statistics up to second order are reported for both phases and for three values of the PA mean fluid velocity. As expected due to the high mass loading, in all cases the turbulence production due to mean drag dominates production due to mean shear. A multiphase LRR-IP Reynolds-stress turbulence model is developed to predict the turbulent flow statistics as a function of the wall-normal distance. Using a correlation for the vertical drift velocity developed from the EL data, the turbulence model predictions agree satisfactorily with all of one-point EL statistics for the vertical channel flows, as well as for the homogeneous cluster-induced turbulence (CIT) statistics reported previously. Funded by U.S. National Science Foundation (CBET-1437865).

  16. High-accuracy coupled cluster calculations of atomic properties

    SciTech Connect

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

    2015-01-22

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

  17. Black hole thermodynamics from calculations in strongly coupled gauge theory.

    PubMed

    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. PMID:11290159

  18. Parallelization strategy for large-scale vibronic coupling calculations.

    PubMed

    Rabidoux, Scott M; Eijkhout, Victor; Stanton, John F

    2014-12-26

    The vibronic coupling model of Köppel, Domcke, and Cederbaum is a powerful means to understand, predict, and analyze electronic spectra of molecules, especially those that exhibit phenomena that involve breakdown of the Born-Oppenheimer approximation. In this work, we describe a new parallel algorithm for carrying out such calculations. The algorithm is conceptually founded upon a "stencil" representation of the required computational steps, which motivates an efficient strategy for coarse-grained parallelization. The equations involved in the direct-CI type diagonalization of the model Hamiltonian are presented, the parallelization strategy is discussed in detail, and the method is illustrated by calculations involving direct-product basis sets with as many as 17 vibrational modes and 130 billion basis functions. PMID:25295469

  19. Quench Protection for the MICE Cooling Channel CouplingMagnet

    SciTech Connect

    Green, M.A.; Wang, L.; Guo, X.L.

    2007-11-20

    The MICE coupling coil is fabricated from Nb-Ti, which hashigh quench propagation velocities within the coil in all directionscompared to coils fabricated with other superconductors such as niobiumtin. The time for the MICE coupling coil to become fully normal throughnormal region propagation in the coil is shorter than the time needed fora safe quench (as defined by a hot-spot temperature that is less than 300K). A MICE coupling coil quench was simulated using a code written at theInstitute of Cryogenics and Superconductive Technology (ICST) at theHarbin Institute of Technology (HIT). This code simulates quench backfrom the mandrel as well as normal region propagation within the coil.The simulations included sub-division of the coil. Each sub-division hasa back to back diodes and resistor across the coil. Current flows in theresistor when there is enough voltage across the coil to cause current toflow through the diodes in the forward direction. The effects of thenumber of coil sub-divisions and the value of the resistor across thesub-division on the quench were calculated with and without quench back.Sub-division of the coupling coil reduces the peak voltage to ground, thelayer-to-layer voltage and the magnet hot-spot temperature. Quench backreduces the magnet hot-spot temperature, but the peak voltage to groundand layer-to-layer voltage are increased, because the magnet quenchesfaster. The resistance across the coil sub-division affects both thehot-spot temperature and the peak voltage to ground.

  20. Two-center convergent close-coupling calculations for positron-lithium collisions

    SciTech Connect

    Lugovskoy, A. V.; Kadyrov, A. S.; Bray, I.; Stelbovics, A. T.

    2010-12-15

    We report on two-center convergent close-coupling calculations of positron-lithium collisions. The target is treated as one active electron interacting with an inert ion core. The positronium formation channels are taken into account explicitly utilizing both negative- and positive-energy Laguerre-based states. A large number of channels and high partial waves are used to ensure the convergence of the cross sections. We find the Ramsauer-Townsend minimum in total and elastic cross sections at an impact energy E of about 0.0016 eV. As found previously for H and He, the contributions to the breakup cross section from both the Li and the Ps centers become the same as the threshold is approached.

  1. Coupled cluster calculations on TiO2 nanoclusters

    SciTech Connect

    Berardo, Enrico; Hu, Hanshi; Kowalski, Karol; Zwijnenburg, Martijn A.

    2013-08-14

    The excitation energies of the four lowest-lying singlet excited states of the TiO2 Ti2O4 and Ti3O6 clusters are calculated by a variety of different Equation-of-Motion Coupled Cluster (EOM-CC) approaches in order to obtain benchmark values for the optical excitations of titanium dioxide clusters. More specifically we investigate what is the effect of the inclusion of triple excitations "triples" in the (EOM-)CC scheme on the calculated excited states of those clusters. While for the monomer and dimer the inclusion of triples causes only a rigid shift in the excitation energies, in the case of the trimer the crossing of the interested states is observed. Coupled cluster approaches where triples are treated perturbatively were found to offer no advantage over EOM-CCSD, whereas the active-space methods (EOM-CCSDt(II/I)) proved to yield results very close to the full EOM-CCSDT, but at a much lower computational cost.

  2. Coupled-channel analysis of K{lambda} production in the nucleon resonance region

    SciTech Connect

    Shklyar, V.; Lenske, H.; Mosel, U.

    2005-07-01

    A unitary coupled-channel effective Lagrangian model is applied to the combined analysis of the ({pi},{gamma})N{yields}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 in the calculations. The main resonance contributions to the process stem from the S{sub 11}(1650),P{sub 13}(1720), and P{sub 13}(1900) states. The second peak 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.

  3. A microscopic, coupled-channel theory of pion scattering

    SciTech Connect

    Kagarlis, M.A.; Johnson, M.B.; Fortune, H.T.

    1995-05-15

    The authors develop a new and comprehensive coordinate-space theory of pion-nucleus scattering to facilitate disentangling the conventional aspects of pion scattering from the non-conventional ones relevant to issues of hadron dynamics. They work in coordinate space in order to both unify and extend the relatively extensive and successful analyses of exclusive pion-nucleus reactions previously made within a similar framework. They construct the optical potential microscopically in shell-model framework by summing particle-hole pair configurations, leading naturally to a coupled-channel formulation. The theory includes a complete treatment of all spin-isospin components of the pion-nucleon scattering amplitude, and Fermi averaging is done explicitly. The authors present numerical results showing the significance of Fermi motion and spin dependence on charge-exchange angular distributions: Single and double spin flip are shown to play dominant and generally unappreciated roles in charge-exchange reactions, and corrections for Fermi motion are shown to be needed in order to quantitatively separate medium effects from conventional multiple scattering. 72 refs., 11 figs.

  4. 2 π production in the Giessen coupled-channels model

    NASA Astrophysics Data System (ADS)

    Shklyar, V.; Lenske, H.; Mosel, U.

    2016-04-01

    The coupled-channels Lagrangian approach underlying the Giessen model (GiM) is extended to describe the π N →π N ,2 π N scattering in the resonance energy region. As a feasibility study we investigate single- and double-pion production up to the second resonance region. The 2 π N production has been significantly improved by using the isobar approximation with σ N and π Δ (1232 ) in the intermediate state. The three-body unitarity is maintained up to an 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 π N →π N ,π0π0N reactions in the Roper resonance region. We obtain Rσ N(1440 ) =27-9+4% and Rπ Δ(1440 ) =12-3+5% for the σ N and π Δ (1232 ) decay branching ratios of N*(1440 ) , respectively. The extracted π N inelasticities and reaction amplitudes are consistent with the results from other groups.

  5. A coupled channel study of HN2 unimolecular decay based on a global ab initio potential surface

    NASA Technical Reports Server (NTRS)

    Koizumi, Hiroyasu; Schatz, George C.; Walch, Stephen P.

    1991-01-01

    The unimolecular decay lifetimes of several vibrational states of HN2 are determined on the basis of an accurate coupled channel dynamics study using a global analytical potential surface. The surface reproduces the ab initio points with an rms error of 0.08 kcal/mol for energies below 20 kcal/mol. Modifications to the potential that describe the effect of improving the basis set in the ab initio calculations are provided. Converged coupled channel calculations are performed for the ground rotational state of HN2 to determine the lifetimes of the lowest ten vibrational states. Only the ground vibrational state (000) and first excited bend (001) are found to have lifetimes longer than 1 ps. The lifetimes of these states are estimated at 3 x 10 to the -9th and 2 x 10 to the -10th s, respectively. Variation of these results with quality of the ab initio calculations is not more than a factor of 5.

  6. Radial Moment Calculations of Coupled Electron-Photon Beams

    SciTech Connect

    FRANKE,BRIAN C.; LARSEN,EDWARD W.

    2000-07-19

    The authors consider the steady-state transport of normally incident pencil beams of radiation in slabs of material. A method has been developed for determining the exact radial moments of 3-D beams of radiation as a function of depth into the slab, by solving systems of 1-D transport equations. They implement these radial moment equations in the ONEBFP discrete ordinates code and simulate energy-dependent, coupled electron-photon beams using CEPXS-generated cross sections. Modified P{sub N} synthetic acceleration is employed to speed up the iterative convergence of the 1-D charged particle calculations. For high-energy photon beams, a hybrid Monte Carlo/discrete ordinates method is examined. They demonstrate the efficiency of the calculations and make comparisons with 3-D Monte Carlo calculations. Thus, by solving 1-D transport equations, they obtain realistic multidimensional information concerning the broadening of electron-photon beams. This information is relevant to fields such as industrial radiography, medical imaging, radiation oncology, particle accelerators, and lasers.

  7. The effect of pinning on drag in coupled one-dimensional channels of particles

    NASA Astrophysics Data System (ADS)

    Bairnsfather, C.; Olson Reichhardt, C. J.; Reichhardt, C.

    2011-04-01

    We consider a simple model for examining the effects of quenched disorder on drag consisting of particles interacting via a Yukawa potential that are placed in two coupled one-dimensional channels. The particles in one channel are driven and experience a drag from the undriven particles in the second channel. In the absence of pinning, for a finite driving force there is no pinned phase; instead, there are two dynamical regimes of completely coupled or locked flow and partially coupled flow. When pinning is added to one or both channels, we find that a remarkably rich variety of dynamical phases and drag effects arise that can be clearly identified by features in the velocity force curves. The presence of quenched disorder in only the undriven channel can induce a pinned phase in both channels. Above the depinning transition, the drag on the driven particles decreases with increasing pinning strength, and for high enough pinning strength, the particles in the undriven channel reach a reentrant pinned phase which produces a complete decoupling of the channels. We map out the dynamic phase diagrams as a function of pinning strength and the density of pinning in each channel. Our results may be relevant for understanding drag coupling in 1D Wigner crystal phases, and the effects we observe could also be explored using colloids in coupled channels produced with optical arrays, vortices in nanostructured superconductors, or other layered systems where drag effects arise.

  8. RELATIVISTIC R-MATRIX CLOSE-COUPLING CALCULATIONS FOR PHOTOIONIZATION OF Si-LIKE Ni XV

    SciTech Connect

    Singh, Jagjit; Jha, A. K. S.; Mohan, Man

    2010-02-01

    We present relativistic close-coupling photoionization calculations of Ni XV using the Breit-Pauli R-matrix method to obtain photoionization cross section of Ni XV from the ground state 3s {sup 2}3p {sup 2}({sup 3} P {sub 0}) and the lowest four 3s {sup 2}3p {sup 2} ({sup 3} P {sub 1,2}, {sup 1} D {sub 2}, {sup 1} S {sub 0}) excited states. A multiconfiguration eigenfunction expansion of the core Ni XVI is employed with configurations 3s {sup 2}3p, 3s3p {sup 2}, 3s {sup 2}3d, 3p {sup 3}, 3s3p3d, 3p {sup 2}3d, 3s3d {sup 2}, 3p3d {sup 2}. We have included the lowest 40 target level states of Ni XVI in the photoionization calculations of Ni XV. Cross sections are determined by the Rydberg series of autoionizing resonances converging to several ionic states of Ni XVI. In our calculations, we have taken into account all the important physical effects such as exchange, channel coupling, and short-range correlation. Further, relativistic effects are incorporated by including mass correction, Darwin term, and spin-orbit interaction terms. The present calculations using the lowest 40 target levels of Ni XVI are presented for the first time and can be useful for modeling the ionization balance of Ni XV in laboratory and astrophysical plasmas.

  9. Fade margin calculation for channels impaired by Rician fading

    NASA Technical Reports Server (NTRS)

    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.

  10. Autocorrelation function of channel matrix in few-mode fibers with strong mode coupling.

    PubMed

    Hu, Qian; Shieh, William

    2013-09-23

    Channel matrix plays a critical role in receiver design and ultimate channel performance. To fully describe the channel matrix of a few-mode fiber (FMF), we choose the generalized high-dimensional Gell-Mann matrices, an equivalent of the 2-dimensional Pauli matrices used for a single-mode fiber (SMF), as the basis for the channel matrix decomposition. The frequency dependence of channel matrix can be studied in terms of the autocorrelation function (ACF), showing how fast channel changes in frequency domain. In this paper, we derive a canonical stochastic differential equation (SDE) for the FMF channel matrix in the regime of strong coupling. With the SDE, we develop an analytical form for the ACF of FMF channel matrix, from which the channel correlation bandwidth is obtained. PMID:24104107

  11. Fully Coupled Channel Approach to Doubly Strange s-Shell Hypernuclei

    SciTech Connect

    Nemura, H.; Shinmura, S.; Akaishi, Y.; Myint, Khin Swe

    2005-05-27

    We describe ab initio calculations of doubly strange, S=-2, s-shell hypernuclei ({sub {lambda}}{sub {lambda}}{sup 4}H, {sub {lambda}}{sub {lambda}}{sup 5}H, {sub {lambda}}{sub {lambda}}{sup 5}He, and {sub {lambda}}{sub {lambda}}{sup 6}He) as a first attempt to explore the few-body problem of the full-coupled channel scheme for these systems. The wave function includes {lambda}{lambda}, {lambda}{sigma}, N{xi}, and {sigma}{sigma} channels. Minnesota NN, D2{sup '} YN, and simulated YY potentials based on the Nijmegen hard-core model are used. Bound-state solutions of these systems are obtained. We find that a set of phenomenological B{sub 8}B{sub 8} interactions among the octet baryons in S=0,-1, and -2 sectors, which is consistent with all of the available experimental binding energies of S=0,-1, and -2 s-shell (hyper)nuclei, can predict a particle stable bound state of {sub {lambda}}{sub {lambda}}{sup 4}H. For {sub {lambda}}{sub {lambda}}{sup 5}H and {sub {lambda}}{sub {lambda}}{sup 5}He, {lambda}N-{sigma}N and {xi}N-{lambda}{sigma} potentials significantly affect the net {lambda}{lambda}-N{xi} coupling, and a large {xi} probability is obtained even for a weaker {lambda}{lambda}-N{xi} potential.

  12. High accuracy modeling for advanced nuclear reactor core designs using Monte Carlo based coupled calculations

    NASA Astrophysics Data System (ADS)

    Espel, Federico Puente

    The main objective of this PhD research is to develop a high accuracy modeling tool using a Monte Carlo based coupled system. The presented research comprises the development of models to include the thermal-hydraulic feedback to the Monte Carlo method and speed-up mechanisms to accelerate the Monte Carlo criticality calculation. Presently, deterministic codes based on the diffusion approximation of the Boltzmann transport equation, coupled with channel-based (or sub-channel based) thermal-hydraulic codes, carry out the three-dimensional (3-D) reactor core calculations of the Light Water Reactors (LWRs). These deterministic codes utilize nuclear homogenized data (normally over large spatial zones, consisting of fuel assembly or parts of fuel assembly, and in the best case, over small spatial zones, consisting of pin cell), which is functionalized in terms of thermal-hydraulic feedback parameters (in the form of off-line pre-generated cross-section libraries). High accuracy modeling is required for advanced nuclear reactor core designs that present increased geometry complexity and material heterogeneity. Such high-fidelity methods take advantage of the recent progress in computation technology and coupled neutron transport solutions with thermal-hydraulic feedback models on pin or even on sub-pin level (in terms of spatial scale). The continuous energy Monte Carlo method is well suited for solving such core environments with the detailed representation of the complicated 3-D problem. The major advantages of the Monte Carlo method over the deterministic methods are the continuous energy treatment and the exact 3-D geometry modeling. However, the Monte Carlo method involves vast computational time. The interest in Monte Carlo methods has increased thanks to the improvements of the capabilities of high performance computers. Coupled Monte-Carlo calculations can serve as reference solutions for verifying high-fidelity coupled deterministic neutron transport methods

  13. TRPV1 channels are functionally coupled with BK(mSlo1) channels in rat dorsal root ganglion (DRG) neurons.

    PubMed

    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. PMID:24147119

  14. Solving non-Markovian open quantum systems with multi-channel reservoir coupling

    SciTech Connect

    Broadbent, Curtis J.; Jing, Jun; Yu, Ting; Eberly, Joseph H.

    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.

  15. Coupled-cluster based basis sets for valence correlation calculations

    NASA Astrophysics Data System (ADS)

    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.

  16. Coupled-cluster based basis sets for valence correlation calculations.

    PubMed

    Claudino, Daniel; Gargano, Ricardo; Bartlett, Rodney J

    2016-03-14

    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 ⟨r(n)⟩ (-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. PMID:26979680

  17. Dean flow-coupled inertial focusing in curved channels

    PubMed Central

    Ramachandraiah, Harisha; Ardabili, Sahar; Faridi, Asim M.; Gantelius, Jesper; Kowalewski, Jacob M.; Mårtensson, Gustaf; Russom, Aman

    2014-01-01

    Passive particle focusing based on inertial microfluidics was recently introduced as a high-throughput alternative to active focusing methods that require an external force field to manipulate particles. In inertial microfluidics, dominant inertial forces cause particles to move across streamlines and occupy equilibrium positions along the faces of walls in flows through straight micro channels. In this study, we systematically analyzed the addition of secondary Dean forces by introducing curvature and show how randomly distributed particles entering a simple u-shaped curved channel are focused to a fixed lateral position exiting the curvature. We found the lateral particle focusing position to be fixed and largely independent of radius of curvature and whether particles entering the curvature are pre-focused (at equilibrium) or randomly distributed. Unlike focusing in straight channels, where focusing typically is limited to channel cross-sections in the range of particle size to create single focusing point, we report here particle focusing in a large cross-section area (channel aspect ratio 1:10). Furthermore, we describe a simple u-shaped curved channel, with single inlet and four outlets, for filtration applications. We demonstrate continuous focusing and filtration of 10 μm particles (with >90% filtration efficiency) from a suspension mixture at throughputs several orders of magnitude higher than flow through straight channels (volume flow rate of 4.25 ml/min). Finally, as an example of high throughput cell processing application, white blood cells were continuously processed with a filtration efficiency of 78% with maintained high viability. We expect the study will aid in the fundamental understanding of flow through curved channels and open the door for the development of a whole set of bio-analytical applications. PMID:25379077

  18. Measurements and coupled reaction channels analysis of one- and two-proton transfer reactions for the 28Si + 90,94Zr systems

    NASA Astrophysics Data System (ADS)

    Kalkal, Sunil; Mandal, S.; Jhingan, A.; Gehlot, J.; Sugathan, P.; Golda, K. S.; Madhavan, N.; Garg, Ritika; Goyal, Savi; Mohanto, Gayatri; Sandal, Rohit; Chakraborty, Santosh; Verma, Shashi; Behera, Bivash; Eleonora, G.; Wollersheim, H. J.; Singh, R.

    2012-03-01

    Measurements of angular distributions for one- and two-proton stripping reactions for 28Si + 90,94Zr systems were performed at 120 MeV. The experiment was carried out with the 28Si beam at Inter University Accelerator Center, New Delhi. The theoretical calculations were performed using the quantum mechanical coupled reaction channels code fresco. The distorted wave Born approximation calculations reproduced the experimental angular distributions for the one-proton transfer channel for both the systems reasonably well but failed for the two-proton transfer channel. Coupled channels calculations including various intermediate states (involving target and projectile inelastic excitations before and/or after transfer) along with the sequential transfer were able to reproduce the two-proton transfer angular distributions for both the systems reasonably well. It seems that at an energy above the Coulomb barrier, there is significant contribution of the indirect multistep and sequential transfer to the two-proton stripping reaction.

  19. Proton-Nucleus Total Cross Sections in Coupled-Channel Approach

    NASA Technical Reports Server (NTRS)

    Tripathi, R. K.; Wilson, John W.; Cucinotta, Francis A.

    2000-01-01

    Recently, nucleon-nucleon (N-N) cross sections in the medium have been extracted directly from experiment. The in-medium N-N cross sections form the basic ingredients of several heavy-ion scattering approaches including the coupled-channel approach developed at the Langley Research Center. In the present study the ratio of the real to the imaginary part of the two-body scattering amplitude in the medium was investigated. These ratios are used in combination with the in-medium N-N cross sections to calculate total proton-nucleus cross sections. The agreement is excellent with the available experimental data. These cross sections are needed for the radiation risk assessment of space missions.

  20. Dynamical coupled-channels study of meson production reactions from EBAC@Jlab

    SciTech Connect

    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.

  1. Dynamical coupled-channels study of meson production reactions from EBACatJLab

    SciTech Connect

    Kamano, Hiroyuki

    2011-10-24

    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.

  2. Coupled-Channel Computation of Direct Neutron Capture on Non-Spherical Nuclei

    NASA Astrophysics Data System (ADS)

    Arbanas, Goran; Thompson, Ian; Escher, Jutta; Nunes, Filomena; Elster, Charlotte; Zhang, Shi-Sheng

    2014-09-01

    Models of direct neutron capture of neutrons have so far accounted for the effects of non-spherical nuclei either in the incoming wave functions (via non-spherical optical model potentials), or in the final bound states (via non-spherical real potential wells), but not in both. Since it is known that spherical optical potentials do not give a good reproduction of low energy neutron-scattering observables of deformed nuclei, we have performed calculations in which the initial and final states are both treated in a self-consistent, non-spherical-nucleus picture. We have done this in the coupled-channels model of nuclear reactions implemented in the FRESCO code by using the same deformation-length for the couplings to the rotational-band states in the incoming and the final state configurations. We compute direct capture using this method for even-mass calcium isotopes 40 , 42 , 44 , 46 , 48Ca to study the effect across the two closed neutron shells, for neutron-rich even-mass tin isotopes relevant to models of astrophysical nucleosynthesis, and for 56Fe that is an important structural material used in nuclear applications. Models of direct neutron capture of neutrons have so far accounted for the effects of non-spherical nuclei either in the incoming wave functions (via non-spherical optical model potentials), or in the final bound states (via non-spherical real potential wells), but not in both. Since it is known that spherical optical potentials do not give a good reproduction of low energy neutron-scattering observables of deformed nuclei, we have performed calculations in which the initial and final states are both treated in a self-consistent, non-spherical-nucleus picture. We have done this in the coupled-channels model of nuclear reactions implemented in the FRESCO code by using the same deformation-length for the couplings to the rotational-band states in the incoming and the final state configurations. We compute direct capture using this method for even

  3. Fusion and neutron transfer reactions with weakly bound nuclei within time-dependent and coupled channel approaches

    NASA Astrophysics Data System (ADS)

    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.

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

    DOE PAGESBeta

    García-Chocano, Victor M.; López-Rios, Tomás; Krokhin, Arkadii; Sanchez-Dehesa, Jose

    2011-12-23

    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 amore » 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.« less

  5. Astrophysical S-factor for 6Li(ρ, γ)7Be in the coupled-channel Gamow shell model

    NASA Astrophysics Data System (ADS)

    Dong, G. X.; Fossez, K.; Michel, N.; Płoszajczak, M.

    2016-02-01

    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 6Li. 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 (31+, 01+ and 21+) of 6Li. All relevant E1, M1, and E2 transitions from the initial continuum states in 7Be to the final bound states (3/21- and 1/21-) are included. It is found that the calculated total astrophysical S factor for this reaction agrees well with the experimental data.

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

    SciTech Connect

    García-Chocano, Victor M.; López-Rios, Tomás; Krokhin, Arkadii; Sanchez-Dehesa, Jose

    2011-12-23

    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.

  7. Dual Lattice Boltzmann method for electrokinetic coupling : behavior at high and low salinities in rough channels.

    NASA Astrophysics Data System (ADS)

    Fiorentino, Eve-Agnès; Toussaint, Renaud; Jouniaux, Laurence

    2014-05-01

    We study the coupling between hydraulic and electric flows in a porous medium at small scale using the Lattice Boltzmann method. This method is a computational fluid dynamics technique that is used for advection and diffusion modeling. We implement a coupled Lattice Boltzmann algorithm that solves both the mass transport and the electric field arising from charges displacements. The streaming potential and electroosmosis phenomena occur in a variety of situations and derive from this coupling. We focus on the streaming potential which is described using the ratio between the created potential difference and the applied pressure gradient. The streaming potential is assumed to be a linear function of the fluid conductivity, but experimental results highlight anomalous behaviors at low and high salinity. We try to account for them by setting extreme conditions that are likely to generate non-linearities. Several pore radii are tested so as to determine what is the effect of a radius that is comparable to the Debye length, the screening length of the electric potential, due to the ions in the electrolyte. The volumetric integral of the electrical current is calculated for comparison with the 2D simulations. High values of zeta potential are tested to verify if the discrepancy regarding the theoretical result is concentration-dependent. We try to include a surface conductivity term in the coefficient formulation. Some tests including a rugosity on the channel walls are performed. All of these attempts show a normal behaviour of the streaming potential at high salinity. We observe a decrease of the ratio at low conductivity, showing that this ratio is modified when the pore radius becomes negligible compared with the Debye length, which is physically meaningful in little pores at low concentrations. References : S. Pride. Governing equations for the coupled electromagnetics and acoustics of porous media. Physical Review B, 50 : 15678-15696, 1994. D. A. Wolf

  8. Cut-off rate calculations for the outer channel in a concatenated cooling system

    NASA Technical Reports Server (NTRS)

    Herro, M. A.; Costello, D. J., Jr.; Hu, L.

    1984-01-01

    Concatenated codes were long used as a practical means of achieving long block or constraint lengths for combating errors on very noisy channels. The inner and outer encoders are normally separated by an interleaver, so that decoded error bursts coming from the inner decoder are randomized before entering the outer decoder. The effectiveness of this interleaver is examined by calculating the cut-off rate of the outer channel seen by the outer decoder with and without interleaving. Interleaving never hurts the performance of a concatenated code, and when the inner code rate is near the cut-off rate of the inner channel, interleaving significantly improves code performance.

  9. Calculation of coupling coefficients for equations of multipoint kinetics

    NASA Astrophysics Data System (ADS)

    Ioannisian, M. V.

    2013-12-01

    The multipoint kinetics equations for fission reaction rate are developed. The algorithm for computation of coupling coefficients is implemented within the MCU-5 code. Results from approbation of the method using the model problem and experimental data are presented.

  10. Approximate analytical calculation of the mach configuration of steady shock waves in a plane constricting channel

    NASA Astrophysics Data System (ADS)

    Medvedev, A. E.; Fomin, V. M.

    1998-05-01

    An approximate analytical model for calculation of the parameters of a steady gas flow inside a plane constricting channel formed by two symmetrically positioned wedges is suggested. A Mach configuration of shock waves (triple point) is formed in the channel when the wedge angles are larger than some critical value. The flow calculation in a constricting channel reduces to the solution of the iterative problem for a system of nonlinear algebraic equations. The configurations of shock waves, the slipstream, and the sonic line are described by the proposed model of a gas flow. A comparison of the results obtained using this model allows a fairly accurate calculation of the Mach stem and the length of the subsonic-flow region.

  11. Radially excited axial mesons and the enigmatic Zc and Zb in a coupled-channel model

    NASA Astrophysics Data System (ADS)

    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.

  12. Unitary coupled-channels model for three-mesons decays of heavy mesons

    SciTech Connect

    Hiroyuki Kamano; Nakamura, Satoshi X.; Lee, Tsung-Shung H.; Sato, Toru

    2011-12-16

    In this study, a unitary coupled-channels model is presented for investigating the decays of heavy mesons and excited meson states into three light pseudoscalar mesons. The model accounts for the three-mesons final state interactions in the decay processes, as required by both the three-body and two-body unitarity conditions. In the absence of the Z-diagram mechanisms that are necessary consequences of the three-body unitarity, our decay amplitudes are reduced to a form similar to those used in the so-called isobar-model analysis. We apply our coupled-channels model to the three-pions decays of α1(1260), π2(1670), π2(2100), and D0 mesons, and show that the Z-diagram mechanisms can contribute to the calculated Dalitz plot distributions by as much as 30% in magnitudes in the regions where f0(600), ρ(770), and f2(1270) dominate the distributions. Also, by fitting to the same Dalitz plot distributions, we demonstrate that the decay amplitudes obtained with the unitary model and the isobar model can be rather different, particularly in the phase that plays a crucial role in extracting the CKM CP-violating phase from the data of B meson decays. Our results indicate that the commonly used isobar model analysis must be extended to account for the final state interactions required by the three-body unitarity to reanalyze the three-mesons decays of heavy mesons, thereby exploring hybrid or exotic mesons, and signatures of physics beyond the standard model.

  13. Unitary coupled-channels model for three-mesons decays of heavy mesons

    DOE PAGESBeta

    Hiroyuki Kamano; Nakamura, Satoshi X.; Lee, Tsung-Shung H.; Sato, Toru

    2011-12-16

    In this study, a unitary coupled-channels model is presented for investigating the decays of heavy mesons and excited meson states into three light pseudoscalar mesons. The model accounts for the three-mesons final state interactions in the decay processes, as required by both the three-body and two-body unitarity conditions. In the absence of the Z-diagram mechanisms that are necessary consequences of the three-body unitarity, our decay amplitudes are reduced to a form similar to those used in the so-called isobar-model analysis. We apply our coupled-channels model to the three-pions decays of α1(1260), π2(1670), π2(2100), and D0 mesons, and show that themore » Z-diagram mechanisms can contribute to the calculated Dalitz plot distributions by as much as 30% in magnitudes in the regions where f0(600), ρ(770), and f2(1270) dominate the distributions. Also, by fitting to the same Dalitz plot distributions, we demonstrate that the decay amplitudes obtained with the unitary model and the isobar model can be rather different, particularly in the phase that plays a crucial role in extracting the CKM CP-violating phase from the data of B meson decays. Our results indicate that the commonly used isobar model analysis must be extended to account for the final state interactions required by the three-body unitarity to reanalyze the three-mesons decays of heavy mesons, thereby exploring hybrid or exotic mesons, and signatures of physics beyond the standard model.« less

  14. External iterative coupling strategy for surface-subsurface flow calculations in surface irrigation

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Coupling the unsteady open-channel flow equations of surface irrigation with the equation of variably saturated porous media flow is a computationally complex problem, because of the dependence of infiltration on flow depths. Several models of this coupled process have been developed, all of which ...

  15. TRPV4 and KCa ion channels functionally couple as osmosensors in the paraventricular nucleus

    PubMed Central

    Feetham, C H; Nunn, N; Lewis, R; Dart, C; Barrett-Jolley, R

    2015-01-01

    Background and Purpose Transient receptor potential vanilloid type 4 (TRPV4) and calcium-activated potassium channels (KCa) mediate osmosensing in many tissues. Both TRPV4 and KCa channels are found in the paraventricular nucleus (PVN) of the hypothalamus, an area critical for sympathetic control of cardiovascular and renal function. Here, we have investigated whether TRPV4 channels functionally couple to KCa channels to mediate osmosensing in PVN parvocellular neurones and have characterized, pharmacologically, the subtype of KCa channel involved. Experimental Approach We investigated osmosensing roles for TRPV4 and KCa channels in parvocellular PVN neurones using cell-attached and whole-cell electrophysiology in mouse brain slices and rat isolated PVN neurons. Intracellular Ca2+ was recorded using Fura-2AM. The system was modelled in the NEURON simulation environment. Key Results Hypotonic saline reduced action current frequency in hypothalamic slices; a response mimicked by TRPV4 channel agonists 4αPDD (1 μM) and GSK1016790A (100 nM), and blocked by inhibitors of either TRPV4 channels (RN1734 (5 μM) and HC067047 (300 nM) or the low-conductance calcium-activated potassium (SK) channel (UCL-1684 30 nM); iberiotoxin and TRAM-34 had no effect. Our model was compatible with coupling between TRPV4 and KCa channels, predicting the presence of positive and negative feedback loops. These predictions were verified using isolated PVN neurons. Both hypotonic challenge and 4αPDD increased intracellular Ca2+ and UCL-1684 reduced the action of hypotonic challenge. Conclusions and Implications There was functional coupling between TRPV4 and SK channels in parvocellular neurones. This mechanism contributes to osmosensing in the PVN and may provide a novel pharmacological target for the cardiovascular or renal systems. PMID:25421636

  16. Dynamical coupled-channels study of {pi}N {right arrow} {pi pi}N reactions.

    SciTech Connect

    Kamano, H.; Julia-Diaz, B.; Lee, T.-S. H.; Matsuyama, A.; Sato, T.; Physics; Jefferson Lab.; Univ. of Barcelona; Shizuoka Univ.; Osaka Univ.

    2009-02-24

    As a step toward performing a complete coupled-channels analysis of the world data of {pi}N,{gamma}*N {yields} {pi}N,{eta}N,{pi}{pi}N reactions, the {pi}N {yields} {pi}{pi}N reactions are investigated starting with the dynamical coupled-channels model developed in Phys. Rev. C 76, 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 nonresonant 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 that are dressed by the nonresonant interactions as constrained by the unitarity condition. The data of total cross sections and {pi}N and {pi}{pi} invariant mass distributions of {pi} + p {yields} {pi} + {pi} + n, {pi} + {pi}0p and {pi} - p {yields} {pi} + {pi} - n, {pi} - {pi}0p,{pi}0{pi}0n reactions from threshold to the invariant mass W = 2 GeV can be described to a very large extent. We show the importance of the coupled-channels effects and the strong interference among the contributions from the {pi}{Delta},{sigma}N, and {rho}N channels. The large interference between the resonant and nonresonant amplitudes is also demonstrated. Possible future developments are discussed.

  17. Role of protein dynamics in ion selectivity and allosteric coupling in the NaK channel

    PubMed Central

    Brettmann, Joshua B.; Urusova, Darya; Tonelli, Marco; Silva, Jonathan R.; Henzler-Wildman, Katherine A.

    2015-01-01

    Flux-dependent inactivation that arises from functional coupling between the inner gate and the selectivity filter is widespread in ion channels. The structural basis of this coupling has only been well characterized in KcsA. Here we present NMR data demonstrating structural and dynamic coupling between the selectivity filter and intracellular constriction point in the bacterial nonselective cation channel, NaK. This transmembrane allosteric communication must be structurally different from KcsA because the NaK selectivity filter does not collapse under low-cation conditions. Comparison of NMR spectra of the nonselective NaK and potassium-selective NaK2K indicates that the number of ion binding sites in the selectivity filter shifts the equilibrium distribution of structural states throughout the channel. This finding was unexpected given the nearly identical crystal structure of NaK and NaK2K outside the immediate vicinity of the selectivity filter. Our results highlight the tight structural and dynamic coupling between the selectivity filter and the channel scaffold, which has significant implications for channel function. NaK offers a distinct model to study the physiologically essential connection between ion conduction and channel gating. PMID:26621745

  18. Proton-coupled protein transport through the anthrax toxin channel

    PubMed Central

    Finkelstein, Alan

    2008-01-01

    Anthrax toxin consists of three proteins (approx. 90 kDa each): lethal factor (LF); oedema factor (OF); and protective antigen (PA). The former two are enzymes that act when they reach the cytosol of a targeted cell. To enter the cytosol, however, which they do after being endocytosed into an acidic vesicle compartment, they require the third component, PA. PA (or rather its proteolytically generated fragment PA63) forms at low pH a heptameric β-barrel channel, (PA63)7, through which LF and OF are transported—a phenomenon we have demonstrated in planar phospholipid bilayers. It might appear that (PA63)7 simply forms a large hole through which LF and OF diffuse. However, LF and OF are folded proteins, much too large to fit through the approximately 15 Å diameter (PA63)7 β-barrel. This paper discusses how the (PA63)7 channel both participates in the unfolding of LF and OF and functions in their translocation as a proton–protein symporter. PMID:18957378

  19. Reprint of : Correlated voltage probe model of relaxation in two Coulomb-coupled edge channels

    NASA Astrophysics Data System (ADS)

    Nigg, Simon E.

    2016-08-01

    A phenomenological correlated voltage probe model is introduced to mimic the effects of inelastic scattering between particles in different conduction channels of a phase coherent conductor. As an illustration, the non-equilibrium distribution functions of two noisy co-propagating chiral edge channels of the integer quantum Hall effect are calculated and compared with recent experiments. The method is further applied to calculate the linear response current noise through an interacting Mach-Zehnder interferometer.

  20. Correlated voltage probe model of relaxation in two Coulomb-coupled edge channels

    NASA Astrophysics Data System (ADS)

    Nigg, Simon E.

    2016-01-01

    A phenomenological correlated voltage probe model is introduced to mimic the effects of inelastic scattering between particles in different conduction channels of a phase coherent conductor. As an illustration, the non-equilibrium distribution functions of two noisy co-propagating chiral edge channels of the integer quantum Hall effect are calculated and compared with recent experiments. The method is further applied to calculate the linear response current noise through an interacting Mach-Zehnder interferometer.

  1. Exchange coupling in transition metal monoxides: Electronic structure calculations

    SciTech Connect

    Fischer, Guntram; Daene, Markus W; Ernst, Arthur; Bruno, Patrick; Lueders, Martin; Szotek, Zdzislawa; Temmerman, Walter M; Wolfam, Hergert

    2009-01-01

    An ab initio study of magnetic-exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach, implemented within the Korringa-Kohn-Rostoker band-structure method, which is based on multiple scattering theory. The Heisenberg exchange constants are evaluated with the magnetic force theorem. Based on these the corresponding Neel temperatures TN and spin-wave dispersions are calculated. The Neel temperatures are obtained using mean-field approximation, random-phase approximation and Monte Carlo simulations. The pressure dependence of TN is investigated using exchange constants calculated for different lattice constants. All the calculated results are compared to experimental data.

  2. Hillslope-Channel Coupling at the Edge of a Relict Landscape

    NASA Astrophysics Data System (ADS)

    Berlin, M. M.; Anderson, R. S.

    2008-12-01

    Knickpoints on fluvial channels are often thought to separate a relict landscape upstream from an active, incising landscape downstream. However, immediately upstream of some knickpoints, we may find the channel has steepened due to its downstream boundary condition. Channel narrowing and an increase in the hillslope angle immediately uphill from the channel may also accompany this channel steepening. The edge of a relict landscape can therefore serve as a natural laboratory in which coupled channel and hillslope processes are strongly influenced by the transient process of knickpoint retreat. We use the topography of the Roan Plateau in western Colorado, revealed by Airborne Laser Swath Mapping, to guide the development of a numerical model in which channel and hillslope processes are coupled. We model knickpoint retreat along an upstream-dipping caprock that results in an effective base level fall for the upstream channel. This base level fall increases channel erosion within a reach hundreds of meters upstream from the waterfall; this erosion is further enhanced due to flow acceleration near the free overfall. We develop a physically-based model for self-formed bedrock channels to assess how much of the base level fall is accommodated by channel narrowing and how much by channel steepening. This steepening will in turn lower the basal boundary condition controlling adjacent hillslopes. By substituting space for time, we use the Roan Plateau to explore two time scales predicted by our model. The first is the channel response time, evaluated via the length scale over which oversteepening occurs. This will be influenced by the degree of channel narrowing, and requires that we capture adequately the dynamics of channel response to base level fall. The second time scale is reflected by the uphill extent and degree of hillslope steepening, which will depend on both the channel steepening (as a necessary trigger) and processes and rates of regolith production and

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

    NASA Astrophysics Data System (ADS)

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

    2014-06-01

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

  4. Results of Nucleon Resonance Extraction via Dynamical Coupled-Channels Analysis from Collaboration @ EBAC

    SciTech Connect

    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.

  5. Coupling of CFTR Cl- channel gating to an ATP hydrolysis cycle.

    PubMed

    Baukrowitz, T; Hwang, T C; Nairn, A C; Gadsby, D C

    1994-03-01

    For cystic fibrosis transmembrane conductance regulator (CFTR) Cl- channels to open, they must be phosphorylated by protein kinase A and then exposed to a hydrolyzable nucleoside triphosphate, such as ATP. To test whether channel opening is linked to ATP hydrolysis, we applied VO4 and BeF3 to CFTR channels in inside-out patches excised from cardiac myocytes. These inorganic phosphate analogs interrupt ATP hydrolysis cycles by binding tightly in place of the released hydrolysis product, inorganic phosphate. The analogs acted only on CFTR channels opened by ATP and locked them open, increasing their mean open time by 2-3 orders of magnitude. These findings establish that opening and closing of CFTR channels are coupled to an ATP hydrolysis cycle. PMID:7512348

  6. Poisson Green's function method for increased computational efficiency in numerical calculations of Coulomb coupling elements

    NASA Astrophysics Data System (ADS)

    Zimmermann, Anke; Kuhn, Sandra; Richter, Marten

    2016-01-01

    Often, the calculation of Coulomb coupling elements for quantum dynamical treatments, e.g., in cluster or correlation expansion schemes, requires the evaluation of a six dimensional spatial integral. Therefore, it represents a significant limiting factor in quantum mechanical calculations. If the size or the complexity of the investigated system increases, many coupling elements need to be determined. The resulting computational constraints require an efficient method for a fast numerical calculation of the Coulomb coupling. We present a computational method to reduce the numerical complexity by decreasing the number of spatial integrals for arbitrary geometries. We use a Green's function formulation of the Coulomb coupling and introduce a generalized scalar potential as solution of a generalized Poisson equation with a generalized charge density as the inhomogeneity. That enables a fast calculation of Coulomb coupling elements and, additionally, a straightforward inclusion of boundary conditions and arbitrarily spatially dependent dielectrics through the Coulomb Green's function. Particularly, if many coupling elements are included, the presented method, which is not restricted to specific symmetries of the model, presents a promising approach for increasing the efficiency of numerical calculations of the Coulomb interaction. To demonstrate the wide range of applications, we calculate internanostructure couplings, such as the Förster coupling, and illustrate the inclusion of symmetry considerations in the method for the Coulomb coupling between bound quantum dot states and unbound continuum states.

  7. Quantum calculation of disordered length in fcc single crystals using channelling techniques

    NASA Astrophysics Data System (ADS)

    Abu-Assy, M. K.

    2006-04-01

    Lattices of face-centred cubic crystals (fcc), due to irradiation processes, may become disordered in stable configurations like the dumb-bell configuration (DBC) or body-centred interstitial (BCI). In this work, a quantum mechanical treatment for the calculation of transmission coefficients of channelled positrons from their bound states in the normal lattice regions into the allowed bound states in the disordered regions is given as a function of the length of the disordered regions. In order to obtain more reliable results, higher anharmonic terms in the planar channelling potential are considered in the calculations by using first-order perturbation theory where new bound states have been found. The calculations were executed in the energy range 10 200 MeV of the incident positron on a copper single crystal in the planar direction (100).

  8. Temperature and voltage coupling to channel opening in transient receptor potential melastatin 8 (TRPM8).

    PubMed

    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. PMID:25352597

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

    PubMed Central

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

    2014-01-01

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

  10. Combining molecular dynamics and an electrodiffusion model to calculate ion channel conductance.

    PubMed

    Wilson, Michael A; Nguyen, Thuy Hien; Pohorille, Andrew

    2014-12-14

    Establishing the relation between the structures and functions of protein ion channels, which are protein assemblies that facilitate transmembrane ion transport through water-filled pores, is at the forefront of biological and medical sciences. A reliable way to determine whether our understanding of this relation is satisfactory is to reproduce the measured ionic conductance over a broad range of applied voltages. This can be done in molecular dynamics simulations by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. Since this approach is computationally very expensive we develop a markedly more efficient alternative in which molecular dynamics is combined with an electrodiffusion equation. This alternative approach applies if steady-state ion transport through channels can be described with sufficient accuracy by the one-dimensional diffusion equation in the potential given by the free energy profile and applied voltage. The theory refers only to line densities of ions in the channel and, therefore, avoids ambiguities related to determining the surface area of the channel near its endpoints or other procedures connecting the line and bulk ion densities. We apply the theory to a simple, model system based on the trichotoxin channel. We test the assumptions of the electrodiffusion equation, and determine the precision and consistency of the calculated conductance. We demonstrate that it is possible to calculate current/voltage dependence and accurately reconstruct the underlying (equilibrium) free energy profile, all from molecular dynamics simulations at a single voltage. The approach developed here applies to other channels that satisfy the conditions of the electrodiffusion equation. PMID:25494790

  11. Combining molecular dynamics and an electrodiffusion model to calculate ion channel conductance

    NASA Astrophysics Data System (ADS)

    Wilson, Michael A.; Nguyen, Thuy Hien; Pohorille, Andrew

    2014-12-01

    Establishing the relation between the structures and functions of protein ion channels, which are protein assemblies that facilitate transmembrane ion transport through water-filled pores, is at the forefront of biological and medical sciences. A reliable way to determine whether our understanding of this relation is satisfactory is to reproduce the measured ionic conductance over a broad range of applied voltages. This can be done in molecular dynamics simulations by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. Since this approach is computationally very expensive we develop a markedly more efficient alternative in which molecular dynamics is combined with an electrodiffusion equation. This alternative approach applies if steady-state ion transport through channels can be described with sufficient accuracy by the one-dimensional diffusion equation in the potential given by the free energy profile and applied voltage. The theory refers only to line densities of ions in the channel and, therefore, avoids ambiguities related to determining the surface area of the channel near its endpoints or other procedures connecting the line and bulk ion densities. We apply the theory to a simple, model system based on the trichotoxin channel. We test the assumptions of the electrodiffusion equation, and determine the precision and consistency of the calculated conductance. We demonstrate that it is possible to calculate current/voltage dependence and accurately reconstruct the underlying (equilibrium) free energy profile, all from molecular dynamics simulations at a single voltage. The approach developed here applies to other channels that satisfy the conditions of the electrodiffusion equation.

  12. COUPLING

    DOEpatents

    Frisch, E.; Johnson, C.G.

    1962-05-15

    A detachable coupling arrangement is described which provides for varying the length of the handle of a tool used in relatively narrow channels. The arrangement consists of mating the key and keyhole formations in the cooperating handle sections. (AEC)

  13. Regulation of channel function due to physical energetic coupling with a lipid bilayer

    SciTech Connect

    Ashrafuzzaman, Md.; Tseng, C.-Y.; Tuszynski, J.A.

    2014-03-07

    Highlights: • Lipid membrane regulation of membrane protein functions has been addressed. • Energetics behind ion channel-membrane coupling phenomena has been investigated. • Charge based interactions stabilize peptide–lipid complex. • Screened Coulomb interaction model explains the energetics. • Van der Waals and electrostatic forces drive peptides and lipids to close proximity. - Abstract: Regulation of membrane protein functions due to hydrophobic coupling with a lipid bilayer has been investigated. An energy formula describing interactions between lipid bilayer and integral ion channels with different structures, which is based on the screened Coulomb interaction approximation, has been developed. Here the interaction energy is represented as being due to charge-based interactions between channel and lipid bilayer. The hydrophobic bilayer thickness channel length mismatch is found to induce channel destabilization exponentially while negative lipid curvature linearly. Experimental parameters related to channel dynamics are consistent with theoretical predictions. To measure comparable energy parameters directly in the system and to elucidate the mechanism at an atomistic level we performed molecular dynamics (MD) simulations of the ion channel forming peptide–lipid complexes. MD simulations indicate that peptides and lipids experience electrostatic and van der Waals interactions for short period of time when found within each other’s proximity. The energies from these two interactions are found to be similar to the energies derived theoretically using the screened Coulomb and the van der Waals interactions between peptides (in ion channel) and lipids (in lipid bilayer) due to mainly their charge properties. The results of in silico MD studies taken together with experimental observable parameters and theoretical energetic predictions suggest that the peptides induce ion channels inside lipid membranes due to peptide–lipid physical interactions

  14. Convergent close-coupling calculations of positron-magnesium scattering

    SciTech Connect

    Savage, Jeremy S.; Fursa, Dmitry V.; Bray, Igor

    2011-06-15

    The single-center convergent close-coupling method has been applied to positron-magnesium scattering at incident energies from 0.01 to 100 eV. Cross sections are presented for elastic scattering and excitation of 3 {sup 1}P, as well as for the total ionization and total scattering processes. We also provide an estimate of the positronium formation cross section. The results agree very well with the measurements of the total cross section by Stein et al. [Nucl. Instrum. Methods Phys. Res. Sect. B 143, 68 (1998)], and consistent with the positronium formation measurements of Surdutovich et al. [Phys. Rev. A 68, 022709 (2003)] for positron energies above the ionization threshold. For energies below the positronium formation threshold (0.8 eV) we find a large P-wave resonance at 0.17 eV. A similar resonance behavior was found by Mitroy and Bromley [Phys. Rev. Lett. 98, 173001 (2007)] at an energy of 0.1 eV.

  15. Functional coupling of TRPV4 channels and BK channels in regulating spontaneous contractions of the guinea pig urinary bladder.

    PubMed

    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. PMID:27497848

  16. Unidirectional Photoreceptor-to-Müller Glia Coupling and Unique K+ Channel Expression in Caiman Retina

    PubMed Central

    Rivera, Yomarie; Benedikt, Jan; Ulbricht, Elke; Karl, Anett; Dávila, José; Savvinov, Alexey; Kucheryavykh, Yuriy; Inyushin, Mikhail; Cubano, Luis A.; Pannicke, Thomas; Veh, Rüdiger W.; Francke, Mike; Verkhratsky, Alexei; Eaton, Misty J.; Reichenbach, Andreas; Skatchkov, Serguei N.

    2014-01-01

    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+ buffering. PMID

  17. Dynamical coupled-channels study of {pi}N{yields}{pi}{pi}N reactions

    SciTech Connect

    Kamano, H.; Julia-Diaz, B.; Lee, T.-S. H.; Matsuyama, A.; Sato, T.

    2009-02-15

    As a step toward performing a complete coupled-channels analysis of the world data of {pi}N,{gamma}*N{yields}{pi}N,{eta}N,{pi}{pi}N reactions, the {pi}N{yields}{pi}{pi}N reactions are investigated starting with the dynamical coupled-channels model developed in Phys. Rev. C 76, 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 nonresonant 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 that are dressed by the nonresonant interactions as constrained by the unitarity condition. The data of total cross sections and {pi}N and {pi}{pi} invariant mass distributions of {pi}{sup +}p{yields}{pi}{sup +}{pi}{sup +}n,{pi}{sup +}{pi}{sup 0}p and {pi}{sup -}p{yields}{pi}{sup +}{pi}{sup -}n,{pi}{sup -}{pi}{sup 0}p,{pi}{sup 0}{pi}{sup 0}n reactions from threshold to the invariant mass W=2 GeV can be described to a very large extent. We show the importance of the coupled-channels effects and the strong interference among the contributions from the {pi}{delta},{sigma}N, and {rho}N channels. The large interference between the resonant and nonresonant amplitudes is also demonstrated. Possible future developments are discussed.

  18. Coupling mechanical forces to electrical signaling: molecular motors and the intracellular transport of ion channels.

    PubMed

    Barry, Joshua; Gu, Chen

    2013-04-01

    Proper localization of various ion channels is fundamental to neuronal functions, including postsynaptic potential plasticity, dendritic integration, action potential initiation and propagation, and neurotransmitter release. Microtubule-based forward transport mediated by kinesin motors plays a key role in placing ion channel proteins to correct subcellular compartments. PDZ- and coiled-coil-domain proteins function as adaptor proteins linking ionotropic glutamate and GABA receptors to various kinesin motors, respectively. Recent studies show that several voltage-gated ion channel/transporter proteins directly bind to kinesins during forward transport. Three major regulatory mechanisms underlying intracellular transport of ion channels are also revealed. These studies contribute to understanding how mechanical forces are coupled to electrical signaling and illuminating pathogenic mechanisms in neurodegenerative diseases. PMID:22910031

  19. Coupling Mechanical Forces to Electrical Signaling: Molecular Motors and the Intracellular Transport of Ion Channels

    PubMed Central

    Barry, Joshua; Gu, Chen

    2013-01-01

    Proper localization of various ion channels is fundamental to neuronal functions, including postsynaptic potential plasticity, dendritic integration, action potential initiation and propagation, and neurotransmitter release. Microtubule-based forward transport mediated by kinesin motors plays a key role in placing ion channel proteins to correct subcellular compartments. PDZ- and coiled-coil-domain proteins function as adaptor proteins linking ionotropic glutamate and GABA receptors to various kinesin motors, respectively. Recent studies show that several voltage-gated ion channel/transporter proteins directly bind to kinesins during forward transport. Three major regulatory mechanisms underlying intracellular transport of ion channels are also revealed. These studies contribute to understanding how mechanical forces are coupled to electrical signaling and illuminating pathogenic mechanisms in neurodegenerative diseases. PMID:22910031

  20. Dynamical coupled-channels study of pi N --> pi pi N reactions

    SciTech Connect

    Kamano, Hiroyuki; Julia Diaz, Bruno; Lee, Tsung-Shung; Matsuyama, Akihiko; Sato, Toru

    2009-01-01

    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^0 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 p

  1. STIM1 dimers undergo unimolecular coupling to activate Orai1 channels

    NASA Astrophysics Data System (ADS)

    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.

  2. Calculation of Coupling Efficiencies for Laser-Driven Photonic Bandgap Structures

    SciTech Connect

    England, R. J.; Ng, C.; Noble, R.; Spencer, J. E.

    2010-11-04

    We present a technique for calculating the power coupling efficiency for a laser-driven photonic bandgap structure using electromagnetic finite element simulations, and evaluate the efficiency of several coupling scenarios for the case of a hollow-core photonic bandgap fiber accelerator structure.

  3. SLO BK Potassium Channels Couple Gap Junctions to Inhibition of Calcium Signaling in Olfactory Neuron Diversification

    PubMed Central

    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. PMID:26771544

  4. SLO BK Potassium Channels Couple Gap Junctions to Inhibition of Calcium Signaling in Olfactory Neuron Diversification.

    PubMed

    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. PMID:26771544

  5. Coupled-channels study of fine structure in the {alpha} decay of platinum isotopes

    SciTech Connect

    Ni Dongdong; Ren Zhongzhou

    2011-09-15

    The fine structure observed in the {alpha} decay of deformed platinum isotopes is investigated using the recently developed five-channel formalism, based on the coupled-channel Schroedinger equation with outgoing wave boundary conditions. The internal effect of daughter states is taken into account in dealing with the interaction matrix and the {alpha}-cluster formation. The available experimental data concerning {alpha}-decay half-lives and fine structures are reproduced. Some predictions are made especially for the {alpha} decay of neutron-rich isotopes, which could guide future experiments.

  6. Calculation, normalization, and perturbation of quasinormal modes in coupled cavity-waveguide systems.

    PubMed

    Kristensen, Philip Trøst; de Lasson, Jakob Rosenkrantz; Gregersen, Niels

    2014-11-15

    We show how one can use a nonlocal 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 divergent series to provide a framework for modeling of optical phenomena in such coupled cavity-waveguide systems. As example applications, we calculate the Purcell factor and study perturbative changes in the complex resonance frequency of a photonic crystal cavity coupled to a defect waveguide. PMID:25490468

  7. Electronic coupling calculations with transition charges, dipoles, and quadrupoles derived from electrostatic potential fitting.

    PubMed

    Fujimoto, Kazuhiro J

    2014-12-01

    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. PMID:25481127

  8. Electronic coupling calculations with transition charges, dipoles, and quadrupoles derived from electrostatic potential fitting

    SciTech Connect

    Fujimoto, Kazuhiro J.

    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.

  9. Convergent close-coupling calculations of positron scattering on metastable helium

    SciTech Connect

    Utamuratov, R.; Kadyrov, A. S.; Fursa, D. V.; Bray, I.; Stelbovics, A. T.

    2010-10-15

    The convergent close-coupling method has been applied to positron scattering on a helium atom in the 2 {sup 3}S metastable state. For this system the positronium (Ps) formation channel is open even at zero scattering energy making the inclusion of the Ps channels especially important. Spin algebra is presented for the general case of arbitrary spins. A proof is given of the often-used assumption about the relationship between the amplitudes for ortho-positronium and para-positronium formation. The cross sections for scattering from 2 {sup 3}S are shown to be significantly larger than those obtained for the ground state.

  10. Double and single pion photoproduction within a dynamical coupled-channels model

    DOE PAGESBeta

    Hiroyuki Kamano; Julia-Diaz, Bruno; Lee, T. -S. H.; Matsuyama, Akihiko; Sato, Toru

    2009-12-16

    Within a dynamical coupled-channels model which has already been fixed from analyzing the data of the πN → πN and γN → πN reactions, we present the predicted double pion photoproduction cross sections up to the second resonance region, W < 1.7 GeV. The roles played by the different mechanisms within our model in determining both the single and double pion photoproduction reactions are analyzed, focusing on the effects due to the direct γN → ππN mechanism, the interplay between the resonant and non-resonant amplitudes, and the coupled-channels effects. As a result, the model parameters which can be determined mostmore » effectively in the combined studies of both the single and double pion photoproduction data are identified for future studies.« less

  11. Dynamical Coupled-Channel Model of Meson Production Reactions in the Nucleon Resonance Region

    SciTech Connect

    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.

  12. Effect of coupled channels on the energy dependence of phenomenological optical potential parameters

    NASA Astrophysics Data System (ADS)

    Al-Rayashi, W. S.; Jaghoub, M. I.

    2016-06-01

    The phenomenological optical potential parameters are known to vary with incident energy due to sources of nonlocalities in the nucleon-nucleus elastic scattering process. Here we investigate the effect of one source, which is coupling the ground-state elastic channel to collective inelastic excitations on the energy dependence of the optical potential parameters. For incident energies in the range 10-70 MeV, we considered elastic and inelastic nucleon scattering from light, medium, and heavy nuclei ranging from 6Li to 208Pb. The potential parameters were first determined by fitting the elastic angular distributions only. Then we included coupling to collective excitation channels and determined the potential parameters that reproduced the elastic and inelastic angular distribution data simultaneously. Our results show that coupling to inelastic excitations reduces the energy variations of the potential parameters compared to that of the elastic scattering case. In particular, the our best fit values for the real part of the spin-orbit term are highly stable as a function of energy. The values of the surface imaginary term are not only more stable but are also reduced compared to the elastic case. The reduction is a direct consequence of the channel coupling accounting explicitly for part of the flux removed from the elastic channel. In the fitting process we also searched for the best fit values of the deformation parameters. Our values compare well with the corresponding ones obtained in previous works. Finally, we used our best fit values for the potential and deformation parameters to theoretically predict the total elastic, total cross section, and polarization data. The predicted values are in very good agreement with the experimental data.

  13. Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin-Orbit Coupling.

    PubMed

    Verma, Prakash; Autschbach, Jochen

    2013-04-01

    Different approaches are compared for relativistic density functional theory (DFT) and Hartree-Fock (HF) calculations of electron-nucleus hyperfine coupling (HFC) in molecules with light atoms, in transition metal complexes, and in selected actinide halide complexes with a formal metal 5f(1) configuration. The comparison includes hybrid density functionals with range-separated exchange. Within the variationally stable zeroth-order regular approximation (ZORA) relativistic framework, the HFC is obtained (i) with a linear response (LR) method where spin-orbit (SO) coupling is treated as a linear perturbation, (ii) with a spin-polarized approach closely related to a DFT method for calculating magnetic anisotropy (MA) previously devised by van Wüllen et al. where SO coupling is included variationally, (iii) with a quasi-restricted variational SO method previously devised by van Lenthe, van der Avoird, and Wormer (LWA). The MA and LWA approaches for HFC calculations were implemented in the open-source NWChem quantum chemistry package as part of this study. The methodology extends recent implementations for calculations of electronic g-factors (J. Chem. Theor. Comput.2013, 9, 1052). The impact of electron correlation (DFT vs HF) and DFT delocalization errors, the effects of spin-polarization, the importance of treating spin-orbit coupling beyond first-order, and the magnitude of finite-nucleus effects, are investigated. Similar to calculations of g-factors, the MA approach in conjunction with hybrid functionals performs reasonably well for theoretical predictions of HFC in a wide range of scenarios. PMID:26583544

  14. Calculation of reattaching shear layers in divergent channel with a multiple-time-scale turbulence model

    NASA Technical Reports Server (NTRS)

    Kim, S.-W.

    1989-01-01

    Numerical calculations of turbulent reattaching shear layers in a divergent channel are presented. The turbulence is described by a multiple-time-scale turbulence model. The turbulent flow equations are solved by a control-volume based finite difference method. The computational results are compared with those obtained using k-epsilon turbulence models and algebraic Reynolds stress turbulence models. It is shown that the multiple-time-scale turbulence model yields significantly improved computational results than the other turbulence models in the region where the turbulence is in a strongly inequilibrium state.

  15. Calculated coupling efficiency between an elliptical-core optical fiber and an optical waveguide over temperature

    NASA Technical Reports Server (NTRS)

    Tuma, Margaret L.; Weisshaar, Andreas; Li, Jian; Beheim, Glenn

    1995-01-01

    To determine the feasibility of coupling the output of a single-mode optical fiber into a single-mode rib waveguide in a temperature varying environment, a theoretical calculation of the coupling efficiency between the two was investigated. Due to the complex geometry of the rib guide, there is no analytical solution to the wave equation for the guided modes, thus, approximation and/or numerical techniques must be utilized to determine the field patterns of the guide. In this study, three solution methods were used for both the fiber and guide fields; the effective-index method (EIM), Marcatili's approximation, and a Fourier method. These methods were utilized independently to calculate the electric field profile of each component at two temperatures, 20 C and 300 C, representing a nominal and high temperature. Using the electric field profile calculated from each method, the theoretical coupling efficiency between an elliptical-core optical fiber and a rib waveguide was calculated using the overlap integral and the results were compared. It was determined that a high coupling efficiency can be achieved when the two components are aligned. The coupling efficiency was more sensitive to alignment offsets in the y direction than the x, due to the elliptical modal field profile of both components. Changes in the coupling efficiency over temperature were found to be minimal.

  16. Diacylglycerol mediates regulation of TASK potassium channels by Gq-coupled receptors.

    PubMed

    Wilke, Bettina U; Lindner, Moritz; Greifenberg, Lea; Albus, Alexandra; Kronimus, Yannick; Bünemann, Moritz; Leitner, Michael G; Oliver, Dominik

    2014-01-01

    The two-pore domain potassium (K2P) channels TASK-1 (KCNK3) and TASK-3 (KCNK9) are important determinants of background K(+) conductance and membrane potential. TASK-1/3 activity is regulated by hormones and transmitters that act through G protein-coupled receptors (GPCR) signalling via G proteins of the Gαq/11 subclass. How the receptors inhibit channel activity has remained unclear. Here, we show that TASK-1 and -3 channels are gated by diacylglycerol (DAG). Receptor-initiated inhibition of TASK required the activity of phospholipase C, but neither depletion of the PLC substrate PI(4,5)P2 nor release of the downstream messengers IP3 and Ca(2+). Attenuation of cellular DAG transients by DAG kinase or lipase suppressed receptor-dependent inhibition, showing that the increase in cellular DAG-but not in downstream lipid metabolites-mediates channel inhibition. The findings identify DAG as the signal regulating TASK channels downstream of GPCRs and define a novel role for DAG that directly links cellular DAG dynamics to excitability. PMID:25420509

  17. Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values

    NASA Astrophysics Data System (ADS)

    Schober, Christoph; Reuter, Karsten; Oberhofer, Harald

    2016-02-01

    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.

  18. Ferromagnetic spin coupling in the chromium dimer cation: Measurements by photodissociation spectroscopy combined with coupled-cluster calculations

    SciTech Connect

    Egashira, Kazuhiro; Yamada, Yurika; Kita, Yukiumi; Tachikawa, Masanori

    2015-02-07

    The magnetic coupling of the chromium dimer cation, Cr{sub 2}{sup +}, has been an outstanding problem for decades. An optical absorption spectrum of Cr{sub 2}{sup +} has been obtained by photodissociation spectroscopy in the photon-energy range from 2.0 to 5.0 eV. Besides, calculations have been performed by the equation-of-motion coupled-cluster singles and doubles method for vertical excitation of the species. Their coincidence supports our assignment that the ground electronic state exhibits a ferromagnetic spin coupling, which is contrary to those of neutral and negatively charged dimers, Cr{sub 2} and Cr{sub 2}{sup −}, in their lowest spin states.

  19. Quantum Mechanical Calculations of Charge Effects on gating the KcsA channel

    SciTech Connect

    Kariev, Alisher M.; Znamenskiy, Vasiliy S.; Green, Michael E.

    2007-02-06

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. A series of ab initio (density functional) calculations were carried out on side chains of a set of amino acids, plus water, from the (intracellular) gating region of the KcsA K+ channel. Their atomic coordinates, except hydrogen, are known from X-ray structures [D.A. Doyle, J.M. Cabral, R.A. Pfuetzner, A. Kuo, J.M. Gulbis, S.L. Cohen, B.T. Chait, R. MacKinnon, The structure of the potassium channel: molecular basis of K+ conduction and selectivity, Science 280 (1998) 69–77; R. MacKinnon, S.L. Cohen, A. Kuo, A. Lee, B.T. Chait, Structural conservation in prokaryotic and eukaryotic potassium channels, Science 280 (1998) 106–109; Y. Jiang, A. Lee, J. Chen, M. Cadene, B.T. Chait, R. MacKinnon, The open pore conformation of potassium channels. Nature 417 (2001) 523–526], as are the coordinates of some water oxygen atoms. The 1k4c structure is used for the starting coordinates. Quantum mechanical optimization, in spite of the starting configuration, places the atoms in positions much closer to the 1j95, more tightly closed, configuration. This state shows four water molecules forming a “basket” under the Q119 side chains, blocking the channel. When a hydrated K+ approaches this “basket”, the optimized system shows a strong set of hydrogen bonds with the K+ at defined positions, preventing further approach of the K+ to the basket. This optimized structure with hydrated K+ added shows an ice-like 12 molecule nanocrystal of water. If the water molecules exchange, unless they do it as a group, the channel will remain blocked. The “basket” itself appears to be very stable, although it is possible that the K+ with its hydrating water molecules may be more mobile, capable

  20. A Theoretical Model for Calculating Voltage Sensitivity of Ion Channels and the Application on Kv1.2 Potassium Channel

    PubMed Central

    Yang, Huaiyu; Gao, Zhaobing; Li, Ping; Yu, Kunqian; Yu, Ye; Xu, Tian-Le; Li, Min; Jiang, Hualiang

    2012-01-01

    Voltage sensing confers conversion of a change in membrane potential to signaling activities underlying the physiological processes. For an ion channel, voltage sensitivity is usually experimentally measured by fitting electrophysiological data to Boltzmann distributions. In our study, a two-state model of the ion channel and equilibrium statistical mechanics principle were used to test the hypothesis of empirically calculating the overall voltage sensitivity of an ion channel on the basis of its closed and open conformations, and determine the contribution of individual residues to the voltage sensing. We examined the theoretical paradigm by performing experimental measurements with Kv1.2 channel and a series of mutants. The correlation between the calculated values and the experimental values is at respective level, R2 = 0.73. Our report therefore provides in silico prediction of key conformations and has identified additional residues critical for voltage sensing. PMID:22768937

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

    SciTech Connect

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

    2000-01-01

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

  2. Calculation of correlation function of a spatially coupled spiking neural network

    NASA Astrophysics Data System (ADS)

    Qiu, Siwei; Chow, Carson

    The dynamics of a large but finite number of coupled spiking neurons is not well understood. We analyze finite size effects in a network of synaptically coupled theta neurons. We show how the system can be characterized by a functional integral from which finite size effects are calculated perturbatively. We discuss the implications of this technique for bump attractors. Thanks to support of the Intramural Research Program of the NIH, NIDDK.

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

    SciTech Connect

    Götz, Andreas W.; Autschbach, Jochen; Visscher, Lucas

    2014-03-14

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

  4. Spin Circuit Model for 2D Channels with Spin-Orbit Coupling

    PubMed Central

    Hong, Seokmin; Sayed, Shehrin; Datta, Supriyo

    2016-01-01

    In this paper we present a general theory for an arbitrary 2D channel with “spin momentum locking” due to spin-orbit coupling. It is based on a semiclassical model that classifies all the channel electronic states into four groups based on the sign of the z-component of the spin (up (U), down (D)) and the sign of the x-component of the velocity (+, −). This could be viewed as an extension of the standard spin diffusion model which uses two separate electrochemical potentials for U and D states. Our model uses four: U+, D+, U−, and D−. We use this formulation to develop an equivalent spin circuit that is also benchmarked against a full non-equilibrium Green’s function (NEGF) model. The circuit representation can be used to interpret experiments and estimate important quantities of interest like the charge to spin conversion ratio or the maximum spin current that can be extracted. The model should be applicable to topological insulator surface states with parallel channels as well as to other layered structures with interfacial spin-orbit coupling. PMID:26932563

  5. Spin Circuit Model for 2D Channels with Spin-Orbit Coupling.

    PubMed

    Hong, Seokmin; Sayed, Shehrin; Datta, Supriyo

    2016-01-01

    In this paper we present a general theory for an arbitrary 2D channel with "spin momentum locking" due to spin-orbit coupling. It is based on a semiclassical model that classifies all the channel electronic states into four groups based on the sign of the z-component of the spin (up (U), down (D)) and the sign of the x-component of the velocity (+, -). This could be viewed as an extension of the standard spin diffusion model which uses two separate electrochemical potentials for U and D states. Our model uses four: U+, D+, U-, and D-. We use this formulation to develop an equivalent spin circuit that is also benchmarked against a full non-equilibrium Green's function (NEGF) model. The circuit representation can be used to interpret experiments and estimate important quantities of interest like the charge to spin conversion ratio or the maximum spin current that can be extracted. The model should be applicable to topological insulator surface states with parallel channels as well as to other layered structures with interfacial spin-orbit coupling. PMID:26932563

  6. Spin Circuit Model for 2D Channels with Spin-Orbit Coupling

    NASA Astrophysics Data System (ADS)

    Hong, Seokmin; Sayed, Shehrin; Datta, Supriyo

    2016-03-01

    In this paper we present a general theory for an arbitrary 2D channel with “spin momentum locking” due to spin-orbit coupling. It is based on a semiclassical model that classifies all the channel electronic states into four groups based on the sign of the z-component of the spin (up (U), down (D)) and the sign of the x-component of the velocity (+, -). This could be viewed as an extension of the standard spin diffusion model which uses two separate electrochemical potentials for U and D states. Our model uses four: U+, D+, U-, and D-. We use this formulation to develop an equivalent spin circuit that is also benchmarked against a full non-equilibrium Green’s function (NEGF) model. The circuit representation can be used to interpret experiments and estimate important quantities of interest like the charge to spin conversion ratio or the maximum spin current that can be extracted. The model should be applicable to topological insulator surface states with parallel channels as well as to other layered structures with interfacial spin-orbit coupling.

  7. A generalized spin diffusion equation with four electrochemical potentials for channels with spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    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.

  8. Coupled-channel treatment of Isobaric Analog Resonances in (p,p') Capture Processes

    SciTech Connect

    Thompson, I J; Arbanas, Goran

    2013-01-01

    With the advent of nuclear reactions on unstable isotopes, there has been a renewed interest in using isobaric analogue resonances (IAR) as a tool for probing the nuclear structure. The position and width of isobaric analogue resonances in nucleon-nucleus scattering are accurate and detailed indicators of the positions of resonances and bound states with good single-particle characters. We report on implementation within our coupled-channels code FRESCO of the charge-exchange interaction term that transforms an incident proton into a neutron. Isobaric analog resonances are seen as peaks in gamma-ray spectrum when the proton is transformed into a neutron at an energy near a neutron bound state. The Lane coupled-channels formalism was extended to follow the nonorthogonality of this neutron channel with that configuration of an inelastic outgoing proton, and the target being left in a particle-hole excited state. This is tested for 208Pb, for which good (p,p g)

  9. Coupled-channel Treatment of Isobaric Analog Resonances in (p,p‧) Capture Processes

    NASA Astrophysics Data System (ADS)

    Thompson, I. J.; Arbanas, G.

    2014-04-01

    With the advent of nuclear reactions on unstable isotopes, there has been a renewed interest in using isobaric analogue resonances (IAR) as a tool for probing the nuclear structure. The position and width of isobaric analogue resonances in nucleon-nucleus scattering are accurate and detailed indicators of the positions of resonances and bound states with good single-particle characters. We report on implementation within our coupled-channels code FRESCO of the charge-exchange interaction term that transforms an incident proton into a neutron. Isobaric analog resonances are seen as peaks in γ-ray spectrum when the proton is transformed into a neutron at an energy near a neutron bound state. The Lane coupled-channels formalism was extended to follow the non-orthogonality of this neutron channel with that configuration of an inelastic outgoing proton, and the target being left in a particle-hole excited state. This is tested for 208Pb, for which good (p,p'γ) coincidence data exists.

  10. First principles calculations of interlayer exchange coupling in bcc Fe/Cu/Fe structures

    SciTech Connect

    Kowalewski, M.; Heninrich, B.; Schulthess, T.C.; Butler, W.H.

    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.

  11. Detecting surface changes of slope to channel coupling in an alpine catchment using terrestrial laser scanning

    NASA Astrophysics Data System (ADS)

    Rascher, Eric; Sass, Oliver

    2015-04-01

    Understanding the evolution and functions of a river system and interpreting the morphology and the dynamics of the channel is a key factor in fluvial geomorphology. For this purpose it is essential to analyse the processes of sediment input and output within and between river reaches and to detect the various forms of storage types on hillslopes and in the channel network. From these processes catchment scale sediment fluxes are derived and result in sediment budgets showing the amount and motion of sediment through the system. Sediment connectivity is a highly important characteristic of catchments when sediment transfer processes are studied. In this context, connectivity controls the sediment fluxes throughout the landscape which means the transfer of sediment from sediment sources to sinks and particularly the potential of a particle to move through the system. This study focuses on slope to channel coupling in the Johnsbach Valley, a typical, non-glaciated alpine catchment in the eastern Austrian Alps. The valley covers an area of 65 km² with altitudes ranging from 584 m a.s.l. at the outlet to 2369 m a.s.l. (Hochtor). The valley is drained by the Johnsbach River which originates in a crystalline bedrock dominated part of the catchment. After approximately 10 km of the distance downstream the lithology changes to calcareous bedrock. In this part of the Johnsbach Valley most of the sediment contributing areas are situated. To detect slope to channel coupling surface changes were measured and mass balances were quantified by terrestrial laser scanning using a RIEGL LMS-Z620. Four field sites were chosen were side channels are directly connected to the main fluvial system. Additionally two field sites show sediment movement in between the side channels. Field campaigns were carried out in September and October of 2013 as well as in April, July, August and October of 2014. First results show that sediment contribution from the side channels and erosion of

  12. Using X(3823)→ J/ ψπ + π - to identify coupled-channel effects

    NASA Astrophysics Data System (ADS)

    Wang, Bo; Xu, Hao; Liu, Xiang; Chen, Dian-Yong; Coito, Susana; Eichten, Estia

    2016-06-01

    Very recently, the Belle and BESIII experiments observed a new charmonium-like state X(3823), which is a good candidate for the D-wave charmonium ψ(13 D 2). Because the X(3823) is just near the D bar D* threshold, the decay X(3823)→ J/ ψπ + π - can be a golden channel to test the significance of coupled-channel effects. In this work, this decay is considered including both the hidden-charm dipion and the usual quantum chromodynamics multipole expansion (QCDME) contributions. The partial decay width, the dipion invariant mass spectrum distribution d Γ[ X(3823) → J/ ψπ + π -]/d m π+ π-, and the corresponding d Γ[ X(3823) → J/ ψπ + π -]/dcos θ distribution are computed. Many parameters are determined from existing experimental data, so the results depend mainly only on one unknown phase between the QCDME and hidden-charm dipion amplitudes.

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

    PubMed

    Kurosawa, Masahiko

    2005-01-01

    For the analysis of BWR neutronics performance, accurate data are required for neutron flux distribution over the In-Reactor Pressure Vessel equipments taking into account the detailed geometrical arrangement. The TORT code can calculate neutron flux around a core of BWR in a three-dimensional geometry model, but has difficulties in fine geometrical modelling and lacks huge computer resource. On the other hand, the MCNP code enables the calculation of the neutron flux with a detailed geometry model, but requires very long sampling time to give enough number of particles. Therefore, a TORT/MCNP coupling method has been developed to eliminate the two problems mentioned above in each code. In this method, the TORT code calculates angular flux distribution on the core surface and the MCNP code calculates neutron spectrum at the points of interest using the flux distribution. The coupling method will be used as the DOT-DOMINO-MORSE code system. This TORT/MCNP coupling method was applied to calculate the neutron flux at points where induced radioactivity data were measured for 54Mn and 60Co and the radioactivity calculations based on the neutron flux obtained from the above method were compared with the measured data. PMID:16604689

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

    SciTech Connect

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

    1997-07-01

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

  15. Multi-scale lattice Boltzmann and mode-coupling theory calculations of the flow of a glass-forming liquid.

    PubMed

    Papenkort, S; Voigtmann, Th

    2015-11-28

    We present a hybrid-lattice Boltzmann (LB) algorithm for calculating the flow of glass-forming fluids that are governed by integral constitutive equations with pronounced nonlinear, non-Markovian dependence of the stresses on the flow history. The LB simulation for the macroscopic flow fields is combined with the mode-coupling theory (MCT) of the glass transition as a microscopic theory, in the framework of the integration-through transients formalism. Using the combined LB-MCT algorithm, pressure-driven planar channel flow is studied for a schematic MCT model neglecting spatial correlations in the microscopic dynamics. The cessation dynamics after removal of the driving pressure gradient shows strong signatures of oscillatory flow both in the macroscopic fields and the microscopic correlation functions. PMID:26627963

  16. Josephson effect in a triple-quantum-dot ring with one dot coupled to superconductors: Numerical renormalization group calculations

    NASA Astrophysics Data System (ADS)

    Yi, Guang-Yu; Wang, Xiao-Qi; Gong, Wei-Jiang; Wu, Hai-Na; Chen, Xiao-Hui

    2016-03-01

    We investigate the Josephson effect in a triple-quantum-dot ring in which only one dot is coupled to the superconductors, by performing the numerical renormalization group calculations. As a result, two kinds of Josephson phase transitions arise. One is the phase transition accompanied by the sharp change of the current direction, whereas the other phase transition is only accompanied by the smooth change of the current direction. Our analysis shows that in this structure, the phase transitions are determined by the variation of interdot spin correlations. The geometry of triple-dot ring induces various spin-correlation modes, leading to the complicate phase transitions. What's notable is that a spin singlet can form between the two lateral dots, which is decoupled from the main channel of this structure. It is certain that such a structure provides an alternative proposal to manipulate the spin correlation between the lateral dots.

  17. The first-principle coupled calculations using TMCC and CFX for the pin-wise simulation of LWR

    SciTech Connect

    Li, L.; Wang, K.

    2012-07-01

    The coupling of neutronics and thermal-hydraulics plays an important role in the reactor safety, core design and operation of nuclear power facilities. This paper introduces the research on the coupling of Monte Carlo method and CFD method, specifically using TMCC and CFX. The methods of the coupling including the coupling approach, data transfer, mesh mapping and transient coupling scheme are studied firstly. The coupling of TMCC and CFX for the steady state calculations is studied and described for the single rod model and the 3 x 3 Rod Bundle model. The calculation results prove that the coupling method is feasible and the coupled calculation can be used for steady state calculations. However, the oscillation which occurs during the coupled calculation indicates that this method still needs to be improved for the accuracy. Then the coupling for the transient calculations is also studied and tested by two cases of the steady state and the lost of heat sink. The preliminary results of the transient coupled calculations indicates that the transient coupling with TMCC and CFX is able to simulate the transients but instabilities are occurring. It is also concluded that the transient coupling of TMCC and CFX needs to be improved due to the limitation of computational resource and the difference of time scales. (authors)

  18. Empirically Based Conversion Factors for Calculating Couple-Years of Protection.

    ERIC Educational Resources Information Center

    Stover, John; Bertrand, Jane T.; Shelton, James D.

    2000-01-01

    Presents conversion factors to be used to translate the quality of the respective contraception methods distributed to a single measure of protection for calculating couple-years of protection in family planning studies. Discusses the implications for the evaluation of family planning programs. (SLD)

  19. A QCDSR calculation for the {phi}D{sub s}D{sub s} coupling constant

    SciTech Connect

    Rodrigues, B. O.; Chiapparini, M.; Bracco, M. E.

    2013-03-25

    In this work, we use the QCD Sum Rules (QCDSR) technique to obtain informations about the strong coupling constant of the three meson vertex {phi}D{sub s}D{sub s}. The calculation is done for the case where the {phi} meson is considered off-shell.

  20. Convergent close-coupling calculations of helium single ionization by antiproton impact

    SciTech Connect

    Abdurakhmanov, I. B.; Kadyrov, A. S.; Fursa, D. V.; Bray, I.; Stelbovics, A. T.

    2011-12-15

    We apply the fully quantum-mechanical convergent close-coupling method to the calculation of antiproton scattering on the ground state of helium. The helium target is treated as a three-body Coulomb system using frozen-core and multiconfiguration approximations. The electron-electron correlation of the target is fully treated in both cases. Though both calculations yield generally good agreement with experiment for the total ionization cross sections, the multiconfiguration results are substantially higher at the lower energies than the frozen-core ones. Calculated longitudinal ejected electron and recoil-ion momentum distributions for the single ionization of helium are in good agreement with the experiment.

  1. Control of Energy Density inside a Disordered Medium by Coupling to Open or Closed Channels.

    PubMed

    Sarma, Raktim; Yamilov, Alexey G; Petrenko, Sasha; Bromberg, Yaron; Cao, Hui

    2016-08-19

    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. PMID:27588875

  2. Application of coupled-channel Complex Scaling Method to {Lambda}(1405)

    SciTech Connect

    Dote, Akinobu; Myo, Takayuki

    2011-10-21

    We have applied the coupled-channel Complex Scaling Method (ccCSM) to the excited baryon {Lambda}(1405) which is the important building block of kaonic nuclei. {Lambda}(1405) is treated as a resonant state of the meson-baryon coupled system, K-barN and {pi}{Sigma}. In this article, it is reported that the ccCSM works well even with an energy-dependent K-barN potential such as a chiral SU(3)-based potential. We have tested two cases: the self-consistency condition is imposed on I) real energy and II) complex energy. Then, the self-consistent solutions are obtained in both cases in the framework of the ccCSM.

  3. Density functional theory calculations of nuclear quadrupole coupling constants with calibrated 14N quadrupole moments

    NASA Astrophysics Data System (ADS)

    Sicilia, E.; de Luca, G.; Chiodo, S.; Russo, N.; Calaminici, P.; Koster, A. M.; Jug, K.

    Density functional calculations of the electric field gradient tensor at the nitrogen nucleus in 13 test molecules, containing 14 nitrogen sites, have been performed using the linear combination of Gaussian-type orbital Kohn-Sham density functional theory (LCGTO-KSDFT) approach. Local and gradient corrected functionals were used for all-electron calculations. All the molecular structures were optimized at their respective levels of theory with extended basis sets. Calibrated 14N nuclear quadrupole moments were obtained through a fitting procedure between calculated electric field gradients and experimental nuclear quadrupole coupling constants of the test set of molecules for each basis set and functional considered. With these calibrated 14N nuclear quadrupole moments, the nuclear quadrupole coupling constants of the following selected systems were determined: fluoromethylisonitrile, pyridine, pyrrole, imadazole, pyrazole, 1,8-bis(dimethyl-amino)naphthalene, cyclotetramethylenetetranitramine, cocaine and heroin.

  4. Dynamical Coupled-Channel Model of pi-N scattering in te W < 2 GeV Nucleon Resonane Region

    SciTech Connect

    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.

  5. The photodissociation mechanisms of acrylonitrile: Ab initio calculations on reaction channels and surface intersections

    SciTech Connect

    Du Weina; Luo Cheng; Li Zesheng

    2008-11-07

    The dissociations of CH{sub 2}CHCN into CH{sub 2}CH+CN and CH{sub 2}C+HCN in the S{sub 0}, T{sub 1}, and {sup 1}{pi}{sub 2}{pi}{sub C{identical_to}}{sub N}* (definitions of {pi} orbitals can refer to computational details) states, have been explored at the complete active space self-consistent field level of theory employing the Dunning correlation consistent triple-zeta basis set. The lowest energy points of the surface crossing seams have been searched. Two conical intersections, from {sup 1}{pi}{sub C{identical_to}}{sub N}{pi}{sub 1}* to {sup 1}{pi}{sub 2}{pi}{sub 1}* (CI{sub 1}) and from {sup 1}{pi}{sub 2}{pi}{sub 1}* to S{sub 0} (CI{sub 2}), and one intersystem crossing point (T{sub 1}/S{sub 0}) have been located. The energies of all critical points have been recomputed with the multiconfigurational second-order perturbation method. At each conical intersection, derivative coupling and unscaled gradient difference vectors have been analyzed to determine the relaxation channels that the molecule may evolve in after nonradiative decay. Once the molecule is photoexcited to the {sup 1}{pi}{sub 2}{pi}{sub 1}* or {sup 1}{pi}{sub C{identical_to}}{sub N}{pi}{sub 1}* state, it would relax along the similar pathway: funneling through CI{sub 1} and then CI{sub 2}, and finally populate the ground state. Our results show that upon 193 nm photoexcitation, the most probable reaction channel is the ground-state HCN elimination following radiationless decays from excited states through surface crossings, which consists with experimental results J. Chem. Phys. 108, 5784 (1998). The investigated dissociation channels on the {sup 1}{pi}{sub 2}{pi}{sub C{identical_to}}{sub N}* surface, which are inaccessible upon 193 nm photoexcitation, may provide information for reactions induced by higher energy excitations.

  6. Coupled-Channels Density-Matrix Approach to Low-Energy Nuclear Reaction Dynamics

    SciTech Connect

    Diaz-Torres, Alexis

    2011-10-28

    Atomic nuclei are complex, quantum many-body systems whose structure manifests itself through intrinsic quantum states associated with different excitation modes or degrees of freedom. Collective modes (vibration and/or rotation) dominate at low energy (near the ground-state). The associated states are usually employed, within a truncated model space, as a basis in (coherent) coupled channels approaches to low-energy reaction dynamics. However, excluded states can be essential, and their effects on the open (nuclear) system dynamics are usually treated through complex potentials. Is this a complete description of open system dynamics? Does it include effects of quantum decoherence? Can decoherence be manifested in reaction observables? In this contribution, I discuss these issues and the main ideas of a coupled-channels density-matrix approach that makes it possible to quantify the role and importance of quantum decoherence in low-energy nuclear reaction dynamics. Topical applications, which refer to understanding the astrophysically important collision {sup 12}C+{sup 12}C and achieving a unified quantum dynamical description of relevant reaction processes of weakly-bound nuclei, are highlighted.

  7. Operational calibration of the METEOSAT water vapor channel by calculated radiances.

    PubMed

    Schmetz, J

    1989-08-01

    A method is presented for calibrating the water vapor channel (5.7-7.1 microm) of the geostationary meteorological satellite METEOSAT by radiative transfer calculations. Radiances are calculated from the temperature and moisture profiles of conventional radiosondes and linearly related to collocated satellite measured digital counts. Collocations are considered only for areas with neither medium nor high level cloud. Radiosonde data are routinely received twice per day (1200 and 2400 UT). Radiosonde profiles from an 8-day period in May 1988, and simultaneous Meteosat-2 water vapor measurements are analyzed. The total of 340 collocations provides a calibration coefficient with a precision of 2% assuming a 95% confidence. A preliminary analysis of calibration coefficients of the recently launched METEOSAT-3 shows a significant increase of 6% over a period of 48 days in Sept./Oct. 1988. The calibrated water vapor radiances are operationally used to estimate the upper tropospheric humidity field and to correct the height assignment of semitransparent clouds. PMID:20555647

  8. Operational calibration of the METEOSAT water vapor channel by calculated radiance

    SciTech Connect

    Schmetz, J.

    1989-08-01

    A method is presented for calibrating the water vapor channel (5.7--7.1 /mu/m) of the geostationary meteorological satellite METEOSAT by radiative transfer calculations. Radiances are calculated from the temperature and moisture profiles of conventional radiosondes and linearly related to collocated satellite measured digital counts. Collocations are considered only for areas with neither medium nor high level cloud. Radiosonde data are routinely received twice per day (1200 and 2400 UT). Radiosonde profiles from an 8-day period in May 1988, and simultaneous Meteosat-2 water vapor measurements are analyzed. The total of 340 collocations provides a calibration coefficient with a precision of 2% assuming a 95% confidence. A preliminary analysis of calibration coefficients of the recently launched METEOSAT-3 shows a significant increase of 6% over a period of 48 days in Sept./Oct. 1988. The calibrated water vapor radiances are operationally used to estimate the upper tropospheric humidity field and to correct the height assignment of semitransparent clouds.

  9. CFD-CAA Coupled Calculations of a Tandem Cylinder Configuration to Assess Facility Installation Effects

    NASA Technical Reports Server (NTRS)

    Redonnet, Stephane; Lockard, David P.; Khorrami, Mehdi R.; Choudhari, Meelan M.

    2011-01-01

    This paper presents a numerical assessment of acoustic installation effects in the tandem cylinder (TC) experiments conducted in the NASA Langley Quiet Flow Facility (QFF), an open-jet, anechoic wind tunnel. Calculations that couple the Computational Fluid Dynamics (CFD) and Computational Aeroacoustics (CAA) of the TC configuration within the QFF are conducted using the CFD simulation results previously obtained at NASA LaRC. The coupled simulations enable the assessment of installation effects associated with several specific features in the QFF facility that may have impacted the measured acoustic signature during the experiment. The CFD-CAA coupling is based on CFD data along a suitably chosen surface, and employs a technique that was recently improved to account for installed configurations involving acoustic backscatter into the CFD domain. First, a CFD-CAA calculation is conducted for an isolated TC configuration to assess the coupling approach, as well as to generate a reference solution for subsequent assessments of QFF installation effects. Direct comparisons between the CFD-CAA calculations associated with the various installed configurations allow the assessment of the effects of each component (nozzle, collector, etc.) or feature (confined vs. free jet flow, etc.) characterizing the NASA LaRC QFF facility.

  10. Coupled-channels quantum theory of electronic flux density in electronically adiabatic processes: fundamentals.

    PubMed

    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)(+). PMID:22103768

  11. Postirradiation behavior of p-channel charge-coupled devices irradiated at 153 K

    NASA Astrophysics Data System (ADS)

    Gow, Jason P. D.; Wood, Daniel; Murray, Neil J.; Burt, David; Hall, David J.; Dryer, Ben; Holland, Andrew D.

    2016-04-01

    The displacement damage hardness that can be achieved using p-channel charge-coupled devices (CCD) was originally demonstrated in 1997, and since then a number of other studies have demonstrated an improved tolerance to radiation-induced charge transfer inefficiency when compared to n-channel CCDs. A number of recent studies have also shown that the temperature history of the device after the irradiation impacts the performance of the detector, linked to the mobility of defects at different temperatures. The initial results from an e2v technologies p-channel CCD204 irradiated at 153 K with 10-MeV equivalent proton fluences of 1.24×109 and 1.24×1011 protons cm-2 is described. The dark current, cosmetic quality, and the number of defects identified using trap pumping immediately were monitored after the irradiation for a period of 150 h with the device held at 153 K and then after different periods of time at room temperature. The device also exhibited a flatband voltage shift of around 30 mV/krad, determined by the reduction in full well capacity.

  12. Electro-optical channel drop switching in a photonic crystal waveguide-cavity side-coupling system

    NASA Astrophysics Data System (ADS)

    Chang, Kao-Der; Liu, Cheng-Yang

    2014-04-01

    The electro-optical channel drop switching in a photonic crystal waveguide-cavity side-coupling system is reported. The line waveguide is formed by removing a single row of dielectric cylinders. The twin optical microcavities side coupled between linear waveguides is studied by solving Maxwell's equations. We determine the general characteristics of the coupling element required to achieve channel drop tunneling. By modulating the conductance of the twin microcavities, the electrical tunability of the resonant modes is observed in the transmission spectrum. The spectral characteristics suggest a potential application for this switching device as an efficient multichannel optical switch in the photonic integrated circuits.

  13. The numerical calculation of heat transfer performance for annular flow of liquid nitrogen in a vertical annular channel

    NASA Astrophysics Data System (ADS)

    Sun, Shufeng; Wu, Yuyuan; Zhao, Rongyi

    2001-04-01

    According to a separated phase flow model for vertical annular two-phase flow in an annular channel, the liquid film thickness, distributions of velocities and temperatures in the liquid layer are predicted in the range of heat fluxes: 6000-12000 W/m 2, mass flux: 500-1100 kg/m2 s. The pressure drop along the flow channel and heat transfer coefficient are also calculated. The liquid film thickness is in the order of micrometers and heat transfer coefficient is 2800-7800 W/m2 K of liquid nitrogen boiling in narrow annular channels. The measured heat transfer coefficient is 29% higher than the calculated values. With the mass flux increasing and the gap of the annular channel decreasing, pressure drop and heat transfer coefficient increase.

  14. A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase.

    PubMed

    Bennie, Simon J; van der Kamp, Marc W; Pennifold, Robert C R; Stella, Martina; Manby, Frederick R; Mulholland, Adrian J

    2016-06-14

    Projector-based embedding has recently emerged as a robust multiscale method for the calculation of various electronic molecular properties. We present the coupling of projector embedding with quantum mechanics/molecular mechanics modeling and apply it for the first time to an enzyme-catalyzed reaction. Using projector-based embedding, we combine coupled-cluster theory, density-functional theory (DFT), and molecular mechanics to compute energies for the proton abstraction from acetyl-coenzyme A by citrate synthase. By embedding correlated ab initio methods in DFT we eliminate functional sensitivity and obtain high-accuracy profiles in a procedure that is straightforward to apply. PMID:27159381

  15. Current status of a coupled-channel partial wave analysis using data from CLAS at Jefferson Lab

    SciTech Connect

    M. Bellis, Z. Krahn, M. McCracken, C. Meyer and M. Williams

    2009-04-01

    The non-strange baryon spectrum has been mapped out predominantly by studying N π elastic scattering with phase-shift analysis as the tool of choice. While there has been much success with these experimental techniques, the results have fueled debates in the community, most notably regarding the missing baryons problem. Theoretical solutions to this discrepancy appeal to a diquark-system within the baryons or a coupling to states other than N π. The CLAS detector at Jefferson Lab has turned out high-statistics, photoproduction datasets which are optimal for resolving these issues. However, new analytical techniques may be required to deal with this rich physics sector. The baryon resonances are photoproduced off liquid hydrogen and the CLAS detector allows us to measure a variety of final states. We will have access to nπ +, pπ 0, pπ + π −, pω,pη, pη′, ΛK + and ΣK + final states. A robust software package has been developed that allows for the fitting of these states individually and in a coupled-channel mode. We make use of flexible C++ based tools that allow fast and general calculations of amplitudes based on a covariant tensor formalism. New techniques have been applied to background subtraction which brings an added level of consistency to the analysis. Polarization information from other experiments is incorporated at fit time to help distinguish potentially ambiguous physics processes by using information outside of the CLAS datasets. Some of these channels have more mature analysis (pω,ΛK +) and the preliminary measuremen will be shown as well as an overview of the analysis tools.

  16. Measurements and coupled reaction channels analysis of one and two proton transfer reactions for 28Si+90,94Zr systems

    NASA Astrophysics Data System (ADS)

    Kalkal, Sunil; Mandal, S.; Jhingan, A.; Gehlot, J.; Sugathan, P.; Golda, K. S.; Madhavan, N.; Garg, Ritika; Goyal, Savi; Mohanto, Gayatri; Verma, S.; Sandal, Rohit; Behera, Bivash; Eleonora, G.; Wollersheim, H. J.; Singh, R.

    2011-10-01

    Measurements of angular distributions for one and two proton stripping reactions for 28Si+90,94Zr systems were performed at lab energy 120 MeV with 28Si beam at Inter University Accelerator Center, New Delhi. Theoretical calculations performed using the quantum mechanical coupled reaction channels code FRESCO (including various intermediate states involving target and projectile excitations before and/or after transfer along with sequential transfer) were able to reproduce one and two proton transfer angular distributions for both the systems reasonably well. It was found that the DWBA calculations could describe the one proton transfer data well for both the systems but failed to reproduce the angular distributions for two proton transfer channels. The present measurements underline the importance of sequential transfer at energies much above the Coulomb barrier. We had also performed transfer reaction measurements for these systems in the sub- and near barrier region using recoil mass separator.

  17. Mechanical coupling of the multiple structural elements of the large-conductance mechanosensitive channel during expansion

    PubMed Central

    Li, Jie; Guo, Jianli; Ou, Xiaomin; Zhang, Mingfeng; Li, Yuezhou; Liu, Zhenfeng

    2015-01-01

    The prokaryotic mechanosensitive channel of large conductance (MscL) is a pressure-relief valve protecting the cell from lysing during acute osmotic downshock. When the membrane is stretched, MscL responds to the increase of membrane tension and opens a nonselective pore to about 30 Å wide, exhibiting a large unitary conductance of ∼3 nS. A fundamental step toward understanding the gating mechanism of MscL is to decipher the molecular details of the conformational changes accompanying channel opening. By applying fusion-protein strategy and controlling detergent composition, we have solved the structures of an archaeal MscL homolog from Methanosarcina acetivorans trapped in the closed and expanded intermediate states. The comparative analysis of these two new structures reveals significant conformational rearrangements in the different domains of MscL. The large changes observed in the tilt angles of the two transmembrane helices (TM1 and TM2) fit well with the helix-pivoting model derived from the earlier geometric analyses based on the previous structures. Meanwhile, the periplasmic loop region transforms from a folded structure, containing an ω-shaped loop and a short β-hairpin, to an extended and partly disordered conformation during channel expansion. Moreover, a significant rotating and sliding of the N-terminal helix (N-helix) is coupled to the tilting movements of TM1 and TM2. The dynamic relationships between the N-helix and TM1/TM2 suggest that the N-helix serves as a membrane-anchored stopper that limits the tilts of TM1 and TM2 in the gating process. These results provide direct mechanistic insights into the highly coordinated movement of the different domains of the MscL channel when it expands. PMID:26261325

  18. Terrestrial LiDAR monitoring of rock slope-channel coupling

    NASA Astrophysics Data System (ADS)

    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.

  19. Mechanical coupling of the multiple structural elements of the large-conductance mechanosensitive channel during expansion.

    PubMed

    Li, Jie; Guo, Jianli; Ou, Xiaomin; Zhang, Mingfeng; Li, Yuezhou; Liu, Zhenfeng

    2015-08-25

    The prokaryotic mechanosensitive channel of large conductance (MscL) is a pressure-relief valve protecting the cell from lysing during acute osmotic downshock. When the membrane is stretched, MscL responds to the increase of membrane tension and opens a nonselective pore to about 30 Å wide, exhibiting a large unitary conductance of ∼ 3 nS. A fundamental step toward understanding the gating mechanism of MscL is to decipher the molecular details of the conformational changes accompanying channel opening. By applying fusion-protein strategy and controlling detergent composition, we have solved the structures of an archaeal MscL homolog from Methanosarcina acetivorans trapped in the closed and expanded intermediate states. The comparative analysis of these two new structures reveals significant conformational rearrangements in the different domains of MscL. The large changes observed in the tilt angles of the two transmembrane helices (TM1 and TM2) fit well with the helix-pivoting model derived from the earlier geometric analyses based on the previous structures. Meanwhile, the periplasmic loop region transforms from a folded structure, containing an ω-shaped loop and a short β-hairpin, to an extended and partly disordered conformation during channel expansion. Moreover, a significant rotating and sliding of the N-terminal helix (N-helix) is coupled to the tilting movements of TM1 and TM2. The dynamic relationships between the N-helix and TM1/TM2 suggest that the N-helix serves as a membrane-anchored stopper that limits the tilts of TM1 and TM2 in the gating process. These results provide direct mechanistic insights into the highly coordinated movement of the different domains of the MscL channel when it expands. PMID:26261325

  20. Channel coupling and exchange of an alpha-particle cluster in deuteron scattering on {sup 6}Li nuclei

    SciTech Connect

    Sakuta, S. B.; Burtebaev, N.; Artemov, S. V.; Yarmukhamedov, R.

    2012-07-15

    Existing experimental data on elastic and inelastic deuteron scattering on {sup 6}Li nuclei in the energy range from 8 to 50 MeV were analyzed within the approach of coupled reaction channels. The coupling of elastic scattering and inelastic scattering accompanied by the transition to the 3{sup +} state at E{sub x} 2.186 MeV and the mechanism involving the exchange of an alpha-particle cluster were taken into account in respective calculations. The phenomenological potentials obtained from the present analysis describe well experimental angular distributions at all energies and in full angular ranges. The depths of the real and imaginary parts of the potentials in question depend smoothly on energy at fixed values of the remaining parameters. The energy dependence of relevant volume integrals agrees well with similar data for the p + {sup 6}Li, {alpha} + {sup 6}Li, and {sup 12}C + {sup 12}C systems and with the predictions of a microscopic theory.

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

    NASA Astrophysics Data System (ADS)

    Fink, Karin; Staemmler, Volker

    2013-09-01

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

  2. Calculations of HOMs and coupled bunch instabilities due to the RHIC rf cavities

    SciTech Connect

    Rose, J.

    1994-09-01

    The cavities for the two RHIC rf systems have been defined, a 26.7 MHz cavity developed by the RHIC rf group and the well documented CERN SPS 200 MHz cavity tuned to 196.1 MHz for operation in RHIC. Calculations of the shunt impedances and Q`s of the higher order modes (HOMs) are summarized along with beadpull measurements of R/Q of selected modes. Estimates of coupled bunch instability growth rates are calculated with both analytical techniques and using the code ZAP and used to make projections of mode damping requirements.

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

    SciTech Connect

    Feng Yan; Goree, J.; Liu Bin

    2011-05-15

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

  4. Vibrational Spectrum of (CO)2 on Cu(100): Quantum Calculations with 18 Coupled Mode

    NASA Technical Reports Server (NTRS)

    Dzegilenko, Fedor; Bowman, Joel M.; Carter, Stuart; Saini, Subhash (Technical Monitor)

    1998-01-01

    We report calculations of the vibrational frequencies of CO dimer on Cu(100) using recently developed vibrational self-consistent field code. Eighteen modes are treated explicitly within three modes coupling representation. Nine symmetry distinct doublets are observed and the corresponding frequencies are computed. The thermally broadened spectrum of the CO-stretch fundamental is calculated at various temperatures. Both the temperature and coverage dependence of both the average CO-stretch frequency and the corresponding line-width are consistent with experimentally observed trends. The document contains no classified information International clearance is needed.

  5. Global calculations of microscopic energies and nuclear deformations: Isospin dependence of the spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Wu, Zhe-Ying; Qi, Chong; Wyss, Ramon; Liu, Hong-Liang

    2015-08-01

    Background: The deviation between different model calculations that may occur when one goes toward regions where the masses are unknown is getting increased attention. This is related to the uncertainties of the different models which may have not been fully understood. Purpose: To explore in detail the effect of the isospin dependence of the spin-orbital force in the Woods-Saxon potential on global binding energy and deformation calculations. Method: The microscopic energies and nuclear deformations of about 1850 even-even nuclei are calculated systematically within the macroscopic-microscopic framework using three Woods-Saxon parametrizations, with different isospin dependencies, which were constructed mainly for nuclear spectroscopy calculations. Calculations are performed in the deformation space (β2,γ ,β4) . Both the monopole and doubly stretched quadrupole interactions are considered for the pairing channel. Results: 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 with its parameters fitted through the least square root and minimax criteria. Calculations are also compared with the results of other macroscopic-microscopic mass models. Conclusions: All the three calculations give similar values for the deformations, microscopic energies, and binding energies of most nuclei. One may expect to have a better understanding of the isospin dependence of the spin-orbital force with more data on proton- and neutron-rich nuclei.

  6. Fluid-orbit coupling calculation for flight analysis of impulsively driven laser vehicle

    NASA Astrophysics Data System (ADS)

    Takahashi, Masayuki; Ohnishi, Naofumi

    2013-08-01

    Using a fluid-orbit coupling simulator, we numerically solve the three-dimensional Navier-Stokes equations with exchanging information of six-degree-of-freedom reactions for predicting impulsive flight motions of a laser propulsion vehicle driven by blast waves. By feedback of angular and translational velocities into the flowfield, pressure and viscous drags induced by the unsteady vehicle motion are introduced to provide precise motion analysis. In the impulsive-motion estimation of the laser-boosted vehicle, restoring forces and moments are underestimated if the vehicle motion effect is modeled using aerodynamic coefficients of steady flow. Also, a simple model using impulse data examined by experiments for predicting the impulsive motion is compared with our coupling approach which can reproduce instantaneous acceleration resulting from the interaction between the vehicle and the blast wave. Velocity overshoot is generated by evaluating sharp thrust through the coupling calculation, and the flight height becomes 6% larger than conventional prediction using the impulse data.

  7. A coupling model of the radiative transport equation for calculating photon migration in biological tissue

    NASA Astrophysics Data System (ADS)

    Fujii, Hiroyuki; Okawa, Shinpei; Yamada, Yukio; Hoshi, Yoko; Watanabe, Masao

    2015-12-01

    Development of a physically accurate and computationally efficient photon migration model for turbid media is crucial for optical computed tomography such as diffuse optical tomography. For the development, this paper constructs a space-time coupling model of the radiative transport equation with the photon diffusion equation. In the coupling model, a space-time regime of the photon migration is divided into the ballistic and diffusive regimes with the interaction between the both regimes to improve the accuracy of the results and the efficiency of computation. The coupling model provides an accurate description of the photon migration in various turbid media in a wide range of the optical properties, and reduces computational loads when compared with those of full calculation of the RTE.

  8. Accurate calculation of Stokes drag for point-particle tracking in two-way coupled flows

    NASA Astrophysics Data System (ADS)

    Horwitz, J. A. K.; Mani, A.

    2016-08-01

    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. Because the disturbance field created by the particle contaminates the surrounding fluid, correctly calculating the drag force cannot be done solely by direct interpolation of the fluid velocity. Instead, we develop a correction method that calculates the undisturbed fluid velocity from the computed disturbed velocity field by adding an estimate of the velocity disturbance created by the particle. The correction scheme is tested for a particle settling in an otherwise quiescent fluid and is found to reduce the error in computed settling velocity by an order of magnitude compared with common interpolation schemes.

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

    SciTech Connect

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

    2012-07-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2009-05-01

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

  11. Renormalization effects on the MSSM from a calculable model of a strongly coupled hidden sector

    SciTech Connect

    Arai, Masato; Okada, Nobuchika

    2011-10-01

    We investigate possible renormalization effects on the low-energy mass spectrum of the minimal supersymmetric standard model (MSSM), using a calculable model of strongly coupled hidden sector. We model the hidden sector by N=2 supersymmetric quantum chromodynamics with gauge group SU(2)xU(1) and N{sub f}=2 matter hypermultiplets, perturbed by a Fayet-Iliopoulos term which breaks the supersymmetry down to N=0 on a metastable vacuum. In the hidden sector the Kaehler potential is renormalized. Upon identifying a hidden sector modulus with the renormalization scale, and extrapolating to the strongly coupled regime using the Seiberg-Witten solution, the contribution from the hidden sector to the MSSM renormalization group flows is computed. For concreteness, we consider a model in which the renormalization effects are communicated to the MSSM sector via gauge mediation. In contrast to the perturbative toy examples of hidden sector renormalization studied in the literature, we find that our strongly coupled model exhibits rather intricate effects on the MSSM soft scalar mass spectrum, depending on how the hidden sector fields are coupled to the messenger fields. This model provides a concrete example in which the low-energy spectrum of MSSM particles that are expected to be accessible in collider experiments is obtained using strongly coupled hidden sector dynamics.

  12. Complex analysis of scattering 1p-shell nuclei in the framework of coupled channel method

    NASA Astrophysics Data System (ADS)

    Nassurlla, M.; Burtebayev, N.; Duisebayev, A.; Burtebayeva, J.; Spitaleri, C.; Urkinbayev, A.; Rusek, K.; Piasecki, E.; Kliczewski, S.; Trzcinska, A.; Sakuta, S. B.; Boztosun, I.; Artemov, S. V.; Galanina, L. I.

    2016-04-01

    The scattering process on 1p-shell nuclei, having the cluster structure, can be seen in the anomaly increasing of cross sections for large angles. Most often, this increasing of cross sections is connected with mechanism of transfer of clusters or nucleons. The study of the α-cluster transfer mechanism in the elastic scattering of 20Ne ions on 16O nuclei is important for investigation burning process in evolution of the Universe immediately after the Big-Bang. Therefore new experiment on the heavy ion accelerator (Warsaw University) was carried out with a significant expansion of the range of angles up to 1700 in center mass system at E Lab =50.0 MeV. Data analysis of angular distribution was performed in framework of the optical model and coupled channel method. The optimal parameters of the optical potential were obtained and the spectroscopic factor was obtained 1 for 20Ne as α +16O.

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

    PubMed

    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. PMID:27284048

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

    SciTech Connect

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

    2011-09-15

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

  15. Coupled-Channel Models of Direct-Semidirect Capture via Giant-Dipole Resonances

    SciTech Connect

    Thompson, I J; Escher, Jutta E; Arbanas, Goran

    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.

  16. Coupled-Channel Models of Direct-Semidirect Capture via Giant-Dipole Resonances

    NASA Astrophysics Data System (ADS)

    Thompson, I. J.; Escher, J. E.; Arbanas, G.

    2014-04-01

    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,γ)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,γ)131Sn, the cross section of which is known to have a significant effect on nucleosynthesis models.

  17. Isospin decomposition of γ N →N* transitions within a dynamical coupled-channels model

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

    By extending the dynamical coupled-channels analysis performed in our previous work [Phys. Rev. C 88, 035209 (2013)], 10.1103/PhysRevC.88.035209 to include the available data of photoproduction of π mesons off neutrons, the transition amplitudes for the photoexcitation of the neutron-to-nucleon resonances, γ n →N* , at the resonance pole positions are determined. The combined fits to the data for both the proton- and neutron-target reactions also revise our results for the resonance pole positions and the γ p →N* transition amplitudes. Our results allow an isospin decomposition of the γ N →N* transition amplitudes for the isospin I =1/2 N* resonances, which is necessary for testing hadron structure models and gives crucial inputs for constructing models of neutrino-induced reactions in the nucleon resonance region.

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

    NASA Astrophysics Data System (ADS)

    Epifanovsky, Evgeny; Klein, Kerstin; Stopkowicz, Stella; Gauss, Jürgen; Krylov, Anna I.

    2015-08-01

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

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

    PubMed

    Epifanovsky, Evgeny; Klein, Kerstin; Stopkowicz, Stella; Gauss, Jürgen; Krylov, Anna I

    2015-08-14

    We present a formalism and an implementation for calculating spin-orbit couplings (SOCs) within the EOM-CCSD (equation-of-motion coupled-cluster with single and double substitutions) approach. The following variants of EOM-CCSD are considered: EOM-CCSD for excitation energies (EOM-EE-CCSD), EOM-CCSD with spin-flip (EOM-SF-CCSD), EOM-CCSD for ionization potentials (EOM-IP-CCSD) and electron attachment (EOM-EA-CCSD). We employ a perturbative approach in which the SOCs are computed as matrix elements of the respective part of the Breit-Pauli Hamiltonian using zeroth-order non-relativistic wave functions. We follow the expectation-value approach rather than the response-theory formulation for property calculations. Both the full two-electron treatment and the mean-field approximation (a partial account of the two-electron contributions) have been implemented and benchmarked using several small molecules containing elements up to the fourth row of the periodic table. The benchmark results show the excellent performance of the perturbative treatment and the mean-field approximation. When used with an appropriate basis set, the errors with respect to experiment are below 5% for the considered examples. The findings regarding basis-set requirements are in agreement with previous studies. The impact of different correlation treatment in zeroth-order wave functions is analyzed. Overall, the EOM-IP-CCSD, EOM-EA-CCSD, EOM-EE-CCSD, and EOM-SF-CCSD wave functions yield SOCs that agree well with each other (and with the experimental values when available). Using an EOM-CCSD approach that provides a more balanced description of the target states yields more accurate results. PMID:26277122

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

    SciTech Connect

    Epifanovsky, Evgeny; Klein, Kerstin; Gauss, Jürgen; Stopkowicz, Stella; Krylov, Anna I.

    2015-08-14

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

  1. Calculation of nonadiabatic couplings with restricted open-shell Kohn-Sham density-functional theory.

    PubMed

    Billeter, Salomon R; Egli, Daniel

    2006-12-14

    This paper generalizes the recently proposed approaches for calculating the derivative couplings between adiabatic states in density-functional theory (DFT) based on a Slater transition-state density to transitions such as singlet-singlet excitations, where a single-determinant ansatz is insufficient. The proposed approach is based on restricted open-shell Frank et al. [J. Chem. Phys. 108, 4060 (1998)] theory used to describe a spin-adapted Slater transition state. To treat the dependence of electron-electron interactions on the nuclear positions, variational linear-response density-functional perturbation theory is generalized to reference states with an orbital-dependent Kohn-Sham Hamiltonian and nontrivial occupation patterns. The methods proposed in this paper are not limited to the calculation of derivative coupling vectors, but can also be used for the calculation of other transition matrix elements. Moreover, they can be used to calculate the linear response of open-shell systems to arbitrary external perturbations in DFT. PMID:17176130

  2. The Effect of Extending the Length of the Coupling Coils in a MuonIonization Cooling Channel

    SciTech Connect

    Green, Michael A.

    2007-11-10

    RF cavities are used to re-accelerate muons that have beencooled by absorbers that are in low beta regions of a muon ionizationcooling channel. A superconducting coupling magnet (or magnets) arearound or among the RF cavities of a muon ionization-cooling channel. Thefield from the magnet guides the muons so that they are kept within theiris of the RF cavities that are used to accelerate the muons. Thisreport compares the use of a single short coupling magnet with anextended coupling magnet that has one or more superconducting coils aspart of a muon-cooling channel of the same design as the muon ionizationcooling experiment (MICE). Whether the superconducting magnet is shortand thick or long and this affects the magnet stored energy and the peakfield in the winding. The magnetic field distribution also affects is themuon beam optics in the cooling cell of a muon coolingchannel.

  3. Role of channel coupling and deuteron-exchange mechanisms in anomalous alpha-particle scattering on {sup 6}Li

    SciTech Connect

    Sakuta, S. B.; Artemov, S.V.; Burtebaev, N.; Kerimkulov, Zh.; Novatsky, B. G.; Stepanov, D.N.; Yarmukhamedov, R.

    2009-12-15

    A unified description of existing experimental data on alpha-particle scattering by {sup 6}Li over the broad energy range from 18 to 166 MeV was obtained with allowance for channel-coupling effects and mechanisms involving the exchange of a deuteron cluster. Angular distributions were analyzed on the basis of the optical model and the coupled reaction channels method. It was shown that the inclusion of channel coupling and the contributions from one- and two-step exchangemechanismsmakes it possible to describe special features of the behavior of differential cross sections for both elastic and inelastic scattering in a full energy range. Optimum values found for the parameters of optical potentials agree with the parameters of the global potential proposed previously for nuclei in the mass region A > 12.

  4. Magnetohydrodynamic peristaltic transport of couple stress fluid through porous medium in an inclined asymmetric channel with heat transfer

    NASA Astrophysics Data System (ADS)

    Ramesh, K.; Devakar, M.

    2015-11-01

    In the present paper, the effects of magnetic field and heat transfer on the peristaltic flow of an incompressible couple stress fluid through porous medium in an inclined asymmetric channel have been studied under the long wavelength approximation. The exact solutions of the resultant governing equations have been obtained for the stream function, pressure gradient, temperature and heat transfer coefficients. The pressure difference and frictional forces have been computed numerically. The effects of Hartmann number, Darcy number, Grashof number, couple stress parameter, heat generation parameter and inclination angle on the heat characteristics, velocity characteristics, pumping characteristics and trapping phenomena are discussed in detail. It is found that the pressure gradient increases from horizontal channel to vertical channel. The best pumping can be seen at higher Hartmann number. The size of trapped bolus decreases with the increase of couple stress parameter and the strength of the magnetic flied. Increase of heat generation parameter increases the pressure gradient, temperature and the size of the bolus.

  5. Altered functional coupling of coronary K+ channels in diabetic dyslipidemic pigs is prevented by exercise.

    PubMed

    Mokelke, E A; Hu, Q; Song, M; Toro, L; Reddy, H K; Sturek, M

    2003-09-01

    Chronic hyperglycemia and hypercholesterolemia have been shown to alter ionic currents in vascular smooth muscle. We tested the hypothesis that the combined effect of hyperglycemia and hyperlipidemia (diabetic dyslipidemia) would increase the Ca2+-sensitive K+ (KCa) current as a compensatory response to an increase in intracellular Ca2+ concentration. We also hypothesized that exercise training would prevent this elevation in KCa current. Miniature Yucatan swine were randomly assigned to five groups: control, standard pig chow (C, n = 6); hyperlipidemic, high-fat pig chow (H, n = 5); diabetic, standard pig chow (D, n = 7); diabetic, high-fat pig chow ("diabetic dyslipidemic," DD, n = 12); and exercise-trained DD (DDX, n = 9). High-fat chow consisted of standard minipig chow supplemented with cholesterol (2%) and coconut oil. Increased coronary vasoconstriction assessed in vivo and in vitro in DD was prevented by exercise. Patch-clamp experiments performed on right coronary artery smooth muscle cells resulted in greater K+ current densities in the H, D, and DD groups vs. the DDX group between -10 and 40 mV. In fura 2-loaded cells, current activated by caffeine-induced Ca2+ release was greater in H, D, and DD compared with C and DDX (P < 0.05), whereas intracellular Ca2+ concentration was not different across groups. Finally, there were no differences in the KCa or Kv channel protein content between groups. These data indicate that hyperglycemia, hyperlipidemia, and diabetic dyslipidemia lead to elevated whole cell K+ current and increased functional coupling of KCa and Ca2+ release. Endurance exercise prevented increased coupling of Ca2+ release to KCa channel activation in diabetic dyslipidemia. PMID:12777409

  6. Coupled movement of permeant and blocking ions in the CFTR chloride channel pore

    PubMed Central

    Gong, Xiandi; Linsdell, Paul

    2003-01-01

    The cystic fibrosis transmembrane conductance regulator (CFTR) Cl− channel pore is blocked in a voltage-dependent manner by a broad range of anionic substances added to the cytoplasmic side of the membrane. Here we investigate the origin of the voltage dependence of block by intracellular Au(CN)2−, a highly permeant lyotropic anion which also acts as a high-affinity blocker of Cl− permeation. Not only the affinity, but also the voltage dependence of block by intracellular Au(CN)2− ions is strongly dependent on extracellular Cl− concentration; following replacement of most extracellular Cl− by glucose or by impermeant anions, block by Au(CN)2− shows greatly weakened voltage dependence. This suggests that coupled movement of Au(CN)2− and Cl− ions within the pore contributes to the voltage dependence of block. This explanation requires that interactions between different anions take place within the pore, implying simultaneous binding of multiple anions to intrapore sites. Other anions are able to substitute for extracellular Cl− and interact with intracellular Au(CN)2− ions. Analysis of the effects of different extracellular anions on the apparent affinity and voltage dependence of block by intracellular Au(CN)2− ions suggests that extracellular anions do not need to permeate through the channel in order to destabilize Au(CN)2− binding within the pore, implying that this destabilizing effect results from binding to an externally accessible site in the permeation pathway. We propose that multiple anions can bind simultaneously within the CFTR channel pore, and that repulsive interactions between bound anions speeds anion exit from the pore. PMID:12679371

  7. Coupled movement of permeant and blocking ions in the CFTR chloride channel pore.

    PubMed

    Gong, Xiandi; Linsdell, Paul

    2003-06-01

    The cystic fibrosis transmembrane conductance regulator (CFTR) Cl- channel pore is blocked in a voltage-dependent manner by a broad range of anionic substances added to the cytoplasmic side of the membrane. Here we investigate the origin of the voltage dependence of block by intracellular Au(CN)2-, a highly permeant lyotropic anion which also acts as a high-affinity blocker of Cl- permeation. Not only the affinity, but also the voltage dependence of block by intracellular Au(CN)2- ions is strongly dependent on extracellular Cl- concentration; following replacement of most extracellular Cl- by glucose or by impermeant anions, block by Au(CN)2- shows greatly weakened voltage dependence. This suggests that coupled movement of Au(CN)2- and Cl- ions within the pore contributes to the voltage dependence of block. This explanation requires that interactions between different anions take place within the pore, implying simultaneous binding of multiple anions to intrapore sites. Other anions are able to substitute for extracellular Cl- and interact with intracellular Au(CN)2- ions. Analysis of the effects of different extracellular anions on the apparent affinity and voltage dependence of block by intracellular Au(CN)2- ions suggests that extracellular anions do not need to permeate through the channel in order to destabilize Au(CN)2- binding within the pore, implying that this destabilizing effect results from binding to an externally accessible site in the permeation pathway. We propose that multiple anions can bind simultaneously within the CFTR channel pore, and that repulsive interactions between bound anions speeds anion exit from the pore. PMID:12679371

  8. Structural Studies of Inositol 1,4,5-Trisphosphate Receptor COUPLING LIGAND BINDING TO CHANNEL GATING

    SciTech Connect

    Chan, Jenny; Yamazaki, Haruka; Ishiyama, Noboru; Seo, Min-Duk; Mal, Tapas K.; Michikawa, Takayuki; Mikoshiba, Katsuhiko; Ikura, Mitsuhiko

    2010-11-22

    The three isoforms of the inositol 1,4,5-trisphosphate receptor (IP{sub 3}R) exhibit distinct IP{sub 3} sensitivities and cooperativities in calcium (Ca{sup 2+}) channel function. The determinants underlying this isoform-specific channel gating mechanism have been localized to the N-terminal suppressor region of IP3R. We determined the 1.9 {angstrom} crystal structure of the suppressor domain from type 3 IP{sub 3}R (IP{sub 3}R3{sub SUP}, amino acids 1-224) and revealed structural features contributing to isoform-specific functionality of IP{sub 3}R by comparing it with our previously determined structure of the type 1 suppressor domain (IP{sub 3}R1{sub SUP}). The molecular surface known to associate with the ligand binding domain (amino acids 224-604) showed marked differences between IP{sub 3}R3{sub SUP} and IP{sub 3}R1{sub SUP}. Our NMR and biochemical studies showed that three spatially clustered residues (Glu-20, Tyr-167, and Ser-217 in IP{sub 3}R1 and Glu-19, Trp-168, and Ser-218 in IP{sub 3}R3) within the N-terminal suppressor domains of IP{sub 3}R1{sub SUP} and IP{sub 3}R3{sub SUP} interact directly with their respective C-terminal fragments. Together with the accompanying paper (Yamazaki, H., Chan, J., Ikura, M., Michikawa, T., and Mikoshiba, K. (2010) J. Biol. Chem. 285, 36081-36091), we demonstrate that the single aromatic residue in this region (Tyr-167 in IP{sub 3}R1 and Trp-168 in IP{sub 3}R3) plays a critical role in the coupling between ligand binding and channel gating.

  9. Using $$X(3823)\\to J/\\psi\\pi^+\\pi^-$$ to Identify Coupled-Channel Effects

    DOE PAGESBeta

    Wang, Bo; Xu, Hao; Liu, Xiang; Chen, Dian-Yong; Coito, Susana; Eichten, Estia

    2016-03-17

    Very recently, a new charmonium-like state X(3823) was observed by the Belle and BESIII experiments, which is a good candidate of D-wave charmonium ψ(13D2). Since the X(3872) is just below the DD¯ * threshold, the decay X(3823) → J/ψπ+π - can be a golden channel to test the significance of coupled-channel effects. In this work, this decay is considered including both the hidden-charm dipion and the usual QCDME contributions. The partial decay width, the dipion invariant mass spectrum distribution dΓ[X(3823) → J/ψπ+π - ]/dmπ +π- , and the corresponding dΓ[X(3823) → J/ψπ+π- ]/d cos θ distribution are computed. Many parametersmore » are determined from existing experimental data, leaving the results mainly dependent on only one unknown phase between the QCDME and hidden-charm dipion amplitudes.« less

  10. Synchronization and array-enhanced resonances in delayed coupled neuronal network with channel noise.

    PubMed

    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. PMID:25273211

  11. IUPHAR-DB: the IUPHAR database of G protein-coupled receptors and ion channels.

    PubMed

    Harmar, Anthony J; Hills, Rebecca A; Rosser, Edward M; Jones, Martin; Buneman, O Peter; Dunbar, Donald R; Greenhill, Stuart D; Hale, Valerie A; Sharman, Joanna L; Bonner, Tom I; Catterall, William A; Davenport, Anthony P; Delagrange, Philippe; Dollery, Colin T; Foord, Steven M; Gutman, George A; Laudet, Vincent; Neubig, Richard R; Ohlstein, Eliot H; Olsen, Richard W; Peters, John; Pin, Jean-Philippe; Ruffolo, Robert R; Searls, David B; Wright, Mathew W; Spedding, Michael

    2009-01-01

    The IUPHAR database (IUPHAR-DB) integrates peer-reviewed pharmacological, chemical, genetic, functional and anatomical information on the 354 nonsensory G protein-coupled receptors (GPCRs), 71 ligand-gated ion channel subunits and 141 voltage-gated-like ion channel subunits encoded by the human, rat and mouse genomes. These genes represent the targets of approximately one-third of currently approved drugs and are a major focus of drug discovery and development programs in the pharmaceutical industry. IUPHAR-DB provides a comprehensive description of the genes and their functions, with information on protein structure and interactions, ligands, expression patterns, signaling mechanisms, functional assays and biologically important receptor variants (e.g. single nucleotide polymorphisms and splice variants). In addition, the phenotypes resulting from altered gene expression (e.g. in genetically altered animals or in human genetic disorders) are described. The content of the database is peer reviewed by members of the International Union of Basic and Clinical Pharmacology Committee on Receptor Nomenclature and Drug Classification (NC-IUPHAR); the data are provided through manual curation of the primary literature by a network of over 60 subcommittees of NC-IUPHAR. Links to other bioinformatics resources, such as NCBI, Uniprot, HGNC and the rat and mouse genome databases are provided. IUPHAR-DB is freely available at http://www.iuphar-db.org. PMID:18948278

  12. Using $X(3823)\\to J/\\psi\\pi^+\\pi^-$ to Identify Coupled-Channel Effects

    SciTech Connect

    Wang, Bo; Xu, Hao; Liu, Xiang; Chen, Dian-Yong; Coito, Susana; Eichten, Estia

    2015-07-28

    Very recently, a new charmonium-like state X(3823) was observed by the Belle and BESIII experiments, which is a good candidate of D-wave charmonium ψ(13D2). Since the X(3872) is just below the DD¯ * threshold, the decay X(3823) → J/ψπ+π - can be a golden channel to test the significance of coupled-channel effects. In this work, this decay is considered including both the hidden-charm dipion and the usual QCDME contributions. The partial decay width, the dipion invariant mass spectrum distribution dΓ[X(3823) → J/ψπ+π - ]/dmπ +π- , and the corresponding dΓ[X(3823) → J/ψπ+π- ]/d cos θ distribution are computed. Many parameters are determined from existing experimental data, leaving the results mainly dependent on only one unknown phase between the QCDME and hidden-charm dipion amplitudes.

  13. Uplink Scheduling and Adjacent-Channel Coupling Loss Analysis for TD-LTE Deployment

    PubMed Central

    Yeo, Woon-Young; Moon, Sung Ho

    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. PMID:24707214

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

    PubMed

    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. PMID:24707214

  15. EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions

    NASA Astrophysics Data System (ADS)

    Noffsinger, Jesse; Giustino, Feliciano; Malone, Brad D.; Park, Cheol-Hwan; Louie, Steven G.; Cohen, Marvin L.

    2010-12-01

    EPW ( Electron- Phonon coupling using Wannier functions) is a program written in Fortran90 for calculating the electron-phonon coupling in periodic systems using density-functional perturbation theory and maximally localized Wannier functions. EPW can calculate electron-phonon interaction self-energies, electron-phonon spectral functions, and total as well as mode-resolved electron-phonon coupling strengths. The calculation of the electron-phonon coupling requires a very accurate sampling of electron-phonon scattering processes throughout the Brillouin zone, hence reliable calculations can be prohibitively time-consuming. EPW combines the Kohn-Sham electronic eigenstates and the vibrational eigenmodes provided by the Quantum ESPRESSO package (see Giannozzi et al., 2009 [1]) with the maximally localized Wannier functions provided by the wannier90 package (see Mostofi et al., 2008 [2]) in order to generate electron-phonon matrix elements on arbitrarily dense Brillouin zone grids using a generalized Fourier interpolation. This feature of EPW leads to fast and accurate calculations of the electron-phonon coupling, and enables the study of the electron-phonon coupling in large and complex systems. Program summaryProgram title: EPW Catalogue identifier: AEHA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHA_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU Public License No. of lines in distributed program, including test data, etc.: 304 443 No. of bytes in distributed program, including test data, etc.: 1 487 466 Distribution format: tar.gz Programming language: Fortran 90 Computer: Any architecture with a Fortran 90 compiler Operating system: Any environment with a Fortran 90 compiler Has the code been vectorized or parallelized?: Yes, optimized for 1 to 64 processors RAM: Heavily system dependent, as small as a few MB Supplementary material: A copy of the "EPW/examples" directory

  16. Relativistic DFT Calculation of (119)Sn Chemical Shifts and Coupling Constants in Tin Compounds.

    PubMed

    Bagno, Alessandro; Casella, Girolamo; Saielli, Giacomo

    2006-01-01

    The nuclear shielding and spin-spin coupling constants of (119)Sn in stannane, tetramethylstannane, methyltin halides Me4-nSnXn (X = Cl, Br, I; n = 1-3), tin halides, and some stannyl cations have been investigated computationally by DFT methods and Slater all-electron basis sets, including relativistic effects by means of the zeroth order regular approximation (ZORA) method up to spin-orbit coupling. Calculated (119)Sn chemical shifts generally correlate well with experimental values, except when several heavy halogen atoms, especially iodine, are bound to tin. In such cases, calculated chemical shifts are almost constant at the scalar (spin-free) ZORA level; only at the spin-orbit level is a good correlation, which holds for all compounds examined, attained. A remarkable "heavy-atom effect", analogous to that observed for analogous alkyl halides, is evident. The chemical shift of the putative stannyl cation (SnH3(+)) has also been examined, and it is concluded that the spectrum of the species obtained in superacids is inconsistent with a simple SnH3(+) structure; strong coordination to even weak nucleophiles such as FSO3H leads to a very satisfactory agreement. On the contrary, the calculated (119)Sn chemical shift of the trimesitylstannyl cation is in very good agreement with the experimental value. Coupling constants between (119)Sn and halogen nuclei are also well-modeled in general (taking into account the large uncertainties in the experimental values); relativistic spin-orbit effects are again quite evident. Couplings to (13)C and (1)H also fall, on the average, on the same correlation line, but individual values show a significant deviation from the expected unit slope. PMID:26626377

  17. The coupling of electron transfer and proton translocation: electrostatic calculations on Paracoccus denitrificans cytochrome c oxidase.

    PubMed Central

    Kannt, A; Lancaster, C R; Michel, H

    1998-01-01

    We have calculated the electrostatic potential and interaction energies of ionizable groups and analyzed the response of the protein environment to redox changes in Paracoccus denitrificans cytochrome c oxidase by using a continuum dielectric model and finite difference technique. Subsequent Monte Carlo sampling of protonation states enabled us to calculate the titration curves of all protonatable groups in the enzyme complex. Inclusion of a model membrane allowed us to restrict the calculations to the functionally essential subunits I and II. Some residues were calculated to have complex titration curves, as a result of strong electrostatic coupling, desolvation, and dipolar interactions. Around the heme a3-CuB binuclear center, we have identified a cluster of 18 strongly interacting residues that account for most of the proton uptake linked to electron transfer. This was calculated to be between 0.7 and 1.1 H+ per electron, depending on the redox transition considered. A hydroxide ion bound to CuB was determined to become protonated to form water upon transfer of the first electron to the binuclear site. The bulk of the protonation changes linked to further reduction of the heme a3-CuB center was calculated to be due to proton uptake by the interacting cluster and Glu(II-78). Upon formation of the three-electron reduced state (P1), His325, modeled in an alternative orientation away from CuB, was determined to become protonated. The agreement of these results with experiment and their relevance in the light of possible mechanisms of redox-coupled proton transfer are discussed. PMID:9533684

  18. The coupling of electron transfer and proton translocation: electrostatic calculations on Paracoccus denitrificans cytochrome c oxidase.

    PubMed

    Kannt, A; Lancaster, C R; Michel, H

    1998-02-01

    We have calculated the electrostatic potential and interaction energies of ionizable groups and analyzed the response of the protein environment to redox changes in Paracoccus denitrificans cytochrome c oxidase by using a continuum dielectric model and finite difference technique. Subsequent Monte Carlo sampling of protonation states enabled us to calculate the titration curves of all protonatable groups in the enzyme complex. Inclusion of a model membrane allowed us to restrict the calculations to the functionally essential subunits I and II. Some residues were calculated to have complex titration curves, as a result of strong electrostatic coupling, desolvation, and dipolar interactions. Around the heme a3-CuB binuclear center, we have identified a cluster of 18 strongly interacting residues that account for most of the proton uptake linked to electron transfer. This was calculated to be between 0.7 and 1.1 H+ per electron, depending on the redox transition considered. A hydroxide ion bound to CuB was determined to become protonated to form water upon transfer of the first electron to the binuclear site. The bulk of the protonation changes linked to further reduction of the heme a3-CuB center was calculated to be due to proton uptake by the interacting cluster and Glu(II-78). Upon formation of the three-electron reduced state (P1), His325, modeled in an alternative orientation away from CuB, was determined to become protonated. The agreement of these results with experiment and their relevance in the light of possible mechanisms of redox-coupled proton transfer are discussed. PMID:9533684

  19. Influence of channel base current and varying return stroke speed on the calculated fields of three important return stroke models

    NASA Technical Reports Server (NTRS)

    Thottappillil, Rajeev; Uman, Martin A.; Diendorfer, Gerhard

    1991-01-01

    Compared here are the calculated fields of the Traveling Current Source (TCS), Modified Transmission Line (MTL), and the Diendorfer-Uman (DU) models with a channel base current assumed in Nucci et al. on the one hand and with the channel base current assumed in Diendorfer and Uman on the other hand. The characteristics of the field wave shapes are shown to be very sensitive to the channel base current, especially the field zero crossing at 100 km for the TCS and DU models, and the magnetic hump after the initial peak at close range for the TCS models. Also, the DU model is theoretically extended to include any arbitrarily varying return stroke speed with height. A brief discussion is presented on the effects of an exponentially decreasing speed with height on the calculated fields for the TCS, MTL, and DU models.

  20. Effects on Calculated Half-Widths and Shifts from the Line Coupling for Asymmetric-Top Molecules

    NASA Technical Reports Server (NTRS)

    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%.

  1. Effects on calculated half-widths and shifts from the line coupling for asymmetric-top molecules

    SciTech Connect

    Ma, Q.; Tipping, R. H.

    2014-06-28

    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 H{sub 2}O immersed in N{sub 2} 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 −iS{sub 1} − S{sub 2}, 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 H{sub 2}O lines in the pure rotational band are not coupled. This reflects the fact that differences of energy levels of the H{sub 2}O 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 H{sub 2}O 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%.

  2. Local scale analyses of hillslope-channel coupling in the cuesta landscape of the Swabian Alb, S-W Germany

    NASA Astrophysics Data System (ADS)

    Blöthe, J. H.; Hoffmann, T.; Bell, R.; Meyer, N. K.; Dix, A.; Röhrs, M.

    2009-04-01

    In upland fluvial systems hillslope and channel processes are often closely connected. While the influence of fluvial erosion on hillslope stability received much attention in the past, the influence of hillslope processes on the fluvial system has less comprehensively been investigated. Especially landslides can have a profound impact on the fluvial system, by either altering channel morphology, diverting the channel course or, in some cases, by blocking the entire valley resulting in a landslide dammed lake. The disturbance of a river system by landslides often causes a marked knickpoint in the channel's longitudinal profile. Adjustment of the longitudinal profile depends on sediment input and erosivity of the material delivered to the channel, but also on the human impact on the system. In case of erosive landslide material a fast adjustment to disturbance is assumed. The main aim of this study is to analyse the impact of landslides on channel morphology in the Fils and the Schlichem catchments. Both catchments are located in the Swabian Alb (SW Germany), a cuesta landscape where hillslope processes are dominated by landslide processes. Within these catchments, bank failures, small slump failures and valley cross-sections for local river reaches are mapped and taken as a proxy for the activity of the coupled area. River longitudinal profiles are calculated from high resolution digital elevation models. Additionally, the thickness of alluvial sediment upstream and downstream of the disturbed areas is determined in the field in order to identify the effects of landslides on the alluvial sedimentation. Besides the geomorphological evidence, historical sources on channel pattern changes and landslide impacts are analysed. Preliminary results show that the impact of landslides on the river longitudinal profile can be detected in the longitudinal profiles on a local scale. The higher frequency of small slump failures within the disturbed area compared to undisturbed

  3. Long-range correlation energy calculated from coupled atomic response functions

    SciTech Connect

    Ambrosetti, Alberto; Reilly, Anthony M.; Tkatchenko, Alexandre; DiStasio, Robert A.

    2014-05-14

    An accurate determination of the electron correlation energy is an essential prerequisite for describing the structure, stability, and function in a wide variety of systems. Therefore, the development of efficient approaches for the calculation of the correlation energy (and hence the dispersion energy as well) is essential and such methods can be coupled with many density-functional approximations, local methods for the electron correlation energy, and even interatomic force fields. In this work, we build upon the previously developed many-body dispersion (MBD) framework, which is intimately linked to the random-phase approximation for the correlation energy. We separate the correlation energy into short-range contributions that are modeled by semi-local functionals and long-range contributions that are calculated by mapping the complex all-electron problem onto a set of atomic response functions coupled in the dipole approximation. We propose an effective range-separation of the coupling between the atomic response functions that extends the already broad applicability of the MBD method to non-metallic materials with highly anisotropic responses, such as layered nanostructures. Application to a variety of high-quality benchmark datasets illustrates the accuracy and applicability of the improved MBD approach, which offers the prospect of first-principles modeling of large structurally complex systems with an accurate description of the long-range correlation energy.

  4. Coupled-Channel Investigation of the Collision of Protons and Antiprotons with hydrogen-Like Atoms in the 2s States

    NASA Astrophysics Data System (ADS)

    Tantawi, Reda S.

    2003-03-01

    The influence of the electric charge of both the projectile and the target nucleus on the cross section of the inelastic collision of protons and antiprotons with atoms is investigated at energies ranging from 1 to 2500 KeV. The impact parameter method is used to analyse the cross sections of the excitation of the n = 3 states of H atom and He+, Li2+ ions being initially in the excited 2s states. The calculated cross sections for hydrogen atoms are compared with the other theoretical results based on coupled-channels methods.

  5. Loss of Cav1.3 channels reveals the critical role of L-type and BK channel coupling in pacemaking mouse adrenal chromaffin cells.

    PubMed

    Marcantoni, Andrea; Vandael, David H F; Mahapatra, Satyajit; Carabelli, Valentina; Sinnegger-Brauns, Martina J; Striessnig, Joerg; Carbone, Emilio

    2010-01-13

    We studied wild-type (WT) and Cav1.3(-/-) mouse chromaffin cells (MCCs) with the aim to determine the isoform of L-type Ca(2+) channel (LTCC) and BK channels that underlie the pacemaker current controlling spontaneous firing. Most WT-MCCs (80%) were spontaneously active (1.5 Hz) and highly sensitive to nifedipine and BayK-8644 (1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-3-pyridinecarboxylic acid, methyl ester). Nifedipine blocked the firing, whereas BayK-8644 increased threefold the firing rate. The two dihydropyridines and the BK channel blocker paxilline altered the shape of action potentials (APs), suggesting close coupling of LTCCs to BK channels. WT-MCCs expressed equal fractions of functionally active Cav1.2 and Cav1.3 channels. Cav1.3 channel deficiency decreased the number of normally firing MCCs (30%; 2.0 Hz), suggesting a critical role of these channels on firing, which derived from their slow inactivation rate, sizeable activation at subthreshold potentials, and close coupling to fast inactivating BK channels as determined by using EGTA and BAPTA Ca(2+) buffering. By means of the action potential clamp, in TTX-treated WT-MCCs, we found that the interpulse pacemaker current was always net inward and dominated by LTCCs. Fast inactivating and non-inactivating BK currents sustained mainly the afterhyperpolarization of the short APs (2-3 ms) and only partially the pacemaker current during the long interspike (300-500 ms). Deletion of Cav1.3 channels reduced drastically the inward Ca(2+) current and the corresponding Ca(2+)-activated BK current during spikes. Our data highlight the role of Cav1.3, and to a minor degree of Cav1.2, as subthreshold pacemaker channels in MCCs and open new interesting features about their role in the control of firing and catecholamine secretion at rest and during sustained stimulations matching acute stress. PMID:20071512

  6. Geomorphic (de-) coupling of hillslope and channel systems within headwater catchments in two subarctic tributary valleys, Nordfjord, Western Norway

    NASA Astrophysics Data System (ADS)

    Laute, Katja; Beylich, Achim A.

    2010-05-01

    Hillslopes occupy large areas of the earth surface. Studying the characteristics, development and interaction of hillslopes as components of the geomorphic hillslope-channel coupling process-response system will improve the understanding of the complex response of mountain landscape formation. The rates of hillslope processes are exceptionally varied and affected by many influences of varying intensity. Hillslope-channel coupling and sediment storage within slopes are important factors that influence sediment delivery through catchments, especially in steep environments. Within sediment transfers from sources to sinks in drainage basins, hillslopes function as a key element concerning sediment storage, both for short term periods as between rainstorms as well as for longer periods in colluvial deposits. This PhD project is part of the NFR funded SedyMONT-Norway project within the ESF TOPO-EUROPE SedyMONT (Timescales of sediment dynamics, climate and topographic change in mountain landscapes) programme. The focus of this study is on geomorphic hillslope-channel coupling or de-coupling and sediment transport within four distinct headwater areas of the Erdalen and Bødalen catchments in the Nordfjord valley-fjord system (inner Nordfjord, Western Norway). Both catchments can be described as steep, U-shaped and glacier-fed, subarctic tributary valleys. Approximately 14% of the 49 km2 large headwater area of Erdalen is occupied by hillslope deposits; in Bødalen hillslope deposits occupy 12% of the 42 km2 large headwater area. The main aims of the study are to present preliminary findings on (i) the identification of possible sediment sources and delivery pathways within the headwater areas of the catchments, (ii) to analyze the development of hillslope-channel coupling / de-coupling from postglacial to contemporary timescales as well as (iii) to investigate the current degree of geomorphic hillslope-channel coupling within the different headwater catchments and (iv) to

  7. Leptin-stimulated KATP channel trafficking: a new paradigm for β-cell stimulus-secretion coupling?

    PubMed

    Holz, George G; Chepurny, Oleg G; Leech, Colin A

    2013-01-01

    Insulin secretion from pancreatic β-cells is initiated by the closure of ATP-sensitive K+ channels (KATP) in response to high concentrations of glucose, and this action of glucose is counteracted by the hormone leptin, an adipokine that signals through the Ob-Rb receptor to increase KATP channel activity. Despite intensive investigations, the molecular basis for KATP channel regulation remains uncertain, particularly from the standpoint of whether fluctuations in plasma membrane KATP channel content underlie alterations of KATP channel activity in response to glucose or leptin. Surprisingly, newly published findings reveal that leptin stimulates AMP-activated protein kinase (AMPK) in order to promote trafficking of KATP channels from cytosolic vesicles to the plasma membrane of β-cells. This action of leptin is mimicked by low concentrations of glucose that also activate AMPK and that inhibit insulin secretion. Thus, a new paradigm for β-cell stimulus-secretion coupling is suggested in which leptin exerts a tonic inhibitory effect on β-cell excitability by virtue of its ability to increase plasma membrane KATP channel density and whole-cell KATP channel current. One important issue that remains unresolved is whether high concentrations of glucose suppress AMPK activity in order to shift the balance of membrane cycling so that KATP channel endocytosis predominates over vesicular KATP channel insertion into the plasma membrane. If so, high concentrations of glucose might transiently reduce KATP channel density/current, thereby favoring β-cell depolarization and insulin secretion. Such an AMPK-dependent action of glucose would complement its established ability to generate an increase of ATP/ADP concentration ratio that directly closes KATP channels in the plasma membrane. PMID:24213304

  8. Multicrossing Landau-Zener and close-coupling calculations of electron transfer in ? collisions

    NASA Astrophysics Data System (ADS)

    Lundsgaard, M. F. V.; Nielsen, S. E.; Rudolph, H.; Hansen, J. P.

    1998-07-01

    Cross sections for electron capture from Li(2s,2p) by proton impact have been calculated for energies in the range 10 eV-10 keV within the atomic orbital close-coupling (AO-CC) and the multicrossing Landau-Zener (MLZ) one-electron models. For the excited Li(2p) target the long-range mixing of the magnetic sublevels has been included in the MLZ calculations by means of a locking-radius model. The MLZ approximation to the AO-CC calculations is found to be appropriate at energies of about 10 eV. When diagonalizing the effective electronic Hamiltonian within the close-coupling basis a non-physical potential curve is disclosed. The cross section for 0953-4075/31/14/018/img7 capture from Li(2s) in particular is shown to be sensitive to this curve for energies below 50 eV. It is demonstrated how this problem is eliminated by including a pseudo-Li(1s) state in the AO-CC basis set.

  9. Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells

    NASA Astrophysics Data System (ADS)

    Lloyd-Williams, Jonathan H.; Monserrat, Bartomeu

    2015-11-01

    We study the direct calculation of total energy derivatives for lattice dynamics and electron-phonon coupling calculations using supercell matrices with nonzero off-diagonal elements. 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. If only diagonal supercell matrices are used, a supercell containing n1n2n3 primitive cells is required. We demonstrate that the use of nondiagonal supercells significantly reduces the computational cost of obtaining converged zero-point energies and phonon dispersions for diamond and graphite. We also perform electron-phonon coupling calculations using the direct method to sample the vibrational Brillouin zone with grids of unprecedented size, which enables us to investigate the convergence of the zero-point renormalization to the thermal and optical band gaps of diamond.

  10. Theoretical grounds of relativistic methods for calculation of spin–spin coupling constants in nuclear magnetic resonance spectra

    NASA Astrophysics Data System (ADS)

    Rusakova, I. L.; Rusakov, Yu Yu; Krivdin, L. B.

    2016-04-01

    The theoretical grounds of the modern relativistic methods for quantum chemical calculation of spin–spin coupling constants in nuclear magnetic resonance spectra are considered. Examples and prospects of application of relativistic calculations of these constants in the structural studies of organic and heteroorganic compounds are discussed. Practical recommendations on relativistic calculations of spin–spin coupling constants using the available software are given. The bibliography includes 622 references.

  11. Magnetic-Field Asymmetry of Electron Wave Packet Transmission in Bent Channels Capacitively Coupled to a Metal Gate

    NASA Astrophysics Data System (ADS)

    Kalina, R.; Szafran, B.; Bednarek, S.; Peeters, F. M.

    2009-02-01

    We study the electron wave packet moving through a bent channel. We demonstrate that the packet transmission probability becomes an asymmetric function of the magnetic field when the electron packet is capacitively coupled to a metal plate. The coupling occurs through a nonlinear potential which translates a different kinetics of the transport for opposite magnetic-field orientations into a different potential felt by the scattered electron.

  12. Mixed Quantum-Classical Liouville Approach for Calculating Proton-Coupled Electron-Transfer Rate Constants.

    PubMed

    Shakib, Farnaz; Hanna, Gabriel

    2016-07-12

    In this work, we derive a general mixed quantum-classical formula for calculating thermal proton-coupled electron-transfer (PCET) rate constants, starting from the time integral of the quantum flux-flux correlation function. This formula allows for the direct simulation of PCET reaction dynamics via the mixed quantum-classical Liouville approach. Owing to the general nature of the derivation, this formula does not rely on any prior mechanistic assumptions and can be applied across a wide range of electronic and protonic coupling regimes. To test the validity of this formula, we applied it to a reduced model of a condensed-phase PCET reaction. Good agreement with the numerically exact rate constant is obtained, demonstrating the accuracy of our formalism. We believe that this approach constitutes a solid foundation for future investigations of the rates and mechanisms of a wide range of PCET reactions. PMID:27232936

  13. Emergent properties of nuclei from ab initio coupled-cluster calculations

    NASA Astrophysics Data System (ADS)

    Hagen, G.; Hjorth-Jensen, M.; Jansen, G. R.; Papenbrock, T.

    2016-06-01

    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{}{{sat}} is shown to provide an accurate description of both charge radii and binding energies in selected light- and medium-mass nuclei up to 56Ni. We derive an efficient scheme for including continuum effects in coupled-cluster computations of nuclei based on chiral nucleon–nucleon and three-nucleon forces, and present new results for unbound states in the neutron-rich isotopes of oxygen and calcium. The coupling to the continuum impacts the energies of the {J}π =1/{2}-,3/{2}-,7/{2}-,3/{2}+ states in {}{17,23,25}O, and—contrary to naive shell-model expectations—the level ordering of the {J}π =3/{2}+,5/{2}+,9/{2}+ states in {}{53,55,61}Ca. ).

  14. Calculation of the exchange coupling in Si:P donor systems

    NASA Astrophysics Data System (ADS)

    Starling, Timothy R.; Wellard, Cameron J.; Quiney, Harry M.; Haig, Wayne; Hollenberg, Lloyd C. L.

    2005-02-01

    We examine exchange coupling in the Kate quantum computer, which consists of isolated spin-1/2 31P donors in a pure Si lattice. A calculation is made using full configuration interaction, a reasonably large basis set, and a simple physical model. Basis set convergence was not obtained, and increasing the size of the matrix further appears to be computationally impractical. We therefore consider a Gaussian basis set approach. A brief description of the McMurchie-Davidson algorithm for the expansion of SGTF functions into Hermite polynomials is given. We also give the results of a single-donor computation in this basis.

  15. A modified coupled pair functional approach. [for dipole moment calculation of metal hydride ground states

    NASA Technical Reports Server (NTRS)

    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.

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

    SciTech Connect

    Musiał, Monika Lupa, Łukasz; Kucharski, Stanisław A.

    2014-03-21

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

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

    SciTech Connect

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

    1995-04-01

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

  18. Helium-surface interaction potential of Sb(111) from scattering experiments and close-coupling calculations

    NASA Astrophysics Data System (ADS)

    Mayrhofer-Reinhartshuber, M.; Kraus, P.; Tamtögl, A.; Miret-Artés, S.; Ernst, W. E.

    2013-11-01

    Helium atom scattering (HAS) was used to study the antimony Sb(111) surface beyond the hard-wall model. HAS angular distributions and drift spectra show a number of selective adsorption resonance features, which correspond to five bound-state energies for He atoms trapped in the surface-averaged He-Sb(111) potential. As their best representation, a 9-3 potential with a depth of 4.4±0.1 meV was determined. Furthermore, the charge density corrugation of the surface was analyzed using close-coupling calculations. By using a hybrid potential, consisting of a corrugated Morse potential (short range) and a 9-3 potential (long range), a peak-to-peak corrugation of 17% was obtained. The kinematic focusing effects that occurred were in good agreement with surface phonon dispersion curves from already published density functional perturbation theory calculations.

  19. Accurate near-field calculation in the rigorous coupled-wave analysis method

    NASA Astrophysics Data System (ADS)

    Weismann, Martin; Gallagher, Dominic F. G.; Panoiu, Nicolae C.

    2015-12-01

    The rigorous coupled-wave analysis (RCWA) is one of the most successful and widely used methods for modeling periodic optical structures. It yields fast convergence of the electromagnetic far-field and has been adapted to model various optical devices and wave configurations. In this article, we investigate the accuracy with which the electromagnetic near-field can be calculated by using RCWA and explain the observed slow convergence and numerical artifacts from which it suffers, namely unphysical oscillations at material boundaries due to the Gibbs phenomenon. In order to alleviate these shortcomings, we also introduce a mathematical formulation for accurate near-field calculation in RCWA, for one- and two-dimensional straight and slanted diffraction gratings. This accurate near-field computational approach is tested and evaluated for several representative test-structures and configurations in order to illustrate the advantages provided by the proposed modified formulation of the RCWA.

  20. The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations

    NASA Astrophysics Data System (ADS)

    Teodoro, Tiago Quevedo; Haiduke, Roberto Luiz Andrade; Dammalapati, Umakanth; Knoop, Steven; Visscher, Lucas

    2015-08-01

    The potential energy curve for the ground-state of radium dimer (Ra2) is provided by means of atomic and molecular relativistic coupled cluster calculations. The short-range part of this curve is defined by an equilibrium bond length of 5.324 Å, a dissociation energy of 897 cm-1, and a harmonic vibrational frequency of 20.5 cm-1. The asymptotic behavior at large interatomic distances is characterized by the van der Waals coefficients C6 = 5.090 × 103, C8 = 6.978 × 105, and C10 = 8.786 × 107 atomic units. The two regions are matched in an analytical potential to provide a convenient representation for use in further calculations, for instance, to model cold collisions between radium atoms. This might become relevant in future experiments on ultracold, optically trapped, radioactive radium atoms that are used to search for a permanent electric dipole moment.

  1. Investigation hydrogen-bonding capabilities of modified amide groups using calculated nuclear quadruple coupling constants

    NASA Astrophysics Data System (ADS)

    Elmi, F.; Hadipour, N. L.; Safinezhad, F.

    2003-07-01

    Nuclear quadrupole coupling constants, χs, for 17 chemical species are calculated. These are retroamide, N-hydroxamide, N-amino amide, thioamide, methylamine and complexes which amide generates with retroamide and other modified amides. The charge distributions around quadrupolar nuclei are most affected upon intermolecular hydrogen bond formations. χs of these nuclei are computed using ab initio calculations. Some of our findings for average values of χs of 2H, 14N and 17O in hydrogen bonds are 200.00 kHz, 4.40 MHz and 10.50 MHz, respectively. There is a fairly linear dependency between RO⋯H and the logarithm of 2H χs. This correlation is approximately linear for 17O and 14N nuclei.

  2. Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory.

    SciTech Connect

    Klopper, W.; Ruscic, B.; Tew, D. P.; Bischoff, F. A.; Wolfsegger, S.; Chemical Sciences and Engineering Division; Univ. Karlsruhe

    2008-11-17

    The atomization energies of the 105 molecules in the test set of Bakowies [D. Bakowies, J. Chem. Phys. 127 (2007) 084105] have been computed with an estimated standard deviation (from the values compiled in the Active Thermochemical Tables) of {+-}0.1 kJ/mol per valence electron in the molecule. Equilibrium geometries and harmonic vibrational frequencies were calculated at the all-electron CCSD(T)/cc-pCVTZ level, that is, at the level of coupled-cluster theory with singles, doubles and non-iterative triples in a correlation-consistent polarized core-valence triple-zeta basis. Single-point energy calculations were performed at the all-electron CCSD(T) level in a correlation-consistent polarized core-valence quadruple-zeta basis (cc-pCVQZ), and several corrections were added: (i) a correction for the basis-set truncation error, obtained from second-order perturbation theory using Slater-type geminals (MP2-F12 theory), (ii) a correction for the effect of anharmonicity on the zero-point vibrational energy, (iii) a relativistic correction, (iv) a correction for the difference between the full CCSDT model (coupled-cluster theory with singles, doubles and triples) and the CCSD(T) approximation, and (v) a correction for connected quadruple excitations obtained from CCSDT(Q) calculations. The correction for the basis-set truncation error was obtained from MP2-F12 calculations by scaling the MP2 basis-set truncation error by an empirically optimized 'interference factor' of f{sub int} = 0.78. The reference values from the Active Thermochemical Tables for 73 molecules in the test set, the equilibrium geometries, the harmonic vibrational frequencies, and all of the energy corrections represent valuable data for performance assessments of additivity schemes that will be developed in the future, in which the basis-set truncation error will be calculated at the level of coupled-cluster theory using Slater-type geminals (CC-F12 theory). Such a scheme will be free of empirical

  3. Strongly coupled fluid-particle flows in vertical channels. II. Turbulence modeling

    NASA Astrophysics Data System (ADS)

    Capecelatro, Jesse; Desjardins, Olivier; Fox, Rodney O.

    2016-03-01

    In Part I, simulations of strongly coupled fluid-particle flow in a vertical channel were performed with the purpose of understanding, in general, the fundamental physics of wall-bounded multiphase turbulence and, in particular, the roles of the spatially correlated and uncorrelated components of the particle velocity. The exact Reynolds-averaged (RA) equations for high-mass-loading suspensions were presented, and the unclosed terms that are retained in the context of fully developed channel flow were evaluated in an Eulerian-Lagrangian (EL) framework. Here, data from the EL simulations are used to validate a multiphase Reynolds-stress model (RSM) that predicts the wall-normal distribution of the two-phase, one-point turbulence statistics up to second order. It is shown that the anisotropy of the Reynolds stresses both near the wall and far away is a crucial component for predicting the distribution of the RA particle-phase volume fraction. Moreover, the decomposition of the phase-average (PA) particle-phase fluctuating energy into the spatially correlated and uncorrelated components is necessary to account for the boundary conditions at the wall. When these factors are properly accounted for in the RSM, the agreement with the EL turbulence statistics is satisfactory at first order (e.g., PA velocities) but less so at second order (e.g., PA turbulent kinetic energy). Finally, an algebraic stress model for the PA particle-phase pressure tensor and the Reynolds stresses is derived from the RSM using the weak-equilibrium assumption.

  4. Coupled-channel analysis of neutron scattering from /sup 12/C between 9 and 15 MeV

    SciTech Connect

    Hansen, L.F.; Meigooni, A.S.

    1986-07-01

    A deformed and energy dependent phenomenological optical model potential and coupled-channel formalism for deformed nuclei have been used in the analysis of elastic and inelastic (Q = 4.439 MeV) scattering, and analyzing power for neutrons scattered from /sup 12/C in the energy range of 9 to 15 MeV. 6 refs., 1 fig., 1 tab.

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

    NASA Astrophysics Data System (ADS)

    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

  6. Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells

    NASA Astrophysics Data System (ADS)

    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.

  7. Nonrelativistic structure calculations of two-electron ions in a strongly coupled plasma environment

    SciTech Connect

    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.

  8. Calculating Hot Spring/Atmospheric Coupling Using the Coefficient of Convective Heat Transfer

    NASA Astrophysics Data System (ADS)

    Lindsey, C.; Price, A. N.; Fairley, J. P., Jr.; Larson, P. B.

    2015-12-01

    We calculated the correlation between discharge temperature and wind speed for multiple hydrothermal springs, both in the Alvord Basin of southeast Oregon and our primary field location in Yellowstone National Park, using spring temperatures, wind speeds, and air temperatures logged at three minute intervals for multiple days. We find that some hydrothermal springs exhibit strong coupling with wind speed and/or air temperatures. The three springs described in this work display this strong coupling, with correlations between wind speed and spring temperature as high as 70 percent; as a result, we can use the changes in spring temperature as a proxy for changes in the coefficient of convective heat transfer (h) between the springs and the atmosphere. The coefficient of convective heat transfer is a complex parameter to measure, but is a necessary input to many heat and mass flux analyses. The results of this study provide a way to estimate h for springs with strong atmospheric coupling, which is a critical component of a total energy balance for hydrothermal discharge areas.

  9. Calculations of steady and transient channel flows with a time-accurate L-U factorization scheme

    NASA Technical Reports Server (NTRS)

    Kim, S.-W.

    1991-01-01

    Calculations of steady and unsteady, transonic, turbulent channel flows with a time accurate, lower-upper (L-U) factorization scheme are presented. The L-U factorization scheme is formally second-order accurate in time and space, and it is an extension of the steady state flow solver (RPLUS) used extensively to solve compressible flows. A time discretization method and the implementation of a consistent boundary condition specific to the L-U factorization scheme are also presented. The turbulence is described by the Baldwin-Lomax algebraic turbulence model. The present L-U scheme yields stable numerical results with the use of much smaller artificial dissipations than those used in the previous steady flow solver for steady and unsteady channel flows. The capability to solve time dependent flows is shown by solving very weakly excited and strongly excited, forced oscillatory, channel flows.

  10. Coupled-channel effects in elastic scattering and near-barrier fusion induced by weakly bound nuclei and exotic halo nuclei

    SciTech Connect

    Beck, C.; Keeley, N.

    2007-05-15

    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.

  11. Pharmacological Characterization of 5-HT1A Autoreceptor-Coupled GIRK Channels in Rat Dorsal Raphe 5-HT Neurons

    PubMed Central

    Montalbano, Alberto; Corradetti, Renato; Mlinar, Boris

    2015-01-01

    G protein-activated inwardly rectifying potassium (GIRK) channels in 5-HT neurons are assumed to be principal effectors of 5-hydroxytryptamine 1A (5-HT1A) autoreceptors, but their pharmacology, subunit composition and the role in regulation of 5-HT neuron activity have not been fully elucidated. We sought for a pharmacological tool for assessing the functional role of GIRK channels in 5-HT neurons by characterizing the effects of drugs known to block GIRK channels in the submicromolar range of concentrations. Whole-cell voltage-clamp recording in brainstem slices were used to determine concentration-response relationships for the selected GIRK channel blockers on 5-HT1A autoreceptor-activated inwardly rectifying K+ conductance in rat dorsal raphe 5-HT neurons. 5-HT1A autoreceptor-activated GIRK conductance was completely blocked by the nonselective inwardly rectifying potassium channels blocker Ba2+ (EC50 = 9.4 μM, full block with 100 μM) and by SCH23390 (EC50 = 1.95 μM, full block with 30 μM). GIRK-specific blocker tertiapin-Q blocked 5-HT1A autoreceptor-activated GIRK conductance with high potency (EC50 = 33.6 nM), but incompletely, i.e. ~16% of total conductance resulted to be tertiapin-Q-resistant. U73343 and SCH28080, reported to block GIRK channels with submicromolar EC50s, were essentially ineffective in 5-HT neurons. Our data show that inwardly rectifying K+ channels coupled to 5-HT1A autoreceptors display pharmacological properties generally expected for neuronal GIRK channels, but different from GIRK1-GIRK2 heteromers, the predominant form of brain GIRK channels. Distinct pharmacological properties of GIRK channels in 5-HT neurons should be explored for the development of new therapeutic agents for mood disorders. PMID:26460748

  12. Meson spectroscopy with unitary coupled-channels model for heavy-meson decay into three mesons

    SciTech Connect

    Satoshi Nakamura

    2012-04-01

    We develop a model for describing excited mesons decay into three mesons. The properties of the excited mesons can be extracted with this model. The model maintains the three-body unitarity that has been missed in previous data analyses based on the conventional isobar models. We study an importance of the three-body unitarity in extracting hadron properties from data. For this purpose, we use the unitary and isobar models to analyze the same pseudo data of {gamma}p {yields} {pi}{sup +}{pi}{sup +}{pi}{sup -}n, and extract the properties of excited mesons. We find a significant difference between the unitary and isobar models in the extracted properties of excited mesons, such as the mass, width and coupling strength to decay channels. Hadron properties such as quantum numbers (spin, parity, etc.), mass and (partial) width have been long studied as a subject called hadron spectroscopy. The hadron properties provide important information for understanding internal structure of the hadron and dynamics which governs it. The dynamics here is of course QCD in its nonperturbative regime. The hadron properties can be extracted from data through a careful analysis, in many cases, partial wave analysis (PWA). Thus it is essential for hadron spectroscopy to have a reliable theoretical analysis tool.

  13. Extraction of Electromagnetic Transition Form Factors for Nucleon Resonances within a Dynamical Coupled-Channels Model

    SciTech Connect

    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.

  14. Coupling factor B is a component of the Fo proton channel of mitochondrial H+-ATPase

    SciTech Connect

    Huang, Y.; Kantham, L.; Sanadi, D.R.

    1987-03-05

    Repeated extraction of bovine heart submitochondrial particles with ammonia and EDTA (AE) yields a preparation that is highly deficient in coupling factor B (FB). The activity of the thrice extracted particle (AE-P3) in ATP-driven NAD+ reduction by succinate and the /sup 32/Pi-ATP exchange activity were substantially stimulated, 8-fold and 5-fold, respectively, by purified FB. To decrease the basal activity of the particle further, the residual FB in AE-P3 was inactivated by treatment with the -SH reagent, 4-vinylpyridine. The resulting particle was depleted of F1 by treatment with 3.5 M NaBr. This particle was incorporated into asolectin liposomes alone and in the presence of added FB. Passive proton conduction in the FB-deficient proteoliposomes was negligible and restored in the presence of FB. The H+ conductance was inhibited extensively by oligomycin and partially by F1-ATPase. The results show absolute dependence on FB for functioning of the FO proton channel.

  15. Coupled channel effect in elastic scattering and fusion for 6,7Li+28Si

    NASA Astrophysics Data System (ADS)

    Sinha, Mandira; Roy, Subinit; Basu, P.; Majumdar, H.; Santra, S.; Parkar, V. V.; Golda, K. S.; Kailas, S.

    2011-10-01

    The fusion excitation and elastic angular distribution were measured for 6,7Li+28Si from below to above Coulomb barrier (≤ 3Vb) energies. The barrier distribution derived from the fusion data was found to be broad and asymmetric at the sub-barrier region, compared to 1D BPM estimation. Effect of rotational coupling on fusion was found to be not so dominant. Phenomenological optical potential parameters, with surface and volume type imaginary potentials, were obtained from f tting of elastic scattering data and energy dependence of real and imaginary surface strengths were investigated around the barrier. CDCC calculations considering only breakup of projectile were performed for 6,7Li+28Si with the elastic scattering data, using the code FRESCO. The effects of breakup of projectile on elastic cross section do not agree with the energy dependence of real and imaginary strength with volume type imaginary potential around the barrier.

  16. Closed state-coupled C-type inactivation in BK channels.

    PubMed

    Yan, Jiusheng; Li, Qin; Aldrich, Richard W

    2016-06-21

    Ion channels regulate ion flow by opening and closing their pore gates. K(+) channels commonly possess two pore gates, one at the intracellular end for fast channel activation/deactivation and the other at the selectivity filter for slow C-type inactivation/recovery. The large-conductance calcium-activated potassium (BK) channel lacks a classic intracellular bundle-crossing activation gate and normally show no C-type inactivation. We hypothesized that the BK channel's activation gate may spatially overlap or coexist with the C-type inactivation gate at or near the selectivity filter. We induced C-type inactivation in BK channels and studied the relationship between activation/deactivation and C-type inactivation/recovery. We observed prominent slow C-type inactivation/recovery in BK channels by an extreme low concentration of extracellular K(+) together with a Y294E/K/Q/S or Y279F mutation whose equivalent in Shaker channels (T449E/K/D/Q/S or W434F) caused a greatly accelerated rate of C-type inactivation or constitutive C-inactivation. C-type inactivation in most K(+) channels occurs upon sustained membrane depolarization or channel opening and then recovers during hyperpolarized membrane potentials or channel closure. However, we found that the BK channel C-type inactivation occurred during hyperpolarized membrane potentials or with decreased intracellular calcium ([Ca(2+)]i) and recovered with depolarized membrane potentials or elevated [Ca(2+)]i Constitutively open mutation prevented BK channels from C-type inactivation. We concluded that BK channel C-type inactivation is closed state-dependent and that its extents and rates inversely correlate with channel-open probability. Because C-type inactivation can involve multiple conformational changes at the selectivity filter, we propose that the BK channel's normal closing may represent an early conformational stage of C-type inactivation. PMID:27298368

  17. The analytical Scheme calculator for angular momentum coupling and recoupling coefficients

    NASA Astrophysics Data System (ADS)

    Deveikis, A.; Kuznecovas, A.

    2005-10-01

    We describe a Scheme implementation of the interactive environment to calculate analytically the Clebsch-Gordan coefficients, Wigner 6 j and 9 j symbols, and general recoupling coefficients that are used in the quantum theory of angular momentum. The orthogonality conditions for considered coefficients are implemented. The program provides a fast and exact calculation of the coefficients for large values of quantum angular momenta. Program summaryTitle of program:Scheme2Clebsch Catalogue number:ADWC Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWC Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:none Computer for which the program is designed:Any Scheme-capable platform Operating systems under which the program has been tested: Windows 2000 Programming language used:Scheme Memory required to execute with typical data:50 MB (≈ size of DrScheme, version 204) No. of lines in distributed program, including test data, etc.: 2872 No. of bytes in distributed program, including test data, etc.: 109 396 Distribution format:tar.gz Nature of physical problem:The accurate and fast calculation of the angular momentum coupling and recoupling coefficients is required in various branches of quantum many-particle physics. The presented code provides a fast and exact calculation of the angular momentum coupling and recoupling coefficients for large values of quantum angular momenta and is based on the GNU Library General Public License PLT software http://www.plt-scheme.org/. Method of solution:A direct evaluation of sum formulas. A general angular momentum recoupling coefficient for an arbitrary number of (integer or half-integer) angular momenta is expressed as a sum over products of the Clebsch-Gordan coefficients. Restrictions on the complexity of the problem:Limited only by the DrScheme implementation used to run the program. No limitation inherent in the code. Typical running time:The Clebsch

  18. Calculation of the resonant contribution to {Z}_{{eff}}({k}_{0}) using close-coupled equations for positron–molecule scattering

    NASA Astrophysics Data System (ADS)

    Armour, E. A. G.; Plummer, M.

    2016-08-01

    In a previous paper (2010 Phys. Rev. A 82 042702; 2014 Phys. Rev. A 89 069901(E)), one of us (EAGA) calculated the resonant contribution to {Z}{eff}({k}0), the effective number of electrons available for annihilation by a positron with wave number k 0, in the scattering of a heavy positron by H2. The mass of the positron was increased just sufficiently for a bound state to occur. This calculation was carried out using the Kohn variational method. An alternative method is to use the close-coupled equations for the system under consideration. We compare our results with those obtained by Gribakin and Lee (2006 Phys. Rev. Lett. 97 193201). There is a resonant contribution to {Z}{eff}({k}0) from the vibrationally excited quasibound state which may be described by a Breit–Wigner resonance formula arising naturally from the close-coupling analysis if a certain additional assumption is made. There is also a separate resonant contribution to {Z}{eff}({k}0) from the open channel function influenced by the quasibound state, and a cross term. It is shown that the contribution from the quasibound state is very similar to the expression for the resonant contribution obtained by Gribakin and Lee. Comparison is made with other treatments, for example, the close-coupling calculation of Nishimura and Gianturco (2003 Phys. Rev. Lett. 90 183201).

  19. The Channeled Stopping Powers of Boron Ions and Range Calculations in Si

    NASA Astrophysics Data System (ADS)

    Kabadayi, Önder

    2004-04-01

    An analytical fitting expression is obtained for the channeled stopping power of B ions in crystalline silicon. Ions incident in the Si <100> direction at energies from 50 keV/amu to 900 keV/amu are considered. The mean projected ranges of ions have been determined within the framework of the transport theory formalism where the fitting relation obtained for the stopping power was used. For this purpose, a first order ordinary differential equation including second order stopping coefficients is solved numerically by using Fehlberg fourth-fifth order Runge-Kutta method. By using the results for the channeled ion ranges, a transformation relation is proposed for the conversion of channeled/random ion ranges for the ion target system under consideration. The obtained results are compared with widely used standard programs such as Crystal-TRIM, SRIM and PRAL and our program applied to crystalline targets is in good agreement with Crystal-TRIM.

  20. Emergent properties of nuclei from ab initio coupled-cluster calculations

    DOE PAGESBeta

    Hagen, G.; Hjorth-Jensen, M.; Jansen, G. R.; Papenbrock, T.

    2016-05-17

    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. Our 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. We review some of the recent accomplishments. We also present new results. The recently optimized chiral interaction NNLOmore » $${}_{{\\rm{sat}}}$$ is shown to provide an accurate description of both charge radii and binding energies in selected light- and medium-mass nuclei up to 56Ni. We derive an efficient scheme for including continuum effects in coupled-cluster computations of nuclei based on chiral nucleon–nucleon and three-nucleon forces, and present new results for unbound states in the neutron-rich isotopes of oxygen and calcium. Finally, the coupling to the continuum impacts the energies of the $${J}^{\\pi }=1/{2}^{-},3/{2}^{-},7/{2}^{-},3/{2}^{+}$$ states in $${}^{\\mathrm{17,23,25}}$$O, and—contrary to naive shell-model expectations—the level ordering of the $${J}^{\\pi }=3/{2}^{+},5/{2}^{+},9/{2}^{+}$$ states in $${}^{\\mathrm{53,55,61}}$$Ca.« less

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

    SciTech Connect

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

    1995-10-01

    The production and transport of the photoneutrons from the giant-dipoleresonance reaction have been implemented in a coupled EGS4-MORSE code. The total neutron yield (including both the direct neutron and evaporation neutron components) is calculated by folding the photoneutron yield cross sections with the photon track length distribution in the target. Empirical algorithms based on the measurements have been developed to estimate the fraction and energy of the direct neutron component for each photon. The statistical theory in the EVAP4 code, incorporated as a MORSE subroutine, is used to determine the energies of the evaporation neutrons. These represent major improvements over other calculations that assumed no direct neutrons, a constant fraction of direct neutrons, monoenergetic direct neutron, or a constant nuclear temperature for the evaporation neutrons. It was also assumed that the slow neutrons (< 2.5 MeV) are emitted isotropically and the fast neutrons are emitted anisotropically in the form of 1+Csin{sup 2}{theta}, which have a peak emission at 900. Comparisons between the calculated and the measured photoneutron results (spectra of the direct, evaporation and total neutrons; nuclear temperatures; direct neutron fractions) for materials of lead, tungsten, tantalum and copper have been made. The results show that the empirical algorithms, albeit simple, can produce reasonable results over the interested photon energy range.

  2. Graded Ca²⁺/calmodulin-dependent coupling of voltage-gated CaV1.2 channels.

    PubMed

    Dixon, Rose E; Moreno, Claudia M; Yuan, Can; Opitz-Araya, Ximena; Binder, Marc D; Navedo, Manuel F; Santana, Luis F

    2015-01-01

    In the heart, reliable activation of Ca(2+) release from the sarcoplasmic reticulum during the plateau of the ventricular action potential requires synchronous opening of multiple CaV1.2 channels. Yet the mechanisms that coordinate this simultaneous opening during every heartbeat are unclear. Here, we demonstrate that CaV1.2 channels form clusters that undergo dynamic, reciprocal, allosteric interactions. This 'functional coupling' facilitates Ca(2+) influx by increasing activation of adjoined channels and occurs through C-terminal-to-C-terminal interactions. These interactions are initiated by binding of incoming Ca(2+) to calmodulin (CaM) and proceed through Ca(2+)/CaM binding to the CaV1.2 pre-IQ domain. Coupling fades as [Ca(2+)]i decreases, but persists longer than the current that evoked it, providing evidence for 'molecular memory'. Our findings suggest a model for CaV1.2 channel gating and Ca(2+)-influx amplification that unifies diverse observations about Ca(2+) signaling in the heart, and challenges the long-held view that voltage-gated channels open and close independently. PMID:25714924

  3. Estradiol activates epithelial sodium channels in rat alveolar cells through the G protein-coupled estrogen receptor.

    PubMed

    Greenlee, Megan M; Mitzelfelt, Jeremiah D; Yu, Ling; Yue, Qiang; Duke, Billie Jeanne; Harrell, Constance S; Neigh, Gretchen N; Eaton, Douglas C

    2013-12-01

    Female sex predisposes individuals to poorer outcomes during respiratory disorders like cystic fibrosis and influenza-associated pneumonia. A common link between these disorders is dysregulation of alveolar fluid clearance via disruption of epithelial sodium channel (ENaC) activity. Recent evidence suggests that female sex hormones directly regulate expression and activity of alveolar ENaC. In our study, we identified the mechanism by which estradiol (E2) or progesterone (P4) independently regulates alveolar ENaC. Using cell-attached patch clamp, we measured ENaC single-channel activity in a rat alveolar cell line (L2) in response to overnight exposure to either E2 or P4. In contrast to P4, E2 increased ENaC channel activity (NPo) through an increase in channel open probability (Po) and an increased number of patches with observable channel activity. Apical plasma membrane abundance of the ENaC α-subunit (αENaC) more than doubled in response to E2 as determined by cell surface biotinylation. αENaC membrane abundance was approximately threefold greater in lungs from female rats in proestrus, when serum E2 is greatest, compared with diestrus, when it is lowest. Our results also revealed a significant role for the G protein-coupled estrogen receptor (Gper) to mediate E2's effects on ENaC. Overall, our results demonstrate that E2 signaling through Gper selectively activates alveolar ENaC through an effect on channel gating and channel density, the latter via greater trafficking of channels to the plasma membrane. The results presented herein implicate E2-mediated regulation of alveolar sodium channels in the sex differences observed in the pathogenesis of several pulmonary diseases. PMID:24097558

  4. Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: Neon

    NASA Technical Reports Server (NTRS)

    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).

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

    SciTech Connect

    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.

  6. [Plasma temperature calculation and coupling mechanism analysis of laser-double wire hybrid welding].

    PubMed

    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. PMID:23841392

  7. Calculated coupling of electron and proton transfer in the photosynthetic reaction center of Rhodopseudomonas viridis.

    PubMed Central

    Lancaster, C R; Michel, H; Honig, B; Gunner, M R

    1996-01-01

    Based on new Rhodopseudomonas (Rp.) viridis reaction center (RC) coordinates with a reliable structure of the secondary acceptor quinone (QB) site, a continuum dielectric model and finite difference technique have been used to identify clusters of electrostatically interacting ionizable residues. Twenty-three residues within a distance of 25 A from QB (QB cluster) have been shown to be strongly electrostatically coupled to QB, either directly or indirectly. An analogous cluster of 24 residues is found to interact with QA (QA cluster). Both clusters extend to the cytoplasmic surface in at least two directions. However, the QB cluster differs from the QA cluster in that it has a surplus of acidic residues, more strong electrostatic interactions, is less solvated, and experiences a strong positive electrostatic field arising from the polypeptide backbone. Consequently, upon reduction of QA or QB, it is the QB cluster, and not the QA cluster, which is responsible for substoichiometric proton uptake at neutral pH. The bulk of the changes in the QB cluster are calculated to be due to the protonation of a tightly coupled cluster of the three Glu residues (L212, H177, and M234) within the QB cluster. If the lifetime of the doubly reduced state QB2- is long enough, Asp M43 and Ser L223 are predicted to also become protonated. The calculated complex titration behavior of the strongly interacting residues of the QB cluster and the resulting electrostatic response to electron transfer may be a common feature in proton-transferring membrane protein complexes. Images FIGURE 2 p2482-a FIGURE 6 FIGURE 8 FIGURE 10 PMID:8744288

  8. Calculated coupling of electron and proton transfer in the photosynthetic reaction center of Rhodopseudomonas viridis.

    PubMed

    Lancaster, C R; Michel, H; Honig, B; Gunner, M R

    1996-06-01

    Based on new Rhodopseudomonas (Rp.) viridis reaction center (RC) coordinates with a reliable structure of the secondary acceptor quinone (QB) site, a continuum dielectric model and finite difference technique have been used to identify clusters of electrostatically interacting ionizable residues. Twenty-three residues within a distance of 25 A from QB (QB cluster) have been shown to be strongly electrostatically coupled to QB, either directly or indirectly. An analogous cluster of 24 residues is found to interact with QA (QA cluster). Both clusters extend to the cytoplasmic surface in at least two directions. However, the QB cluster differs from the QA cluster in that it has a surplus of acidic residues, more strong electrostatic interactions, is less solvated, and experiences a strong positive electrostatic field arising from the polypeptide backbone. Consequently, upon reduction of QA or QB, it is the QB cluster, and not the QA cluster, which is responsible for substoichiometric proton uptake at neutral pH. The bulk of the changes in the QB cluster are calculated to be due to the protonation of a tightly coupled cluster of the three Glu residues (L212, H177, and M234) within the QB cluster. If the lifetime of the doubly reduced state QB2- is long enough, Asp M43 and Ser L223 are predicted to also become protonated. The calculated complex titration behavior of the strongly interacting residues of the QB cluster and the resulting electrostatic response to electron transfer may be a common feature in proton-transferring membrane protein complexes. PMID:8744288

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

    SciTech Connect

    Costa, Romarly F. da; Oliveira, Eliane M. de; Lima, Marco A. P.; Bettega, Márcio H. F.; Varella, Márcio T. do N.; Jones, Darryl B.; Brunger, Michael J.; Blanco, Francisco; Colmenares, Rafael; 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)].

  10. Coupled channels description of single and mutual excitation in the scattering of 7Li from 12C and 24, 26Mg

    NASA Astrophysics Data System (ADS)

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

    1982-09-01

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

  11. T-type channels-secretion coupling: evidence for a fast low-threshold exocytosis.

    PubMed

    Carbone, E; Marcantoni, A; Giancippoli, A; Guido, D; Carabelli, V

    2006-12-01

    T-type channels are transient low-voltage-activated (LVA) Ca(2+) channels that control Ca(2+) entry in excitable cells during small depolarizations around resting potential. Studies in the past 20 years focused on the biophysical, physiological, and molecular characterization of T-type channels in most tissues. This led to a well-defined picture of the functional role of LVA channels in controlling low-threshold spikes, oscillatory cell activity, muscle contraction, hormone release, cell growth and differentiation. So far, little attention has been devoted to the role of T-type channels in transmitter release, which mainly involves channel types belonging to the high-voltage-activated (HVA) Ca(2+) channel family. However, evidence is accumulating in favor of a unique participation of T-type channels in fast transmitter release. Clear data are now reported in reciprocal synapses of the retina and olfactory bulb, synaptic contacts between primary afferent and second order nociceptive neurons, rhythmic inhibitory interneurons of invertebrates and clonal cell lines transfected with recombinant alpha(1) channel subunits. T-type channels also regulate the large dense-core vesicle release of neuroendocrine cells where Ca(2+) dependence, rate of vesicle release, and size of readily releasable pool appear comparable to those associated to HVA channels. This suggests that when sufficiently expressed and properly located near the release zones, T-type channels can trigger fast low-threshold secretion. In this study, we will review the main findings that assign a specific task to T-type channels in fast exocytosis, discussing their possible involvement in the control of the Ca(2+)-dependent processes regulating exocytosis like vesicle depletion and vesicle recycling. PMID:16758226

  12. Measurement of mode coupling distribution along a few-mode fiber using a synchronous multi-channel OTDR.

    PubMed

    Nakazawa, Masataka; Yoshida, Masato; Hirooka, Toshihiko

    2014-12-15

    We describe the nondestructive measurement of mode coupling along a few-mode fiber using a synchronous multi-channel optical time-domain reflectometer (OTDR). By installing a few-mode fiber (FMF) coupler made with a phase mask method, we excite the LP01 mode in an FMF under the test as an input mode, and then we detect backward Rayleigh scattered LP11a or LP11b modes, which were generated as a result of the mode coupling through the coupler. The mode coupling distribution between the LP01 and LP11a,b modes along the test FMF was successfully measured with a 10-m spatial resolution by obtaining the ratio between the backscattered LP01 mode and LP11a or LP11b. The value of the mode coupling obtained with the present method agreed well with that obtained with the conventional transmission method. PMID:25607078

  13. The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations.

    PubMed

    Teodoro, Tiago Quevedo; Haiduke, Roberto Luiz Andrade; Dammalapati, Umakanth; Knoop, Steven; Visscher, Lucas

    2015-08-28

    The potential energy curve for the ground-state of radium dimer (Ra2) is provided by means of atomic and molecular relativistic coupled cluster calculations. The short-range part of this curve is defined by an equilibrium bond length of 5.324 Å, a dissociation energy of 897 cm(-1), and a harmonic vibrational frequency of 20.5 cm(-1). The asymptotic behavior at large interatomic distances is characterized by the van der Waals coefficients C6 = 5.090 × 10(3), C8 = 6.978 × 10(5), and C10 = 8.786 × 10(7) atomic units. The two regions are matched in an analytical potential to provide a convenient representation for use in further calculations, for instance, to model cold collisions between radium atoms. This might become relevant in future experiments on ultracold, optically trapped, radioactive radium atoms that are used to search for a permanent electric dipole moment. PMID:26328843

  14. Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Methods

    NASA Astrophysics Data System (ADS)

    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.

  15. Adjustment of Born-Oppenheimer electronic wave functions to simplify close coupling calculations.

    PubMed

    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. PMID:23345171

  16. Using APART for wall visibility calculations in the calibration channel of wide field planetary camera II

    NASA Technical Reports Server (NTRS)

    Scholl, James W.; Scholl, Marija S.

    1993-01-01

    The cone visibility from the CCD detector array plane in the calibration channel of wide field planetary camera II (WFPC II) is analyzed, using APART, for three representative wavelengths as characterized by indices of refraction. The light pipe walls are visible from the corners of the equivalent CCD detector array when imaging with the smallest index of refraction, n = 1.375. Painting the inside of the light pipe walls will result in a decrease in their visibility.

  17. TOPICAL REVIEW: Recent advances in jointed quantum mechanics and molecular mechanics calculations of biological macromolecules: schemes and applications coupled to ab initio calculations

    NASA Astrophysics Data System (ADS)

    Hagiwara, Yohsuke; Tateno, Masaru

    2010-10-01

    We review the recent research on the functional mechanisms of biological macromolecules using theoretical methodologies coupled to ab initio quantum mechanical (QM) treatments of reaction centers in proteins and nucleic acids. Since in most cases such biological molecules are large, the computational costs of performing ab initio calculations for the entire structures are prohibitive. Instead, simulations that are jointed with molecular mechanics (MM) calculations are crucial to evaluate the long-range electrostatic interactions, which significantly affect the electronic structures of biological macromolecules. Thus, we focus our attention on the methodologies/schemes and applications of jointed QM/MM calculations, and discuss the critical issues to be elucidated in biological macromolecular systems.

  18. Chip-type asymmetrical flow field-flow fractionation channel coupled with mass spectrometry for top-down protein identification.

    PubMed

    Kim, Ki Hun; Moon, Myeong Hee

    2011-11-15

    A chip-type design asymmetrical flow field-flow fractionation (AF4) channel has been developed for high-speed separation of proteins and top-down proteomic analysis using online coupled electrospray ionization mass spectrometry (ESI-MS). The new miniaturized AF4 channel was assembled by stacking multilayer thin stainless steel (SS, 1.5 mm each) plates embedded with an SS frit in such a way that the total thickness of the channel assembly was about 6 mm. The efficiency of the miniaturized AF4 channel at different channel lengths was examined with the separation of protein standards by adjusting flow rates in which an identical effective channel flow rate or an identical void time can be maintained at different channels. Detection limit, overloading effect, reproducibility, and influence of channel membrane materials on separation efficiency were investigated. Desalting and purification of proteins achieved during the AF4 operation by the action of an exiting crossflow and the use of aqueous mass-spectrometry-compatible (MS-compatible) buffer were advantageous for online coupling of the chip-type AF4 with ESI-MS. The direct coupling of AF4 and ESI-MS capabilities was demonstrated for the high-speed separation and identification of carbonic anhydrase (29 kDa) and transferrin (78 kDa) by full scan MS and for the first top-down identification of proteins with AF4-ESI-MS-MS using collision-induced fragmentation (CID). The presence of intact dimers (156 kDa) of transferrin was confirmed by AF4-ESI-MS via size separation of the dimers from monomers, followed by multiply charged ion spectral analysis of the dimers and molecular mass determinations. It was also found from these experiments that AF4-ESI-MS analysis of transferrin exhibited an increased signal-to-noise ratio compared to that of direct ESI-MS analysis due to online purification of the protein sample and size separation of dimers with AF4. PMID:21981549

  19. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations

    NASA Astrophysics Data System (ADS)

    Teale, Andrew M.; Lutnæs, Ola B.; Helgaker, Trygve; Tozer, David J.; Gauss, Jürgen

    2013-01-01

    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)], 10.1063/1.3242081, 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.

  20. Channel

    NASA Technical Reports Server (NTRS)

    2006-01-01

    [figure removed for brevity, see original site] Context image for PIA03693 Channel

    This channel is located south of Iani Chaos.

    Image information: VIS instrument. Latitude -10.9N, Longitude 345.5E. 17 meter/pixel resolution.

    Note: this THEMIS visual image has not been radiometrically nor geometrically calibrated for this preliminary release. An empirical correction has been performed to remove instrumental effects. A linear shift has been applied in the cross-track and down-track direction to approximate spacecraft and planetary motion. Fully calibrated and geometrically projected images will be released through the Planetary Data System in accordance with Project policies at a later time.

    NASA's Jet Propulsion Laboratory manages the 2001 Mars Odyssey mission for NASA's Office of Space Science, Washington, D.C. The Thermal Emission Imaging System (THEMIS) was developed by Arizona State University, Tempe, in collaboration with Raytheon Santa Barbara Remote Sensing. The THEMIS investigation is led by Dr. Philip Christensen at Arizona State University. Lockheed Martin Astronautics, Denver, is the prime contractor for the Odyssey project, and developed and built the orbiter. Mission operations are conducted jointly from Lockheed Martin and from JPL, a division of the California Institute of Technology in Pasadena.

  1. Extensive calculations on 12 Λ-S and 27 Ω states of PCl+ cation including spin-orbit coupling.

    PubMed

    Niu, Xianghong; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2014-01-24

    The potential energy curves (PECs) of 27 Ω states generated from the 12 Λ-S states (X(2)Π, A(2)Π, 1(4)Π, 2(4)Π, 1(2)Σ(-), 2(2)Σ(-), 1(4)Σ(-), 2(4)Σ(-), 1(2)Σ(+), 1(4)Σ(+), 1(2)Δ and 1(4)Δ) of PCl(+) cation are studied for the first time for internuclear separations from about 0.10 to 1.10nm 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 2(4)Π is found to be the repulsive one. The 1(4)Σ(+), 1(2)Δ and 1(4)Δ are found to be the inverted ones. And the 1(2)Δ 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 X(2)Π Λ-S state is calculated to be 346.11 cm(-1), close to the estimated measurements of 370 cm(-1). It

  2. Evaluation of a 512-Channel Faraday-Strip Array Detector Coupled to an Inductively Coupled Plasma Mattauch-Herzog Mass Spectrograph

    SciTech Connect

    Schilling, G. D.; Ray, Steven J.; Rubinshtein, Arnon A.; Felton, Jermey; Sperline, Roger P.; Denton, Bonner M.; Barinaga, Charles J.; Koppenaal, David W.; Hieftje, Gary M.

    2009-07-01

    A 512-channel Faraday-strip array detector has been developed and fitted to a Mattauch-Herzog geometry mass spectrograph for the simultaneous acquisition of multiple mass-to-charge values. Several advantages are realized by using simultaneous detection methods, including higher duty cycles, removal of correlated noise, and multianalyte transient analyses independent of spectral skew. The new 512-channel version offers narrower, more closely spaced pixels, providing improved spectral peak sampling and resolution. In addition, the electronics in the amplification stage of the new detector array incorporate a sample-and-hold feature that enables truly simultaneous interrogation of all 512 channels. While sensitivity and linear dynamic range remain impressive for this Faraday-based detector system, limits of detection and isotope ratio data have suffered slightly from leaky p-n junctions produced during the manufacture of the semiconductor-based amplification and readout stages. This paper describes the new 512-channel detector array, the current dominant noise sources, and the figures of merit for the device as pertaining to inductively coupled plasma ionization.

  3. Free energy calculation of water addition coupled to reduction of aqueous RuO4-

    NASA Astrophysics Data System (ADS)

    Tateyama, Yoshitaka; Blumberger, Jochen; Ohno, Takahisa; Sprik, Michiel

    2007-05-01

    Free energy calculations were carried out for water addition coupled reduction of aqueous ruthenate, RuO4-+H2O +e-→[RuO3(OH)2]2-, using Car-Parrinello molecular dynamics simulations. The full reaction is divided into the reduction of the tetrahedral monoanion, RuO4-+e-→RuO42-, followed by water addition, RuO42-+H2O →[RuO3(OH)2]2-. The free energy of reduction is computed from the fluctuations of the vertical energy gap using the MnO4-+e -→MnO42- reaction as reference. The free energy for water addition is estimated using constrained molecular dynamics methods. While the description of this complex reaction, in principle, involves multiple reaction coordinates, we found that reversible transformation of the reactant into the product can be achieved by control of a single reaction coordinate consisting of a suitable linear combination of atomic distances. The free energy difference of the full reaction is computed to be -0.62eV relative to the normal hydrogen electrode. This is in good agreement with the experimental value of -0.59eV, lending further support to the hypothesis that, contrary to the ruthenate monoanion, the dianion is not tetrahedral but forms a trigonal-bipyramidal dihydroxo complex in aqueous solution. We construct an approximate two-dimensional free energy surface using the coupling parameter for reduction and the mechanical constraint for water addition as variables. Analyzing this surface we find that in the most favorable reaction pathway the reduction reaction precedes water addition. The latter takes place via the protonated complex [RuO3(OH)]- and subsequent transport of the created hydroxide ion to the fifth coordination site of Ru.

  4. Graded Ca2+/calmodulin-dependent coupling of voltage-gated CaV1.2 channels

    PubMed Central

    Dixon, Rose E; Moreno, Claudia M; Yuan, Can; Opitz-Araya, Ximena; Binder, Marc D; Navedo, Manuel F; Santana, Luis F

    2015-01-01

    In the heart, reliable activation of Ca2+ release from the sarcoplasmic reticulum during the plateau of the ventricular action potential requires synchronous opening of multiple CaV1.2 channels. Yet the mechanisms that coordinate this simultaneous opening during every heartbeat are unclear. Here, we demonstrate that CaV1.2 channels form clusters that undergo dynamic, reciprocal, allosteric interactions. This ‘functional coupling’ facilitates Ca2+ influx by increasing activation of adjoined channels and occurs through C-terminal-to-C-terminal interactions. These interactions are initiated by binding of incoming Ca2+ to calmodulin (CaM) and proceed through Ca2+/CaM binding to the CaV1.2 pre-IQ domain. Coupling fades as [Ca2+]i decreases, but persists longer than the current that evoked it, providing evidence for ‘molecular memory’. Our findings suggest a model for CaV1.2 channel gating and Ca2+-influx amplification that unifies diverse observations about Ca2+ signaling in the heart, and challenges the long-held view that voltage-gated channels open and close independently. DOI: http://dx.doi.org/10.7554/eLife.05608.001 PMID:25714924

  5. Use of Label-free Optical Biosensors to Detect Modulation of Potassium Channels by G-protein Coupled Receptors

    PubMed Central

    Fleming, Matthew R.; Shamah, Steven M.; Kaczmarek, Leonard K.

    2014-01-01

    Ion channels control the electrical properties of neurons and other excitable cell types by selectively allowing ions to flow through the plasma membrane1. To regulate neuronal excitability, the biophysical properties of ion channels are modified by signaling proteins and molecules, which often bind to the channels themselves to form a heteromeric channel complex2,3. Traditional assays examining the interaction between channels and regulatory proteins require exogenous labels that can potentially alter the protein's behavior and decrease the physiological relevance of the target, while providing little information on the time course of interactions in living cells. Optical biosensors, such as the X-BODY Biosciences BIND Scanner system, use a novel label-free technology, resonance wavelength grating (RWG) optical biosensors, to detect changes in resonant reflected light near the biosensor. This assay allows the detection of the relative change in mass within the bottom portion of living cells adherent to the biosensor surface resulting from ligand induced changes in cell adhesion and spreading, toxicity, proliferation, and changes in protein-protein interactions near the plasma membrane. RWG optical biosensors have been used to detect changes in mass near the plasma membrane of cells following activation of G protein-coupled receptors (GPCRs), receptor tyrosine kinases, and other cell surface receptors. Ligand-induced changes in ion channel-protein interactions can also be studied using this assay. In this paper, we will describe the experimental procedure used to detect the modulation of Slack-B sodium-activated potassium (KNa) channels by GPCRs. PMID:24562095

  6. Transport of logs coupled to channel morphodynamics in a laboratory experiment

    NASA Astrophysics Data System (ADS)

    Tal, M.; Metivier, F.; Piégay, H.; Limare, A.

    2009-12-01

    Wood introduced to a river obstructs the flow and alters the channel hydraulics, exerting a first-order control on channel morphology across a wide range of scales, from channel roughness and surface grain size to the creation of in-channel features, channel patterns, and the formation of floodplains and valley bottom landforms. Much of our understanding of the behavior of wood in rivers is based on studies in relatively pristine systems which are characterized by riparian forests with trees that are very large compared to the size of individual channels. In such systems a single tree introduced into the channel can remain there for several decades and have significant effects on the local geomorphology. The most important impact of historical river and riparian forest management has been a reduction in the quantity and size of wood input, leading to decreased wood storage and increased mobility. Wood in a river increases the risk of flooding and is an obstacle for navigation. As such, river management laws in populated areas typically mandate wholesale removal of woody debris. However, wood has been shown to provide important ecological benefits by increasing the complexity of channel morphology necessary to support a diverse aquatic ecosystem. In order to inform management practices that balance societal needs, public safety, and the ecological health of river systems, it is necessary to characterize how wood is transferred through a system. We are using a physical model to quantify the spatial and temporal dynamics of woody debris storage and transfer through a reach and relating transport dynamics to channel morphodynamics. We use a Moiré contouring method to measure bed topography and flow depth and perform particle tracking on individual logs.

  7. Isoform-selective physical coupling of TRPC3 channels to IP3 receptors in smooth muscle cells regulates arterial contractility

    PubMed Central

    Adebiyi, Adebowale; Zhao, Guiling; Narayanan, Damodaran; Thomas, Candice M.; Bannister, John P.; Jaggar, Jonathan H.

    2010-01-01

    Rationale Inositol 1,4,5-trisphosphate (IP3)-induced vasoconstriction can occur independently of intracellular Ca2+ release and via IP3 receptor (IP3R) and canonical transient receptor potential (TRPC) channel activation, but functional signaling mechanisms mediating this effect are unclear. Objectives Study mechanisms by which IP3Rs stimulate TRPC channels in myocytes of resistance-size cerebral arteries. Methods and Results Immunofluorescence resonance energy transfer (immuno-FRET) microscopy using isoform-selective antibodies indicated that endogenous type 1 IP3Rs (IP3R1) are in close spatial proximity to TRPC3, but distant from TRPC6 or TRPM4 channels in arterial myocytes. Endothelin-1 (ET-1), a phospholipase C-coupled receptor agonist, elevated immuno-FRET between IP3R1 and TRPC3, but not between IP3R1 and TRPC6 or TRPM4. TRPC3, but not TRPC6, co-immunoprecipitated with IP3R1. TRPC3 and TRPC6 antibodies selectively inhibited recombinant channels, but only the TRPC3 antibody blocked IP3-induced non-selective cation current (ICat) in myocytes. TRPC3 knockdown attenuated immuno-FRET between IP3R1 and TRPC3, IP3-induced ICat activation, and ET-1 and IP3-induced vasoconstriction, whereas TRPC6 channel knockdown had no effect. ET-1 did not alter total or plasma membrane-localized TRPC3, as determined using surface biotinylation. RT-PCR demonstrated that C-terminal calmodulin and IP3R binding (CIRB) domains are present in myocyte TRPC3 and TRPC6 channels. A peptide corresponding to the IP3R N-terminal region that can interact with TRPC channels activated ICat. A TRPC3 CIRB domain peptide attenuated IP3- and ET-1-induced ICat activation and vasoconstriction. Conclusions IP3 stimulates direct coupling between IP3R1 and membrane-resident TRPC3 channels in arterial myocytes, leading to ICat activation and vasoconstriction. Close spatial proximity between IP3R1 and TRPC3 establishes this isoform-selective functional interaction. PMID:20378853

  8. Research on Structural Safety of the Stratospheric Airship Based on Multi-Physics Coupling Calculation

    NASA Astrophysics Data System (ADS)

    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.

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

    SciTech Connect

    Grell, Gilbert; Bokarev, Sergey I. Kühn, Oliver; Winter, Bernd; Seidel, Robert; Aziz, Emad F.; Aziz, Saadullah G.

    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.

  10. Transonic Shock Oscillations and Wing Flutter Calculated with an Interactive Boundary Layer Coupling Method

    NASA Technical Reports Server (NTRS)

    Edwards, John W.

    1996-01-01

    A viscous-inviscid interactive coupling method is used for the computation of unsteady transonic flows involving separation and reattachment. A lag-entrainment integral boundary layer method is used with the transonic small disturbance potential equation in the CAP-TSDV (Computational Aeroelasticity Program - Transonic Small Disturbance) code. Efficient and robust computations of steady and unsteady separated flows, including steady separation bubbles and self-excited shock-induced oscillations are presented. The buffet onset boundary for the NACA 0012 airfoil is accurately predicted and shown computationally to be a Hopf bifurcation. Shock-induced oscillations are also presented for the 18 percent circular arc airfoil. The oscillation onset boundaries and frequencies are accurately predicted, as is the experimentally observed hysteresis of the oscillations with Mach number. This latter stability boundary is identified as a jump phenomenon. Transonic wing flutter boundaries are also shown for a thin swept wing and for a typical business jet wing, illustrating viscous effects on flutter and the effect of separation onset on the wing response at flutter. Calculations for both wings show limit cycle oscillations at transonic speeds in the vicinity of minimum flutter speed indices.

  11. Effects of Inter-Particle Collisions and Two-Way Coupling on Particle Deposition Velocity in a Turbulent Channel Flow

    NASA Astrophysics Data System (ADS)

    Nasr, Hojjat; Ahmadi, Goodarz; McLaughlin, John

    2010-11-01

    This study was concerned with the effect of particle-particle collisions and two-way coupling on the particle deposition velocity in a turbulent channel flow. The time history of the instantaneous turbulent velocity vector was generated by the two-way coupled direct numerical simulation (DNS) of the Navier-Stokes equation via a pseudospectral method. The particle equation of motion included the Stokes drag, the Saffman lift, and the gravitational forces. The effect of particles on the flow was included in the analysis via a feedback force that acted on the fluid on the computational grid points. Several simulations for different particle relaxation times and particle mass loading were performed, and the effects of the inter-particle collisions and two-way coupling on the particle deposition velocity, fluid and particle fluctuating velocities, particle normal mean velocity, and particle concentration were determined. It was found that when particle-particle collisions were included in the computation, the particle deposition velocity increased. When the particle collision was neglected but the particle-fluid two-way coupling was accounted for, the particle deposition velocity decreased slightly. For the four-way coupling case, when both inter-particle collisions and two-way coupling effects were taken into account, the particle deposition velocity increased. Comparisons of the present simulation results with the available experimental data and earlier numerical results are also presented.

  12. Rotational excitation of symmetric top molecules by collisions with atoms: Close coupling, coupled states, and effective potential calculations for NH3-He

    NASA Technical Reports Server (NTRS)

    Green, S.

    1976-01-01

    The formalism for describing rotational excitation in collisions between symmetric top rigid rotors and spherical atoms is presented both within the accurate quantum close coupling framework and also the coupled states approximation of McGuire and Kouri and the effective potential approximation of Rabitz. Calculations are reported for thermal energy NH3-He collisions, treating NH3 as a rigid rotor and employing a uniform electron gas (Gordon-Kim) approximation for the intermolecular potential. Coupled states are found to be in nearly quantitative agreement with close coupling results while the effective potential method is found to be at least qualitatively correct. Modifications necessary to treat the inversion motion in NH3 are discussed.

  13. Complex image method for RF antenna-plasma inductive coupling calculation in planar geometry. Part I: basic concepts

    NASA Astrophysics Data System (ADS)

    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.

  14. Broken symmetry approach to density functional calculation of magnetic anisotropy or zero field splittings for multinuclear complexes with antiferromagnetic coupling.

    PubMed

    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. PMID:19708660

  15. ATP-sensitive K(+) channels (Kir6.1/SUR1) regulate gap junctional coupling in cochlear-supporting cells.

    PubMed

    Blödow, Alexander; Begandt, Daniela; Bader, Almke; Becker, Annegret; Burghard, Alice; Kühne, Daniela; Kral, Andrej; Ngezahayo, Anaclet

    2016-07-01

    Using the double whole-cell patch-clamp technique, we found that the absence of intracellular ATP led to gap junction uncoupling in cochlear-supporting Hensen cells. The uncoupling was observed as a progressive reduction of the gap junctional electrical conductance from a starting value of approximately 40 nS to less than 0.04 nS within 10-20 min. The conductance rundown was partly avoided by at least 3 mM ATP and completely suppressed by 5 mM ATP or 5'-adenylyl-imidodiphosphate (AMP-PNP), the non-hydrolysable ATP analog, in the pipette filling solution, suggesting that ATP was needed as ligand and not as a hydrolysable energy supplier or substrate for enzymatic reactions. The effect of intracellular ATP was mimicked by the external application of barium, a nonselective blocker of inwardly rectifying K(+) (Kir) channels, and glibenclamide, an inhibitor of the ATP-sensitive Kir channels (KATP). Moreover a Ba(2+)-sensitive whole-cell inward current was observed in absence of internal ATP. We propose that the internal ATP kept the KATP channels in a closed state, thereby maintaining the gap junction coupling of Hensen cells. The immunostaining of guinea pig cochlear tissue revealed for the first time the expression of the KATP channel subunits Kir6.1 and SUR1 in Hensen cells and supported the proposed hypothesis. The results suggest that KATP channels, as regulator of the gap junction coupling in Hensen cells, could be the physiological link between the metabolic state of the supporting cells and K(+) recycling in the organ of Corti. PMID:27030354

  16. Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Methods

    NASA Astrophysics Data System (ADS)

    Li, Wei; Piecuch, Piotr; Gour, Jeffrey R.

    2009-03-01

    This article discusses our recent effort toward the extension of the linear scaling local correlation approach, termed 'cluster-in-molecule' and abbreviated as CIM [S. Li, J. Ma, and Y. Jiang, J. Comput. Chem. 23, 237 (2002); S. Li, J. Shen, W. Li, and Y. Jiang, J. Chem. Phys. 125, 074109 (2006)], to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with singles, doubles, and non-iterative triples, including the standard CCSD(T) approach and the completely renormalized CR-CC(2,3) scheme [P. Piecuch and M. Włoch, J. Chem. Phys. 123, 224105 (2005); P. Piecuch, M. Włoch, J. R. Gour, and A. Kinal, Chem. Phys. Lett. 418, 467 (2006)]. As in the earlier CIM work that dealt with the second-order many-body perturbation theory and CC doubles approach, the main idea of the 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) methods pursued in this work are characterized by high computational efficiency in both the CIM and CC parts, enabling calculations for much larger systems than previously possible. This is achieved by combining the natural linear scaling and embarrassing parallelism of the CIM ansatz with the vectorized CC codes that rely on recursively generated intermediates and fast matrix multiplication routines. 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 linear scaling of the computer costs with the system size and savings in the computer effort by orders of magnitude. By examining the dissociation of dodecane into C

  17. Mechanism for Selectivity-inactivation Coupling in KcsA Potassium Channels

    SciTech Connect

    W Cheng; J McCoy; A Thompson; C Nichols; C Nimigean

    2011-12-31

    Structures of the prokaryotic K{sup +} channel, KcsA, highlight the role of the selectivity filter carbonyls from the GYG signature sequence in determining a highly selective pore, but channels displaying this sequence vary widely in their cation selectivity. Furthermore, variable selectivity can be found within the same channel during a process called C-type inactivation. We investigated the mechanism for changes in selectivity associated with inactivation in a model K{sup +} channel, KcsA. We found that E71A, a noninactivating KcsA mutant in which a hydrogen-bond behind the selectivity filter is disrupted, also displays decreased K{sup +} selectivity. In E71A channels, Na{sup +} permeates at higher rates as seen with {sup 86}Rb{sup +} and {sup 22}Na{sup +} flux measurements and analysis of intracellular Na{sup +} block. Crystal structures of E71A reveal that the selectivity filter no longer assumes the 'collapsed,' presumed inactivated, conformation in low K{sup +}, but a 'flipped' conformation, that is also observed in high K{sup +}, high Na{sup +}, and even Na{sup +} only conditions. The data reveal the importance of the E71-D80 interaction in both favoring inactivation and maintaining high K{sup +} selectivity. We propose a molecular mechanism by which inactivation and K{sup +} selectivity are linked, a mechanism that may also be at work in other channels containing the canonical GYG signature sequence.

  18. Characterization of heteromultimeric G protein-coupled inwardly rectifying potassium channels of the tunicate tadpole with a unique pore property.

    PubMed

    Murata, Y; Okado, H; Kubo, Y

    2001-05-25

    Two cDNAs that encode the G protein-coupled inwardly rectifying K(+) channel (GIRK, Kir3) of tunicate tadpoles (tunicate G protein-coupled inwardly rectifying K(+) channel-A and -B; TuGIRK-A and -B) have been isolated. The deduced amino acid sequences showed approximately 60% identity with the mammalian Kir3 family. Detected by whole mount in situ hybridization, both TuGIRK-A and -B were expressed similarly in the neural cells of the head and neck region from the tail bud stage to the young tadpole stage. By co-injecting cRNAs of TuGIRK-A and G protein beta(1)/gamma(2) subunits (Gbetagamma) in Xenopus oocytes, an inwardly rectifying K(+) current was expressed. In contrast, coinjection of TuGIRK-B with Gbetagamma did not express any current. When both TuGIRK-A and -B were coexpressed together with Gbetagamma, an inwardly rectifying K(+) current was also detected. The properties of this current clearly differed from those of TuGIRK-A current, since it displayed a characteristic decline of the macroscopic conductance at strongly hyperpolarized potentials. TuGIRK-A/B current also differed from TuGIRK-A current in terms of the lower sensitivity to the Ba(2+) block, the higher sensitivity to the Cs(+) block, and the smaller single channel conductance. Taken together, we concluded that TuGIRK-A and -B form functional heteromultimeric G protein-coupled inwardly rectifying K(+) channels in the neural cells of the tunicate tadpole. By introducing a mutation of Lys(161) to Thr in TuGIRK-B, TuGIRK-A/B channels acquired a higher sensitivity to the Ba(2+) block and a slightly lower sensitivity to the Cs(+) block, and the decrease in the macroscopic conductance at hyperpolarized potentials was no longer observed. Thus, the differences in the electrophysiological properties between TuGIRK-A and TuGIRK-A/B channels were shown to be, at least partly, due to the presence of Lys(161) at the external mouth of the pore of the TuGIRK-B subunit. PMID:11278535

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

    NASA Astrophysics Data System (ADS)

    Yuan, Dongliang; Xu, Peng; Xu, Tengfei

    2016-03-01

    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.

  20. Role of voltage-dependent calcium channels in stimulus–secretion coupling in rabbit carotid body chemoreceptor cells

    PubMed Central

    Rocher, Asunción; Geijo-Barrientos, Emilio; Cáceres, Ana Isabel; Rigual, Ricardo; González, Constancio; Almaraz, Laura

    2005-01-01

    We have defined Ca2+ channel subtypes expressed in rabbit carotid body (CB) chemoreceptor cells and their participation in the stimulus-evoked catecholamine (CA) release. Ca2+ currents (ICa) activated at –30 mV, peaked at +10 mV and were fully blocked by 200 μm Cd2+. L-type channels (sensitive to 2 μm nisoldipine) activated at –30 mV and carried 21 ± 2% of total ICa. Non-L-type channels activated at potentials positive to –10 mV and carried: N channels (sensitive to 1 μm ω-conotoxin-GVIA) 16 ± 1% of total ICa, P/Q channels (sensitive to 3 μm ω-conotoxin-MVIIC after nisoldipine plus GVIA) 23 ± 3% of total ICa and R channels (resistant to all blockers combined) 40 ± 3% of total ICa. CA release induced by hypoxia, hypercapnic acidosis, dinitrophenol (DNP) and high K+o in the intact CB was inhibited by 79–98% by 200 μm Cd2+. Hypoxia, hypercapnic acidosis and DNP, depolarized chemoreceptor cells and eventually generated repetitive action potential discharge. Nisoldipine plus MVIIC nearly abolished the release of CAs induced by hypoxia and hypercapnic acidosis and reduced by 74% that induced by DNP. All these secretory responses were insensitive to GVIA. 30 and 100 mm K+o brought resting membrane potential (Em) of chemoreceptor cells (–48.1 ± 1.2 mV) to –22.5 and +7.2 mV, respectively. Thirty millimolar K+o-evoked release was abolished by nisoldipine but that induced by 100 mm K+o was mediated by activation of L, N, and P/Q channels. Data show that tested stimuli depolarize rabbit CB chemoreceptor cells and elicit CA release through Ca2+ entry via voltage-activated channels. Only L and P/Q channels are tightly coupled to the secretion of CA. PMID:15528240

  1. Hydrodynamic Coupling in Microbially Mediated Fracture Mineralization: Formation of Self-Organized Groundwater Flow Channels

    NASA Astrophysics Data System (ADS)

    Lunn, R. J.; El Mountassir, G.; MacLachlan, E.; Moir, H.

    2013-12-01

    Evidence of fossilized microorganisms embedded within mineral veins and mineral-filled fractures has been observed in a wide range of geological environments. Microorganisms can act as sites for mineral nucleation and also contribute to mineral precipitation by inducing local geochemical changes. In this study, we explore fundamental controls on microbially induced mineralization in rock fractures. Specifically, we systematically investigate the influence of hydrodynamics (velocity, flow rate, aperture) on microbially mediated calcite precipitation. We use a case study of microbially induced calcite precipitation as a model biomineralization system to investigate potential feedback mechanisms between the temporally varying patterns of mineral precipitation within a fracture and the resulting variations in the local velocity field. Fractures are represented as a series of precision-etched parallel channels between a pair of sealed Perspex plates. Multiple channels are designed to maintain a constant flow rate, whilst independently adjusting channel aperture and width to explore the effects of aperture and fluid velocity on biomineral precipitation. Our experimental results demonstrate that a feedback mechanism exists between the gradual reduction in fracture aperture due to precipitation, and its effect on the local fluid velocity. This feedback results in mineral fill distributions that focus flow into a small number of self-organizing channels that remain open, ultimately controlling the final aperture profile that governs flow within the fracture. This feedback mechanism exists because precipitation on the fracture walls (as opposed to in solution) requires the bacteria to be transported to the fracture surface. Bacteria settle out of a quiescent solution at a velocity that is dependent on individual floc size and density. This settling velocity competes with the bed shear velocity, inhibiting deposition via entrainment. As precipitation progresses, the flow

  2. Backscattering by nonspherical hydrometeors as calculated by the coupled-dipole method - An application in radar meteorology

    NASA Technical Reports Server (NTRS)

    Dungey, Clifton E.; Bohren, Craig F.

    1993-01-01

    The severest test of a theory of scattering by particles is how well it calculates scattering in the backward direction. The coupled-dipole method can be used for accurately calculating backscattering at 94 GHz by hexagonal ice crystals. Backscattering by columns is markedly different from that by plates, which indicates that it might be possible to infer size and shape distributions of ice crystals using recently developed millimeter wave radar.

  3. Screening determination of pharmaceutical pollutants in different water matrices using dual-channel capillary electrophoresis coupled with contactless conductivity detection.

    PubMed

    Le, Minh Duc; Duong, Hong Anh; Nguyen, Manh Huy; Sáiz, Jorge; Pham, Hung Viet; Mai, Thanh Duc

    2016-11-01

    In this study, the employment of purpose-made dual-channel compact capillary electrophoresis (CE) instrument with capacitively coupled contactless conductivity detection (C(4)D) as a simple and inexpensive solution for screening determination of various pharmaceutical pollutants frequently occurring in surface water and hospital wastewater in Hanoi, Vietnam is reported. Five negatively charged pharmaceutically active compounds, namely ibuprofen, diclofenac, bezafibrate, ketoprofen and mefenamic acid were determined using the first channel whereas three positively charged ones, namely diphenhydramine, metoprolol and atenolol were determined with the second channel of the CE-C(4)D instrument. Two different background electrolytes (BGEs) were used in these two CE channels independently. The best detection limits achieved were in the range of 0.2-0.8mg/L without sample pre-concentration. Enrichment factors up to 200 were obtainable with the inclusion of a solid phase extraction step. Good agreement between results obtained from CE-C(4)D and those with the standard confirmation method (HPLC-DAD) was achieved, with correlation coefficients higher than 0.98. PMID:27591645

  4. Channel representation in physically based models coupling groundwater and surface water: pitfalls and how to avoid them.

    PubMed

    Käser, Daniel; Graf, Tobias; Cochand, Fabien; McLaren, Rob; Therrien, René; Brunner, Philip

    2014-01-01

    Recent models that couple three-dimensional subsurface flow with two-dimensional overland flow are valuable tools for quantifying complex groundwater/stream interactions and for evaluating their influence on watershed processes. For the modeler who is used to defining streams as a boundary condition, the representation of channels in integrated models raises a number of conceptual and technical issues. These models are far more sensitive to channel topography than conventional groundwater models. On all spatial scales, both the topography of a channel and its connection with the floodplain are important. For example, the geometry of river banks influences bank storage and overbank flooding; the slope of the river is a primary control on the behavior of a catchment; and at the finer scale bedform characteristics affect hyporheic exchange. Accurate data on streambed topography, however, are seldom available, and the spatial resolution of digital elevation models is typically too coarse in river environments, resulting in unrealistic or undulating streambeds. Modelers therefore perform some kind of manual yet often cumbersome correction to the available topography. In this context, the paper identifies some common pitfalls, and provides guidance to overcome these. Both aspects of topographic representation and mesh discretization are addressed. Additionally, two tutorials are provided to illustrate: (1) the interpolation of channel cross-sectional data and (2) the refinement of a mesh along a stream in areas of high topographic variability. PMID:24417289

  5. A Novel Field-Circuit FEM Modeling and Channel Gain Estimation for Galvanic Coupling Real IBC Measurements

    PubMed Central

    Gao, Yue-Ming; Wu, Zhu-Mei; Pun, Sio-Hang; Mak, Peng-Un; Vai, Mang-I; Du, Min

    2016-01-01

    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. PMID:27049386

  6. A Novel Field-Circuit FEM Modeling and Channel Gain Estimation for Galvanic Coupling Real IBC Measurements.

    PubMed

    Gao, Yue-Ming; Wu, Zhu-Mei; Pun, Sio-Hang; Mak, Peng-Un; Vai, Mang-I; Du, Min

    2016-01-01

    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. PMID:27049386

  7. Accurate calculations on the 12 electronic states and 23 Ω states of the SiBr+ cation: potential energy curves, spectroscopic parameters and spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Shi, De-Heng; Liu, Qionglan; Yu, Wei; Sun, Jinfeng; Zhu, Zunlue

    2014-05-01

    The potential energy curves (PECs) of 23 Ω states generated from the 12 electronic states (X1 Σ +, 21 Σ +, 11 Σ -, 11 Π, 21 Π, 11 Δ, 13 Σ +, 23 Σ +, 13 Σ -, a3 Π, 23 Π and 13 Δ) are studied for the first time. All the states correlate to the first dissociation channel of the SiBr+ cation. Of these electronic states, the 23 Σ + is the repulsive one without the spin-orbit coupling, whereas it becomes the bound one with the spin-orbit coupling added. On the one hand, without the spin-orbit coupling, the 11 Π, 21 Π and 23 Π are the rather weakly bound states, and only the 11 Π state possesses the double well; on the other hand, with the spin-orbit coupling included, the a3 Π and 11 Π states possess the double well, and the 13 Σ + and 13 Σ - are the inverted states. The PECs are calculated by the CASSCF method, which is followed by the internally contracted MRCI approach with the Davidson modification. Scalar relativistic correction is calculated by the third-order Douglas-Kroll Hamiltonian approximation with a cc-pVTZ-DK basis set. Core-valence correlation correction is included with a cc-pCVTZ basis set. The spin-orbit coupling is accounted for by the state interaction method with the Breit-Pauli Hamiltonian using the all-electron aug-cc-pCVTZ basis set. All the PECs are extrapolated to the complete basis set limit. The variation with internuclear separation of the spin-orbit coupling constant is discussed in brief. The spectroscopic parameters are evaluated for the 11 bound electronic states and the 23 bound Ω states, and are compared with available measurements. Excellent agreement has been found between the present results and the experimental data. It demonstrates that the spectroscopic parameters reported here can be expected to be reliably predicted ones. The Franck-Condon factors and radiative lifetimes of the transitions from the a3 Π 0 + and a3 Π 1 states to the X1 Σ + 0+ state are calculated for several low vibrational levels, and

  8. Fourier transform method of calculating total cross sections using the time-dependent close-coupling theory

    NASA Astrophysics Data System (ADS)

    Colgan, J.; Pindzola, M. S.; Robicheaux, F.

    2002-07-01

    A formulation of the time-dependent close-coupling theory is described which allows efficient calculation of the total ionization cross section for many electron energies. The Fourier transform method is applied to the electron-impact ionization of Li2+ and excellent agreement is found with experiment and a distorted-wave method.

  9. Second-law analysis for buoyancy-driven hydromagnetic couple stress fluid flow through a porous channel

    NASA Astrophysics Data System (ADS)

    Kareem, Semiu O.; Adesanya, Samuel O.; Vincent, Uchechukwu E.

    2016-08-01

    This paper examines the combined effects of the buoyancy force and of the magnetic field on the entropy generation rate in the flow of a couple stress fluid through a porous vertical channel. The flow's dynamical equations were non-dimensionalised and solved via the application of the Adomian decomposition method (ADM). Variations of some thermo-physical parameters were conducted and discussed, with regard to the physics of the fluid. Our result shows that the entropy generation rate increases as the buoyancy increases in the fluid. In addition, the irreversibility in the flow system results mainly from the fluid's viscosity, ohmic heating, and the buoyancy.

  10. Quantum calculations on water in the KcsA channel cavity with permeant and non-permeant ions

    SciTech Connect

    Kariev, Alisher M.; Green, Michael E.

    2009-04-30

    Different ions in the pore of the KcsA channel behave differently, and we relate this to their solvation. We show that the selectivity is dependent, in part, on the solvation in the cavity (sometimes referred to as the vestibule, it is the region containing water molecules between the intracellular gate and the selectivity filter at the extracellular end of the pore). We have shown earlier that potassium is more dependent at the upper end of the cavity region on solvation by the threonines there, while sodium ion has more water molecules as ligands. In addition, sodium ion is placed asymmetrically, while potassium is nearly exactly symmetric with respect to the four-fold symmetry of the channel. We have now extended these calculations to rubidium and cesium ions, and find that rubidium solvation resembles that of potassium (and both are permeant ions), while cesium resembles sodium (and both are non-permeant), in terms of the geometry of up to eight hydrating, and four non-hydrating, water molecules. In each case, a maximum of 12 water molecules are relevant to the calculation. The placement of the water molecules in the two cases is essentially the same as found from the electron density in the X-ray structure of Zhou and MacKinnon. For Na+ and K+, we show that energy decreases from bulk to the cavity to the lowest position in the selectivity filter (accurate energy could not be calculated for the heavier ions). A separate calculation shows that fixing the Na+ ion at the position of the K+ minimum, followed by re-optimization produced a significantly modified system, not something that could be produced by thermal fluctuations. Moving the K+ into the Na+ position in the upper cavity led to a small increase in energy, ≈ 3 kBT, but was accompanied by large shifts in the positions of hydrating waters, which would create a major kinetic barrier. Therefore, thermal fluctuations could not invalidate the conclusions of the main calculations.

  11. Analyzing and Interpreting NMR Spin-Spin Coupling Constants Using Molecular Orbital Calculations

    ERIC Educational Resources Information Center

    Autschbach, Jochen; Le Guennic, Boris

    2007-01-01

    Molecular orbital plots are used to analyze and interpret NMR spin-spin coupling constants, also known as J coupling constants. Students have accepted the concept of contributions to molecular properties from individual orbitals without the requirement to provide explicit equations.

  12. Coupled Radon and Water Temperature Measurements to Characterize the Effects of Altered Stream Channel Planform

    NASA Astrophysics Data System (ADS)

    Amerson, B. E.; Poole, G. C.; O'Daniel, S. J.

    2013-12-01

    In summer 2011, a 2.6 km reach of Meacham Creek, Oregon, USA, was altered from a straight, steep wall-based channel to more a sinuous, low-gradient channel. Key objectives of this restoration project were to increase the rate and magnitude of hyporheic exchange. The overarching goal was to initiate increased buffering and lagging of water temperature in the subsurface to mitigate warm surface water temperature in Meacham Creek, an important spawning and rearing stream for depressed populations of Chinook salmon and summer steelhead. To evaluate progress toward project goals and objectives, stream temperature and groundwater temperature in 22 wells have been measured hourly at the restoration site since March 2011. In addition, the radioactive isotope 222Rn was measured in each well and in the surface water on two occasions. The relative residence time of down welling stream water measured in the wells can be determined by ranked amplitude depression and lagged phase of annual temperature signals in the wells relative to that of the open channel flow. Residence times predicted by annual temperature signal dynamics are corroborated by 222Rn concentrations in each well. The data collected to date provide a foundation for developing a groundwater thermal model to predict the effects of channel reconfiguration on ground-surface water exchange and associated temperature effects at the reach scale.

  13. Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods

    SciTech Connect

    Cheng, Lan

    2015-08-14

    Quantum-chemical computations of nuclear quadrupole-coupling parameters for 24 open-shell states of small molecules based on non-relativistic and spin-free exact two-component (SFX2C) relativistic equation-of-motion coupled-cluster (EOM-CC) as well as spin-orbital-based restricted open-shell Hartree-Fock coupled-cluster (ROHF-CC) methods are reported. Relativistic effects, the performance of the EOM-CC and ROHF-CC methods for treating electron correlation, as well as basis-set convergence have been carefully analyzed. Consideration of relativistic effects is necessary for accurate calculations on systems containing third-row (K-Kr) and heavier elements, as expected, and the SFX2C approach is shown to be a useful cost-effective option here. Further, it is demonstrated that the EOM-CC methods constitute flexible and accurate alternatives to the ROHF-CC methods in the calculations of nuclear quadrupole-coupling parameters for open-shell states.

  14. Day-night coupling by a localized flow channel visualized by polar cap patch propagation

    NASA Astrophysics Data System (ADS)

    Nishimura, T.; Lyons, L. R.; Zou, Y.; Wang, B.; Oksavik, K.; Moen, J. I.; Clausen, L.; Donovan, E.; Angelopoulos, V.; Shiokawa, K.; Ruohoniemi, J. M.; Nishitani, N.; McWilliams, K. A.; Lester, M.

    2014-12-01

    Although plasma convection in the polar cap is often thought of large-scale two-cell convection, recent radar observations have shown that dynamic meso-scale fast flows of the order of 100 km size are embedded within the large-scale convection. Those flow channels are colocated with polar cap airglow patches in many cases, and thus optical measurements can be used to track the origin of such flows, evolution in the polar cap, and their influence on nightside auroral activity. We present unique coordinated observations of the dayside auroral oval, polar cap, and nightside auroral oval by three All-Sky Imagers (ASIs), two SuperDARN radars, and DMSP. This dataset revealed that a dayside Poleward-Moving Auroral Form (PMAF) evolved into a polar cap airglow patch that propagated across the polar cap, and then nightside poleward boundary intensifications (PBIs). Radar observations detected fast anti-sunward flows associated with the PMAF, and the DMSP satellite, whose conjunction occurred within a few minutes after the PMAF initiation, measured enhanced Low-Latitude Boundary Layer (LLBL) precipitation and enhanced plasma density with a strong anti-sunward flow burst. The polar cap patch was spatially and temporally coincident with a localized anti-sunward flow channel. The propagation across the polar cap and the subsequent PBIs suggest that the flow channel originated from dayside reconnection and then reached the nightside open-closed boundary, triggering localized nightside reconnection and flow bursts within the plasma sheet. In addition, we have also statistically investigated the property of dayside and nightside polar cap flow channels using imagers, radars and low-altitude satellites. The flow channels are typically found to have a ~300 km width, propagate a few hundred km/s faster than background flows, and to occur during a By-dominant IMF with a weak southward component.

  15. Line Coupling Effects in the Isotropic Raman Spectra of N2: A Quantum Calculation at Room Temperature

    NASA Technical Reports Server (NTRS)

    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.

  16. High resolution spectroscopy and channel-coupling treatment of the A 1Sigma+-b 3[Pi] complex of NaRb

    NASA Astrophysics Data System (ADS)

    Tamanis, M.; Ferber, R.; Zaitsevskii, A.; Pazyuk, E. A.; Stolyarov, A. V.; Chen, Hongmin; Qi, Jianbing; Wang, Henry; Stwalley, William C.

    2002-11-01

    The paper presents the study of the fully mixed A 1Sigma+-b 3Pi complex of the NaRb molecule based on high-resolution sub-Doppler spectroscopy and intensity measurements, ab initio relativistic calculations of energies, transition moments and spin-orbit interactions, as well as an inverted channel-coupling approach (ICCA) deperturbation analysis. A two-laser V-type pump-probe excitation scheme was employed to obtain A[left arrow]X transition frequencies to 16 A-state vibrational levels from v=6 to v=21 with J from 8 to 23. Additionally, relative intensities in laser-induced A[right arrow]X fluorescence spectra have been recorded, including progressions with all observable transitions to the ground state vibronic levels, the latter yielding unambiguous v assignment of the A-state levels observed. All experimental rovibronic term values and all measured intensity distributions were embedded in a direct simultaneous weighted nonlinear fitting in the framework of an elaborated ICCA allowing us to obtain deperturbed relativistic diabatic potentials of the interacting A 1Sigma+ and b 3Pi states. To make this possible, ab initio structure calculations of the spin-orbit singlet-triplet coupling parameter, the spin-orbit splitting of the b 3Pi state, the transition dipole moments, and the electronic energy differences for internuclear distance 3.0-7.0 A have been performed using second order many-body multipartitioning perturbation theory. The developed ICCA is proved to be appropriate for deperturbation analysis of strongly coupled electronic states provided that accurate nonadiabatic matrix elements are known. This allows unambiguous assignment of the vibrational levels of the b 3Pi0 state, which is not directly observed.

  17. Weak-coupling calculations in the /sup 208/Pb core region

    SciTech Connect

    McGrory, J.B.

    1981-01-01

    The structure of Tl and Hg isotopes near the /sup 208/Pb core is discussed in terms of a weak-coupling model where low-lying proton-hole states are coupled to low-lying neutron-hole states. The even Pb isotopes are first discussed in terms of a generalized seniority-2 approximation which is shown to be very accurate. The weak-coupling results are not satisfactory, and it is suggested that the defeat may be in the n-p interaction.

  18. Interrogation of the intersubunit interface of the open Hv1 proton channel with a probe of allosteric coupling

    PubMed Central

    Hong, Liang; Singh, Vikrant; Wulff, Heike; Tombola, Francesco

    2015-01-01

    The Hv1 voltage-gated proton channel is a dimeric complex consisting of two voltage-sensing domains (VSDs), each containing a gated proton permeation pathway. Dimerization is controlled by a cytoplasmic coiled-coil domain. The transitions from the closed to the open state in the two VSDs are known to occur cooperatively; however, the underlying mechanism is poorly understood. Intersubunit interfaces play a critical role in allosteric processes; but, such interfaces have not been determined in the open Hv1 channel. Here we show that 2-guanidinothiazole derivatives block the two Hv1 VSDs in a cooperative way, and use one of the compounds as a probe of allosteric coupling between open subunits. We find that the extracellular ends of the first transmembrane segments of the VSDs form the intersubunit interface that mediates coupling between binding sites, while the coiled-coil domain does not directly participate in the process. We also find strong evidence that the channel’s proton selectivity filter controls blocker binding cooperativity. PMID:26365828

  19. Channel calibration for digital array radar in the presence of amplitude-phase and mutual coupling errors

    NASA Astrophysics Data System (ADS)

    Li, Weixing; Zhang, Yue; Lin, Jianzhi; Chen, Zengping

    2015-10-01

    Amplitude-phase errors and mutual coupling errors among multi-channels in digital array radar (DAR) will seriously deteriorate the performance of signal processing such as digital beam-forming (DBF) and high resolution direction finding. In this paper, a combined algorithm for error calibration in DAR has been demonstrated. The algorithm firstly estimates the amplitude-phase errors of each channel using interior calibration sources with the help of the calibration network. Then the signals from far field are received and the amplitude-phase errors are compensated. According to the subspace theories, the relationship between the principle eigenvectors and distorted steering vectors is expressed, and the cost function containing the mutual coupling matrix (MCM) and incident directions is established. Making use of the properties of MCM of uniform linear array, Gauss-Newton method is implied to iteratively compute the MCM and the direction of arrival (DOA). Simulation results have shown the effectiveness and performance of proposed algorithm. Based on an 8-elements DAR test-bed, experiments are carried out in anechoic chamber. The results illustrate that the algorithm is feasible in actual systems.

  20. Conformational change opening the CFTR chloride channel pore coupled to ATP-dependent gating.

    PubMed

    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. PMID:22234285

  1. Vibronic coupling in C60- anion revisited: Derivations from photoelectron spectra and DFT calculations

    NASA Astrophysics Data System (ADS)

    Iwahara, Naoya; Sato, Tohru; Tanaka, Kazuyoshi; Chibotaru, Liviu F.

    2010-12-01

    The vibronic coupling constants of C60- are derived from the photoelectron spectrum measured by Wang [J. Chem. Phys. 123, 051106 (2005)]10.1063/1.1998787 at low temperature with high resolutions. We find that the couplings of the Jahn-Teller modes of C60- are weaker than the couplings reported by Gunnarsson [Phys. Rev. Lett. 74, 1875 (1995)10.1103/PhysRevLett.74.1875]. The total stabilization energy after hg and ag modes is reduced with respect to the previous derivation of Gunnarsson by 30%. The computed vibronic coupling constants using density-functional theory with B3LYP functional agree well with the new experimental constants, so the discrepancy between theory and experiment persistent in the previous studies is basically solved.

  2. Fragment transition density method to calculate electronic coupling for excitation energy transfer

    SciTech Connect

    Voityuk, Alexander A.

    2014-06-28

    A general approach, the Fragment Transition Density (FTD) scheme, is introduced to estimate electronic coupling for excitation energy transfer in a molecular system. Within this method, the excitation energies and transition densities of the system are used to derive the coupling matrix element. The scheme allows one to treat systems where exciton donor and acceptor are close together and their exchange interaction and orbital overlap are significant. The FTD method can be applied in combination with any quantum mechanical approach to treat excited states of general nature including single-, double-, and higher excitations. Using FTD approach, we derive excitonic couplings for several systems computed with the CIS, TD DFT and MS-CASPT2 methods. In particular, it is shown that the estimated coupling values in DNA π-stacks are strongly affected by the short-range electronic interaction of adjacent nucleobases.

  3. Neurotensinergic Excitation of Dentate Gyrus Granule Cells via Gαq-Coupled Inhibition of TASK-3 Channels.

    PubMed

    Zhang, Haopeng; Dong, Hailong; Cilz, Nicholas I; Kurada, Lalitha; Hu, Binqi; Wada, Etsuko; Bayliss, Douglas A; Porter, James E; Lei, Saobo

    2016-03-01

    Neurotensin (NT) is a 13-amino acid peptide and serves as a neuromodulator in the brain. Whereas NT has been implicated in learning and memory, the underlying cellular and molecular mechanisms are ill-defined. Because the dentate gyrus receives profound innervation of fibers containing NT and expresses high density of NT receptors, we examined the effects of NT on the excitability of dentate gyrus granule cells (GCs). Our results showed that NT concentration dependently increased action potential (AP) firing frequency of the GCs by the activation of NTS1 receptors resulting in the depolarization of the GCs. NT-induced enhancement of AP firing frequency was not caused indirectly by releasing glutamate, GABA, acetylcholine, or dopamine, but due to the inhibition of TASK-3 K(+) channels. NT-mediated excitation of the GCs was G protein dependent, but independent of phospholipase C, intracellular Ca(2+) release, and protein kinase C. Immunoprecipitation experiment demonstrates that the activation of NTS1 receptors induced the association of Gαq/11 and TASK-3 channels suggesting a direct coupling of Gαq/11 to TASK-3 channels. Endogenously released NT facilitated the excitability of the GCs contributing to the induction of long-term potentiation at the perforant path-GC synapses. Our results provide a cellular mechanism that helps to explain the roles of NT in learning and memory. PMID:25405940

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

    PubMed Central

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

    2015-01-01

    The majority of mitochondrial proteins are targeted to mitochondria by N-terminal presequences and use the TIM23 complex for their translocation across the mitochondrial inner membrane. During import, translocation through the channel in the inner membrane is coupled to the ATP-dependent action of an Hsp70-based import motor at the matrix face. How these two processes are coordinated remained unclear. We show here that the two domain structure of Tim44 plays a central role in this process. The N-terminal domain of Tim44 interacts with the components of the import motor, whereas its C-terminal domain interacts with the translocation channel and is in contact with translocating proteins. Our data suggest that the translocation channel and the import motor of the TIM23 complex communicate through rearrangements of the two domains of Tim44 that are stimulated by translocating proteins. DOI: http://dx.doi.org/10.7554/eLife.11897.001 PMID:26714107

  5. Reciprocal voltage sensor-to-pore coupling leads to potassium channel C-type inactivation

    NASA Astrophysics Data System (ADS)

    Conti, Luca; Renhorn, Jakob; Gabrielsson, Anders; Turesson, Fredrik; Liin, Sara I.; Lindahl, Erik; Elinder, Fredrik

    2016-06-01

    Voltage-gated potassium channels open at depolarized membrane voltages. A prolonged depolarization causes a rearrangement of the selectivity filter which terminates the conduction of ions – a process called slow or C-type inactivation. How structural rearrangements in the voltage-sensor domain (VSD) cause alteration in the selectivity filter, and vice versa, are not fully understood. We show that pulling the pore domain of the Shaker potassium channel towards the VSD by a Cd2+ bridge accelerates C-type inactivation. Molecular dynamics simulations show that such pulling widens the selectivity filter and disrupts the K+ coordination, a hallmark for C-type inactivation. An engineered Cd2+ bridge within the VSD also affect C-type inactivation. Conversely, a pore domain mutation affects VSD gating-charge movement. Finally, C-type inactivation is caused by the concerted action of distant amino acid residues in the pore domain. All together, these data suggest a reciprocal communication between the pore domain and the VSD in the extracellular portion of the channel.

  6. Opioid inhibition of N-type Ca2+ channels and spinal analgesia couple to alternative splicing.

    PubMed

    Andrade, Arturo; Denome, Sylvia; Jiang, Yu-Qiu; Marangoudakis, Spiro; Lipscombe, Diane

    2010-10-01

    Alternative pre-mRNA splicing occurs extensively in the nervous systems of complex organisms, including humans, considerably expanding the potential size of the proteome. Cell-specific alternative pre-mRNA splicing is thought to optimize protein function for specialized cellular tasks, but direct evidence for this is limited. Transmission of noxious thermal stimuli relies on the activity of N-type Ca(V)2.2 calcium channels in nociceptors. Using an exon-replacement strategy in mice, we show that mutually exclusive splicing patterns in the Ca(V)2.2 gene modulate N-type channel function in nociceptors, leading to a change in morphine analgesia. Exon 37a (e37a) enhances μ-opioid receptor-mediated inhibition of N-type calcium channels by promoting activity-independent inhibition. In the absence of e37a, spinal morphine analgesia is weakened in vivo but the basal response to noxious thermal stimuli is not altered. Our data suggest that highly specialized, discrete cellular responsiveness in vivo can be attributed to alternative splicing events regulated at the level of individual neurons. PMID:20852623

  7. Reciprocal voltage sensor-to-pore coupling leads to potassium channel C-type inactivation

    PubMed Central

    Conti, Luca; Renhorn, Jakob; Gabrielsson, Anders; Turesson, Fredrik; Liin, Sara I; Lindahl, Erik; Elinder, Fredrik

    2016-01-01

    Voltage-gated potassium channels open at depolarized membrane voltages. A prolonged depolarization causes a rearrangement of the selectivity filter which terminates the conduction of ions – a process called slow or C-type inactivation. How structural rearrangements in the voltage-sensor domain (VSD) cause alteration in the selectivity filter, and vice versa, are not fully understood. We show that pulling the pore domain of the Shaker potassium channel towards the VSD by a Cd2+ bridge accelerates C-type inactivation. Molecular dynamics simulations show that such pulling widens the selectivity filter and disrupts the K+ coordination, a hallmark for C-type inactivation. An engineered Cd2+ bridge within the VSD also affect C-type inactivation. Conversely, a pore domain mutation affects VSD gating-charge movement. Finally, C-type inactivation is caused by the concerted action of distant amino acid residues in the pore domain. All together, these data suggest a reciprocal communication between the pore domain and the VSD in the extracellular portion of the channel. PMID:27278891

  8. Reciprocal voltage sensor-to-pore coupling leads to potassium channel C-type inactivation.

    PubMed

    Conti, Luca; Renhorn, Jakob; Gabrielsson, Anders; Turesson, Fredrik; Liin, Sara I; Lindahl, Erik; Elinder, Fredrik

    2016-01-01

    Voltage-gated potassium channels open at depolarized membrane voltages. A prolonged depolarization causes a rearrangement of the selectivity filter which terminates the conduction of ions - a process called slow or C-type inactivation. How structural rearrangements in the voltage-sensor domain (VSD) cause alteration in the selectivity filter, and vice versa, are not fully understood. We show that pulling the pore domain of the Shaker potassium channel towards the VSD by a Cd(2+) bridge accelerates C-type inactivation. Molecular dynamics simulations show that such pulling widens the selectivity filter and disrupts the K(+) coordination, a hallmark for C-type inactivation. An engineered Cd(2+) bridge within the VSD also affect C-type inactivation. Conversely, a pore domain mutation affects VSD gating-charge movement. Finally, C-type inactivation is caused by the concerted action of distant amino acid residues in the pore domain. All together, these data suggest a reciprocal communication between the pore domain and the VSD in the extracellular portion of the channel. PMID:27278891

  9. Multiple Resonators as a Multi-Channel Bus for Coupling Josephson Junction Qubits

    NASA Astrophysics Data System (ADS)

    Thrailkill, Zechariah; Lambert, Joseph; Ramos, Roberto

    2010-03-01

    Josephson junction-based qubits have been shown to be promising components for a future quantum computer. A network of these superconducting qubits will require quantum information to be stored in and transferred among them. Resonators made of superconducting metal strips are useful elements for this purpose because they have long coherence times and can dispersively couple qubits. We explore the use of multiple resonators with different resonant frequencies to couple qubits. We find that an array of resonators with different frequencies can be individually addressed to store and retrieve information, while coupling qubits dispersively. We show that a control qubit can be used to effectively isolate an active qubit from an array of resonators so that it can function within the same frequency range used by the resonators.

  10. Multi-channel terahertz wavelength division demultiplexer with defects-coupled photonic crystal waveguide

    NASA Astrophysics Data System (ADS)

    Li, Shaopeng; Liu, Hongjun; Sun, Qibing; Huang, Nan

    2016-05-01

    Terahertz (THz) wavelength division demultiplexer based on a compact defects-coupled photonic crystal waveguide is proposed and demonstrated numerically. This device consists of an input waveguide that perpendicularly coupled with a series of defects cavities, each of which captures the resonance frequency from the input waveguide. Coupled-mode theory and finite element method are used to analyze the transmission properties of the structure. It is found that the transmission wavelength centered around 1 THz can be adjusted by changing the geometrical parameters of defects cavities, which equals to THz waves generated by optical methods such as difference frequency generation and optical rectification. Applications in this frequency range are urgently needed. Furthermore, the highest transmission efficiency of 0.94 can be achieved when a perfect wavelength-selective mirror is set in the output waveguide.

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

    SciTech Connect

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

    2009-12-15

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

  12. Coupled-electron-pair approximation calculations on open-shell molecules: The two lowest states of HeNe/sup +/

    SciTech Connect

    Wasilewski, J.; Staemmler, V.; Koch, S.

    1988-08-01

    Extensive ab initio calculations at coupled-electron-pair approximation and multireference configuration interaction levels have been performed for the two lowest states X /sup 2/..sigma../sup +/ and A/sup 2/Pi of HeNe/sup +/. Spin-orbit coupling has been included on a semiempirical basis in order to account for the strong mixing between the X /sup 2/..sigma../sub 1/2//sup +/ and A/sub 2//sup 2/Pi/sub 1/2/ components, which influences the properties of both these states in the experimentally observed region at large internuclear distances.

  13. Dynamical coupled-channels model of K-p reactions. II. Extraction of Λ* and Σ* hyperon resonances

    NASA Astrophysics Data System (ADS)

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

    2015-08-01

    Resonance parameters (pole masses and residues) associated with the excited states of hyperons, Λ* and Σ*, are extracted within a dynamical coupled-channels model developed recently by us [Phys. Rev. C 90, 065204 (2014)], 10.1103/PhysRevC.90.065204 through a comprehensive partial-wave analysis of the K-p →K ¯N ,π Σ ,π Λ ,η Λ ,K Ξ 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 JP=3 /2+ Λ resonance that couples strongly to the η Λ channel. The JP=1 /2- Λ resonances located below the K ¯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-p reactions including polarization observables to eliminate such an analysis dependence of the resonance parameters. In addition, the determined large branching ratios of the decays of high-mass resonances to the π Σ* and K¯*N channels also suggest the importance of the data of 2 →3 reactions such as K-p →π π Λ and K-p →π K ¯N . Experiments on measuring cross sections and polarization observables of these fundamental reactions are highly desirable at hadron beam facilities such as J-PARC for establishing the Λ* and Σ* spectrum.

  14. Assessment of the CCSD and CCSD(T) Coupled-Cluster Methods in Calculating Heats of Formation for Zn Complexes

    NASA Astrophysics Data System (ADS)

    Weaver, Michael N.; Yang, Yue; Merz, Kenneth M.

    2009-08-01

    Heats of formation were calculated using coupled-cluster methods for a series of zinc complexes. The calculated values were evaluated against previously conducted computational studies using density functional methods as well as experimental values. Heats of formation for nine neutral ZnXn complexes [X = -Zn, -H, -O, -F2, -S, -Cl, -Cl2, -CH3, (-CH3)2] were determined at the CCSD and CCSD(T) levels using the 6-31G** and TZVP basis sets as well as the LANL2DZ-6-31G** (LACVP**) and LANL2DZ-TZVP hybrid basis sets. The CCSD(T)/6-31G** level of theory was found to predict the heat of formation for the nonalkyl Zn complexes most accurately. The alkyl Zn species were problematic in that none of the methods that were tested accurately predicted the heat of formation for these complexes. In instances where experimental geometric parameters were available, these were most accurately predicted by the CCSD/6-31G** level of theory; going to CCSD(T) did not improve agreement with the experimental values. Coupled-cluster methods did not offer a systemic improvement over DFT calculations for a given functional/basis set combination. With the exceptions of ZnH and ZnF2, there are multiple density functionals that outperform coupled-cluster calculations with the 6-31G** basis set.

  15. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

    SciTech Connect

    Roemelt, Michael

    2015-07-28

    Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

  16. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

    NASA Astrophysics Data System (ADS)

    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.

  17. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors.

    PubMed

    Roemelt, Michael

    2015-07-28

    Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method. PMID:26233112

  18. Periodic trends in indirect nuclear spin-spin coupling tensors: relativistic density functional calculations for interhalogen diatomics.

    PubMed

    Bryce, David L; Wasylishen, Roderick E; Autschbach, Jochen; Ziegler, Tom

    2002-05-01

    There have been significant advances in the calculation and interpretation of indirect nuclear spin-spin coupling (J) tensors during the past few years; however, much work remains to be done, especially for molecules containing heavy atoms where relativistic effects may play an important role. Many J tensors cannot be explained based solely on a nonrelativistic Fermi-contact mechanism. In the present work, the relativistic zeroth-order regular approximation density-functional (ZORA-DFT) implementation for the calculation of J has been applied to the complete series of homonuclear and heteronuclear diatomic halogen molecules: F(2), Cl(2), Br(2), I(2), At(2), ClF, BrF, IF, ClBr, ClI, and BrI. For all of these compounds, the reduced isotropic coupling constant (K(iso)) is positive and the reduced anisotropic coupling constant (DeltaK) is negative. With the exception of molecular fluorine, the magnitudes of K(iso) and DeltaK are shown to increase linearly with the product of the atomic numbers of the coupled nuclei. ZORA-DFT calculations of J for F(2) and ClF are in excellent agreement with the results obtained from multiconfigurational self-consistent-field calculations. The relative importance of the various coupling mechanisms is approximately constant for all of the compounds, with the paramagnetic spin-orbit term being the dominant contributor to K(iso), at approximately 70-80%. Available experimental stimulated resonant Raman spectroscopy data are exploited to extract the complete J((127)I,(127)I) tensor for iodine in two rotational states. The dependence of K(iso) and DeltaK on bond length and rovibrational state is investigated by using calculated results in combination with available experimental data. In addition to providing new insights into periodic trends for J coupling tensors, this work further demonstrates the utility of the ZORA-DFT method and emphasizes the necessity of spin-orbit relativistic corrections for J calculations involving heavy nuclei

  19. Strongly coupled fluid-particle flows in vertical channels. I. Reynolds-averaged two-phase turbulence statistics

    NASA Astrophysics Data System (ADS)

    Capecelatro, Jesse; Desjardins, Olivier; Fox, Rodney O.

    2016-03-01

    Simulations of strongly coupled (i.e., high-mass-loading) fluid-particle flows in vertical channels are performed with the purpose of understanding the fundamental physics of wall-bounded multiphase turbulence. The exact Reynolds-averaged (RA) equations for high-mass-loading suspensions are presented, and the unclosed terms that are retained in the context of fully developed channel flow are evaluated in an Eulerian-Lagrangian (EL) framework for the first time. A key distinction between the RA formulation presented in the current work and previous derivations of multiphase turbulence models is the partitioning of the particle velocity fluctuations into spatially correlated and uncorrelated components, used to define the components of the particle-phase turbulent kinetic energy (TKE) and granular temperature, respectively. The adaptive spatial filtering technique developed in our previous work for homogeneous flows [J. Capecelatro, O. Desjardins, and R. O. Fox, "Numerical study of collisional particle dynamics in cluster-induced turbulence," J. Fluid Mech. 747, R2 (2014)] is shown to accurately partition the particle velocity fluctuations at all distances from the wall. Strong segregation in the components of granular energy is observed, with the largest values of particle-phase TKE associated with clusters falling near the channel wall, while maximum granular temperature is observed at the center of the channel. The anisotropy of the Reynolds stresses both near the wall and far away is found to be a crucial component for understanding the distribution of the particle-phase volume fraction. In Part II of this paper, results from the EL simulations are used to validate a multiphase Reynolds-stress turbulence model that correctly predicts the wall-normal distribution of the two-phase turbulence statistics.

  20. Suprachiasmatic nucleus function and circadian entrainment are modulated by G protein-coupled inwardly rectifying (GIRK) channels

    PubMed Central

    Hablitz, L M; Molzof, H E; Paul, J R; Johnson, R L; Gamble, K L

    2014-01-01

    Abstract 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 Per2Luc+/− 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. PMID:25217379

  1. A model for stationary and dynamic impression of undercooled boiling in coupled thermohydraulic and neutron physics calculations of nuclear reactors

    NASA Astrophysics Data System (ADS)

    Mueller, Roland Guenther

    1987-06-01

    In order to account for subcooled boiling in calculations of neutron physics and thermal hydraulics of light water reactors (where vapor bubbles strongly influence the nuclear chain reaction), a dynamic model is derived from the time-dependent conservation equations. It contains methods for the time-dependent determination of evaporation and condensation heat flow and for the heat transfer coefficient in subcooled boiling. It enables the complete two-phase flow region to be treated consistently. The calculation model was verified using measured data of experiments covering a wide range of thermodynamic boundary conditions. In all cases very good agreement is reached. The results from the coupling of the new calculation model with a neutron kinetics program proves its suitability for the steady-state and transient calculation of reactor cores.

  2. 512-Channel and 13-Region Simultaneous Recordings Coupled with Optogenetic Manipulation in Freely Behaving Mice

    PubMed Central

    Xie, Kun; Fox, Grace E.; Liu, Jun; Tsien, Joe Z.

    2016-01-01

    The development of technologies capable of recording both single-unit activity and local field potentials (LFPs) over a wide range of brain circuits in freely behaving animals is the key to constructing brain activity maps. Although mice are the most popular mammalian genetic model, in vivo neural recording has been traditionally limited to smaller channel count and fewer brain structures because of the mouse’s small size and thin skull. Here, we describe a 512-channel tetrode system that allows us to record simultaneously over a dozen cortical and subcortical structures in behaving mice. This new technique offers two major advantages – namely, the ultra-low cost and the do-it-yourself flexibility for targeting any combination of many brain areas. We show the successful recordings of both single units and LFPs from 13 distinct neural circuits of the mouse brain, including subregions of the anterior cingulate cortices, retrosplenial cortices, somatosensory cortices, secondary auditory cortex, hippocampal CA1, dentate gyrus, subiculum, lateral entorhinal cortex, perirhinal cortex, and prelimbic cortex. This 512-channel system can also be combined with Cre-lox neurogenetics and optogenetics to further examine interactions between genes, cell types, and circuit dynamics across a wide range of brain structures. Finally, we demonstrate that complex stimuli – such as an earthquake and fear-inducing foot-shock – trigger firing changes in all of the 13 brain regions recorded, supporting the notion that neural code is highly distributed. In addition, we show that localized optogenetic manipulation in any given brain region could disrupt network oscillations and caused changes in single-unit firing patterns in a brain-wide manner, thereby raising the cautionary note of the interpretation of optogenetically manipulated behaviors. PMID:27378865

  3. 512-Channel and 13-Region Simultaneous Recordings Coupled with Optogenetic Manipulation in Freely Behaving Mice.

    PubMed

    Xie, Kun; Fox, Grace E; Liu, Jun; Tsien, Joe Z

    2016-01-01

    The development of technologies capable of recording both single-unit activity and local field potentials (LFPs) over a wide range of brain circuits in freely behaving animals is the key to constructing brain activity maps. Although mice are the most popular mammalian genetic model, in vivo neural recording has been traditionally limited to smaller channel count and fewer brain structures because of the mouse's small size and thin skull. Here, we describe a 512-channel tetrode system that allows us to record simultaneously over a dozen cortical and subcortical structures in behaving mice. This new technique offers two major advantages - namely, the ultra-low cost and the do-it-yourself flexibility for targeting any combination of many brain areas. We show the successful recordings of both single units and LFPs from 13 distinct neural circuits of the mouse brain, including subregions of the anterior cingulate cortices, retrosplenial cortices, somatosensory cortices, secondary auditory cortex, hippocampal CA1, dentate gyrus, subiculum, lateral entorhinal cortex, perirhinal cortex, and prelimbic cortex. This 512-channel system can also be combined with Cre-lox neurogenetics and optogenetics to further examine interactions between genes, cell types, and circuit dynamics across a wide range of brain structures. Finally, we demonstrate that complex stimuli - such as an earthquake and fear-inducing foot-shock - trigger firing changes in all of the 13 brain regions recorded, supporting the notion that neural code is highly distributed. In addition, we show that localized optogenetic manipulation in any given brain region could disrupt network oscillations and caused changes in single-unit firing patterns in a brain-wide manner, thereby raising the cautionary note of the interpretation of optogenetically manipulated behaviors. PMID:27378865

  4. Evaluation of RCA thinned buried channel charge-coupled devices /CCDs/ for scientific applications

    NASA Technical Reports Server (NTRS)

    Zucchino, P.; Long, D.; Lowrance, J. L.; Renda, G.; Crawshaw, D. D.; Battson, D. F.

    1981-01-01

    An experimental version of a thinned illuminated buried-channel 512 x 320 pixel CCD with reduced amplifier input capacitance has been produced which is characterized by lower readout noise. Changes made to the amplifier are discussed, and readout noise measurements obtained by several different techniques are presented. The single energetic electron response of the CCD in the electron-bombarded mode and the single 5.9 keV X-ray pulse height distribution are reported. Results are also given on the dark current versus temperature and the spatial frequency response as a function of signal level.

  5. Ignition calculations using a reduced coupled-mode electron- ion energy exchange model*

    NASA Astrophysics Data System (ADS)

    Garbett, W. J.; Chapman, D. A.

    2016-03-01

    Coupled-mode models for electron-ion energy exchange can predict large deviations from standard binary collision models in some regimes. A recently developed reduced coupled-mode model for electron-ion energy exchange, which accurately reproduces full numerical results over a wide range of density and temperature space, has been implemented in the Nym hydrocode and used to assess the impact on ICF capsule fuel assembly and performance. Simulations show a lack of sensitivity to the model, consistent with results from a range of simpler alternative models. Since the coupled-mode model is conceptually distinct to models based on binary collision theory, this result provides increased confidence that uncertainty in electron-ion energy exchange will not impact ignition attempts.

  6. Relativistic coupled-cluster calculation of the electron-nucleus scalar-pseudoscalar interaction constant Ws in YbF

    NASA Astrophysics Data System (ADS)

    Sunaga, A.; Abe, M.; Hada, M.; Das, B. P.

    2016-04-01

    The scalar-pseudoscalar (S-PS) interaction, which has been predicted between the electrons and nuclei of atoms and molecules, violates parity- (P -) and time- (T -) reversal symmetries. The electric dipole moment of the electron (eEDM) and the S-PS interaction together give rise to an energy shift in paramagnetic polar molecules, which in principle can be measured. The determination of the S-PS interaction constant, ks ,A, for an atom A could be a sensitive probe of physics beyond the standard model. The upper limit for it can be obtained by combining the results of the measured energy shift mentioned above and the accurate quantum chemical calculation of the S-PS coefficient, Ws ,A. In this work, we use a method based on the four-component relativistic coupled-cluster singles and doubles (RCCSD) method to calculate this coefficient for YbF, one of the most promising candidates for the search of the eEDM and the S-PS interaction. We obtain Ws ,Yb=-40.5 (kHz ) with an estimated error of less than 10% for YbF. We also calculate the effective electric field (Eeff), the molecular dipole moment, and the parallel component of the hyperfine coupling constant (A∥) by the RCCSD method. The discrepancies in the results of these calculations with those of accurate measurements are used to estimate the accuracy of our calculation of Ws ,Yb.

  7. Relativistic coupled-cluster calculations of parity nonconservation in Ba{sup +} by the sum-over-states approach

    SciTech Connect

    Gopakumar, Geetha; Das, Bhanu Pratap; Chaudhuri, R. K.; Mukherjee, D.; Hirao, K.

    2007-01-07

    The authors present the results of their calculation for the parity nonconserving 5p{sup 6}6s{sub 1/2}{yields}5p{sup 6}5d{sub 3/2} transition in Ba{sup +} using the relativistic coupled-cluster theory in the singles, doubles, and partial triples approximation. The contributions from the leading intermediate states are explicitly considered. It is found that the largest contribution comes from the |5p{sup 6}6p{sub 1/2}> state. Their results are in reasonable agreement with other calculations.

  8. Seasonal-scale abrasion and quarrying patterns from a two-dimensional ice-flow model coupled to distributed and channelized subglacial drainage

    NASA Astrophysics Data System (ADS)

    Beaud, Flavien; Flowers, Gwenn E.; Pimentel, Sam

    2014-08-01

    Field data and numerical modeling show that glaciations have the potential either to enhance relief or to dampen topography. We aim to model the effect of the subglacial hydraulic system on spatiotemporal patterns of glacial erosion by abrasion and quarrying on time scales commensurate with drainage system fluctuations (e.g., seasonal to annual). We use a numerical model that incorporates a dual-morphology subglacial drainage system coupled to a higher-order ice-flow model and process-specific erosion laws. The subglacial drainage system allows for a dynamic transition between two morphologies: the distributed system, characterized by an increase in basal water pressure with discharge, and the channelized system, which exhibits a decrease in equilibrium water pressure with increasing discharge. We apply the model to a simple synthetic glacier geometry, drive it with prescribed meltwater input variations, and compute sliding and erosion rates over a seasonal cycle. When both distributed and channelized systems are included, abrasion and sliding maxima migrate ~ 20% up-glacier compared to simulations with distributed drainage only. Power-law sliding generally yields to a broader response of abrasion to water pressure changes along the flowline compared to Coulomb-friction sliding. Multi-day variations in meltwater input elicit a stronger abrasion response than either diurnal- or seasonal variations alone for the same total input volume. An increase in water input volume leads to increased abrasion. We find that ice thickness commensurate with ice sheet outlet glaciers can hinder the up-glacier migration of abrasion. Quarrying patterns computed with a recently published law differ markedly from calculated abrasion patterns, with effective pressure being a stronger determinant than sliding speeds of quarrying rates. These variations in calculated patterns of instantaneous erosion as a function of hydrology-, sliding-, and erosion-model formulation, as well as model

  9. Communicating with waves between volumes: evaluating orthogonal spatial channels and limits on coupling strengths.

    PubMed

    Miller, D A

    2000-04-10

    A rigorous method for finding the best-connected orthogonal communication channels, modes, or degrees of freedom for scalar waves between two volumes of arbitrary shape and position is derived explicitly without assuming planar surfaces or paraxial approximations. The communication channels are the solutions of two eigenvalue problems and are identical to the cavity modes of a double phase-conjugate resonator. A sum rule for the connection strengths is also derived, the sum being a simple volume integral. These results are used to analyze rectangular prism volumes, small volumes, thin volumes in different relative orientations, and arbitrary near-field volumes: all situations in which previous planar approaches have failed for one or more reasons. Previous planar results are reproduced explicitly, extending them to finite depth. Depth is shown not to increase the number of communications modes unless the volumes are close when compared with their depths. How to estimate the connection strengths in some cases without a full solution of the eigenvalue problem is discussed so that estimates of the number of usable communications modes can be made from the sum rule. In general, the approach gives a rigorous basis for handling problems related to volume sources and receivers. It may be especially applicable in near-field problems and in situations in which volume is an intrinsic part of the problem. PMID:18345068

  10. The Immediately Releasable Pool of Mouse Chromaffin Cell Vesicles Is Coupled to P/Q-Type Calcium Channels via the Synaptic Protein Interaction Site

    PubMed Central

    Álvarez, Yanina D.; Belingheri, Ana Verónica; Perez Bay, Andrés E.; Javis, Scott E.; Tedford, H. William; Zamponi, Gerald; Marengo, Fernando D.

    2013-01-01

    It is generally accepted that the immediately releasable pool is a group of readily releasable vesicles that are closely associated with voltage dependent Ca2+ channels. We have previously shown that exocytosis of this pool is specifically coupled to P/Q Ca2+ current. Accordingly, in the present work we found that the Ca2+ current flowing through P/Q-type Ca2+ channels is 8 times more effective at inducing exocytosis in response to short stimuli than the current carried by L-type channels. To investigate the mechanism that underlies the coupling between the immediately releasable pool and P/Q-type channels we transiently expressed in mouse chromaffin cells peptides corresponding to the synaptic protein interaction site of Cav2.2 to competitively uncouple P/Q-type channels from the secretory vesicle release complex. This treatment reduced the efficiency of Ca2+ current to induce exocytosis to similar values as direct inhibition of P/Q-type channels via ω-agatoxin-IVA. In addition, the same treatment markedly reduced immediately releasable pool exocytosis, but did not affect the exocytosis provoked by sustained electric or high K+ stimulation. Together, our results indicate that the synaptic protein interaction site is a crucial factor for the establishment of the functional coupling between immediately releasable pool vesicles and P/Q-type Ca2+ channels. PMID:23382986

  11. Test of the coupled channels model for sub-barrier fusion reactions

    SciTech Connect

    Liu, Z.; Zhang, H.; Xu, J.; Xu, K.; Lu, J.; Ruan, M. )

    1990-12-01

    The mean-square angular momenta of the compound nucleus {sup 227}Pa becomes constant at and below the energy which shifted {ital F} MeV from barrier {ital V}{sub {ital b}} with respect to one-dimensional barrier penetration. This energy shift is borne out to be self-consistent with the total coupling strength extracted from the {l angle}{ital l}{sup 2}{r angle} value at the barrier.

  12. Origin-independent two-photon circular dichroism calculations in coupled cluster theory.

    PubMed

    Friese, Daniel H; Hättig, Christof; Rizzo, Antonio

    2016-05-21

    We present the first origin-independent approach for the treatment of two-photon circular dichroism (TPCD) using coupled cluster methods. The approach is assessed concerning its behavior on the choice of the basis set and different coupled cluster methods. We also provide a comparison of results from CC2 with those from density functional theory using the CAM-B3LYP functional. Concerning the basis set we note that in most cases an augmented triple zeta basis or a doubly augmented double zeta basis is needed for reasonably converged results. In the comparison of different coupled cluster methods results from CCSD, CC3 and CC2 have been found to be quite similar in most cases, while CCS results differ remarkably from the results at the higher levels. However, this proof-of-principle study also shows that further benchmarking of DFT and CC2 against accurate coupled cluster reference values (e.g. CCSD or CC3) is needed. PMID:27140590

  13. Calculation of the heavy-hadron axial couplings g1, g2, and g3 using lattice QCD

    SciTech Connect

    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.

  14. Coupling between positronium formation and elastic positron-scattering channels in the rare gases

    SciTech Connect

    Jay, P. M.; Coleman, P. G.

    2010-07-15

    Measurements of elastic-scattering cross sections are presented for positron collisions with helium, neon, argon, krypton, and xenon around the threshold energy for positronium (Ps) formation. The elastic cross section falls slowly with increasing energy above the Ps formation threshold in helium and neon, whereas in argon, krypton, and xenon it exhibits an increase, which appears both more prominent and more sustained as the atomic number of the gas increases. It is proposed that this coupling is a result of an intermediate virtual Ps state that enhances branching into the (atom plus positron) final state.

  15. COUPLING

    DOEpatents

    Hawke, B.C.

    1963-02-26

    This patent relates to a releasable coupling connecting a control rod to a control rod drive. This remotely operable coupling mechanism can connect two elements which are laterally and angviarly misaligned, and provides a means for sensing the locked condition of the elements. The coupling utilizes a spherical bayonet joint which is locked against rotation by a ball detent lock. (AEC)

  16. Modulation of firing and synaptic transmission of serotonergic neurons by intrinsic G protein-coupled receptors and ion channels.

    PubMed

    Maejima, Takashi; Masseck, Olivia A; Mark, Melanie D; Herlitze, Stefan

    2013-01-01

    Serotonergic neurons project to virtually all regions of the central nervous system 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. PMID:23734105

  17. A spreadsheet-coupled SOLGAS: A computerized thermodynamic equilibrium calculation tool. Revision 1

    SciTech Connect

    Trowbridge, L.D.; Leitnaker, J.M.

    1995-07-01

    SOLGAS, an early computer program for calculating equilibrium in a chemical system, has been made more user-friendly, and several ``bells and whistles`` have been added. The necessity to include elemental species has been eliminated. The input of large numbers of starting conditions has been automated. A revised spreadsheet-based format for entering data, including non-ideal binary and ternary mixtures, simplifies and reduces chances for error. Calculational errors by SOLGAS are flagged, and several programming errors are corrected. Auxiliary programs are available to assemble and partially automate plotting of large amounts of data. Thermodynamic input data can be changed on line. The program can be operated with or without a co-processor. Copies of the program, suitable for the IBM-PC or compatibles with at least 384 bytes of low RAM, are available from the authors. This user manual contains appendices with examples of the use of SOLGAS. These range from elementary examples, such as, the relationships among water, ice, and water vapor, to more complex systems: phase diagram calculation of UF{sub 4} and UF{sub 6} system; burning UF{sub 4} in fluorine; thermodynamic calculation of the Cl-F-O-H system; equilibria calculations in the CCl{sub 4}--CH{sub 3}OH system; and limitations applicable to aqueous solutions. An appendix also contains the source code.

  18. Soil Mixing Coupled to Soil Production and Transport on Hillslopes: Responses to Channel Incision, Feather River, California

    NASA Astrophysics Data System (ADS)

    Yoo, K.; Weinman, B. A.; Mudd, S. M.; Hurst, M. D.; Gabet, E. J.; Singhvi, A. K.; Maher, K.

    2012-12-01

    Soil mantled hillslopes arise from the combined processes of soil production from the underlying in-situ saprolite/bedrock and the subsequent lateral transport of the colluvial soil materials toward hillslope toes. Often these toes are bounded by channels and respond to channel aggradation or incision. Biological agents such as trees and burrowing animals are often observed to be responsible for soil production and transport. Thus morphologic evolution of hillslopes is primarily derived by the combined action of channel processes setting the hillslopes' boundary condition and biophysical perturbations mixing soils. However, little is known about how the soil perturbation is coupled to the production and transport of soils. Here we quantify soil-mixing rates using optically stimulated luminescence at two hillslopes with contrasting slope gradients and erosion rates being located above and below a migrating knickpoint. The knickpoint is within a tributary basin to the Middle Fork Feather River that incised into a Sierran granitic batholith over the past five million years creating ~1km relief between the river and the surrounding plateau. Vertical soil-mixing rates range from 5-19 cm/kyr and do not vary with slope gradients and physical erosion rate. The distributions of single grain OSL ages from the two hillslopes' soils are also undistinguishable. Furthermore, LiDAR-based tree heights and densities are not statistically different between the two Hillslopes. Therefore, soil perturbation with indistinguishable intensities results in large difference in sediment flux when subject to different slope gradients. Not only do the soils in the three transects have similar mixing rates, but they also feature similar soil thicknesses. These properties, given the transects' differing erosion rates, can only be explained by varying chemical weathering processes in saprolite.

  19. Intercellular Odontoblast Communication via ATP Mediated by Pannexin-1 Channel and Phospholipase C-coupled Receptor Activation.

    PubMed

    Sato, Masaki; Furuya, Tadashi; Kimura, Maki; Kojima, Yuki; Tazaki, Masakazu; Sato, Toru; Shibukawa, Yoshiyuki

    2015-01-01

    Extracellular ATP released via pannexin-1 channels, in response to the activation of mechanosensitive-TRP channels during odontoblast mechanical stimulation, mediates intercellular communication among odontoblasts in dental pulp slice preparation dissected from rat incisor. Recently, odontoblast cell lines, such as mouse odontoblast lineage cells, have been widely used to investigate physiological/pathological cellular functions. To clarify whether the odontoblast cell lines also communicate with each other by diffusible chemical substance(s), we investigated the chemical intercellular communication among cells from mouse odontoblast cell lines following mechanical stimulation. A single cell was stimulated using a glass pipette filled with standard extracellular solution. We measured intracellular free Ca(2+) concentration ([Ca(2+)]i) by fura-2 in stimulated cells, as well as in cells located nearby. Direct mechanical stimulation to a single odontoblast increased [Ca(2+)]i, which showed sensitivity to capsazepine. In addition, we observed increases in [Ca(2+)]i not only in the mechanically stimulated odontoblast, but also in nearby odontoblasts. We could observe mechanical stimulation-induced increase in [Ca(2+)]i in a stimulated human embryo kidney (HEK) 293 cell, but not in nearby HEK293 cells. The increase in [Ca(2+)]i in nearby odontoblasts, but not in the stimulated odontoblast, was inhibited by adenosine triphosphate (ATP) release channel (pannexin-1) inhibitor in a concentration- and spatial-dependent manner. Moreover, in the presence of phospholipase C (PLC) inhibitor, the increase in [Ca(2+)]i in nearby odontoblasts, following mechanical stimulation of a single odontoblast, was abolished. We could record some inward currents evoked from odontoblasts near the stimulated odontoblast, but the currents were observed in only 4.8% of the recorded odontoblasts. The results of this study showed that ATP is released via pannexin-1, from a mechanically stimulated

  20. Initial Measurement of Intrapixel Variations in Back-Illuminated, High-Resistivity, p-Channel, Charge Coupled Device

    NASA Astrophysics Data System (ADS)

    Puls, Jason; Oluseyi, Hakeem M.

    2008-05-01

    In 1929 Edwin Hubble discovered the universe's expansion. Seventy years later it was unexpectedly found that the rate of expansion is accelerating due to some vast cosmic energy. This cosmic energy, apparently gravitationally repulsive and spread homogeneously through the universe, has come to be known as dark energy. To better understand this universal force, scientists utilize Type Ia supernovae and weak gravitational lensing as cosmological probes. Lawrence Berkeley National Laboratory (LBNL) is developing the Supernova Acceleration Probe (SNAP), a proposed space-based telescope that will be used to identify and measure supernovae and measure weak gravitational lensing signals across fifteen square degrees of the sky. The SNAP telescope will incorporate an innovative camera that consists of back-illuminated, high-resistivity, p-channel charged coupled devices (CCDs) for visible to near-infrared light detection. Presented are results obtained from the measurement and analysis of a 10.5 μm pixel pitch, 1.4k by 1.4k format, p-channel CCD fabricated on high-resistivity silicon at LBNL. The fully depleted device is 300 μm thick and backside illuminated. We report on the first measurement of the intrapixel sensitivity and spatial variations of these CCDs. We also report measurements of electric field distortions near the edges of the CCD active area.

  1. Evidence for the Involvement of Coupling Factor B in the H+ Channel of the Mitochondrial H+-ATPase

    NASA Astrophysics Data System (ADS)

    Rao Sanadi, D.; Pringle, Michael; Kantham, Lakshmi; Hughes, James B.; Srivastava, Archana

    1984-03-01

    Membrane energization by ATP has been measured in vesicles containing purified bovine heart mitochondrial H+-ATPase (ATP synthase) with the voltage-sensitive dye oxonol VI. The dithiol chelator, Cd2+, and the thiol oxidant, copper o-phenanthroline, produced discharge of the membrane potential when added at the steady state and inhibited its establishment when added prior to energization by ATP. These effects, which were reversed by dithiothreitol, were not accompanied by an increase in the nonspecific H+ permeability of the membrane. Passive H+ conduction in proteoliposomes containing F0 (hydrophobic segment of ATP synthase) was assayed by the quenching of 9-aminoacridine fluorescence after establishing a K+ diffusion potential. This conductance was blocked by Cd2+, an inhibitor of coupling factor B (FB). Labeling of F0 with 115Cd2+ at the concentrations that inhibited the F0 conductance followed by gel electrophoresis yielded a single radioactive band with a molecular weight corresponding to FB, the presence of which in the F0 preparation was confirmed by immunoblot staining. The data offer strong evidence that FB is an essential component of the H+ channel of F0, because H+ conduction through the channel is inhibited by chemical modification of FB.

  2. Multi-channel purge and trap system coupled with ion chromatography for the determination of alkylamines in cosmetics.

    PubMed

    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. PMID:22244166

  3. Implementation and Validation of Fully Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals, and Solids.

    PubMed

    Scherpelz, Peter; Govoni, Marco; Hamada, Ikutaro; Galli, Giulia

    2016-08-01

    We present an implementation of G0W0 calculations including spin-orbit coupling (SOC) enabling investigations of large systems, with thousands of electrons, and we discuss results for molecules, solids, and nanocrystals. Using a newly developed set of molecules with heavy elements (called GW-SOC81), we find that, when based upon hybrid density functional calculations, fully relativistic (FR) and scalar-relativistic (SR) G0W0 calculations of vertical ionization potentials both yield excellent performance compared to experiment, with errors below 1.9%. We demonstrate that while SR calculations have higher random errors, FR calculations systematically underestimate the VIP by 0.1 to 0.2 eV. We further verify that SOC effects may be well approximated at the FR density functional level and then added to SR G0W0 results for a broad class of systems. We also address the use of different root-finding algorithms for the G0W0 quasiparticle equation and the significant influence of including d electrons in the valence partition of the pseudopotential for G0W0 calculations. Finally, we present statistical analyses of our data, highlighting the importance of separating definitive improvements from those that may occur by chance due to a limited number of samples. We suggest the statistical analyses used here will be useful in the assessment of the accuracy of a large variety of electronic structure methods. PMID:27331614

  4. Coupling of epithelial Na+ and Cl− channels by direct and indirect activation by serine proteases

    PubMed Central

    Gondzik, Veronika; Weber, Wolf Michael

    2012-01-01

    The mammalian collecting duct (CD) is continuously exposed to urinary proteases. The CD expresses an epithelial Na+ channel (ENaC) that is activated after cleavage by serine proteases. ENaC also exists at the plasma membrane in the uncleaved form, rendering activation by extracellular proteases an important mechanism for regulating Na+ transport. Many exogenous and a small number of endogenous extracellular serine proteases have been shown to activate the channel. Recently, kallikrein 1 (KLK1) was shown to increase γENaC cleavage in the native CD indicating a possible direct role of this endogenous protease in Na+ homeostasis. To explore this process, we examined the coordinated effect of this protease on Na+ and Cl− transport in a polarized renal epithelial cell line (Madin-Darby canine kidney). We also examined the role of native urinary proteases in this process. Short-circuit current (Isc) was used to measure transport of these ions. The Isc exhibited an ENaC-dependent Na+ component that was amiloride blockable and a cystic fibrosis transmembrane conductance regulator (CFTR)-dependent Cl− component that was blocked by inhibitor 172. Apical application of trypsin, an exogenous S1 serine protease, activated IENaC but was without effects on ICFTR. Subtilisin an exogenous S8 protease that mimics endogenous furin-type proteases activated both currents. A similar activation was also observed with KLK1 and native rat urinary proteases. Activation with urinary proteases occurred within minutes and at protease concentrations similar to those in the CD indicating physiological significance of this process. ENaC activation was irreversible and mediated by enhanced cleavage of γENaC. The activation of CFTR was indirect and likely dependent on activation of an endogenous apical membrane protease receptor. Collectively, these data demonstrate coordinated stimulation of separate Na+ and Cl− transport pathways in renal epithelia by extracellular luminal proteases. They

  5. Functional coupling between large-conductance potassium channels and Cav3.2 voltage-dependent calcium channels participates in prostate cancer cell growth.

    PubMed

    Gackière, Florian; Warnier, Marine; Katsogiannou, Maria; Derouiche, Sandra; Delcourt, Philippe; Dewailly, Etienne; Slomianny, Christian; Humez, Sandrine; Prevarskaya, Natalia; Roudbaraki, Morad; Mariot, Pascal

    2013-01-01

    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. PMID:24143281

  6. H-H, C-H, and C-C NMR spin-spin coupling constants calculated by the FP-INDO method for aromatic hydrocarbons

    NASA Technical Reports Server (NTRS)

    Long, S. A. T.; Memory, J. D.

    1978-01-01

    The FP-INDO (finite perturbation-intermediate neglect of differential overlap) method is used to calculate the H-H, C-H, and C-C coupling constants in hertz for molecules of six different benzenoid hydrocarbons: benzene, naphthalene, biphenyl, anthracene, phenanthrene, and pyrene. The calculations are based on both the actual and the average molecular geometries. It is found that only the actual molecular geometries can always yield the correct relative order of values for the H-H coupling constants. For the calculated C-C coupling constants, as for the calculated C-H coupling constants, the signs are positive (negative) for an odd (even) number of bonds connecting the two nuclei. Agreements between the calculated and experimental values of the coupling constants for all six molecules are comparable to those reported previously for other molecules.

  7. Accurate spectroscopic calculations of the 17 Λ-S and 59 Ω states of the AsP molecule including the spin-orbit coupling effect

    NASA Astrophysics Data System (ADS)

    Shi, Deheng; Liu, Qionglan; Wang, Shuai; Sun, Jinfeng; Zhu, Zunlue

    2015-01-01

    The potential energy curves (PECs) of 59 Ω states generated from the 17 Λ-S states (X1Σ+, a3Σ+, 15Σ+, b3Δ, c3Π, 15Π, 25Σ+, 23Δ, 23Π, 33Σ+, A1Π, 23Σ+, 35Σ+, 17Σ+, 15Δ, 25Δ, and 25Π) of AsP molecule are studied for the first time for internuclear separations from about 0.10 to 1.10 nm. All the Λ-S states are contributed to the first three dissociation channels of AsP molecule except for the A1Π. The 23Σ+, 35Σ+, 17Σ+, 15Δ, 25Δ, and 25Π are found to be the repulsive states. The a3Σ+, 15Π, b3Δ, 17Σ+, 15Δ, 25Δ, and 25Π are found to be the inverted states. Each of the 33Σ+, c3Π, 23Π, 15Π, and 15Σ+ states has one potential barrier. The PECs are calculated by the CASSCF method, which is followed by the internally contracted MRCI approach with Davidson correction. Core-valence correlation and scalar relativistic corrections are included. The convergent behavior of present calculations is discussed with respect to the basis set and level of theory. The spin-orbit coupling effect is accounted for. All these PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are evaluated for the bound states involved, and are compared with available measurements. Excellent agreement has been found between the present results and the measurements. It shows that the spectroscopic parameters reported in this paper can be expected to be reliably predicted ones. The conclusion is gained that the effect of spin-orbit coupling on the spectroscopic parameters is not obvious for all the Λ-S bound states except for few ones such as 15Σ+ and c3Π.

  8. On-shell coupled-channel approach to proton-hydrogen collisions without partial-wave expansion

    SciTech Connect

    Kadyrov, A. S.; Bray, I.; Stelbovics, A. T.

    2006-01-15

    A fully quantal approach to proton collisions with hydrogen based on the atomic-orbital close-coupling method is presented. The method leads to a system of coupled three-dimensional momentum-space integral equations for the scattering amplitudes. These equations are reduced to two-dimensional ones using an on-shell approximation. Furthermore, by considering the symmetry of the problem, we demonstrate that these can be reduced to just one dimension. The resulting equations are solved without partial-wave expansion. Cross sections for electron transfer in proton collisions with the ground state of atomic hydrogen are calculated and shown to agree well with experiment over a wide energy range.

  9. Multi-Channel Hyperspectral Fluorescence Detection Excited by Coupled Plasmon-Waveguide Resonance

    PubMed Central

    Du, Chan; Liu, Le; Zhang, Lin; Guo, Jun; Guo, Jihua; Ma, Hui; He, Yonghong

    2013-01-01

    We propose in this paper a biosensor scheme based on coupled plasmon-waveguide resonance (CPWR) excited fluorescence spectroscopy. A symmetrical structure that offers higher surface electric field strengths, longer surface propagation lengths and depths is developed to support guided waveguide modes for the efficient excitation of fluorescence. The optimal parameters for the sensor films are theoretically and experimentally investigated, leading to a detection limit of 0.1 nM (for a Cy5 solution). Multiplex analysis possible with the fluorescence detection is further advanced by employing the hyperspectral fluorescence technique to record the full spectra for every pixel on the sample plane. We demonstrate experimentally that highly overlapping fluorescence (Cy5 and Dylight680) can be distinguished and ratios of different emission sources can be determined accurately. This biosensor shows great potential for multiplex detections of fluorescence analytes. PMID:24129023

  10. Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations

    NASA Astrophysics Data System (ADS)

    Larsen, Helena; Olsen, Jeppe; Hättig, Christof; Jørgensen, Poul; Christiansen, Ove; Gauss, Jürgen

    1999-08-01

    Static and frequency-dependent polarizabilities and first hyperpolarizabilities have been calculated for HF and Ne using full configuration interaction (FCI) and a hierarchy of coupled cluster models: coupled cluster singles (CCS), an approximate coupled cluster singles and doubles model (CC2), coupled cluster singles and doubles (CCSD), an approximate coupled cluster singles, doubles, and triples model (CC3), and coupled cluster singles, doubles, and triples (CCSDT). A previous study of BH concerning FCI benchmarking has been extended to include CC3 and static CCSDT values. Systematic improvements of the polarizabilities and the hyperpolarizabilities are found going from CCS to CCSD and from CCSD to CC3 or CCSDT. Little or no improvement of the polarizabilities and no improvement of the hyperpolarizabilities are seen when going from CCS to CC2. The CCSD results represent a significant improvement over CCS and CC2 but are again surpassed by the CC3 results which agree very well with the FCI values. The relative error for the static polarizability at the CC3 level is 0.11% for Ne and, respectively, 0.16% and 0.20% for αxx and αzz of HF. For βzzz and βzxx the errors are 0.50% and 1.7%, respectively. Only in the challenging case of BH does CCSDT improve the CC3 values. The dispersion for the polarizabilities and hyperpolarizabilities is predicted with increasing accuracy in the CCS-CC2-CCSD-CC3 sequence as expected from the increasing accuracy of the electronic excitation energies. For all molecules the effect of orbital relaxation has been investigated for the static properties. The inclusion of orbital relaxation gives results that are somewhat different from the unrelaxed results but are in general no improvement.

  11. Design and performance of a fiber array coupled multi-channel photon counting, 3D imaging, airborne lidar system

    NASA Astrophysics Data System (ADS)

    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.

  12. Two chaos synchronization schemes and public-channel message transmission in a mutually coupled semiconductor lasers system

    NASA Astrophysics Data System (ADS)

    Jiang, Ning; Pan, Wei; Yan, Lianshan; Luo, Bin; Yang, Lei; Xiang, Shuiying; Zheng, Di

    2009-06-01

    Chaos synchronization and message transmission of a mutually coupled system consisting of two semiconductor lasers (SLs) and a partially transparent mirror (PTM) in between are investigated theoretically. Analytical results show that two types of chaos synchronization schemes, named as isochronal synchronization (IS) and leader/laggard synchronization (LLS), can be achieved by adjusting the reflectivity and position of PTM. By establishing SIMULINK model, numerical simulations illustrate that as the PTM is positioned at the center of two lasers, IS is available when the reflectivity of PTM is moderate. The LLS is achieved when the reflectivity of PTM equals to 0.5, which means feedback strength equals to coupling strength. Its lag time is just determined by the difference of feedback delay time. The investigations of mutual chaos pass filtering (MCPF) effects and the secure chaotic communication simulations indicate that IS allows real-time bidirectional message transmission on a public-channel, while LLS can achieve higher security chaotic communication by using its lag time as cryptography key. The demonstrated system can be used as a rudiment of array chaos communications system.

  13. Calculation of coupling to slow and fast waves in the LHRF from phased waveguide arrays

    SciTech Connect

    Pinsker, R.I.; Duvall, R.E.; Fortgang, C.M.; Colestock, P.L.

    1986-04-01

    A previously reported algorithm for solving the problem of coupling electromagnetic energy in the LHRF from a phased array of identical rectangular waveguides to a plane-stratified, magnetized cold plasma is numerically implemented. The resulting computer codes are sufficiently general to allow for an arbitrary number of waveguides with finite dimensions in both poloidal and toroidal directions, and are thus capable of computing coupling to both slow and fast waves in the plasma. Some of the details of the implementation and the extension of the algorithm to allow study of the Fourier spectrum of slow and fast waves launched by the array are discussed. Good agreement is found with previously reported, less general work for the slow wave launching case. The effect of phasing multirow arrays in the poloidal direction is studied, and an asymmetry between phasing 'up' and 'down' is found that persists in the case where the plasma adjacent to the array is uniform. A 4 x 3 array designed to launch fast waves of high phase velocity is studied. By using the optimal poloidal phasing, low reflection coefficients (absolute value of R/sup 2/ less than or equal to 20%) are found under some not unrealistic edge plasma conditions, but most of the input power is trapped in the outermost layer of the plasma. Implications of our results for fast wave current drive experiments are discussed.

  14. Dynamical coupling of plasmons and molecular excitations by hybrid quantum/classical calculations: time-domain approach.

    PubMed

    Sakko, Arto; Rossi, Tuomas P; Nieminen, Risto M

    2014-08-01

    The presence of plasmonic material influences the optical properties of nearby molecules in untrivial ways due to the dynamical plasmon-molecule coupling. We combine quantum and classical calculation schemes to study this phenomenon in a hybrid system that consists of a Na(2) molecule located in the gap between two Au/Ag nanoparticles. The molecule is treated quantum-mechanically with time-dependent density-functional theory, and the nanoparticles with quasistatic classical electrodynamics. The nanoparticle dimer has a plasmon resonance in the visible part of the electromagnetic spectrum, and the Na(2) molecule has an electron-hole excitation in the same energy range. Due to the dynamical interaction of the two subsystems the plasmon and the molecular excitations couple, creating a hybridized molecular-plasmon excited state. This state has unique properties that yield e.g. enhanced photoabsorption compared to the freestanding Na(2) molecule. The computational approach used enables decoupling of the mutual plasmon-molecule interaction, and our analysis verifies that it is not legitimate to neglect the back coupling effect when describing the dynamical interaction between plasmonic material and nearby molecules. Time-resolved analysis shows nearly instantaneous formation of the coupled state, and provides an intuitive picture of the underlying physics. PMID:25028486

  15. Source-Coupled, N-Channel, JFET-Based Digital Logic Gate Structure Using Resistive Level Shifters

    NASA Technical Reports Server (NTRS)

    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.

  16. Knockout of the BK β4-subunit promotes a functional coupling of BK channels and ryanodine receptors that mediate a fAHP-induced increase in excitability.

    PubMed

    Wang, Bin; Bugay, Vladislav; Ling, Ling; Chuang, Hui-Hsui; Jaffe, David B; Brenner, Robert

    2016-08-01

    BK channels are large-conductance calcium- and voltage-activated potassium channels with diverse properties. Knockout of the accessory BK β4-subunit in hippocampus dentate gyrus granule neurons causes BK channels to change properties from slow-gated type II channels to fast-gated type I channels that sharpen the action potential, increase the fast afterhyperpolarization (fAHP) amplitude, and increase spike frequency. Here we studied the calcium channels that contribute to fast-gated BK channel activation and increased excitability of β4 knockout neurons. By using pharmacological blockers during current-clamp recording, we find that BK channel activation during the fAHP is dependent on ryanodine receptor activation. In contrast, L-type calcium channel blocker (nifedipine) affects the BK channel-dependent repolarization phase of the action potential but has no effect on the fAHP. Reducing BK channel activation during the repolarization phase with nifedipine, or during the fAHP with ryanodine, indicated that it is the BK-mediated increase of the fAHP that confers proexcitatory effects. The proexcitatory role of the fAHP was corroborated using dynamic current clamp. Increase or decrease of the fAHP amplitude during spiking revealed an inverse relationship between fAHP amplitude and interspike interval. Finally, we show that the seizure-prone ryanodine receptor gain-of-function (R2474S) knockin mice have an unaltered repolarization phase but larger fAHP and increased AP frequency compared with their control littermates. In summary, these results indicate that an important role of the β4-subunit is to reduce ryanodine receptor-BK channel functional coupling during the fAHP component of the action potential, thereby decreasing excitability of dentate gyrus neurons. PMID:27146987

  17. User's guide for the computer code COLTS for calculating the coupled laminar and turbulent flow over a Jovian entry probe

    NASA Technical Reports Server (NTRS)

    Kumar, A.; Graeves, R. A.

    1980-01-01

    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.

  18. Convergent-close-coupling calculations for excitation and ionization processes of electron-hydrogen collisions in Debye plasmas

    SciTech Connect

    Zammit, Mark C.; Fursa, Dmitry V.; Bray, Igor

    2010-11-15

    Electron-hydrogen scattering in weakly coupled hot-dense plasmas has been investigated using the convergent-close-coupling method. The Yukawa-type Debye-Hueckel potential has been used to describe the plasma screening effects. The target structure, excitation dynamics, and ionization process change dramatically as the screening is increased. Excitation cross sections for the 1s{yields}2s,2p,3s,3p,3d and 2s{yields}2p,3s,3p,3d transitions and total and total ionization cross sections for the scattering from the 1s and 2s states are presented. Calculations cover the energy range from thresholds to high energies (250 eV) for various Debye lengths. We find that as the screening increases, the excitation and total cross sections decrease, while the total ionization cross sections increase.

  19. Energy-dependent target widths in a coupled-channel scattering study

    SciTech Connect

    Canton, L.; Fraser, P. R.; Svenne, J. P.; Amos, K.; Knijff, D. van der; Karataglidis, S.

    2011-04-15

    The question of how the scattering cross section changes when the spectra of the colliding nuclei have low-excitation particle-emitting resonances is explored using a multichannel algebraic scattering method. As a test case, the particle-unstable nucleus {sup 8}Be has been considered as a target. Nucleon-nucleus scattering cross sections, as well as the spectra of the compound nuclei formed, have been determined from calculations that consider, as well as those that disregard, particle-emission widths of the target nuclear states. The resonant character of the unstable excited states introduces a problem because the low-energy tails of these resonances can intrude into the subthreshold, bound-state region. This unphysical behavior needs to be corrected by modifying, in an energy-dependent way, the shape of the target resonances from the usual Lorentzian form. The resonance function must smoothly reach zero at the elastic threshold. We explore herein a way of achieving this condition.

  20. Method for coupling two-dimensional to three-dimensional discrete ordinates calculations

    SciTech Connect

    Thompson, J.L.; Emmett, M.B.; Rhoades, W.A.; Dodds, H.L. Jr.

    1985-01-01

    A three-dimensional (3-D) discrete ordinates transport code, TORT, has been developed at the Oak Ridge National Laboratory for radiation penetration studies. It is not feasible to solve some 3-D penetration problems with TORT, such as a building located a large distance from a point source, because (1) the discretized 3-D problem is simply too big to fit on the computer or (2) the computing time (and corresponding cost) is prohibitive. Fortunately, such problems can be solved with a hybrid approach by coupling a two-dimensional (2-D) description of the point source, which is assumed to be azimuthally symmetric, to a 3-D description of the building, the region of interest. The purpose of this paper is to describe this hybrid methodology along with its implementation and evaluation in the DOTTOR (Discrete Ordinates to Three-dimensional Oak Ridge Transport) code.

  1. Coupled generator and combustor performance calculations for potential early commercial MHD power plants

    NASA Technical Reports Server (NTRS)

    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.

  2. Monte Carlo calculations of the optical coupling between bismuth germanate crystals and photomultiplier tubes

    SciTech Connect

    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.

  3. A novel GABAergic action mediated by functional coupling between GABAB-like receptor and two different high-conductance K+ channels in cricket Kenyon cells.

    PubMed

    Nakamura, Atsunao; Yoshino, Masami

    2013-04-01

    The γ-aminobutyric acid type B (GABA(B)) receptor has been shown to attenuate high-voltage-activated Ca(2+) currents and enhance voltage-dependent or inwardly rectifying K(+) currents in a variety of neurons. In this study, we report a novel coupling of GABA(B)-like receptor with two different high-conductance K(+) channels, Na(+)-activated K(+) (K(Na)) channel and Ca(2+)-activated K(+) (K(Ca)) channel, in Kenyon cells isolated from the mushroom body of the cricket brain. Single-channel activities of K(Na) and K(Ca) channels in response to bath applications of GABA and the GABA(B)-specific agonist SKF97541 were recorded with the cell-attached patch configuration. The open probability (P(o)) of both K(Na) and K(Ca) channels was found to be increased by bath application of GABA, and this increase in Po was antagonized by coapplication of the GABAB antagonist CGP54626, suggesting that GABA(B)-like receptors mediate these actions. Similarly, GABA(B)-specific agonist SKF97541 increased the Po of both K(Na) and K(Ca) channels. Perforated-patch recordings using β-escin further revealed that SKF97541 increased the amplitude of the outward currents elicited by step depolarizations. Under current-clamp conditions, SKF97541 decreased the firing frequency of spontaneous action potential (AP) and changed the AP waveform. The amplitude and duration of AP were decreased, whereas the afterhyperpolarization of AP was increased. Resting membrane potential, however, was not significantly altered by SKF97541. Taken together, these results suggest that GABA(B)-like receptor is functionally coupled with both K(Na) and K(Ca) channels and this coupling mechanism may serve to prevent AP formation and limit excitatory synaptic input. PMID:23303861

  4. Modeling coupled blast/structure interaction with Zapotec, benchmark calculations for the Conventional Weapon Effects Backfill (CONWEB) tests.

    SciTech Connect

    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

  5. Simplified calculation of wave-coupling between lines in high-speed integrated circuits

    NASA Technical Reports Server (NTRS)

    Matthaei, George L.; Long, Stephen I.; Shu, Jeff C.-H.

    1990-01-01

    The construction of time-domain solutions by the superposition of modes is explained for the general case, which may not have any symmetry in the lines or terminations. This simplified method requires that the logic-gate terminal impedances be approximated by linear effective resistances that can be adequately determined by SPICE analysis of the actual logic gates. Several examples of results of crosstalk calculations made by the simplified method are presented and compared with corresponding results obtained using the SPICE transmission-line methods of Tripathi and Rettig (1985) along with full SPICE models of the logic gates. The simplified approach is shown to give satisfactory agreement for most purposes.

  6. Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations.

    PubMed

    Homeyer, Nadine; Ioannidis, Harris; Kolarov, Felix; Gauglitz, Günter; Zikos, Christos; Kolocouris, Antonios; Gohlke, Holger

    2016-01-25

    The development of novel anti-influenza drugs is of great importance because of the capability of influenza viruses to occasionally cross interspecies barriers and to rapidly mutate. One class of anti-influenza agents, aminoadamantanes, including the drugs amantadine and rimantadine now widely abandoned due to virus resistance, bind to and block the pore of the transmembrane domain of the M2 proton channel (M2TM) of influenza A. Here, we present one of the still rare studies that interprets thermodynamic profiles from isothermal titration calorimetry (ITC) experiments in terms of individual energy contributions to binding, calculated by the computationally inexpensive implicit solvent/implicit membrane molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) approach, for aminoadamantane compounds binding to M2TM of the avian "Weybridge" strain. For all eight pairs of aminoadamantane compounds considered, the trend of the predicted relative binding free energies and their individual components, effective binding energies and changes in the configurational entropy, agrees with experimental measures (ΔΔG, ΔΔH, TΔΔS) in 88, 88, and 50% of the cases. In addition, information yielded by the MM-PBSA approach about determinants of binding goes beyond that available in component quantities (ΔH, ΔS) from ITC measurements. We demonstrate how one can make use of such information to link thermodynamic profiles from ITC with structural causes on the ligand side and, ultimately, to guide decision making in lead optimization in a prospective manner, which results in an aminoadamantane derivative with improved binding affinity against M2TM(Weybridge). PMID:26690735

  7. A simplified spherical harmonic method for coupled electron-photon transport calculations

    SciTech Connect

    Josef, J.A.

    1997-12-01

    In this thesis the author has developed a simplified spherical harmonic method (SP{sub N} method) and associated efficient solution techniques for 2-D multigroup electron-photon transport calculations. The SP{sub N} method has never before been applied to charged-particle transport. He has performed a first time Fourier analysis of the source iteration scheme and the P{sub 1} diffusion synthetic acceleration (DSA) scheme applied to the 2-D SP{sub N} equations. The theoretical analyses indicate that the source iteration and P{sub 1} DSA schemes are as effective for the 2-D SP{sub N} equations as for the 1-D S{sub N} equations. In addition, he has applied an angular multigrid acceleration scheme, and computationally demonstrated that it performs as well as for the 2-D SP{sub N} equations as for the 1-D S{sub N} equations. It has previously been shown for 1-D S{sub N} calculations that this scheme is much more effective than the DSA scheme when scattering is highly forward-peaked. The author has investigated the applicability of the SP{sub N} approximation to two different physical classes of problems: satellite electronics shielding from geomagnetically trapped electrons, and electron beam problems.

  8. Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H2O@C60.

    PubMed

    Felker, Peter M; Bačić, Zlatko

    2016-05-28

    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. PMID:27250272

  9. Communication: Quantum six-dimensional calculations of the coupled translation-rotation eigenstates of H2O@C60

    NASA Astrophysics Data System (ADS)

    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.

  10. Hillslope-channel coupling in a steep Hawaiian catchment accelerates erosion rates over 100-fold

    NASA Astrophysics Data System (ADS)

    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

  11. Long-range coupling between the extracellular gates and the intracellular ATP binding domains of multidrug resistance protein pumps and cystic fibrosis transmembrane conductance regulator channels.

    PubMed

    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.-Wei, S., Roessler, B. C., Icyuz, M., Chauvet, S., Tao, B., Hartman IV, J. L., Kirk, K. L. Long-range coupling between the extracellular gates and the intracellular ATP binding domains of multidrug resistance protein pumps and cystic fibrosis transmembrane conductance regulator channels. PMID:26606940

  12. Experimental Measurements and Density Functional Theory Calculations of Continuum Lowering in Strongly Coupled Plasmas

    NASA Astrophysics Data System (ADS)

    Vinko, Sam

    2014-10-01

    An accurate description of the ionization potential depression (IPD) of ions in plasmas due to their interaction with the environment is a fundamental problem in plasma physics, playing a key role in determining the ionization balance, charge state distribution, opacity and plasma equation of state. Here I present the first experimental investigation of the IPD as a function of ionic charge state in a range of dense Mg, Al and Si plasmas, using the Linac Coherent Light Source X-ray free-electron laser. The measurements show significantly larger IPDs than are predicted by the most commonly used models, such as that of Stewart-Pyatt, or the ion-sphere model of Zimmerman-More. Instead, plasma simulations using finite-temperature density functional theory with excited-state projector augmented-wave potentials show excellent agreement with the experimental results and explain the stronger-than-expected continuum lowering through the electronic structure of the valence states in these strong-coupling conditions, which retain much of their atomic characteristics close to the ion core regions. These results have a profound impact on the understanding and modelling of plasmas over a wide range of warm- and hot-dense matter conditions.

  13. A new, coupled transport-diffusion method for radiative transfer calculations

    SciTech Connect

    Wollaber, A. B.; Warsa, J. S.

    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)

  14. Calculation of Coupled Vibroacoustics Response Estimates from a Library of Available Uncoupled Transfer Function Sets

    NASA Technical Reports Server (NTRS)

    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.

  15. Dominant ferromagnetic coupling over antiferromagnetic in Ni doped ZnO: First-principles calculations

    NASA Astrophysics Data System (ADS)

    Haq, Bakhtiar Ul; Ahmed, Rashid; Abdellatif, Galila; Shaari, Amiruddin; Butt, Faheem K.; Kanoun, Mohammed Benali; Goumri-Said, Souraya

    2016-02-01

    The low magnetic moment (MM) in diluted magnetic semiconductors (DMS) at low impurity doping levels has triggered considerable research into condensed magnetic semiconductors (CMS).This work reports an ab-initio investigation of the electronic structures and magnetic properties of ZnO in a zinc-blende (ZB) structure doped with nickel ions. Ni-doped ZnO-based DMS and CMS exhibit a dominance of ferromagnetic coupling over antiferromagnetic. A robust increase in the magnetization has been observed as a function of Ni impurity levels. This material favors short-range magnetic interactions at the ground state, suggesting that the observed ferromagnetism is defined by the double exchange mechanism. The spin-polarized density of states (DOS) of Ni-doped ZnO characterizes it as half-metallic with a considerable energy gap for up-spin components and as metallic for-down spins. Half-metallic Ni:ZnO based magnetic semiconductors with high magnetization are expected to have potential applications in spintronics.

  16. Four-way coupled simulations of small particles in turbulent channel flow: The effects of particle shape and Stokes number

    SciTech Connect

    Zhao, F.; Wachem, B. G. M. van; George, W. K.

    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

  17. Four-way coupled simulations of small particles in turbulent channel flow: The effects of particle shape and Stokes number

    NASA Astrophysics Data System (ADS)

    Zhao, F.; George, W. K.; van Wachem, B. G. M.

    2015-08-01

    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 (Reτ = 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

  18. Comparison of Schroedinger and Dirac coupled-channels analyses of the sup 28 Si( p , p prime ) sup 28 Si reaction at 500 MeV

    SciTech Connect

    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. Serin Physics Laboratory, Rutgers University, Piscataway, NJ School of Physics and Astronomy, University of Minnesota, Minneapolis, MN Los Alamos Meson Physics Facility, Los Alamos National Laboratory, Los Alamos, NM )

    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.

  19. G-protein coupled receptor 18 (GPR18) in channel catfish: Expression analysis and efficacy as immunostimulant against Aeromonas hydrophila infection

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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...

  20. Close-coupling calculations of fine-structure excitation of Ne II due to H and electron collisions

    NASA Astrophysics Data System (ADS)

    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.

  1. Determining the anisotropic exchange coupling of CrO2 via first-principles density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Sims, H.; Oset, S. J.; Butler, W. H.; MacLaren, James M.; Marsman, Martijn

    2010-06-01

    We report a study of the anisotropic exchange interactions in bulk CrO2 calculated from first principles within density functional theory (DFT) [W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965)10.1103/PhysRev.140.A1133]. We determine the exchange coupling energies, using both the experimental lattice parameters and those obtained within DFT, within a modified Heisenberg model Hamiltonian in two ways. We employ a supercell method in which certain spins within a cell are rotated and the energy dependence is calculated and a spin-spiral method that modifies the periodic boundary conditions of the problem to allow for an overall rotation of the spins between unit cells. Using the results from each of these methods, we calculate the spin-wave stiffness constant D from the exchange energies using the magnon dispersion relation. We employ a Monte Carlo method to determine the DFT-predicted Curie temperature from these calculated energies and compare with accepted values. Finally, we offer an evaluation of the accuracy of the DFT-based methods and suggest implications of the competing ferromagnetic and antiferromagnetic interactions.

  2. Natural and synthetic modulators of SK (Kca2) potassium channels inhibit magnesium-dependent activity of the kinase-coupled cation channel TRPM7

    PubMed Central

    Chubanov, V; Mederos y Schnitzler, M; Meißner, M; Schäfer, S; Abstiens, K; Hofmann, T; Gudermann, T

    2012-01-01

    BACKGROUND AND PURPOSE Transient receptor potential cation channel subfamily M member 7 (TRPM7) is a bifunctional protein comprising a TRP ion channel segment linked to an α-type protein kinase domain. TRPM7 is essential for proliferation and cell growth. Up-regulation of TRPM7 function is involved in anoxic neuronal death, cardiac fibrosis and tumour cell proliferation. The goal of this work was to identify non-toxic inhibitors of the TRPM7 channel and to assess the effect of blocking endogenous TRPM7 currents on the phenotype of living cells. EXPERIMENTAL APPROACH We developed an aequorin bioluminescence-based assay of TRPM7 channel activity and performed a hypothesis-driven screen for inhibitors of the channel. The candidates identified were further assessed electrophysiologically and in cell biological experiments. KEY RESULTS TRPM7 currents were inhibited by modulators of small conductance Ca2+-activated K+ channels (KCa2.1–2.3; SK) channels, including the antimalarial plant alkaloid quinine, CyPPA, dequalinium, NS8593, SKA31 and UCL 1684. The most potent compound NS8593 (IC50 1.6 µM) specifically targeted TRPM7 as compared with other TRP channels, interfered with Mg2+-dependent regulation of TRPM7 channel and inhibited the motility of cultured cells. NS8593 exhibited full and reversible block of native TRPM7-like currents in HEK 293 cells, freshly isolated smooth muscle cells, primary podocytes and ventricular myocytes. CONCLUSIONS AND IMPLICATIONS This study reveals a tight overlap in the pharmacological profiles of TRPM7 and KCa2.1–2.3 channels. NS8593 acts as a negative gating modulator of TRPM7 and is well-suited to study functional features and cellular roles of endogenous TRPM7. PMID:22242975

  3. Expression of a Diverse Array of Ca2+-Activated K+ Channels (SK1/3, IK1, BK) that Functionally Couple to the Mechanosensitive TRPV4 Channel in the Collecting Duct System of Kidney.

    PubMed

    Li, Yue; Hu, Hongxiang; Butterworth, Michael B; Tian, Jin-Bin; Zhu, Michael X; O'Neil, Roger G

    2016-01-01

    The voltage- and Ca2+-activated, large conductance K+ channel (BK, maxi-K) is expressed in the collecting duct system of kidney where it underlies flow- and Ca2+-dependent K+ excretion. To determine if other Ca2+-activated K+ channels (KCa) may participate in this process, mouse kidney and the K+-secreting mouse cortical collecting duct (CCD) cell line, mCCDcl1, were assessed for TRPV4 and KCa channel expression and cross-talk. qPCR mRNA analysis and immunocytochemical staining demonstrated TRPV4 and KCa expression in mCCDcl1 cells and kidney connecting tubule (CNT) and CCD. Three subfamilies of KCa channels were revealed: the high Ca2+-binding affinity small-conductance SK channels, SK1and SK3, the intermediate conductance channel, IK1, and the low Ca2+-binding affinity, BK channel (BKα subunit). Apparent expression levels varied in CNT/CCD where analysis of CCD principal cells (PC) and intercalated cells (IC) demonstrated differential staining: SK1:PCIC, IK1:PC>IC, BKα:PC = IC, and TRPV4:PC>IC. Patch clamp analysis and fluorescence Ca2+ imaging of mCCDcl1 cells demonstrated potent TRPV4-mediated Ca2+ entry and strong functional cross-talk between TRPV4 and KCa channels. TRPV4-mediated Ca2+ influx activated each KCa channel, as evidenced by selective inhibition of KCa channels, with each active KCa channel enhancing Ca2+ entry (due to membrane hyperpolarization). Transepithelial electrical resistance (TEER) analysis of confluent mCCDcl1 cells grown on permeable supports further demonstrated this cross-talk where TRPV4 activation induce a decrease in TEER which was partially restored upon selective inhibition of each KCa channel. It is concluded that SK1/SK3 and IK1 are highly expressed along with BKα in CNT and CCD and are closely coupled to TRPV4 activation as observed in mCCDcl1 cells. The data support a model in CNT/CCD segments where strong cross talk between TRPV4-mediated Ca2+ influx and each KCa channel leads to enhance Ca2+ entry which

  4. Expression of a Diverse Array of Ca2+-Activated K+ Channels (SK1/3, IK1, BK) that Functionally Couple to the Mechanosensitive TRPV4 Channel in the Collecting Duct System of Kidney

    PubMed Central

    Li, Yue; Hu, Hongxiang; Butterworth, Michael B.; Tian, Jin-Bin; Zhu, Michael X.; O’Neil, Roger G.

    2016-01-01

    The voltage- and Ca2+-activated, large conductance K+ channel (BK, maxi-K) is expressed in the collecting duct system of kidney where it underlies flow- and Ca2+-dependent K+ excretion. To determine if other Ca2+-activated K+ channels (KCa) may participate in this process, mouse kidney and the K+-secreting mouse cortical collecting duct (CCD) cell line, mCCDcl1, were assessed for TRPV4 and KCa channel expression and cross-talk. qPCR mRNA analysis and immunocytochemical staining demonstrated TRPV4 and KCa expression in mCCDcl1 cells and kidney connecting tubule (CNT) and CCD. Three subfamilies of KCa channels were revealed: the high Ca2+-binding affinity small-conductance SK channels, SK1and SK3, the intermediate conductance channel, IK1, and the low Ca2+-binding affinity, BK channel (BKα subunit). Apparent expression levels varied in CNT/CCD where analysis of CCD principal cells (PC) and intercalated cells (IC) demonstrated differential staining: SK1:PCIC, IK1:PC>IC, BKα:PC = IC, and TRPV4:PC>IC. Patch clamp analysis and fluorescence Ca2+ imaging of mCCDcl1 cells demonstrated potent TRPV4-mediated Ca2+ entry and strong functional cross-talk between TRPV4 and KCa channels. TRPV4-mediated Ca2+ influx activated each KCa channel, as evidenced by selective inhibition of KCa channels, with each active KCa channel enhancing Ca2+ entry (due to membrane hyperpolarization). Transepithelial electrical resistance (TEER) analysis of confluent mCCDcl1 cells grown on permeable supports further demonstrated this cross-talk where TRPV4 activation induce a decrease in TEER which was partially restored upon selective inhibition of each KCa channel. It is concluded that SK1/SK3 and IK1 are highly expressed along with BKα in CNT and CCD and are closely coupled to TRPV4 activation as observed in mCCDcl1 cells. The data support a model in CNT/CCD segments where strong cross talk between TRPV4-mediated Ca2+ influx and each KCa channel leads to enhance Ca2+ entry which

  5. G-protein-coupled receptor regulation of P2X1 receptors does not involve direct channel phosphorylation

    PubMed Central

    2004-01-01

    P2X1 receptors for ATP are ligand-gated cation channels, which mediate smooth muscle contraction, contribute to blood clotting and are co-expressed with a range of GPCRs (G-protein-coupled receptors). Stimulation of Gαq-coupled mGluR1α (metabotropic glutamate receptor 1α), P2Y1 or P2Y2 receptors co-expressed with P2X1 receptors in Xenopus oocytes evoked calcium-activated chloride currents (IClCa) and potentiated subsequent P2X1-receptor-mediated currents by up to 250%. The mGluR1α-receptor-mediated effects were blocked by the phospholipase C inhibitor U-73122. Potentiation was mimicked by treatment with the phor-bol ester PMA. P2X receptors have a conserved intracellular PKC (protein kinase C) site; however, GPCR- and PMA-mediated potentiation was still observed with point mutants in which this site was disrupted. Similarly, the potentiation by GPCRs or PMA was unaffected by chelating the intracellular calcium rise with BAPTA/AM [bis(o-aminophenoxy)ethane-N,N,N′,N′-tetra-acetic acid tetrakis-(acetoxymethyl ester)] or the PKC inhibitors Ro-32-0432 and bisindolylmaleimide I, suggesting that the regulation does not involve a calcium-sensitive form of PKC. However, both GPCR and PMA potentiation were blocked by the kinase inhibitor staurosporine. Potentiation by phorbol esters was recorded in HEK-293 cells expressing P2X1 receptors, and radiolabelling of phosphorylated proteins in these cells demonstrated that P2X1 receptors are basally phosphorylated and that this level of phosphorylation is unaffected by phorbol ester treatment. This demonstrates that P2X1 regulation does not result directly from phosphorylation of the channel, but more likely by a staurosporine-sensitive phosphorylation of an accessory protein in the P2X1 receptor complex and suggests that in vivo fine-tuning of P2X1 receptors by GPCRs may contribute to cardiovascular control and haemostasis. PMID:15144237

  6. Coupled left-shift of Nav channels: modeling the Na⁺-loading and dysfunctional excitability of damaged axons.

    PubMed

    Boucher, Pierre-Alexandre; Joós, Béla; Morris, Catherine E

    2012-10-01

    Injury to neural tissue renders voltage-gated Na⁺ (Nav) channels leaky. Even mild axonal trauma initiates Na⁺-loading, leading to secondary Ca²⁺-loading and white matter degeneration. The nodal isoform is Nav1.6 and for Nav1.6-expressing HEK-cells, traumatic whole cell stretch causes an immediate tetrodotoxin-sensitive Na⁺-leak. In stretch-damaged oocyte patches, Nav1.6 current undergoes damage-intensity dependent hyperpolarizing- (left-) shifts, but whether left-shift underlies injured-axon Nav-leak is uncertain. Nav1.6 inactivation (availability) is kinetically limited by (coupled to) Nav activation, yielding coupled left-shift (CLS) of the two processes: CLS should move the steady-state Nav1.6 "window conductance" closer to typical firing thresholds. Here we simulated excitability and ion homeostasis in free-running nodes of Ranvier to assess if hallmark injured-axon behaviors--Na⁺-loading, ectopic excitation, propagation block--would occur with Nav-CLS. Intact/traumatized axolemma ratios were varied, and for some simulations Na/K pumps were included, with varied in/outside volumes. We simulated saltatory propagation with one mid-axon node variously traumatized. While dissipating the [Na⁺] gradient and hyperactivating the Na/K pump, Nav-CLS generated neuropathic pain-like ectopic bursts. Depending on CLS magnitude, fraction of Nav channels affected, and pump intensity, tonic or burst firing or nodal inexcitability occurred, with [Na⁺] and [K⁺] fluctuating. Severe CLS-induced inexcitability did not preclude Na⁺-loading; in fact, the steady-state Na⁺-leaks elicited large pump currents. At a mid-axon node, mild CLS perturbed normal anterograde propagation, and severe CLS blocked saltatory propagation. These results suggest that in damaged excitable cells, Nav-CLS could initiate cellular deterioration with attendant hyper- or hypo-excitability. Healthy-cell versions of Nav-CLS, however, could contribute to physiological rhythmic firing. PMID

  7. 2-Aminoethoxydiphenyl borate blocks electrical coupling and inhibits voltage-gated K+ channels in guinea pig arteriole cells.

    PubMed

    Ma, Ke-Tao; Guan, Bing-Cai; Yang, Yu-Qin; Nuttall, Alfred L; Jiang, Zhi-Gen

    2011-01-01

    2-Aminoethoxydiphenyl borate (2-APB) analogs are potentially better vascular gap junction blockers than others widely used, but they remain to be characterized. Using whole cell and intracellular recording techniques, we studied the actions of 2-APB and its potent analog diphenylborinic anhydride (DPBA) on vascular smooth muscle cells (VSMCs) and endothelial cells in situ of or dissociated from arteriolar segments of the cochlear spiral modiolar artery, brain artery, and mesenteric artery. We found that both 2-APB and DPBA reversibly suppressed the input conductance (G(input)) of in situ VSMCs (IC(50) ≈ 4-8 μM). Complete electrical isolation of the recorded VSMC was achieved at 100 μM. A similar gap junction blockade was observed in endothelial cell tubules of the spiral modiolar artery. Similar to the action of 18β-glycyrrhetinic acid (18β-GA), 2-APB and DPBA depolarized VSMCs. In dissociated VSMCs, 2-APB and DPBA inhibited the delayed rectifier K(+) current (I(K)) with an IC(50) of ∼120 μM in the three vessels but with no significant effect on G(input) or the current-voltage relation between -140 and -40 mV. 2-APB inhibition of I(K) was more pronounced at potentials of ≤20 mV than at +40 mV and more marked on the fast component than on the slow component, which was mimicked by 4-aminopyridine but not by tetraethylammonium, nitrendipine, or charybdotoxin. In contrast, 18β-GA caused a linear inhibition of I(K) between 0 to +40 mV, which was similar to the action of tetraethylammonium or charybdotoxin. Finally, the 2-APB-induced inhibition of electrical coupling and I(K) was not affected by the inositol 1,4,5-trisphosphate receptor antagonist xestospongin C. We conclude that 2-APB analogs are a class of potent and reversible vascular gap junction blockers with a weak side effect of voltage-gated K(+) channel inhibition. They could be gap junction blockers superior to 18β-GA only when Ca(2+)-actived K(+) channel inhibition by the latter is a concern but

  8. Channel capacities of an exactly solvable spin-star system

    NASA Astrophysics Data System (ADS)

    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.

  9. Channel capacities of an exactly solvable spin-star system

    SciTech Connect

    Arshed, Nigum; Toor, A. H.; Lidar, Daniel A.

    2010-06-15

    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.

  10. KANTBP 2.0: New version of a program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

    NASA Astrophysics Data System (ADS)

    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

  11. Spin-orbit-resolved static polarizabilities of group-13 atoms: Four-component relativistic configuration interaction and coupled cluster calculations

    SciTech Connect

    Fleig, Timo

    2005-11-15

    This study reports static electric dipole polarizabilities of the group 13 atoms in their lowest J=(1/2),(3/2) states including resolution of the property in the corresponding M{sub J} components. The polarizabilities are obtained by a numerical finite-field technique applying weak external electric fields. Special relativity is accounted for in the four-component Dirac framework. Two large-scale configuration interaction programs which can be applied either including or neglecting spin-dependent terms in the Dirac Hamiltonian, respectively, are used for the treatment of dynamic electron correlation. Coupled cluster calculations are performed for obtaining highly accurate J=(1/2) ground-state polarizabilities and for calibrating the configuration interaction calculations. The heavier atoms show large differences in the properties for different J states, and the effect of spin-orbit coupling is elucidated by separating it off from scalar relativistic contributions. The impact of spin-orbit interaction is also demonstrated for polarizability anisotropy components.

  12. Dynamical coupling of plasmons and molecular excitations by hybrid quantum/classical calculations: time-domain approach

    NASA Astrophysics Data System (ADS)

    Sakko, Arto; Rossi, Tuomas P.; Nieminen, Risto M.

    2014-08-01

    The presence of plasmonic material influences the optical properties of nearby molecules in untrivial ways due to the dynamical plasmon-molecule coupling. We combine quantum and classical calculation schemes to study this phenomenon in a hybrid system that consists of a Na2 molecule located in the gap between two Au/Ag nanoparticles. The molecule is treated quantum-mechanically with time-dependent density-functional theory, and the nanoparticles with quasistatic classical electrodynamics. The nanoparticle dimer has a plasmon resonance in the visible part of the electromagnetic spectrum, and the Na2 molecule has an electron-hole excitation in the same energy range. Due to the dynamical interaction of the two subsystems the plasmon and the molecular excitations couple, creating a hybridized molecular-plasmon excited state. This state has unique properties that yield e.g. enhanced photoabsorption compared to the freestanding Na2 molecule. The computational approach used enables decoupling of the mutual plasmon-molecule interaction, and our analysis verifies that it is not legitimate to neglect the backcoupling effect when describing the dynamical interaction between plasmonic material and nearby molecules. Time-resolved analysis shows nearly instantaneous formation of the coupled state, and provides an intuitive picture of the underlying physics.

  13. A simplified spherical harmonic method for coupled electron-photon transport calculations

    SciTech Connect

    Josef, J.A.

    1996-12-01

    In this thesis we have developed a simplified spherical harmonic method (SP{sub N} method) and associated efficient solution techniques for 2-D multigroup electron-photon transport calculations. The SP{sub N} method has never before been applied to charged-particle transport. We have performed a first time Fourier analysis of the source iteration scheme and the P{sub 1} diffusion synthetic acceleration (DSA) scheme applied to the 2-D SP{sub N} equations. Our theoretical analyses indicate that the source iteration and P{sub 1} DSA schemes are as effective for the 2-D SP{sub N} equations as for the 1-D S{sub N} equations. Previous analyses have indicated that the P{sub 1} DSA scheme is unstable (with sufficiently forward-peaked scattering and sufficiently small absorption) for the 2-D S{sub N} equations, yet is very effective for the 1-D S{sub N} equations. In addition, we have applied an angular multigrid acceleration scheme, and computationally demonstrated that it performs as well for the 2-D SP{sub N} equations as for the 1-D S{sub N} equations. It has previously been shown for 1-D S{sub N} calculations that this scheme is much more effective than the DSA scheme when scattering is highly forward-peaked. We have investigated the applicability of the SP{sub N} approximation to two different physical classes of problems: satellite electronics shielding from geomagnetically trapped electrons, and electron beam problems. In the space shielding study, the SP{sub N} method produced solutions that are accurate within 10% of the benchmark Monte Carlo solutions, and often orders of magnitude faster than Monte Carlo. We have successfully modeled quasi-void problems and have obtained excellent agreement with Monte Carlo. We have observed that the SP{sub N} method appears to be too diffusive an approximation for beam problems. This result, however, is in agreement with theoretical expectations.

  14. Large-eddy simulation of coupled turbulence, free surface, and sand wave evolution in an open channel

    NASA Astrophysics Data System (ADS)

    Khosronejad, A.; Sotiropoulos, F.

    2013-12-01

    We develop and validate a coupled 3D numerical model for carrying out three-phase large-eddy simulations of turbulence, free-surface, and sand waves-bed morphodynamics under live bed conditions. We employ the Fluid-Structure Interaction Curvilinear Immersed Boundary (FSI-CURVIB) method of Khosronejad et al. (Adv. in Water Res., 2011). The LES is implemented in the context of the CURVIB method using wall modeling (Kang and Sotiropoulos, Adv. in Water Res., 2011). Free-surface motion is simulated by coupling the CURVIB method with a two-phase level set approach as in Kang and Sotiropoulos (Adv. in Water Res., 2012). The mobile channel bed is discretized with an unstructured triangular grid and treated as the sharp-interface immersed boundary embedded in a background curvilinear mesh. Transport of bed load and suspended load sediments are combined in the non-equilibrium form of the Exner-Poyla for the bed surface elevation, which evolves due to the spatio-temporally varying bed shear stress field induced by the turbulent flow. Simulations are carried out for the rectangular flume experiments of Venditti et al. (2005). It is shown that the model can accurately capture sand-wave initiation, growth, and migration processes observed in the experiment. The simulated bed-forms are found to have amplitude and wave length scales of ~5 cm and ~30 cm, respectively. The effects of free-surface on bed-form dynamics is also quantified by comparing the three-phase simulation results with two-phase simulations using a fixed rigid-lid as the water surface.

  15. Coupled molecular-dynamics and first-principle transport calculations of metal/oxide/metal heterostructures

    NASA Astrophysics Data System (ADS)

    Zapol, Peter; Karpeyev, Dmitry; Maheshwari, Ketan; Zhong, Xiaoliang; Narayanan, Badri; Sankaranarayanan, Subramanian; Wilde, Michael; Heinonen, Olle; Rungger, Ivan

    2015-03-01

    The electronic conduction in Hf-oxide heterostructures for use in, e.g., resistive switching devices, depends sensitively on local oxygen stoichiometry and interactions at interfaces with metal electrodes. In order to model the electronic structure of different disordered configurations near interfaces, we have combined molecular dynamics (MD) simulations with first-principle based non-equilibrium Green's functions (NEGF) methods, including self-interaction corrections. We have developed an approach to generating automated workflows that combine MD and NEGF computations over many parameter values using the Swift parallel scripting language. A sequence of software tools transforms the result of one calculation into the input of the next allowing for a high-throughput concurrent parameter sweep. MD simulations generate systems with quenched disorder, which are then directly fed to NEGF and on to postprocessing. Different computations can be run on different computer platforms matching the computational load to the hardware resources. We will demonstrate results for metal-HfO2-metal heterostructures obtained using this workflow. Argonne National Laboratory's work was supported under U.S. Department of Energy Contract DE-AC02-06CH11357.

  16. Accurate calculations on 12 Λ-S and 28 Ω states of BN+ cation: potential energy curves, spectroscopic parameters and spin-orbit coupling.

    PubMed

    Shi, Deheng; Liu, Qionglan; Sun, Jinfeng; Zhu, Zunlue

    2014-03-25

    The potential energy curves (PECs) of 28 Ω states generated from the 12 states (X(4)Σ(-), 1(2)Π, 1(2)Σ(-), 1(2)Δ, 1(2)Σ(+), 2(2)Π, A(4)Π, B(4)Σ(-), 3(2)Π, 1(6)Σ(-), 2(2)Σ(-) and 1(6)Π) of the BN(+) cation are studied for the first time for internuclear separations from about 0.1 to 1.0 nm using an ab initio quantum chemical method. All the Λ-S states correlate to the first four dissociation channels. The 1(6)Σ(-), 3(2)Π and A(4)Π states are found to be the inverted ones. The 1(2)Σ(+), 2(2)Π, 3(2)Π and 2(2)Σ(-) states are found to possess the double well. 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. Core-valence correlation correction is included by a cc-pCV5Z basis set. Scalar relativistic correction is calculated by the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pV5Z 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 approach with the Breit-Pauli Hamiltonian using the all-electron cc-pCV5Z basis set. All the PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are obtained, and the vibrational properties of 1(2)Σ(+), 2(2)Π, 3(2)Π and 2(2)Σ(-) states are evaluated. Analyses demonstrate that the spectroscopic parameters reported here can be expected to be reliably predicted ones. The conclusion is gained that the effect of spin-orbit coupling on the spectroscopic parameters are not obvious almost for all the Λ-S states involved in the present paper. PMID:24334021

  17. Comparison of the quantum and classical calculations of flux density of (220) channeled positrons in Si crystal

    NASA Astrophysics Data System (ADS)

    Korotchenko, K. B.; Tukhfatullin, TA; Pivovarov, Yu L.; Eikhorn, Yu L.

    2016-07-01

    Simulation of flux-peaking effect of the 255 MeV positrons channeled in (220) Si crystals is performed in the frame of classical and quantum mechanics. Comparison of the results obtained using both approaches shows relatively good agreement.

  18. A calcium switch for the functional coupling between alpha (hslo) and beta subunits (KV,Ca beta) of maxi K channels.

    PubMed

    Meera, P; Wallner, M; Jiang, Z; Toro, L

    1996-03-11

    KV,Ca beta subunit dramatically increases the apparent calcium sensitivity of the alpha subunit of MaxiK channels when probed in the micromolar [Ca2+]i range. Analysis in a wide range of [Ca2+]i revealed that this functional coupling is exquisitely modulated by [Ca2+]i. Ca2+ ions switch MaxiK alpha+beta complex into a functionally coupled state at concentrations beyond resting [Ca2+]i. At [Ca2+] < or = 100 nM, MaxiK activity becomes independent of Ca2+, is purely voltage-activated, and its functional coupling with its beta subunit is released. The functional switch develops at [Ca2+]i that occur during cellular excitation, providing the molecular basis of how MaxiK channels regulate smooth muscle excitability and neurotransmitter release. PMID:8612769

  19. Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

    SciTech Connect

    Kubas, Adam; Blumberger, Jochen; Hoffmann, Felix; Heck, Alexander; Elstner, Marcus; Oberhofer, Harald

    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.

  20. Coupling hydrodynamics and radiation calculations for star-jet interactions in active galactic nuclei

    NASA Astrophysics Data System (ADS)

    de la Cita, V. M.; Bosch-Ramon, V.; Paredes-Fortuny, X.; Khangulyan, D.; Perucho, M.

    2016-06-01

    Context. Stars and their winds can contribute to the non-thermal emission in extragalactic jets. Because of the complexity of jet-star interactions, the properties of the resulting emission are closely linked to those of the emitting flows. Aims: We simulate the interaction between a stellar wind and a relativistic extragalactic jet and use the hydrodynamic results to compute the non-thermal emission under different conditions. Methods: We performed relativistic axisymmetric hydrodynamical simulations of a relativistic jet interacting with a supersonic, non-relativistic stellar wind. We computed the corresponding streamlines out of the simulation results and calculated the injection, evolution, and emission of non-thermal particles accelerated in the jet shock, focusing on electrons or e±-pairs. Several cases were explored, considering different jet-star interaction locations, magnetic fields, and observer lines of sight. The jet luminosity and star properties were fixed, but the results are easily scalable when these parameters are changed. Results: Individual jet-star interactions produce synchrotron and inverse Compton emission that peaks from X-rays to MeV energies (depending on the magnetic field), and at ~100-1000 GeV (depending on the stellar type), respectively. The radiation spectrum is hard in the scenarios explored here as a result of non-radiative cooling dominance, as low-energy electrons are efficiently advected even under relatively high magnetic fields. Interactions of jets with cold stars lead to an even harder inverse Compton spectrum because of the Klein-Nishina effect in the cross section. Doppler boosting has a strong effect on the observer luminosity. Conclusions: The emission levels for individual interactions found here are in the line of previous, more approximate, estimates, strengthening the hypothesis that collective jet-star interactions could significantly contribute at high energies under efficient particle acceleration.

  1. Modeling efforts to improve the Asian Summer Monsoon representation in a coupled ocean-atmosphere tropical-channel model

    NASA Astrophysics Data System (ADS)

    Samson, G.; Masson, S. G.; Durand, F.; Terray, P.; Berthet, S.; Jullien, S.

    2015-12-01

    The Asian Summer Monsoon (ASM) simulated over the 1989-2009 period with a new 0.75° coupled ocean-atmosphere tropical-channel (45°S-45°N) model based on WRF and NEMO models is presented. The model biases are comparable to those commonly found in coupled global coupled models (CGCMs): the Findlater jet is too weak, precipitations are underestimated over India while they are overestimated over South-East Asia and the Maritime Continent. The ASM onset is delayed by several weeks, an error which is also very common in current CGCMs. We show that land surface temperature errors are a major source of the ASM low-level circulation and rainfall biases in our model: a cold bias over the Middle-East region weakens the Findlater jet while a warm bias over India strengthens the monsoon circulation in the Bay of Bengal. To explore the origins of those biases and their relationship with the ASM, a series of sensitivity experiments is presented. First, we show that changing the land surface albedo representation in our model directly influences the ASM characteristics by reducing the cold bias in the Middle-East region. It improves the "heat low" representation, which has direct implication on the Findlater jet strength and precipitation over India. Furthermore, the ASM onset is shifted back by almost one month in agreement with observations. Second, a parameterization of the convective cloud-radiative feedback is introduced in the atmospheric model. It acts to reduce the warm bias present in convective regions such as India and favors the monsoon northward migration. As a consequence, the dry bias is reduced in this region. Finally, horizontal resolution is increased from 0.75° to 0.25° for both oceanic and atmospheric models to assess the sensitivity of the ASM biases to the model resolution. Large-scale model errors persist at higher resolution, but are significantly attenuated. Precipitation is improved in mountainous areas with strong orographic control, but also in

  2. KANTBP: A program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

    NASA Astrophysics Data System (ADS)

    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

  3. A new approach to calculating the memory kernel of the generalized quantum master equation for an arbitrary system-bath coupling

    NASA Astrophysics Data System (ADS)

    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.

  4. Development of a GPU-based Monte Carlo dose calculation code for coupled electron-photon transport.

    PubMed

    Jia, Xun; Gu, Xuejun; Sempau, Josep; Choi, Dongju; Majumdar, Amitava; Jiang, Steve B

    2010-06-01

    Monte Carlo simulation is the most accurate method for absorbed dose calculations in radiotherapy. Its efficiency still requires improvement for routine clinical applications, especially for online adaptive radiotherapy. In this paper, we report our recent development on a GPU-based Monte Carlo dose calculation code for coupled electron-photon transport. We have implemented the dose planning method (DPM) Monte Carlo dose calculation package (Sempau et al 2000 Phys. Med. Biol. 45 2263-91) on the GPU architecture under the CUDA platform. The implementation has been tested with respect to the original sequential DPM code on the CPU in phantoms with water-lung-water or water-bone-water slab geometry. A 20 MeV mono-energetic electron point source or a 6 MV photon point source is used in our validation. The results demonstrate adequate accuracy of our GPU implementation for both electron and photon beams in the radiotherapy energy range. Speed-up factors of about 5.0-6.6 times have been observed, using an NVIDIA Tesla C1060 GPU card against a 2.27 GHz Intel Xeon CPU processor. PMID:20463376

  5. Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene

    SciTech Connect

    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.

  6. Nicotinic Acid Adenine Dinucleotide Phosphate (NAADP) and Endolysosomal Two-pore Channels Modulate Membrane Excitability and Stimulus-Secretion Coupling in Mouse Pancreatic β Cells*

    PubMed Central

    Arredouani, Abdelilah; Ruas, Margarida; Collins, Stephan C.; Parkesh, Raman; Clough, Frederick; Pillinger, Toby; Coltart, George; Rietdorf, Katja; Royle, Andrew; Johnson, Paul; Braun, Matthias; Zhang, Quan; Sones, William; Shimomura, Kenju; Morgan, Anthony J.; Lewis, Alexander M.; Chuang, Kai-Ting; Tunn, Ruth; Gadea, Joaquin; Teboul, Lydia; Heister, Paula M.; Tynan, Patricia W.; Bellomo, Elisa A.; Rutter, Guy A.; Rorsman, Patrik; Churchill, Grant C.; Parrington, John; Galione, Antony

    2015-01-01

    Pancreatic β cells are electrically excitable and respond to elevated glucose concentrations with bursts of Ca2+ action potentials due to the activation of voltage-dependent Ca2+ channels (VDCCs), which leads to the exocytosis of insulin granules. We have examined the possible role of nicotinic acid adenine dinucleotide phosphate (NAADP)-mediated Ca2+ release from intracellular stores during stimulus-secretion coupling in primary mouse pancreatic β cells. NAADP-regulated Ca2+ release channels, likely two-pore channels (TPCs), have recently been shown to be a major mechanism for mobilizing Ca2+ from the endolysosomal system, resulting in localized Ca2+ signals. We show here that NAADP-mediated Ca2+ release from endolysosomal Ca2+ stores activates inward membrane currents and depolarizes the β cell to the threshold for VDCC activation and thereby contributes to glucose-evoked depolarization of the membrane potential during stimulus-response coupling. Selective pharmacological inhibition of NAADP-evoked Ca2+ release or genetic ablation of endolysosomal TPC1 or TPC2 channels attenuates glucose- and sulfonylurea-induced membrane currents, depolarization, cytoplasmic Ca2+ signals, and insulin secretion. Our findings implicate NAADP-evoked Ca2+ release from acidic Ca2+ storage organelles in stimulus-secretion coupling in β cells. PMID:26152717

  7. Nicotinic Acid Adenine Dinucleotide Phosphate (NAADP) and Endolysosomal Two-pore Channels Modulate Membrane Excitability and Stimulus-Secretion Coupling in Mouse Pancreatic β Cells.

    PubMed

    Arredouani, Abdelilah; Ruas, Margarida; Collins, Stephan C; Parkesh, Raman; Clough, Frederick; Pillinger, Toby; Coltart, George; Rietdorf, Katja; Royle, Andrew; Johnson, Paul; Braun, Matthias; Zhang, Quan; Sones, William; Shimomura, Kenju; Morgan, Anthony J; Lewis, Alexander M; Chuang, Kai-Ting; Tunn, Ruth; Gadea, Joaquin; Teboul, Lydia; Heister, Paula M; Tynan, Patricia W; Bellomo, Elisa A; Rutter, Guy A; Rorsman, Patrik; Churchill, Grant C; Parrington, John; Galione, Antony

    2015-08-28

    Pancreatic β cells are electrically excitable and respond to elevated glucose concentrations with bursts of Ca(2+) action potentials due to the activation of voltage-dependent Ca(2+) channels (VDCCs), which leads to the exocytosis of insulin granules. We have examined the possible role of nicotinic acid adenine dinucleotide phosphate (NAADP)-mediated Ca(2+) release from intracellular stores during stimulus-secretion coupling in primary mouse pancreatic β cells. NAADP-regulated Ca(2+) release channels, likely two-pore channels (TPCs), have recently been shown to be a major mechanism for mobilizing Ca(2+) from the endolysosomal system, resulting in localized Ca(2+) signals. We show here that NAADP-mediated Ca(2+) release from endolysosomal Ca(2+) stores activates inward membrane currents and depolarizes the β cell to the threshold for VDCC activation and thereby contributes to glucose-evoked depolarization of the membrane potential during stimulus-response coupling. Selective pharmacological inhibition of NAADP-evoked Ca(2+) release or genetic ablation of endolysosomal TPC1 or TPC2 channels attenuates glucose- and sulfonylurea-induced membrane currents, depolarization, cytoplasmic Ca(2+) signals, and insulin secretion. Our findings implicate NAADP-evoked Ca(2+) release from acidic Ca(2+) storage organelles in stimulus-secretion coupling in β cells. PMID:26152717

  8. Comparison of MCNP calculation and measurement of neutron fluence in a channel for short-time irradiation in the LVR-15 reactor

    SciTech Connect

    Lahodova, Z.; Flibor, S.; Klupak, V.; Kucera, J.; Marek, M.; Viererbl, L.

    2006-07-01

    The main purpose of this work was to evaluate the neutron energy distribution in a channel of the LVR-15 reactor used mostly for short-time neutron activation analysis. Twenty types of activation monitors were irradiated in this channel equipped with a pneumatic facility with a transport time of 3.5 s. The activities measured and the corresponding reaction rates were used to determinate the neutron spectrum. The reaction rates were compared with MCNP calculations to confirm the results. The second purpose of this work was to verify our nuclear data library used for the reaction rate calculations. The experiment results were also incorporated into our database system of neutron energy distribution at the reactor core. (authors)

  9. Classical Electrodynamics Coupled to Quantum Mechanics for Calculation of Molecular Optical Properties: a RT-TDDFT/FDTD Approach

    SciTech Connect

    Chen, Hanning; McMahon, J. M.; Ratner, Mark A.; Schatz, George C.

    2010-09-02

    A new multiscale computational methodology was developed to effectively incorporate the scattered electric field of a plasmonic nanoparticle into a quantum mechanical (QM) optical property calculation for a nearby dye molecule. For a given location of the dye molecule with respect to the nanoparticle, a frequency-dependent scattering response function was first determined by the classical electrodynamics (ED) finite-difference time-domain (FDTD) approach. Subsequently, the time-dependent scattered electric field at the dye molecule was calculated using the FDTD scattering response function through a multidimensional Fourier transform to reflect the effect of polarization of the nanoparticle on the local field at the molecule. Finally, a real-time time-dependent density function theory (RT-TDDFT) approach was employed to obtain a desired optical property (such as absorption cross section) of the dye molecule in the presence of the nanoparticle’s scattered electric field. Our hybrid QM/ED methodology was demonstrated by investigating the absorption spectrum of the N3 dye molecule and the Raman spectrum of pyridine, both of which were shown to be significantly enhanced by a 20 nm diameter silver sphere. In contrast to traditional quantum mechanical optical calculations in which the field at the molecule is entirely determined by intensity and polarization direction of the incident light, in this work we show that the light propagation direction as well as polarization and intensity are important to nanoparticle-bound dye molecule response. At no additional computation cost compared to conventional ED and QM calculations, this method provides a reliable way to couple the response of the dye molecule’s individual electrons to the collective dielectric response of the nanoparticle.

  10. Density functional theory calculations of the redox potentials of actinide(VI)/actinide(V) couple in water.

    PubMed

    Steele, Helen M; Guillaumont, Dominique; Moisy, Philippe

    2013-05-30

    The measured redox potential of an actinide at an electrode surface involves the transfer of a single electron from the electrode surface on to the actinide center. Before electron transfer takes place, the complexing ligands and molecules of solvation need to become structurally arranged such that the electron transfer is at its most favorable. Following the electron transfer, there is further rearrangement to obtain the minimum energy structure for the reduced state. As such, there are three parts to the total energy cycle required to take the complex from its ground state oxidized form to its ground state reduced form. The first part of the energy comes from the structural rearrangement and solvation energies of the actinide species before the electron transfer or charge transfer process; the second part, the energy of the electron transfer; the third part, the energy required to reorganize the ligands and molecules of solvation around the reduced species. The time resolution of electrochemical techniques such as cyclic voltammetry is inadequate to determine to what extent bond and solvation rearrangement occurs before or after electron transfer; only for a couple to be classed as reversible is it fast in terms of the experimental time. Consequently, the partitioning of the energy theoretically is of importance to obtain good experimental agreement. Here we investigate the magnitude of the instantaneous charge transfer through calculating the fast one electron reduction energies of AnO2(H2O)n(2+), where An = U, Np, and Pu, for n = 4-6, in solution without inclusion of the structural optimization energy of the reduced form. These calculations have been performed using a number of DFT functionals, including the recently developed functionals of Zhao and Truhlar. The results obtained for calculated electron affinities in the aqueous phase for the AnO2(H2O)5(2+/+) couples are within 0.04 V of accepted experimental redox potentials, nearly an order of magnitude

  11. Coupling of Neutral-Beam-Driven Compressional Alfvén Eigenmodes to Kinetic Alfvén Waves in NSTX Tokamak and Energy Channeling.

    PubMed

    Belova, E V; Gorelenkov, N N; Fredrickson, E D; Tritz, K; Crocker, N A

    2015-07-01

    An energy-channeling mechanism is proposed to explain flattening of the electron temperature profiles at a high beam power in the beam-heated National Spherical Torus Experiment (NSTX). Results of self-consistent simulations of neutral-beam-driven compressional Alfvén eigenmodes (CAEs) in NSTX are presented that demonstrate strong coupling of CAEs to kinetic Alfvén waves at the Alfvén resonance location. It is suggested that CAEs can channel energy from the beam ions to the location of the resonant mode conversion at the edge of the beam density profile, modifying the energy deposition profile. PMID:26182100

  12. A coupled viscid-inviscid calculation method for the prediction of unsteady separated flows over an airfoil

    SciTech Connect

    Im, B.J.; Oler, J.W.; Strickland, J.H.

    1987-01-01

    A coupled viscid-inviscid aerodynamic model ADAM2 (Advanced Dynamic Airfoil Model in 2 dimensions) is utilized to predict separated and unseparated flows over airfoils in steady and unsteady motion. Calculation results include pre- and post-stall pressure distributions, lift and drag, and trailing wake geometries for airfoils with a constant angle of attack, sinusoidally varying angle of attack, and constant rate pitching to large angles of attack. The principal difficulty yet to be overcome is the detailed representation of the viscid-inviscid interactions in the immediate vicinity of the boundary layer separation point. A persistent feed-back effect has been observed in which the presence of the separated wake surface causes the position of the boundary layer separation point to move progressively toward the leading edge. 10 refs., 10 figs.

  13. Flow-Noise Calculation Using the Mutual Coupling Between Vulcanized Rubber and the Flow Around in Water

    NASA Astrophysics Data System (ADS)

    Li, Xue-Gang; Yang, Kun-De; Ma, Yuan-Liang

    2012-06-01

    A vulcanized rubber layer is usually used on the head of an axisymmetric body to keep it streamlined and watertight. The elastic boundary condition is considered when the flow noise of an axisymmetric body is calculated, and we employ the mutual coupling method between the vulcanized rubber layer and the flow around to solve the flow-noise field for an axisymmetric body in water. The results show that the deformation of the vulcanized rubber layer is reduced with the increase in Young's modulus. The Young's modulus of the rubber material should be large enough to keep it streamlined, and the noise power levels in the peak of the axisymmetric body are smaller than the other positions, which provides us with important theoretical support for laying acoustic arrays on the head of the body.

  14. Valley detection using a graphene gradual pn junction with spin-orbit coupling: An analytical conductance calculation

    NASA Astrophysics Data System (ADS)

    Yang, Mou; Wang, Rui-Qiang; Bai, Yan-Kui

    2015-09-01

    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.

  15. The Effect of Approximating Some Molecular Integrals in Coupled-Cluster Calculations: Fundamental Frequencies and Rovibrational Spectroscopic Constants of Cyclopropenylidene

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.

    2005-01-01

    The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, denoted CCSD(T), has been used, in conjunction with approximate integral techniques, to compute highly accurate rovibrational spectroscopic constants of cyclopropenylidene, C3H2. The approximate integral technique was proposed in 1994 by Rendell and Lee in order to avoid disk storage and input/output bottlenecks, and today it will also significantly aid in the development of algorithms for distributed memory, massively parallel computer architectures. It is shown in this study that use of approximate integrals does not impact the accuracy of CCSD(T) calculations. In addition, the most accurate spectroscopic data yet for C3H2 is presented based on a CCSD(T)/cc-pVQZ quartic force field that is modified to include the effects of core-valence electron correlation. Cyclopropenylidene is of great astronomical and astrobiological interest because it is the smallest aromatic ringed compound to be positively identified in the interstellar medium, and is thus involved in the prebiotic processing of carbon and hydrogen. The singles and doubles coupled-cluster method that includes a perturbational estimate of

  16. Adiabatic and coupled channels calculations for near barrier fusion of 16O +238U using realistic nucleon-nucleon interaction

    NASA Astrophysics Data System (ADS)

    Ismail, M.; Seif, W. M.; Botros, M. M.

    2016-04-01

    We investigate the fusion cross-section and the fusion barrier distribution of 16O +238U at near- and sub-barrier energies. We use an interaction potential generated by the semi-microscopic double folding model-based on density dependent (DD) form of the realistic Michigan-three-Yukawa (M3Y) Reid nucleon-nucleon (NN) interaction. We studied the role of both the static and dynamic deformations of the target nucleus on the fusion process. Rotational and vibrational degrees of freedom of 238U-nucleus are considered. We found that the deformation and the octupole vibrations in 238U enhance its sub-barrier fusion cross-section. The signature of the the octupole vibrational modes of 238U appears clearly in its fusion barrier distribution profile.

  17. Accurate spectroscopic calculations of the 17 Λ-S and 59 Ω states of the AsP molecule including the spin-orbit coupling effect.

    PubMed

    Shi, Deheng; Liu, Qionglan; Wang, Shuai; Sun, Jinfeng; Zhu, Zunlue

    2015-01-25

    The potential energy curves (PECs) of 59 Ω states generated from the 17 Λ-S states (X(1)Σ(+), a(3)Σ(+), 1(5)Σ(+), b(3)Δ, c(3)Π, 1(5)Π, 2(5)Σ(+), 2(3)Δ, 2(3)Π, 3(3)Σ(+), A(1)Π, 2(3)Σ(+), 3(5)Σ(+), 1(7)Σ(+), 1(5)Δ, 2(5)Δ, and 2(5)Π) of AsP molecule are studied for the first time for internuclear separations from about 0.10 to 1.10nm. All the Λ-S states are contributed to the first three dissociation channels of AsP molecule except for the A(1)Π. The 2(3)Σ(+), 3(5)Σ(+), 1(7)Σ(+), 1(5)Δ, 2(5)Δ, and 2(5)Π are found to be the repulsive states. The a(3)Σ(+), 1(5)Π, b(3)Δ, 1(7)Σ(+), 1(5)Δ, 2(5)Δ, and 2(5)Π are found to be the inverted states. Each of the 3(3)Σ(+), c(3)Π, 2(3)Π, 1(5)Π, and 1(5)Σ(+) states has one potential barrier. The PECs are calculated by the CASSCF method, which is followed by the internally contracted MRCI approach with Davidson correction. Core-valence correlation and scalar relativistic corrections are included. The convergent behavior of present calculations is discussed with respect to the basis set and level of theory. The spin-orbit coupling effect is accounted for. All these PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are evaluated for the bound states involved, and are compared with available measurements. Excellent agreement has been found between the present results and the measurements. It shows that the spectroscopic parameters reported in this paper can be expected to be reliably predicted ones. The conclusion is gained that the effect of spin-orbit coupling on the spectroscopic parameters is not obvious for all the Λ-S bound states except for few ones such as 1(5)Σ(+) and c(3)Π. PMID:25145917

  18. Dean-flow-coupled elasto-inertial three-dimensional particle focusing under viscoelastic flow in a straight channel with asymmetrical expansion-contraction cavity arrays.

    PubMed

    Yuan, D; Zhang, J; Yan, S; Pan, C; Alici, G; Nguyen, N T; Li, W H

    2015-07-01

    In this paper, 3D particle focusing in a straight channel with asymmetrical expansion-contraction cavity arrays (ECCA channel) is achieved by exploiting the dean-flow-coupled elasto-inertial effects. First, the mechanism of particle focusing in both Newtonian and non-Newtonian fluids was introduced. Then particle focusing was demonstrated experimentally in this channel with Newtonian and non-Newtonian fluids using three different sized particles (3.2 μm, 4.8 μm, and 13 μm), respectively. Also, the effects of dean flow (or secondary flow) induced by expansion-contraction cavity arrays were highlighted by comparing the particle distributions in a single straight rectangular channel with that in the ECCA channel. Finally, the influences of flow rates and distances from the inlet on focusing performance in the ECCA channel were studied. The results show that in the ECCA channel particles are focused on the cavity side in Newtonian fluid due to the synthesis effects of inertial and dean-drag force, whereas the particles are focused on the opposite cavity side in non-Newtonian fluid due to the addition of viscoelastic force. Compared with the focusing performance in Newtonian fluid, the particles are more easily and better focused in non-Newtonian fluid. Besides, the Dean flow in visco-elastic fluid in the ECCA channel improves the particle focusing performance compared with that in a straight channel. A further advantage is three-dimensional (3D) particle focusing that in non-Newtonian fluid is realized according to the lateral side view of the channel while only two-dimensional (2D) particle focusing can be achieved in Newtonian fluid. Conclusively, this novel Dean-flow-coupled elasto-inertial microfluidic device could offer a continuous, sheathless, and high throughput (>10 000 s(-1)) 3D focusing performance, which may be valuable in various applications from high speed flow cytometry to cell counting, sorting, and analysis. PMID:26339309

  19. Dean-flow-coupled elasto-inertial three-dimensional particle focusing under viscoelastic flow in a straight channel with asymmetrical expansion–contraction cavity arrays

    PubMed Central

    Yuan, D.; Zhang, J.; Yan, S.; Pan, C.; Alici, G.; Nguyen, N. T.; Li, W. H.

    2015-01-01

    In this paper, 3D particle focusing in a straight channel with asymmetrical expansion–contraction cavity arrays (ECCA channel) is achieved by exploiting the dean-flow-coupled elasto-inertial effects. First, the mechanism of particle focusing in both Newtonian and non-Newtonian fluids was introduced. Then particle focusing was demonstrated experimentally in this channel with Newtonian and non-Newtonian fluids using three different sized particles (3.2 μm, 4.8 μm, and 13 μm), respectively. Also, the effects of dean flow (or secondary flow) induced by expansion–contraction cavity arrays were highlighted by comparing the particle distributions in a single straight rectangular channel with that in the ECCA channel. Finally, the influences of flow rates and distances from the inlet on focusing performance in the ECCA channel were studied. The results show that in the ECCA channel particles are focused on the cavity side in Newtonian fluid due to the synthesis effects of inertial and dean-drag force, whereas the particles are focused on the opposite cavity side in non-Newtonian fluid due to the addition of viscoelastic force. Compared with the focusing performance in Newtonian fluid, the particles are more easily and better focused in non-Newtonian fluid. Besides, the Dean flow in visco-elastic fluid in the ECCA channel improves the particle focusing performance compared with that in a straight channel. A further advantage is three-dimensional (3D) particle focusing that in non-Newtonian fluid is realized according to the lateral side view of the channel while only two-dimensional (2D) particle focusing can be achieved in Newtonian fluid. Conclusively, this novel Dean-flow-coupled elasto-inertial microfluidic device could offer a continuous, sheathless, and high throughput (>10 000 s−1) 3D focusing performance, which may be valuable in various applications from high speed flow cytometry to cell counting, sorting, and analysis. PMID:26339309

  20. An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

    SciTech Connect

    Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas; Neugebauer, Johannes

    2013-02-07

    Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlap matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.

  1. A simple analytical model of coupled single flow channel over porous electrode in vanadium redox flow battery with serpentine flow channel

    NASA Astrophysics Data System (ADS)

    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.

  2. Activation of T84 cell chloride channels by carbachol involves a phosphoinositide-coupled muscarinic M3 receptor.

    PubMed

    Dickinson, K E; Frizzell, R A; Sekar, M C

    1992-04-10

    Muscarinic agonists stimulate Cl- secretion across monolayers of the colon tumor epithelial cell line, T84. The muscarinic receptor has been characterized in T84 cell homogenates by radioligand binding using [3H]N-methylscopolamine ([3H]NMS). [3H]NMS bound to a single population of sites at 25 degrees C in 100 mM NaCl, 20 mM HEPES, 10 mM MgCl2, pH 7.4 buffer, with calculated Kd = 278 (+/- 44) pM and Bmax = 40 (+/- 6) fmol/mg protein (n = 4). Binding was reversible (diss. t1/2 = 18 +/- 3 min) and stereoselective (dexetimide Ki = 0.3 nM) much greater than levetimide (Ki = 8300 nM). Antagonists exhibited the following rank order of potencies and Ki values (nM): atropine (0.54) greater than 4-diphenylacetoxy-N-methylpiperidine methobromide (4-DAMP) (0.84) greater than dicyclomine (14) = hexahydrosiladifenidol (18) greater than pirenzepine (136) greater than AF-DX 116 (3610). The same sequence was observed for inhibition of carbachol-induced 125I efflux from T84 monolayers. This is indicative of an M3 'glandular' muscarinic receptor. Coupling to second messenger systems was examined by labelling monolayers with [14C]arachidonic acid (AA) or [3H]inositol. Carbachol (0.3 mM) did not release [14C]AA from labelled lipids, but ionomycin produced a dose-dependent increase in media [14C]AA. Carbachol (0.3 mM) elevated inositol monophosphate 14-fold. The results suggest that muscarinic agonists stimulate Cl- secretion by interacting with an M3 receptor coupled to inositide lipid hydrolysis. PMID:1379932

  3. Development of two-channel prototype ITER vacuum ultraviolet spectrometer with back-illuminated charge-coupled device and microchannel plate detectors

    SciTech Connect

    Seon, C. R.; Choi, S. H.; Cheon, M. S.; Pak, S.; Lee, H. G.; Biel, W.; Barnsley, R.

    2010-10-15

    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.

  4. Dynamic coupling among channel flow, plateau growth, foreland shortening, and the formation of metamorphic core complexes: Application to the Tibetan plateau

    NASA Astrophysics Data System (ADS)

    Rey, P. F.; Teyssier, C.; Whitney, D. L.

    2009-04-01

    of the channel. Previous studies (eg. Beaumont et al, 2001) have already emphasized the importance of aggressive erosion of the plateau edge as a process able to remove a section of the plateau upper crust, providing space for the plateau lower crust to flow into. Together, these numerical experiments demonstrate the dynamic link that exists between plateau and foreland through the behavior of a low-viscosity channel. For the cases studied, the length scale of channel extrusion is 100 km in the most favorable conditions, and not 1000 km as previously suggested. Beaumont, C., Jamieson, R.A., Nguyen, M.H. & Lee, B. Himalayan tectonics explained by extrusion of a low-viscosity crustal channel coupled to focused surface denudation. Nature 414, 738-742 (2001). Royden, L. H., Burchfiel, B.C. & van der Hilst, R.D. The geological evolution of the Tibetan Plateau. Science 321, 1054 - 1058 (2008).

  5. Gγ7 proteins contribute to coupling of nociceptin/orphanin FQ peptide (NOP) opioid receptors and voltage-gated Ca(2+) channels in rat stellate ganglion neurons.

    PubMed

    Mahmoud, Saifeldin; Farrag, Mohamed; Ruiz-Velasco, Victor

    2016-08-01

    The nociceptin/orphanin FQ peptide (NOP) opioid receptors regulate neurotransmitter release via inhibition of voltage-gated Ca(2+) channels (CaV2.2) in sympathetic and sensory neurons. Stimulation of NOP receptors by its endogenous agonist, nociception (Noc), leads to membrane-delimited, voltage-dependent (VD) block of CaV2.2 channel currents mediated by Gβγ protein subunits. Previously we reported that the pertussis toxin-sensitive Gαi1 and Gβ2/β4 isoforms mediate the functional coupling of NOP opioid receptors with CaV channels in rat stellate ganglion (SG) sympathetic neurons. In the present report we extended our studies by identifying the Gγ subunit that forms the heterotrimer within this signaling pathway. Small interference RNA (or siRNA) was employed to silence the expression of the natively expressed Gγ subunits. Initial PCR assays indicated that SG neurons expressed seven Gγ subunits. Silencing Gγ3 subunits did not alter signaling between NOP receptors and Ca(2+) channels. However, after Gγ7 isoforms were silenced, the Noc-mediated inhibition of CaV channels was significantly decreased when compared to SG neurons transfected with scrambled siRNA. We observed that Gγ10 and Gγ11 mRNA levels increased 2.5- and 2.7-fold, respectively, after Gγ7 subunits were silenced. However, this compensatory increase in mRNA expression did not appear to fully rescue the NOP receptor coupling efficiency. Additionally, both Gγ2 and Gγ5 levels increased 50 and 75%, respectively, while Gγ3 and Gγ4 expression levels remained relatively unchanged. Taken together, our findings suggest that the Gαi1/Gβ2(β4)/Gγ7 heterotrimeric G protein complex determines the NOP receptor-mediated modulation of CaV channels in SG neurons. PMID:27238748

  6. Calculation of friction coefficient and analysis of fluid flow in a stepped micro-channel for wide range of Knudsen number using Lattice Boltzmann (MRT) method

    NASA Astrophysics Data System (ADS)

    Bakhshan, Younes; Omidvar, Alireza

    2015-12-01

    Micro scale gas flows have attracted significant research interest in the last two decades. In this research, the fluid flow of gases in a stepped micro-channel has been conducted. Wide range of Knudsen number has been implemented using the Lattice Boltzmann (MRT) method in this study. A modified second-order slip boundary condition and a Bosanquet-type effective viscosity are used to consider the velocity slip at the boundaries and to cover the slip and transition regimes of flow to obtain an accurate simulation of rarefied gases. The flow specifications such as pressure loss, velocity profile, stream lines and friction coefficient at different conditions have been presented. The results show, good agreement with available experimental data. The calculation shows, that the friction coefficient decreases with increasing the Knudsen number and stepping the micro-channel has an inverse effect on the friction coefficient value. Furthermore, a new correlation is suggested for calculation of the friction coefficient in the stepped micro-channel flows as below;

  7. Fourier-transform spectroscopy and coupled-channels deperturbation treatment of the A {sup 1{Sigma}+}-b {sup 3{Pi}} complex of KCs

    SciTech Connect

    Kruzins, A.; Klincare, I.; Nikolayeva, O.; Tamanis, M.; Ferber, R.; Pazyuk, E. A.; Stolyarov, A. V.

    2010-04-15

    The laser-induced fluorescence (LIF) A {sup 1{Sigma}+}-b {sup 3{Pi}{yields}}X {sup 1{Sigma}+} spectra of the KCs molecule were recorded in a near infrared region by a Fourier-transform spectrometer with a resolution of 0.03 cm{sup -1}. Overall more than 200 collisionally enhanced LIF spectra were rotationally assigned to {sup 39}K{sup 133}Cs and {sup 41}K{sup 133}Cs isotopomers yielding more than 3400 rovibronic term values of the strongly mixed singlet A {sup 1{Sigma}+} and triplet b {sup 3{Pi}} states with the uncertainty of 0.003-0.01 cm{sup -1}. Experimental data massive starts from the lowest vibrational level v{sub A}=0 of the singlet and nonuniformly covers the energy range E is an element of [10 040,13 250] cm{sup -1} with rotational quantum numbers J{sup '} is an element of [7,225]. Besides the dominating regular A {sup 1{Sigma}+}-b {sup 3{Pi}}{sub {Omega}=0} interactions, the weak local heterogeneous A {sup 1{Sigma}+}-b {sup 3{Pi}}{sub {Omega}=1} perturbations have been discovered and analyzed. Coupled-channels deperturbation analysis of the experimental {sup 39}K{sup 133}Cs e-parity term values of the A {sup 1{Sigma}+}-b {sup 3{Pi}}{sub {Omega}=0,1,2} complex was accomplished in the framework of the phenomenological 4x4 Hamiltonian accounting implicitly for regular interactions with the remote {sup 1{Pi}} and {sup 3{Sigma}+} states. The diabatic potential energy curves of the A {sup 1{Sigma}+} and b {sup 3{Pi}} states, as well as relevant spin-orbit coupling matrix elements, were defined analytically with the expanded Morse oscillators model. The obtained parameters reproduce 95% of experimental data field of the {sup 39}K{sup 133}Cs isotopomer with a standard deviation of 0.004 cm{sup -1}, which is consistent with the uncertainty of the experiment. Reliability of the derived parameters was confirmed by a good agreement between the predicted and experimental term values of the {sup 41}K{sup 133}Cs isotopomer. The calculated relative intensity

  8. A non-Karplus effect: evidence from phosphorus heterocycles and DFT calculations of the dependence of vicinal phosphorus-hydrogen NMR coupling constants on lone-pair conformation.

    PubMed

    Hersh, William H; Lam, Sherrell T; Moskovic, Daniel J; Panagiotakis, Antonios J

    2012-06-01

    In contrast to literature reports of a Karplus-type curve that correlates (3)J(PH) with phosphorus-hydrogen dihedral angle, a recently reported glycine-derived 1,3,2-oxazaphospholidine (7c) has two hydrogen atoms on the ring with identical PNCH dihedral angles but measured coupling constants of ∼6 and 1.5 Hz. DFT calculations were in accord with these values and suggested that the smaller coupling constant is negative. Experimental evidence of the opposite signs of these coupling constants was obtained by analysis of the ABX NMR spectrum of the new glycine-derived N-p-toluenesulfonyl phosphorus heterocycle 6c. DFT calculations on 6c and on Me(2)NPCl(2) and t-BuPCl(2) were also in accord with NMR data and allowed confirmation of unusual features including a lone pair effect on (3)J(PH), the negative coupling constant, temperature-dependent chemical shifts due to rotation about the sulfonamide S-N bond, and vicinal phosphorus-hydrogen coupling constants over 40 Hz. Calculation of phosphorus-hydrogen coupling constants both as a function of PYCH dihedral angle θ (Y = O, N, C) and lone pair-PYC dihedral angle ω shows similar θ,ω surfaces for (3)J(PH) with a range of (3)J(PH) from -4.4 to +51 Hz and demonstrates the large non-Karplus effect of lone-pair conformation on vicinal phosphorus-hydrogen coupling constants. PMID:22612503

  9. A Non–Karplus Effect: Evidence from Phosphorus Heterocycles and DFT Calculations of the Dependence of Vicinal Phosphorus-Hydrogen NMR Coupling Constants on Lone-Pair Conformation

    PubMed Central

    Lam, Sherrell T.; Moskovic, Daniel J.; Panagiotakis, Antonios J.

    2012-01-01

    In contrast to literature reports of a Karplus-type curve that correlates 3JPH with phosphorus-hydrogen dihedral angle, a recently-reported glycine-derived 1,3,2-oxazaphospholidine (7c) has two hydrogen atoms on the ring with identical PNCH dihedral angles but measured coupling constants of ~6 Hz and 1.5 Hz. DFT calculations were in accord with these values, and suggested that the smaller coupling constant is negative. Experimental evidence of the opposite signs of these coupling constants was obtained by analysis of the ABX NMR spectrum of the new glycine-derived N-p-toluenesulfonyl phosphorus heterocycle 6c. DFT calculations on 6c and on Me2NPCl2 and t-BuPCl2 were also in accord with NMR data, and allowed confirmation of unusual features including a lone pair effect on 3JPH, the negative coupling constant, temperature-dependent chemical shifts due to rotation about the sulfonamide S-N bond, and vicinal phosphorus-hydrogen coupling constants over 40 Hz. Calculation of phosphorus-hydrogen coupling constants both as a function of PYCH dihedral angle θ(Y = O, N, C) and lone pair-PYC dihedral angle ω showed similar θ,ω surfaces for 3JPH with a range of 3JPH from −4.4 Hz to +51 Hz, and demonstrates the large non–Karplus effect of lone-pair conformation on vicinal phosphorus-hydrogen coupling constants. PMID:22612503

  10. Experimental and Coupled-channels Investigation of the Radiative Properties of the N2 c4 (sup 1)Sigma+(sub u) - X (sup 1)Sigma+(sub g) Band System

    NASA Technical Reports Server (NTRS)

    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.

  11. Dual-channel chaos synchronization and communication based on unidirectionally coupled VCSELs with polarization-rotated optical feedback and polarization-rotated optical injection.

    PubMed

    Liu, Jiao; Wu, Zheng-Mao; Xia, Guang-Qiong

    2009-07-20

    A novel dual-channel chaotic synchronization configuration is proposed. This system is constructed on the basis of two unidirectionally coupled vertical-cavity surface-emitting lasers (VCSELs), where a VCSEL subjected to polarization-rotated optical feedback is used as a transmitter and the other VCSEL subjected to polarization-rotated optical injection is used as a receiver. The synchronization and communication performances of such a system are numerically investigated. The results show that, similar to polarization-preserved coupled system with polarization-preserved optical feedback at the T-VCSEL port and polarization-preserved optical injection at the R-VCSEL port, such polarization-rotated coupled system can also realize complete synchronization between each pair of linear polarization (LP) modes and the total output of T-VCSEL and R-VCSEL. Compared with the polarization-preserved coupled system, this proposed system has higher tolerance to mismatched parameters. Furthermore, the average intensities of two orthogonal LP modes are almost the same so that this framework may be used to realize dual-channel chaos communication. Under the additive chaos modulation (ACM) encryption scheme, the encoded messages can be successfully extracted for both of orthogonal LP modes. PMID:19654666

  12. Spin-orbit coupling calculations with the two-component normalized elimination of the small component method

    NASA Astrophysics Data System (ADS)

    Filatov, Michael; Zou, Wenli; Cremer, Dieter

    2013-07-01

    A new algorithm for the two-component Normalized Elimination of the Small Component (2cNESC) method is presented and tested in the calculation of spin-orbit (SO) splittings for a series of heavy atoms and their molecules. The 2cNESC is a Dirac-exact method that employs the exact two-component one-electron Hamiltonian and thus leads to exact Dirac SO splittings for one-electron atoms. For many-electron atoms and molecules, the effect of the two-electron SO interaction is modeled by a screened nucleus potential using effective nuclear charges as proposed by Boettger [Phys. Rev. B 62, 7809 (2000), 10.1103/PhysRevB.62.7809]. The use of the screened nucleus potential for the two-electron SO interaction leads to accurate spinor energy splittings, for which the deviations from the accurate Dirac Fock-Coulomb values are on the average far below the deviations observed for other effective one-electron SO operators. For hydrogen halides HX (X = F, Cl, Br, I, At, and Uus) and mercury dihalides HgX2 (X = F, Cl, Br, I) trends in spinor energies and SO splittings as obtained with the 2cNESC method are analyzed and discussed on the basis of coupling schemes and the electronegativity of X.

  13. Explicitly correlated coupled cluster calculations for the benzenium ion (C6H7(+)) and its complexes with Ne and Ar.

    PubMed

    Botschwina, Peter; Oswald, Rainer

    2011-11-24

    Explicitly correlated coupled cluster theory at the CCSD(T)-F12x (x = a, b) level (Adler, T. B.; Knizia, G.; Werner, H.-J. J. Chem. Phys. 2007, 127, 221106) has been employed in a study of the benzenium ion (C6H7(+)) and its complexes with a neon or an argon atom. The ground-state rotational constants of C6H7(+) are predicted to be A0 = 5445 MHz, B0 = 5313 MHz, and C0 = 2731 MHz. Anharmonic vibrational wavenumbers of this cation were obtained by combination of harmonic CCSD(T*)-F12a values with anharmonic contributions calculated by double-hybrid density functional theory at the B2PLYP-D level. For the complexes of C6H7(+) with Ne or Ar, the lowest energy minimum is of π-bonded structure. The corresponding dissociation energies D0 are estimated to be 160 and 550 cm(-1), respectively. There is no indication of H-bonds to the aromatic or aliphatic hydrogen atoms. Instead, three nonequivalent local energy minima were found for nuclear configurations where the rare-gas atom lies in the ring-plane and approximatly points to the center of one of the six CC bonds. PMID:21981720

  14. Correcting velocity and volume-fraction calculations in two-way-coupled, particle-laden-flow simulations

    NASA Astrophysics Data System (ADS)

    Ireland, Peter; Capecelatro, Jesse; Fox, Rodney; Desjardins, Olivier

    2015-11-01

    In many flows, the motion of the carrier phase is altered by the presence of inertial particles. To alleviate the computational demands associated with resolving the boundary layers around these particles, volume-filtering is often applied to the underlying flow field, and model equations are solved for the forces on the particles. These model equations involve terms which depend on the fluid properties at the particle center in the absence of the disturbance induced by the particle (i.e., the `undisturbed fluid properties'). In a two-way-coupled simulation, however, we generally only have access to fluid properties after the particle-induced disturbance (i.e., the `disturbed fluid properties'). Using the disturbed fluid properties in the particle model equations leads to an under-prediction of the drag on the particles and an over-prediction of the particle settling velocity. We introduce analytical corrections to alleviate this issue for low particle Reynolds numbers, allowing us to recover undisturbed fluid properties from the disturbed fluid field, and thereby providing more accurate calculations of the particle velocity and drag. We show comparisons between the results with and without the corrections in both uniform Stokes flows and cluster-induced turbulent flows.

  15. Surface EEG shows that functional segregation via phase coupling contributes to the neural substrate of mental calculations.

    PubMed

    Dimitriadis, Stavros I; Kanatsouli, Kassiani; Laskaris, Nikolaos A; Tsirka, Vasso; Vourkas, Michael; Micheloyannis, Sifis

    2012-10-01

    Multichannel EEG traces from healthy subjects are used to investigate the brain's self-organisation tendencies during two different mental arithmetic tasks. By making a comparison with a control-state in the form of a classification problem, we can detect and quantify the changes in coordinated brain activity in terms of functional connectivity. The interactions are quantified at the level of EEG sensors through descriptors that differ over the nature of functional dependencies sought (linear vs. nonlinear) and over the specific form of the measures employed (amplitude/phase covariation). Functional connectivity graphs (FCGs) are analysed with a novel clustering algorithm, and the resulting segregations enter an appropriate discriminant function. The magnitude of the contrast function depends on the frequency-band (θ, α(1), α(2), β and γ) and the neural synchrony descriptor. We first show that the maximal-contrast corresponds to a phase coupling descriptor and then identify the corresponding spatial patterns that represent best the task-induced changes for each frequency band. The principal finding of this study is that, during mental calculations, phase synchrony plays a crucial role in the segregation into distinct functional domains, and this segregation is the most prominent feature of the brain's self-organisation as this is reflected in sensor space. PMID:22626921

  16. Calculation of BER in multi-channel silicon optical interconnects: comparative analysis of strip and photonic crystal waveguides

    NASA Astrophysics Data System (ADS)

    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.

  17. Calculations of 21 Λ-S and 42 Ω states of BC molecule: Potential energy curves, spectroscopic parameters and spin-orbit coupling effect.

    PubMed

    Xing, Wei; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2016-01-15

    The potential energy curves (PECs) were calculated for the 42 Ω states generated from the 21 Λ-S states (X(4)Σ(-), A(4)Π, B(4)Σ(-), a(2)Π, b(2)Σ(-), c(2)Δ, d(2)Σ(+), e(2)Π, 3(2)Π, 4(2)Π, 5(2)Π, 2(2)Σ(-), 3(2)Σ(-), 2(2)Σ(+), 3(2)Σ(+), 2(2)Δ, 3(2)Δ, 1(4)Σ(+), 2(4)Π, 1(4)Δ and 1(2)Φ), which originated from the lowest two dissociation channels, B((2)Pu)+C((3)Pg) and B((2)Pu)+C((1)Dg), of the BC molecule. The PECs were calculated for internuclear separations from 0.08 to 1.10 nm using the CASSCF method, which was followed by the icMRCI approach with the aug-cc-pV6Z basis set. Of these 21 Λ-S states, the e(2)Π, 2(2)Δ, 2(2)Σ(-), 4(2)Π, 1(2)Φ and 3(2)Δ possess the double wells. The A(4)Π, a(2)Π, c(2)Δ, 2(4)Π, 4(2)Π, 5(2)Π, 1(4)Δ and 1(2)Φ states are inverted with the spin-orbit coupling (SOC) effect taken into account. The first well of e(2)Π state and the second well of 4(2)Π and 2(2)Δ states do not have any vibrational states whether with or without the SOC effect included. All the Λ-S and Ω states involved in this paper are bound states. Scalar relativistic correction was included by the third-order Douglas-Kroll Hamiltonian approximation at the level of an aug-cc-pV5Z basis set. Core-valence correlation correction was included at the level of an aug-cc-pCV5Z basis set. The SOC effect was accounted for by the state interaction method with the Breit-Pauli Hamiltonian and the all-electron cc-pCV5Z basis set. The PECs of all the states were extrapolated to the complete basis set limit. The spectroscopic parameters were obtained. The vibrational properties of several Λ-S and Ω states with the relatively shallow wells were evaluated. The SOC effect on the spectroscopic parameters is not obvious for almost all the states. The spectroscopic properties reported in this paper can be expected to be reliably predicted ones. PMID:26476070

  18. Recruitment of Gβγ controls the basal activity of G-protein coupled inwardly rectifying potassium (GIRK) channels: crucial role of distal C terminus of GIRK1

    PubMed Central

    Kahanovitch, Uri; Tsemakhovich, Vladimir; Berlin, Shai; Rubinstein, Moran; Styr, Boaz; Castel, Ruth; Peleg, Sagit; Tabak, Galit; Dessauer, Carmen W; Ivanina, Tatiana; Dascal, Nathan

    2014-01-01

    The G-protein coupled inwardly rectifying potassium (GIRK, or Kir3) channels are important mediators of inhibitory neurotransmission via activation of G-protein coupled receptors (GPCRs). GIRK channels are tetramers comprising combinations of subunits (GIRK1–4), activated by direct binding of the Gβγ subunit of Gi/o proteins. Heterologously expressed GIRK1/2 exhibit high, Gβγ-dependent basal currents (Ibasal) and a modest activation by GPCR or coexpressed Gβγ. Inversely, the GIRK2 homotetramers exhibit low Ibasal and strong activation by Gβγ. The high Ibasal of GIRK1 seems to be associated with its unique distal C terminus (G1-dCT), which is not present in the other subunits. We investigated the role of G1-dCT using electrophysiological and fluorescence assays in Xenopus laevis oocytes and protein interaction assays. We show that expression of GIRK1/2 increases the plasma membrane level of coexpressed Gβγ (a phenomenon we term ‘Gβγ recruitment’) but not of coexpressed Gαi3. All GIRK1-containing channels, but not GIRK2 homomers, recruited Gβγ to the plasma membrane. In biochemical assays, truncation of G1-dCT reduces the binding between the cytosolic parts of GIRK1 and Gβγ, but not Gαi3. Nevertheless, the truncation of G1-dCT does not impair activation by Gβγ. In fluorescently labelled homotetrameric GIRK1 channels and in the heterotetrameric GIRK1/2 channel, the truncation of G1-dCT abolishes Gβγ recruitment and decreases Ibasal. Thus, we conclude that G1-dCT carries an essential role in Gβγ recruitment by GIRK1 and, consequently, in determining its high basal activity. Our results indicate that G1-dCT is a crucial part of a Gβγ anchoring site of GIRK1-containing channels, spatially and functionally distinct from the site of channel activation by Gβγ. PMID:25384780

  19. Comparison of the angular selectivity characteristics for an off-axis holographic storage system calculated by Born approximation and coupled-wave theory.

    PubMed

    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. PMID:18552937

  20. The effect of coupled mass transport and internal reforming on modeling of solid oxide fuel cells part I: Channel-level model development and steady-state comparison

    NASA Astrophysics Data System (ADS)

    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.

  1. Analysis of light propagation for a crossing of thin silicon wires using vertical tunnelling coupling with a thick optical channel waveguide

    SciTech Connect

    Tsarev, A V; Kolosovskii, E A

    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)

  2. Mode couplings in a two-stream free-electron laser with a helical wiggler and an ion-channel guiding

    SciTech Connect

    Mohsenpour, Taghi Alirezaee, Hajar

    2014-08-15

    In this study, the method of perturbation has been applied to obtain the dispersion relation (DR) of a two-stream free-electron laser (FEL) with a helical wiggler and an ion-channel with all relativistic effects on waves. This DR has been solved numerically to find the unstable modes and their growth rate. Numerical solutions of DR show that the growth rate is considerably enhanced in comparison with single-stream free-electron laser. In group II orbits, with relatively large wiggler induced velocities, new couplings are found. The effect of the velocity difference of the two electron beams on the instabilities has also been investigated in this study. Moreover, the effect of the ion-channel density on the maximum growth rate of FEL resonance has been analyzed.

  3. delta-Opioid receptors are more efficiently coupled to adenylyl cyclase than to L-type Ca(2+) channels in transfected rat pituitary cells.

    PubMed

    Prather, P L; Song, L; Piros, E T; Law, P Y; Hales, T G

    2000-11-01

    Opioid receptors often couple to multiple effectors within the same cell. To examine potential mechanisms that contribute to the specificity by which delta-receptors couple to distinct intracellular effectors, we stably transfected rat pituitary GH(3) cells with cDNAs encoding for delta-opioid receptors. In cells transfected with a relatively low delta-receptor density of 0.55 pmol/mg of protein (GH(3)DOR), activation of delta-receptors produced inhibition of adenylyl cyclase activity but was unable to alter L-type Ca(2+) current. In contrast, activation of delta-receptors in a clone that contained a higher density of delta-receptors (2.45 pmol/mg of protein) and was also coexpressed with mu-opioid receptors (GH(3)MORDOR), resulted in not only the expected inhibition of adenylyl cyclase activity but also produced inhibition of L-type Ca(2+) current. The purpose of the present study was to determine whether these observations resulted from differences in delta-opioid receptor density between clones or interaction between delta- and mu-opioid receptors to allow the activation of different G proteins and signaling to Ca(2+) channels. Using the delta-opioid receptor alkylating agent SUPERFIT, reduction of available delta-opioid receptors in GH(3)MORDOR cells to a density similar to that of delta-opioid receptors in the GH(3)DOR clone resulted in abolishment of coupling to Ca(2+) channels, but not to adenylyl cyclase. Furthermore, although significantly greater amounts of all G proteins were activated by delta-opioid receptors in GH(3)MORDOR cells, delta-opioid receptor activation in GH(3)DOR cells resulted in coupling to the identical pattern of G proteins seen in GH(3)MORDOR cells. These findings suggest that different threshold densities of delta-opioid receptors are required to activate critical amounts of G proteins needed to produce coupling to specific effectors and that delta-opioid receptors couple more efficiently to adenylyl cyclase than to L-type Ca(2

  4. Evidence for Hysteretic Substrate Channeling in the Proline Dehydrogenase and Δ1-Pyrroline-5-carboxylate Dehydrogenase Coupled Reaction of Proline Utilization A (PutA)*

    PubMed Central

    Moxley, Michael A.; Sanyal, Nikhilesh; Krishnan, Navasona; Tanner, John J.; Becker, Donald F.

    2014-01-01

    PutA (proline utilization A) is a large bifunctional flavoenzyme with proline dehydrogenase (PRODH) and Δ1-pyrroline-5-carboxylate dehydrogenase (P5CDH) domains that catalyze the oxidation of l-proline to l-glutamate in two successive reactions. In the PRODH active site, proline undergoes a two-electron oxidation to Δ1-pyrroline-5-carboxlylate, and the FAD cofactor is reduced. In the P5CDH active site, l-glutamate-γ-semialdehyde (the hydrolyzed form of Δ1-pyrroline-5-carboxylate) undergoes a two-electron oxidation in which a hydride is transferred to NAD+-producing NADH and glutamate. Here we report the first kinetic model for the overall PRODH-P5CDH reaction of a PutA enzyme. Global analysis of steady-state and transient kinetic data for the PRODH, P5CDH, and coupled PRODH-P5CDH reactions was used to test various models describing the conversion of proline to glutamate by Escherichia coli PutA. The coupled PRODH-P5CDH activity of PutA is best described by a mechanism in which the intermediate is not released into the bulk medium, i.e., substrate channeling. Unexpectedly, single-turnover kinetic experiments of the coupled PRODH-P5CDH reaction revealed that the rate of NADH formation is 20-fold slower than the steady-state turnover number for the overall reaction, implying that catalytic cycling speeds up throughput. We show that the limiting rate constant observed for NADH formation in the first turnover increases by almost 40-fold after multiple turnovers, achieving half of the steady-state value after 15 turnovers. These results suggest that EcPutA achieves an activated channeling state during the approach to steady state and is thus a new example of a hysteretic enzyme. Potential underlying causes of activation of channeling are discussed. PMID:24352662

  5. Complex image method for RF antenna-plasma inductive coupling calculation in planar geometry. Part II: measurements on a resonant network

    NASA Astrophysics Data System (ADS)

    Guittienne, Ph; Jacquier, R.; Howling, A. A.; Furno, I.

    2015-12-01

    Measurements and analysis of a radio-frequency planar antenna are presented for applications in inductively-coupled plasma processing. The network of inductive and capacitive elements exhibits high currents under resonance which are efficient for plasma generation. Mode frequencies and impedances are accurately calculated by accounting for the mutual partial inductances using the impedance matrix. The effect of plasma inductive coupling on mode frequency shift and mode impedance is estimated using the complex image method, giving good agreement with experiment. It is proposed that the complex image method combined with the partial inductance concept (see the accompanying paper, Part I (Howling et al 2015 Plasma Sources Sci. Technol. 24 065014)) offers a general way to calculate the impedance characteristics of inductively-coupled plasma sources in planar geometry.

  6. Oligodendrocytes in mouse corpus callosum are coupled via gap junction channels formed by connexin47 and connexin32.

    PubMed

    Maglione, Marta; Tress, Oliver; Haas, Brigitte; Karram, Khalad; Trotter, Jacqueline; Willecke, Klaus; Kettenmann, Helmut

    2010-07-01

    According to previously published ultrastructural studies, oligodendrocytes in white matter exhibit gap junctions with astrocytes, but not among each other, while in vitro oligodendrocytes form functional gap junctions. We have studied functional coupling among oligodendrocytes in acute slices of postnatal mouse corpus callosum. By whole-cell patch clamp we dialyzed oligodendrocytes with biocytin, a gap junction-permeable tracer. On average 61 cells were positive for biocytin detected by labeling with streptavidin-Cy3. About 77% of the coupled cells stained positively for the oligodendrocyte marker protein CNPase, 9% for the astrocyte marker GFAP and 14% were negative for both CNPase and GFAP. In the latter population, the majority expressed Olig2 and some NG2, markers for oligodendrocyte precursors. Oligodendrocytes are known to express Cx47, Cx32 and Cx29, astrocytes Cx43 and Cx30. In Cx47-deficient mice, the number of coupled cells was reduced by 80%. Deletion of Cx32 or Cx29 alone did not significantly reduce the number of coupled cells, but coupling was absent in Cx32/Cx47-double-deficient mice. Cx47-ablation completely abolished coupling of oligodendrocytes to astrocytes. In Cx43-deficient animals, oligodendrocyte-astrocyte coupling was still present, but coupling to oligodendrocyte precursors was not observed. In Cx43/Cx30-double deficient mice, oligodendrocyte-to-astrocyte coupling was almost absent. Uncoupled oligodendrocytes showed a higher input resistance. We conclude that oligodendrocytes in white matter form a functional syncytium predominantly among each other dependent on Cx47 and Cx32 expression, while astrocytic connexins expression can promote the size of this network. PMID:20468052

  7. Human G-protein-coupled inwardly rectifying potassium channel (GIRK1) gene (KCNJ3): Localization to chromosome 2 and identification of a simple tandem repeat polymorphism

    SciTech Connect

    Stoffel, M.; Powell, K.L.; Espinosa, R. III; Philipson, L.H.; Le Beau, M.M.; Bell, G.I. )

    1994-05-01

    The gene encoding the human G-protein-coupled inwardly rectifying potassium channel designated GIRK1 (gene symbol, KCNJ3) was mapped to chromosome 2 by analyzing its segregation in a panel of human-hamster somatic cell hybrids. This assignment was confirmed by fluorescence in situ hybridization to metaphase chromosomes, and the gene was further localized to band 2q24.1. A highly informative simple tandem repeat DNA polymorphism of the form (CA)[sub n] was identified and used to localize KCNJ3 within the genetic map of the long arm of chromosome 2. 8 refs., 1 fig., 2 tabs.

  8. Description of nucleon-transfer and fusion reactions within time-dependent approaches and coupled-channel method

    SciTech Connect

    Samarin, V. V.

    2015-01-15

    The time-dependent Schrödinger equation and the method of perturbed stationary states that is based on the expansion of the total wave function for the system of two nuclear cores and a nucleon in a set of nucleon two-center functions are used to describe nucleon transfers and fusion in low-energy nuclear reactions. A set of multichannel equations that couple the relative motion of nuclei to the motion of the nucleon is obtained. The kinetic-energy coupling matrix is similar to the coupling matrix for collective excitations of nuclei.

  9. Free energy calculation using molecular dynamics simulation combined with the three dimensional reference interaction site model theory. I. Free energy perturbation and thermodynamic integration along a coupling parameter

    NASA Astrophysics Data System (ADS)

    Miyata, Tatsuhiko; Ikuta, Yasuhiro; Hirata, Fumio

    2010-07-01

    This article proposes a free energy calculation method based on the molecular dynamics simulation combined with the three dimensional reference interaction site model theory. This study employs the free energy perturbation (FEP) and the thermodynamic integration (TDI) along the coupling parameters to control the interaction potential. To illustrate the method, we applied it to a complex formation process in aqueous solutions between a crown ether molecule 18-Crown-6 (18C6) and a potassium ion as one of the simplest model systems. Two coupling parameters were introduced to switch the Lennard-Jones potential and the Coulomb potential separately. We tested two coupling procedures: one is a "sequential-coupling" to couple the Lennard-Jones interaction followed by the Coulomb coupling, and the other is a "mixed-coupling" to couple both the Lennard-Jones and the Coulomb interactions together as much as possible. The sequential-coupling both for FEP and TDI turned out to be accurate and easily handled since it was numerically well-behaved. Furthermore, it was found that the sequential-coupling had relatively small statistical errors. TDI along the mixed-coupling integral path was to be carried out carefully, paying attention to a numerical behavior of the integrand. The present model system exhibited a nonmonotonic behavior in the integrands for TDI along the mixed-coupling integral path and also showed a relatively large statistical error. A coincidence within a statistical error was obtained among the results of the free energy differences evaluated by FEP, TDI with the sequential-coupling, and TDI with the mixed-coupling. The last one is most attractive in terms of the computer power and is accurate enough if one uses a proper set of windows, taking the numerical behavior of the integrands into account. TDI along the sequential-coupling integral path would be the most convenient among the methods we tested, since it seemed to be well-balanced between the computational

  10. GIS-based channel flow and sediment transport simulation using CCHE1D coupled with AnnAGNPS

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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...

  11. Pumiliotoxin B binds to a site on the voltage-dependent sodium channel that is allosterically coupled to other binding sites.

    PubMed Central

    Gusovsky, F; Rossignol, D P; McNeal, E T; Daly, J W

    1988-01-01

    Pumiliotoxin B (PTX-B), an alkaloid that has cardiotonic and myotonic activity, increases sodium influx in guinea pig cerebral cortical synaptoneurosomes. In the presence of scorpion venom (Leiurus) or purified alpha-scorpion toxin, the PTX-B-induced sodium influx is enhanced severalfold. PTX-B alone has no effect on sodium flux in N18 neuroblastoma cells but, in the presence of alpha-scorpion toxin, stimulation of sodium influx by PTX-B reaches levels comparable to that attained with the sodium channel activator veratridine. In neuroblastoma LV9 cells, a variant mutant that lacks sodium channels, neither veratridine nor PTX-B induces sodium fluxes in either the presence or absence of alpha-scorpion toxin. In synaptoneurosomes and in N18 cells, the sodium influx induced by the combination of PTX-B and alpha-scorpion toxin is inhibited by tetrodotoxin and local anesthetics. PTX-B does not interact with two of the known toxin sites on the sodium channel, as evidenced by a lack of effect on binding of [3H]saxitoxin or [3H]batrachotoxinin A benzoate to brain synaptoneurosomes. Synergistic effects on sodium influx with alpha-scorpion toxin, beta-scorpion toxin, and brevetoxin indicate that PTX-B does not interact directly with three other toxin sites on the sodium channel. Thus, PTX-B appears to activate sodium influx by interacting with yet another site on the voltage-dependent sodium channel, a site that is coupled allosterically to sites for alpha-scorpion toxin, beta-scorpion toxin, and brevetoxin. PMID:2448797

  12. Peripheral G protein-coupled inwardly rectifying potassium (GIRK) channels are involved in delta opioid receptor-mediated anti-hyperalgesia in rat masseter muscle

    PubMed Central

    Chung, Man-Kyo; Cho, Yi Sul; Bae, Young Chul; Lee, Jongseok; Zhang, Xia; Ro, Jin Y.

    2014-01-01

    Background Although the efficacy of peripherally administered opioid has been demonstrated in preclinical and clinical studies, the underlying mechanisms of its anti-hyperalgesic effects are poorly understood. G protein-coupled inwardly rectifying potassium (GIRK) channels are linked to opioid receptors in the brain. However, the role of peripheral GIRK channels in analgesia induced by peripherally administered opioid, especially in trigeminal system, is not clear. Methods Expression of GIRK subunits in rat trigeminal ganglia (TG) was examined with RT-PCR, western blot and immunohistochemistry. Chemical profiles of GIRK expressing neurons in TG were further characterized. Behavioral and Fos experiments were performed to examine the functional involvement of GIRK channels in delta opioid receptor (DOR)-mediated anti-hyperalgesia under an acute myositis condition. Results TG expressed mRNA and proteins for GIRK1 and GIRK2 subunits. Majority of GIRK1- and GIRK2-expressing neurons were non-peptidergic afferents. Inhibition of peripheral GIRK using Tertiapin-Q (TPQ) attenuated anti-nociceptive effects of peripherally administered DOR agonist, DPDPE, on mechanical hypersensitivity in masseter muscle. Furthermore, TPQ attenuated the suppressive effects of peripheral DPDPE on neuronal activation in the subnucleus caudalis of the trigeminal nucleus (Vc) following masseteric injection of capsaicin. Conclusions Our data indicate that peripheral DOR agonist-induced suppression of mechanical hypersensitivity in the masseter muscle involves the activity of peripheral GIRK channels. These results could provide a rationale for developing a novel therapeutic approach using peripheral GIRK channel openers to mimic or supplement the effects of peripheral opioid agonist. PMID:23740773

  13. A CaV1.1 Ca2+ Channel Splice Variant with High Conductance and Voltage-Sensitivity Alters EC Coupling in Developing Skeletal Muscle

    PubMed Central

    Tuluc, Petronel; Molenda, Natalia; Schlick, Bettina; Obermair, Gerald J.; Flucher, Bernhard E.; Jurkat-Rott, Karin

    2009-01-01

    Abstract The Ca2+ channel α1S subunit (CaV1.1) is the voltage sensor in skeletal muscle excitation-contraction (EC) coupling. Upon membrane depolarization, this sensor rapidly triggers Ca2+ release from internal stores and conducts a slowly activating Ca2+ current. However, this Ca2+ current is not essential for skeletal muscle EC coupling. Here, we identified a CaV1.1 splice variant with greatly distinct current properties. The variant of the CACNA1S gene lacking exon 29 was expressed at low levels in differentiated human and mouse muscle, and up to 80% in myotubes. To test its biophysical properties, we deleted exon 29 in a green fluorescent protein (GFP)-tagged α1S subunit and expressed it in dysgenic (α1S-null) myotubes. GFP-α1SΔ29 was correctly targeted into triads and supported skeletal muscle EC coupling. However, the Ca2+ currents through GFP-α1SΔ29 showed a 30-mV left-shifted voltage dependence of activation and a substantially increased open probability, giving rise to an eightfold increased current density. This robust Ca2+ influx contributed substantially to the depolarization-induced Ca2+ transient that triggers contraction. Moreover, deletion of exon 29 accelerated current kinetics independent of the auxiliary α2δ-1 subunit. Thus, characterizing the CaV1.1Δ29 splice variant revealed the structural bases underlying the specific gating properties of skeletal muscle Ca2+ channels, and it suggests the existence of a distinct mode of EC coupling in developing muscle. PMID:19134469

  14. Sub-Barrier Fusion Calculations for the {sup 9}Li+{sup 70}Zn System

    SciTech Connect

    Balantekin, A. B.; Kocak, G.

    2008-11-11

    Sub-barrier fusion cross sections for the {sup 9}Li+{sup 70}Zn system are analyzed within the framework of the coupled channels model. We find that inclusion of the inelastic and one-neutron transfer channels in the coupled-channels calculations fails to reproduce the data. We find that possible formation of a molecular bond accompanied by two-neutron transfer may account for the observed behavior.

  15. Coupled Hartree-Fock calculations of atomic polar tensors and the dipole polarisability of the benzene molecule

    NASA Astrophysics Data System (ADS)

    Lazzeretti, P.; Malagoli, M.; Zanasi, R.

    1990-03-01

    Coupled Hartree-Fock perturbation theory has been applied within the framework of high-quality basis sets to estimate the Hartree-Fock limit for the nuclear electric shielding tensors and the electric polarisability of the benzene molecule.

  16. Allosteric coupling between proximal C-terminus and selectivity filter is facilitated by the movement of transmembrane segment 4 in TREK-2 channel

    PubMed Central

    Zhuo, Ren-Gong; Peng, Peng; Liu, Xiao-Yan; Yan, Hai-Tao; Xu, Jiang-Ping; Zheng, Jian-Quan; Wei, Xiao-Li; Ma, Xiao-Yun

    2016-01-01

    TREK-2, a member of two-pore-domain potassium channel family, regulates cellular excitability in response to diverse stimuli. However, how such stimuli control channel function remains unclear. Here, by characterizing the responses of cytosolic proximal C-terminus deletant (ΔpCt) and transmembrane segment 4 (M4)-glycine hinge mutant (G312A) to 2-Aminoethoxydiphenyl borate (2-APB), an activator of TREK-2, we show that the transduction initiated from pCt domain is allosterically coupled with the conformation of selectivity filter (SF) via the movements of M4, without depending on the original status of SF. Moreover, ΔpCt and G312A also exhibited blunted responses to extracellular alkalization, a model to induce SF conformational transition. These results suggest that the coupling between pCt domain and SF is bidirectional, and M4 movements are involved in both processes. Further mechanistic exploration reveals that the function of Phe316, a residue close to the C-terminus of M4, is associated with such communications. However, unlike TREK-2, M4-hinge of TREK-1 only controls the transmission from pCt to SF, rather than SF conformational changes triggered by pHo changes. Together, our findings uncover the unique gating properties of TREK-2, and elucidate the mechanisms for how the extracellular and intracellular stimuli harness the pore gating allosterically. PMID:26879043

  17. Gain-of-Function Mutation W493R in the Epithelial Sodium Channel Allosterically Reconfigures Intersubunit Coupling.

    PubMed

    Shobair, Mahmoud; Dagliyan, Onur; Kota, Pradeep; Dang, Yan L; He, Hong; Stutts, M Jackson; Dokholyan, Nikolay V

    2016-02-19

    Sodium absorption in epithelial cells is rate-limited by the epithelial sodium channel (ENaC) activity in lung, kidney, and the distal colon. Pathophysiological conditions, such as cystic fibrosis and Liddle syndrome, result from water-electrolyte imbalance partly due to malfunction of ENaC regulation. Because the quaternary structure of ENaC is yet undetermined, the bases of pathologically linked mutations in ENaC subunits α, β, and γ are largely unknown. Here, we present a structural model of heterotetrameric ENaC α1βα2γ that is consistent with previous cross-linking results and site-directed mutagenesis experiments. By using this model, we show that the disease-causing mutation αW493R rewires structural dynamics of the intersubunit interfaces α1β and α2γ. Changes in dynamics can allosterically propagate to the channel gate. We demonstrate that cleavage of the γ-subunit, which is critical for full channel activation, does not mediate activation of ENaC by αW493R. Our molecular dynamics simulations led us to identify a channel-activating electrostatic interaction between α2Arg-493 and γGlu-348 at the α2γ interface. By neutralizing a sodium-binding acidic patch at the α1β interface, we reduced ENaC activation of αW493R by more than 2-fold. By combining homology modeling, molecular dynamics, cysteine cross-linking, and voltage clamp experiments, we propose a dynamics-driven model for the gain-of-function in ENaC by αW493R. Our integrated computational and experimental approach advances our understanding of structure, dynamics, and function of ENaC in its disease-causing state. PMID:26668308

  18. Time-domain calculations of the 1D and 2D spectra of resonantly-coupled vibrations in liquids and proteins

    NASA Astrophysics Data System (ADS)

    Torii, Hajime

    2012-12-01

    A time-domain computational method for calculating 1D and 2D spectra of resonantly-coupled vibrations in condensed-phase systems is presented. This method simultaneously takes into account the diagonal frequency modulations, the off-diagonal vibrational couplings, and the dynamics of the system, and is applicable to systems of wide interest, e.g., the O-H stretching modes of water and alcohols, and the amide I modes of proteins. The case of the amide I mode of (Ala-d)4 in D2O solution is shown as an example.

  19. Deletion of the last five C-terminal amino acid residues of connexin43 leads to lethal ventricular arrhythmias in mice without affecting coupling via gap junction channels.

    PubMed

    Lübkemeier, Indra; Requardt, Robert Pascal; Lin, Xianming; Sasse, Philipp; Andrié, René; Schrickel, Jan Wilko; Chkourko, Halina; Bukauskas, Feliksas F; Kim, Jung-Sun; Frank, Marina; Malan, Daniela; Zhang, Jiong; Wirth, Angela; Dobrowolski, Radoslaw; Mohler, Peter J; Offermanns, Stefan; Fleischmann, Bernd K; Delmar, Mario; Willecke, Klaus

    2013-05-01

    The cardiac intercalated disc harbors mechanical and electrical junctions as well as ion channel complexes mediating propagation of electrical impulses. Cardiac connexin43 (Cx43) co-localizes and interacts with several of the proteins located at intercalated discs in the ventricular myocardium. We have generated conditional Cx43D378stop mice lacking the last five C-terminal amino acid residues, representing a binding motif for zonula occludens protein-1 (ZO-1), and investigated the functional consequences of this mutation on cardiac physiology and morphology. Newborn and adult homozygous Cx43D378stop mice displayed markedly impaired and heterogeneous cardiac electrical activation properties and died from severe ventricular arrhythmias. Cx43 and ZO-1 were co-localized at intercalated discs in Cx43D378stop hearts, and the Cx43D378stop gap junction channels showed normal coupling properties. Patch clamp analyses of isolated adult Cx43D378stop cardiomyocytes revealed a significant decrease in sodium and potassium current densities. Furthermore, we also observed a significant loss of Nav1.5 protein from intercalated discs in Cx43D378stop hearts. The phenotypic lethality of the Cx43D378stop mutation was very similar to the one previously reported for adult Cx43 deficient (Cx43KO) mice. Yet, in contrast to Cx43KO mice, the Cx43 gap junction channel was still functional in the Cx43D378stop mutant. We conclude that the lethality of Cx43D378stop mice is independent of the loss of gap junctional intercellular communication, but most likely results from impaired cardiac sodium and potassium currents. The Cx43D378stop mice reveal for the first time that Cx43 dependent arrhythmias can develop by mechanisms other than impairment of gap junction channel function. PMID:23558439

  20. Deletion of the last five C-terminal amino acid residues of connexin43 leads to lethal ventricular arrhythmias in mice without affecting coupling via gap junction channels

    PubMed Central

    Lübkemeier, Indra; Requardt, Robert Pascal; Lin, Xianming; Sasse, Philipp; Andrié, René; Schrickel, Jan Wilko; Chkourko, Halina; Bukauskas, Feliksas F.; Kim, Jung-Sun; Frank, Marina; Malan, Daniela; Zhang, Jiong; Wirth, Angela; Dobrowolski, Radoslaw; Mohler, Peter J.; Offermanns, Stefan; Fleischmann, Bernd K.; Delmar, Mario

    2013-01-01

    The cardiac intercalated disc harbors mechanical and electrical junctions as well as ion channel complexes mediating propagation of electrical impulses. Cardiac connexin43 (Cx43) co-localizes and interacts with several of the proteins located at intercalated discs in the ventricular myocardium. We have generated conditional Cx43D378stop mice lacking the last five C-terminal amino acid residues, representing a binding motif for zonula occludens protein-1 (ZO-1), and investigated the functional consequences of this mutation on cardiac physiology and morphology. Newborn and adult homozygous Cx43D378stop mice displayed markedly impaired and heterogeneous cardiac electrical activation properties and died from severe ventricular arrhythmias. Cx43 and ZO-1 were co-localized at intercalated discs in Cx43D378stop hearts, and the Cx43D378stop gap junction channels showed normal coupling properties. Patch clamp analyses of isolated adult Cx43D378stop cardiomyocytes revealed a significant decrease in sodium and potassium current densities. Furthermore, we also observed a significant loss of Nav1.5 protein from intercalated discs in Cx43D378stop hearts. The phenotypic lethality of the Cx43D378stop mutation was very similar to the one previously reported for adult Cx43 deficient (Cx43KO) mice. Yet, in contrast to Cx43KO mice, the Cx43 gap junction channel was still functional in the Cx43D378stop mutant. We conclude that the lethality of Cx43D378stop mice is independent of the loss of gap junctional intercellular communication, but most likely results from impaired cardiac sodium and potassium currents. The Cx43D378stop mice reveal for the first time that Cx43 dependent arrhythmias can develop by mechanisms other than impairment of gap junction channel function. PMID:23558439