WorldWideScience

Sample records for vibronic coupling mechanism

  1. Vibronic coupling in icosahedral systems

    CERN Document Server

    Huang, R

    2001-01-01

    consideration. In this thesis, an explanation based on the competition between the two tunneling paths on the lowest APES is proposed. It is assumed that tunneling occurs along paths of steepest descent. The reversal in sign of the tunneling splitting, calculated using the WKB method, in the icosahedral H x h Jahn-Teller system is explained in terms of different tunneling paths along which the system moves as the strength of the vibronic coupling K sub h sub sub 1 changes. It is found that this sign reversal occurs when K sub h sub sub 1 /(h/2 pi)w approx 4.1. This result is very near to the original result of K sub h sub sub 1 /(h/2 pi)w approx 3.8 obtained using a totally different method. This reversal can be explained as follows; for weak vibronic coupling, the H symmetry state is dominated by tunneling along the steepest descent path of C sub 1 symmetry which connects two D sub 3 sub d wells via one point on the D sub 3 symmetry saddle trough; for strong coupling, the A symmetry state is dominated by tun...

  2. Electron-Vibration Coupling in Molecular Materials: Assignment of Vibronic Modes from Photoelectron Momentum Mapping.

    Science.gov (United States)

    Graus, M; Grimm, M; Metzger, C; Dauth, M; Tusche, C; Kirschner, J; Kümmel, S; Schöll, A; Reinert, F

    2016-04-08

    Electron-phonon coupling is one of the most fundamental effects in condensed matter physics. We here demonstrate that photoelectron momentum mapping can reveal and visualize the coupling between specific vibrational modes and electronic excitations. When imaging molecular orbitals with high energy resolution, the intensity patterns of photoelectrons of the vibronic sidebands of molecular states show characteristic changes due to the distortion of the molecular frame in the vibronically excited state. By comparison to simulations, an assignment of specific vibronic modes is possible, thus providing unique information on the coupling between electronic and vibronic excitation.

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

    Science.gov (United States)

    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.

  4. Effects of Herzberg-Teller vibronic coupling on coherent excitation energy transfer

    Science.gov (United States)

    Zhang, Hou-Dao; Qiao, Qin; Xu, Rui-Xue; Yan, YiJing

    2016-11-01

    In this work, we study the effects of non-Condon vibronic coupling on the quantum coherence of excitation energy transfer, via the exact dissipaton-equation-of-motion evaluations on excitonic model systems. Field-triggered excitation energy transfer dynamics and two dimensional coherent spectroscopy are simulated for both Condon and non-Condon vibronic couplings. Our results clearly demonstrate that the non-Condon vibronic coupling intensifies the dynamical electronic-vibrational energy transfer and enhances the total system-and-bath quantum coherence. Moreover, the hybrid bath dynamics for non-Condon effects enriches the theoretical calculation, and further sheds light on the interpretation of the experimental nonlinear spectroscopy.

  5. Symmetry, vibrational energy redistribution and vibronic coupling: The internal conversion processes of cycloketones

    DEFF Research Database (Denmark)

    Kuhlman, Thomas Scheby; Sauer, Stephan P.A.; Sølling, Theis I.

    2012-01-01

    In this paper, we discern two basic mechanisms of internal conversion processes; one direct, where immediate activation of coupling modes leads to fast population transfer and one indirect, where internal vibrational energy redistribution leads to equidistribution of energy, i.e., ergodicity......, and slower population transfer follows. Using model vibronic coupling Hamiltonians parameterized on the basis of coupled-cluster calculations, we investigate the nature of the Rydberg to valence excited-state internal conversion in two cycloketones, cyclobutanone and cyclopentanone. The two basic mechanisms...... can amply explain the significantly different time scales for this process in the two molecules, a difference which has also been reported in recent experimental findings [T. S. Kuhlman, T. I. Sølling, and K. B. Møller, ChemPhysChem. 13, 820 (2012)]...

  6. Forces in EDO-TTF: Theoretical study of isotope and charge effects on vibronic coupling

    Science.gov (United States)

    Tokunaga, Ken

    Isotope and charge effects on vibronic coupling constant (V) and energy gradient (g) of ethylenedioxy-tetrathiafulvalen (EDO-TTF) upon the electron injection into cation and electron removal from neutral molecule are investigated. It is found that normal modes which include C = C stretching motion generally have large V and g. For electron removal, three normal modes (v460, v470, and v480) have large Vi+ and gi+, and deuteration results in decrease of V46+ and increase of V47+. For electron injection, five normal modes (ν+42, ν+44, ν+45, ν+47, and ν+48) have large vi0 and gi0 deuteration results in increase of V045 and V048 and decrease of V047. From the analysis of vibronic coupling constants using vibronic coupling density (VCD), regional vibronic coupling constant (RVCC), and atomic vibronic coupling constant (AVCC), it is revealed that the change in normal mode vectors (d) due to the deuteration and electron removal (or injection) leads to the change in V.

  7. Towards quantification of vibronic coupling in photosynthetic antenna complexes

    Energy Technology Data Exchange (ETDEWEB)

    Singh, V. P.; Westberg, M.; Wang, C.; Gellen, T.; Engel, G. S., E-mail: gsengel@uchicago.edu [Department of Chemistry, The James Franck Institute and The Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637 (United States); Dahlberg, P. D. [Graduate Program in the Biophysical Sciences, The James Franck Institute and The Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637 (United States); Gardiner, A. T.; Cogdell, R. J. [Department of Botany, Institute of Molecular Cell and Systems Biology, University of Glasgow, Glasgow, Scotland (United Kingdom)

    2015-06-07

    Photosynthetic antenna complexes harvest sunlight and efficiently transport energy to the reaction center where charge separation powers biochemical energy storage. The discovery of existence of long lived quantum coherence during energy transfer has sparked the discussion on the role of quantum coherence on the energy transfer efficiency. Early works assigned observed coherences to electronic states, and theoretical studies showed that electronic coherences could affect energy transfer efficiency—by either enhancing or suppressing transfer. However, the nature of coherences has been fiercely debated as coherences only report the energy gap between the states that generate coherence signals. Recent works have suggested that either the coherences observed in photosynthetic antenna complexes arise from vibrational wave packets on the ground state or, alternatively, coherences arise from mixed electronic and vibrational states. Understanding origin of coherences is important for designing molecules for efficient light harvesting. Here, we give a direct experimental observation from a mutant of LH2, which does not have B800 chromophores, to distinguish between electronic, vibrational, and vibronic coherence. We also present a minimal theoretical model to characterize the coherences both in the two limiting cases of purely vibrational and purely electronic coherence as well as in the intermediate, vibronic regime.

  8. Towards quantification of vibronic coupling in photosynthetic antenna complexes.

    Science.gov (United States)

    Singh, V P; Westberg, M; Wang, C; Dahlberg, P D; Gellen, T; Gardiner, A T; Cogdell, R J; Engel, G S

    2015-06-07

    Photosynthetic antenna complexes harvest sunlight and efficiently transport energy to the reaction center where charge separation powers biochemical energy storage. The discovery of existence of long lived quantum coherence during energy transfer has sparked the discussion on the role of quantum coherence on the energy transfer efficiency. Early works assigned observed coherences to electronic states, and theoretical studies showed that electronic coherences could affect energy transfer efficiency--by either enhancing or suppressing transfer. However, the nature of coherences has been fiercely debated as coherences only report the energy gap between the states that generate coherence signals. Recent works have suggested that either the coherences observed in photosynthetic antenna complexes arise from vibrational wave packets on the ground state or, alternatively, coherences arise from mixed electronic and vibrational states. Understanding origin of coherences is important for designing molecules for efficient light harvesting. Here, we give a direct experimental observation from a mutant of LH2, which does not have B800 chromophores, to distinguish between electronic, vibrational, and vibronic coherence. We also present a minimal theoretical model to characterize the coherences both in the two limiting cases of purely vibrational and purely electronic coherence as well as in the intermediate, vibronic regime.

  9. Vibronic coupling in the superoxide anion: the vibrational dependence of the photoelectron angular distribution.

    Science.gov (United States)

    Van Duzor, Matthew; Mbaiwa, Foster; Wei, Jie; Singh, Tulsi; Mabbs, Richard; Sanov, Andrei; Cavanagh, Steven J; Gibson, Stephen T; Lewis, Brenton R; Gascooke, Jason R

    2010-11-07

    We present a comprehensive photoelectron imaging study of the O(2)(X  (3)Σ(g)(-),v(')=0-6)←O(2)(-)(X  (2)Π(g),v(")=0) and O(2)(a (1)Δ(g),v(')=0-4)←O(2)(-)(X  (2)Π(g),v(")=0) photodetachment bands at wavelengths between 900 and 455 nm, examining the effect of vibronic coupling on the photoelectron angular distribution (PAD). This work extends the v(')=1-4 data for detachment into the ground electronic state, presented in a recent communication [R. Mabbs, F. Mbaiwa, J. Wei, M. Van Duzor, S. T. Gibson, S. J. Cavanagh, and B. R. Lewis, Phys. Rev. A 82, 011401(R) (2010)]. Measured vibronic intensities are compared to Franck-Condon predictions and used as supporting evidence of vibronic coupling. The results are analyzed within the context of the one-electron, zero core contribution (ZCC) model [R. M. Stehman and S. B. Woo, Phys. Rev. A 23, 2866 (1981)]. For both bands, the photoelectron anisotropy parameter variation with electron kinetic energy, β(E), displays the characteristics of photodetachment from a d-like orbital, consistent with the π(g)(∗) 2p highest occupied molecular orbital of O(2)(-). However, differences exist between the β(E) trends for detachment into different vibrational levels of the X  (3)Σ(g)(-) and a (1)Δ(g) electronic states of O(2). The ZCC model invokes vibrational channel specific "detachment orbitals" and attributes this behavior to coupling of the electronic and nuclear motion in the parent anion. The spatial extent of the model detachment orbital is dependent on the final state of O(2): the higher the neutral vibrational excitation, the larger the electron binding energy. Although vibronic coupling is ignored in most theoretical treatments of PADs in the direct photodetachment of molecular anions, the present findings clearly show that it can be important. These results represent a benchmark data set for a relatively simple system, upon which to base rigorous tests of more sophisticated models.

  10. Optical microcavities enhance the exciton coherence length and eliminate vibronic coupling in J-aggregates

    Energy Technology Data Exchange (ETDEWEB)

    Spano, F. C. [Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States)

    2015-05-14

    The properties of polaritons in J-aggregate microcavities are explored using a Hamiltonian which treats exciton-vibrational coupling and exciton-photon coupling on equal footing. When the cavity mode is resonant with the lowest-energy (0-0) transition in the J-aggregate, two polaritons are formed, the lowest-energy polariton (LP) and its higher-energy partner (P{sub 1}), separated by the Rabi splitting. Strong coupling between the material and cavity modes leads to a decoupling of the exciton and vibrational degrees of freedom and an overall reduction of disorder within the LP. Such effects lead to an expanded material coherence length in the LP which leads to enhanced radiative decay rates. Additional spectral signatures include an amplification of the 0-0 peak coincident with a reduction in the 0-1 peak in the photoluminescence spectrum. It is also shown that the same cavity photon responsible for the LP/P{sub 1} splitting causes comparable splittings in the higher vibronic bands due to additional resonances between vibrationally excited states in the electronic ground state manifold and higher energy vibronic excitons.

  11. Vibronic coupling in molecular crystals: A Franck-Condon Herzberg-Teller model of H-aggregate fluorescence based on quantum chemical cluster calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wykes, M., E-mail: mikewykes@gmail.com; Parambil, R.; Gierschner, J. [Madrid Institute for Advanced Studies, IMDEA Nanoscience, Calle Faraday 9, Campus Cantoblanco, 28049 Madrid (Spain); Beljonne, D. [Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, 7000 Mons (Belgium)

    2015-09-21

    Here, we present a general approach to treating vibronic coupling in molecular crystals based on atomistic simulations of large clusters. Such clusters comprise model aggregates treated at the quantum chemical level embedded within a realistic environment treated at the molecular mechanics level. As we calculate ground and excited state equilibrium geometries and vibrational modes of model aggregates, our approach is able to capture effects arising from coupling to intermolecular degrees of freedom, absent from existing models relying on geometries and normal modes of single molecules. Using the geometries and vibrational modes of clusters, we are able to simulate the fluorescence spectra of aggregates for which the lowest excited state bears negligible oscillator strength (as is the case, e.g., ideal H-aggregates) by including both Franck-Condon (FC) and Herzberg-Teller (HT) vibronic transitions. The latter terms allow the adiabatic excited state of the cluster to couple with vibrations in a perturbative fashion via derivatives of the transition dipole moment along nuclear coordinates. While vibronic coupling simulations employing FC and HT terms are well established for single-molecules, to our knowledge this is the first time they are applied to molecular aggregates. Here, we apply this approach to the simulation of the low-temperature fluorescence spectrum of para-distyrylbenzene single-crystal H-aggregates and draw comparisons with coarse-grained Frenkel-Holstein approaches previously extensively applied to such systems.

  12. Vibronic coupling in molecular crystals: A Franck-Condon Herzberg-Teller model of H-aggregate fluorescence based on quantum chemical cluster calculations

    Science.gov (United States)

    Wykes, M.; Parambil, R.; Beljonne, D.; Gierschner, J.

    2015-09-01

    Here, we present a general approach to treating vibronic coupling in molecular crystals based on atomistic simulations of large clusters. Such clusters comprise model aggregates treated at the quantum chemical level embedded within a realistic environment treated at the molecular mechanics level. As we calculate ground and excited state equilibrium geometries and vibrational modes of model aggregates, our approach is able to capture effects arising from coupling to intermolecular degrees of freedom, absent from existing models relying on geometries and normal modes of single molecules. Using the geometries and vibrational modes of clusters, we are able to simulate the fluorescence spectra of aggregates for which the lowest excited state bears negligible oscillator strength (as is the case, e.g., ideal H-aggregates) by including both Franck-Condon (FC) and Herzberg-Teller (HT) vibronic transitions. The latter terms allow the adiabatic excited state of the cluster to couple with vibrations in a perturbative fashion via derivatives of the transition dipole moment along nuclear coordinates. While vibronic coupling simulations employing FC and HT terms are well established for single-molecules, to our knowledge this is the first time they are applied to molecular aggregates. Here, we apply this approach to the simulation of the low-temperature fluorescence spectrum of para-distyrylbenzene single-crystal H-aggregates and draw comparisons with coarse-grained Frenkel-Holstein approaches previously extensively applied to such systems.

  13. Communication: Vibrational and vibronic coherences in the two dimensional spectroscopy of coupled electron-nuclear motion

    Energy Technology Data Exchange (ETDEWEB)

    Albert, Julian; Falge, Mirjam; Hildenbrand, Heiko; Engel, Volker [Universität Würzburg, Institut für Physikalische und Theoretische Chemie, Emil-Fischer-Str. 42, Campus Nord, Am Hubland, 97074 Würzburg (Germany); Gomez, Sandra; Sola, Ignacio R. [Departamento de Quimica Fisica, Universidad Complutense, 28040 Madrid (Spain)

    2015-07-28

    We theoretically investigate the photon-echo spectroscopy of coupled electron-nuclear quantum dynamics. Two situations are treated. In the first case, the Born-Oppenheimer (adiabatic) approximation holds. It is then possible to interpret the two-dimensional (2D) spectra in terms of vibrational motion taking place in different electronic states. In particular, pure vibrational coherences which are related to oscillations in the time-dependent third-order polarization can be identified. This concept fails in the second case, where strong non-adiabatic coupling leads to the breakdown of the Born-Oppenheimer-approximation. Then, the 2D-spectra reveal a complicated vibronic structure and vibrational coherences cannot be disentangled from the electronic motion.

  14. Vibronic coupling explains the ultrafast carotenoid-to-bacteriochlorophyll energy transfer in natural and artificial light harvesters

    CERN Document Server

    Perlík, Václav; Cranston, Laura J; Cogdell, Richard J; Lincoln, Craig N; Savolainen, Janne; Šanda, František; Mančal, Tomáš; Hauer, Jürgen

    2015-01-01

    The initial energy transfer in photosynthesis occurs between the light-harvesting pigments and on ultrafast timescales. We analyze the carotenoid to bacteriochlorophyll energy transfer in LH2 Marichromatium purpuratum as well as in an artificial light-harvesting dyad system by using transient grating and two-dimensional electronic spectroscopy with 10 fs time resolution. We find that F\\"orster-type models reproduce the experimentally observed 60 fs transfer times, but overestimate coupling constants, which leads to a disagreement with both linear absorption and electronic 2D-spectra. We show that a vibronic model, which treats carotenoid vibrations on both electronic ground and excited state as part of the system's Hamiltonian, reproduces all measured quantities. Importantly, the vibronic model presented here can explain the fast energy transfer rates with only moderate coupling constants, which are in agreement with structure based calculations. Counterintuitively, the vibrational levels on the carotenoid el...

  15. Vibronic coupling explains the ultrafast carotenoid-to-bacteriochlorophyll energy transfer in natural and artificial light harvesters

    Science.gov (United States)

    Perlík, Václav; Seibt, Joachim; Cranston, Laura J.; Cogdell, Richard J.; Lincoln, Craig N.; Savolainen, Janne; Šanda, František; Mančal, Tomáš; Hauer, Jürgen

    2015-06-01

    The initial energy transfer steps in photosynthesis occur on ultrafast timescales. We analyze the carotenoid to bacteriochlorophyll energy transfer in LH2 Marichromatium purpuratum as well as in an artificial light-harvesting dyad system by using transient grating and two-dimensional electronic spectroscopy with 10 fs time resolution. We find that Förster-type models reproduce the experimentally observed 60 fs transfer times, but overestimate coupling constants, which lead to a disagreement with both linear absorption and electronic 2D-spectra. We show that a vibronic model, which treats carotenoid vibrations on both electronic ground and excited states as part of the system's Hamiltonian, reproduces all measured quantities. Importantly, the vibronic model presented here can explain the fast energy transfer rates with only moderate coupling constants, which are in agreement with structure based calculations. Counterintuitively, the vibrational levels on the carotenoid electronic ground state play the central role in the excited state population transfer to bacteriochlorophyll; resonance between the donor-acceptor energy gap and the vibrational ground state energies is the physical basis of the ultrafast energy transfer rates in these systems.

  16. Vibronic coupling explains the ultrafast carotenoid-to-bacteriochlorophyll energy transfer in natural and artificial light harvesters

    Energy Technology Data Exchange (ETDEWEB)

    Perlík, Václav; Seibt, Joachim; Šanda, František; Mančal, Tomáš [Institute of Physics, Faculty of Mathematics and Physics, Charles University in Prague, Ke Karlovu 5, Prague 121 16 (Czech Republic); Cranston, Laura J.; Cogdell, Richard J. [Institute of Molecular Cell and System Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow Biomedical Research Centre, 120 University Place, Glasgow G12 8TA, Scotland (United Kingdom); Lincoln, Craig N.; Hauer, Jürgen, E-mail: juergen.hauer@tuwien.ac.at [Photonics Institute, Vienna University of Technology, Gusshausstrasse 27, 1040 Vienna (Austria); Savolainen, Janne [Department of Physical Chemistry II, Ruhr-University Bochum, 44780 Bochum (Germany)

    2015-06-07

    The initial energy transfer steps in photosynthesis occur on ultrafast timescales. We analyze the carotenoid to bacteriochlorophyll energy transfer in LH2 Marichromatium purpuratum as well as in an artificial light-harvesting dyad system by using transient grating and two-dimensional electronic spectroscopy with 10 fs time resolution. We find that Förster-type models reproduce the experimentally observed 60 fs transfer times, but overestimate coupling constants, which lead to a disagreement with both linear absorption and electronic 2D-spectra. We show that a vibronic model, which treats carotenoid vibrations on both electronic ground and excited states as part of the system’s Hamiltonian, reproduces all measured quantities. Importantly, the vibronic model presented here can explain the fast energy transfer rates with only moderate coupling constants, which are in agreement with structure based calculations. Counterintuitively, the vibrational levels on the carotenoid electronic ground state play the central role in the excited state population transfer to bacteriochlorophyll; resonance between the donor-acceptor energy gap and the vibrational ground state energies is the physical basis of the ultrafast energy transfer rates in these systems.

  17. Geometric phase effects in low-energy dynamics near conical intersections: a study of the multidimensional linear vibronic coupling model.

    Science.gov (United States)

    Joubert-Doriol, Loïc; Ryabinkin, Ilya G; Izmaylov, Artur F

    2013-12-21

    In molecular systems containing conical intersections (CIs), a nontrivial geometric phase (GP) appears in the nuclear and electronic wave functions in the adiabatic representation. We study GP effects in nuclear dynamics of an N-dimensional linear vibronic coupling (LVC) model. The main impact of GP on low-energy nuclear dynamics is reduction of population transfer between the local minima of the LVC lower energy surface. For the LVC model, we proposed an isometric coordinate transformation that confines non-adiabatic effects within a two-dimensional subsystem interacting with an N - 2 dimensional environment. Since environmental modes do not couple electronic states, all GP effects originate from nuclear dynamics within the subsystem. We explored when the GP affects nuclear dynamics of the isolated subsystem, and how the subsystem-environment interaction can interfere with GP effects. Comparing quantum dynamics with and without GP allowed us to devise simple rules to determine significance of the GP for nuclear dynamics in this model.

  18. Vibronic Coupling in the Ground State of Vinylidene ˜{X} ^1A_1 H_2CC

    Science.gov (United States)

    Gibson, Stephen T.; Laws, Benjamin A.; Guo, Hua; Neumark, Daniel; Lineberger, Carl; Field, Robert W.

    2017-06-01

    The nature of the isomeration process that turns vinylidene H_2CC to acetylene HCCH, requiring a 1,2-hydrogen atom shift across the molecule, is a long standing puzzle that has its origin in a 1989 photoelectron measurement of vinylidide (H_2CC^-). In recent years the photoelectron spectrum of vinylidide has been revisited, using improved experimental techniques, including velocity-map imaging for the detection of photoelectrons, low-temperature near-threshold methods (cryo-SEVI), and sophisticated ab inito calculations. The simple normal-mode structure, 1064 nm velocity-map image illustrated, is proving a challenge to decipher. However, the dramatic change in the photoelectron angular distribution of the inner-ring structure is characteristic of vibronic coupling. The lowest electronic state with the correct symmetry, ˜{B} ^{1}B_2, is 4eV higher in energy. K. M. Ervin et al. J. Chem. Phys. 91 5974 (1991) J. A. De Vine et al. J. Am. Chem. Soc. 138 16417 (2016) L. Guo et al. J. Phys. Chem. 119 8488 (2015) A. Weaver et al. J. Chem. Phys. 94 1740 (1991) Research supported by the Australian Research Council Discovery Project Grant DP160102585.

  19. Vibronic coupling in Frenkel and charge-transfer states of oligothiophene crystals

    NARCIS (Netherlands)

    Stradomska, Anna; Kulig, Waldemar; Petelenz, Piotr

    A novel approach, recently proposed to describe exciton phonon coupling in Frenkel states of an infinite molecular crystal, is generalized to incorporate charge-transfer (CT) excitons. Both types of electronic excitations are treated on the same footing. The corresponding Hamiltonian in the Lang

  20. The effects of vibronic coupling on the photophysics of pi-conjugated oligomers and polymers

    Science.gov (United States)

    Yamagata, Hajime

    A theoretical model describing photophysics of pi-conjugated aggregates, such as molecular crystals and polymer thin films, is developed. A Holstein-like Hamiltonian expressed with a multi-particle basis set is used to evaluate absorption and photoluminescence (PL) spectra. An analysis with line strength ratio proves to be a powerful diagnostic tool to obtain additional spectral signatures with which to distinguish H- vs. J-aggregation. For the H-aggregates absorption peak ratio, A 0-0/A 0-1, diminishes as the excitonic coupling increases. Also the PL peak ratio, I 0-0/I 0-1, is zero at T=0K with no disorder and the value increases as temperature and disorder increase. By contrast the J-aggregates show the opposite trends. Furthermore we will show the PL peak ratio provides a direct measurement of the exciton coherence length for a linear J-aggregate and could be expressed as I0-0/I 0-1 = Ncoh/gamma2. We will also show that it is inversely proportional to square root of temperature (T-1/2). Applying our theory to the herringbone style oligoacene molecular crystals, we show the lowest singlet exciton states are highly influenced by charge transfer (CT) states and the well known energetic gap in two polarized absorption spectra, so called Davydov Splitting (DS), is a product of the interaction. We have successfully reproduced the DS for all three oligoacenes without any free parameters. Inspired by the CT contribution in oligoacene crystals, we further develop Wannier-Mott exciton model and apply to disorder-free polydiacetylene (PDA) quantum wires, which have been shown to be extremely emissive. We will show the quantum wire is a J-aggregate and we once again derive the peak ratio and the coherence size relation, I0-0/I 0-1 = kappaNcoh/gamma 2, where kappa is a prefactor close to unity. Typical photophysical properties of polymer pi-stacks such as those occurring in P3HT films are well explained by the simple linear H-aggregate model. However several groups have

  1. Geometric phase effects in excited state dynamics through a conical intersection in large molecules: N-dimensional linear vibronic coupling model study.

    Science.gov (United States)

    Li, Jiaru; Joubert-Doriol, Loïc; Izmaylov, Artur F

    2017-08-14

    We investigate geometric phase (GP) effects in nonadiabatic transitions through a conical intersection (CI) in an N-dimensional linear vibronic coupling (ND-LVC) model. This model allows for the coordinate transformation encompassing all nonadiabatic effects within a two-dimensional (2D) subsystem, while the other N - 2 dimensions form a system of uncoupled harmonic oscillators identical for both electronic states and coupled bi-linearly with the subsystem coordinates. The 2D subsystem governs ultra-fast nonadiabatic dynamics through the CI and provides a convenient model for studying GP effects. Parameters of the original ND-LVC model define the Hamiltonian of the transformed 2D subsystem and thus influence GP effects directly. Our analysis reveals what values of ND-LVC parameters can introduce symmetry breaking in the 2D subsystem that diminishes GP effects.

  2. Mutations to R. sphaeroides Reaction Center Perturb Energy Levels and Vibronic Coupling but Not Observed Energy Transfer Rates.

    Science.gov (United States)

    Flanagan, Moira L; Long, Phillip D; Dahlberg, Peter D; Rolczynski, Brian S; Massey, Sara C; Engel, Gregory S

    2016-03-10

    The bacterial reaction center is capable of both efficiently collecting and quickly transferring energy within the complex; therefore, the reaction center serves as a convenient model for both energy transfer and charge separation. To spectroscopically probe the interactions between the electronic excited states on the chromophores and their intricate relationship with vibrational motions in their environment, we examine coherences between the excited states. Here, we investigate this question by introducing a series of point mutations within 12 Å of the special pair of bacteriochlorophylls in the Rhodobacter sphaeroides reaction center. Using two-dimensional spectroscopy, we find that the time scales of energy transfer dynamics remain unperturbed by these mutations. However, within these spectra, we detect changes in the mixed vibrational-electronic coherences in these reaction centers. Our results indicate that resonance between bacteriochlorophyll vibrational modes and excitonic energy gaps promote electronic coherences and support current vibronic models of photosynthetic energy transfer.

  3. Manifestations of Vibronic Coupling Effects in Molecular Spectroscopy: from the Quenching of Excitonic Energy Splittings to the Clements Bands of SO2

    Science.gov (United States)

    Koppel, Horst

    2013-06-01

    We investigate the excitation of vibrational modes and its impact on the excitonic energy splittings in doubly hydrogen-bonded molecular dimers. The experimental analysis, performed in collaboration by S. Leutwyler and coworkers (Univ. Bern), is based on high-resolution resonant two-photon ionization spectroscopy. The potential energy surfaces underlying the theoretical investigation are obtained at the RICC2/aug-cc-pVTZ level and are used for the dynamical analysis in the framework of a well-established vibronic coupling approach. The vertical electronic Davydov splitting of the S_1 and S_2 excited states exceeds the observed excitonic splitting by a factor of 10--40. This discrepancy can be understood by considering the quenching of the excitonic splitting by the excitation of vibrational modes in the electronic transition. Two different approaches have been employed and found to reconcile theory and experiment. The analysis of the vibronic structure of the S_2 ← S_0 excitation spectrum focusses on the ortho-cyanophenol dimer as a representative example. Most of the observed spectral features can be reproduced by the calculations, although some deviations remain. In the second part, new results on the UV absorption spectrum of SO_2 will be presented. This is complementary to the excitonic systems in that higher vibrational energies are involved and a conical intersection is accessible to the nuclear motion. Using the concept of regularized diabatic states in combination with high-accuracy MRCI potential energy surfaces, semi-quantitative agreement with the complex experimental (low-resolution) spectrum has been achieved for the first time. P. Ottiger, S. Leutwyler and H. Köppel, J. Chem. Phys. 136, 174308 (2012). S. Kopec, P. Ottiger, S. Leutwyler and H. Köppel, J. Chem. Phys. 137, 184312 (2012). H. Köppel and B. Schubert, Mol. Phys. 104, 1069 (2006). C. Leveque, A. Komainda, R. Taieb and H. Köppel, J. Chem. Phys. 138, 044320 (2013).

  4. Vibronic couplings in the C 1s-Rydberg and valence excitations of C{sub 2}H{sub 2}, revealed by angle-resolved photoion yield spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Masuda, Suomi [Graduate School for Advanced Studies, Institute for Molecular Science, Okazaki 444-8585 (Japan); Gejo, Tatsuo [University of Hyogo, Kamigori-cho 678-1297 (Japan); Hiyama, Miyabi [Graduate School for Advanced Studies, Institute for Molecular Science, Okazaki 444-8585 (Japan); Kosugi, Nobuhiro [Graduate School for Advanced Studies, Institute for Molecular Science, Okazaki 444-8585 (Japan)]. E-mail: kosugi@ims.ac.jp

    2005-06-15

    High resolution angle-resolved ion-yield spectra are reported for the C1s->Rydberg excitations of acetylene. Vibronic coupling features are found in the energy regions of 3s{sigma}{sub g}/3{sigma}{sub u}*, 3p{sigma}{sub u}, and near threshold. By increasing retarding potentials for ion detectors to select more energetic fragmentation channels, the feature observed in the 90{sup o} direction is assigned to the C1s->3{sigma}{sub u}* valence state coupled with the C1s->1{pi}{sub g}* excited state via cis bending ({pi}{sub u}) vibrational mode.

  5. Monte-Carlo Simulations of Spin-Crossover Phenomena Based on a Vibronic Ising-like Model with Realistic Parameters

    CERN Document Server

    Ye, Hong-zhou; Jiang, Hong

    2014-01-01

    Materials with spin-crossover (SCO) properties hold great potentials in information storage and therefore have received a lot of concerns in the recent decades. The hysteresis phenomena accompanying SCO is attributed to the intermolecular cooperativity whose underlying mechanism may have a vibronic origin. In this work, a new vibronic Ising-like model in which the elastic coupling between SCO centers is included by considering harmonic stretching and bending (SAB) interactions is proposed and solved by Monte Carlo simulations. The key parameters in the new model, $k_1$ and $k_2$, corresponding to the elastic constant of the stretching and bending mode, respectively, can be directly related to the macroscopic bulk and shear modulus of the material in study, which can be readily estimated either based on experimental measurements or first-principles calculations. The convergence issue in the MC simulations of the thermal hysteresis has been carefully checked, and it was found that the stable hysteresis loop can...

  6. Reassigning the CaH+ 11Σ → 21Σ vibronic transition with CaD+

    Science.gov (United States)

    Condoluci, J.; Janardan, S.; Calvin, A. T.; Rugango, R.; Shu, G.; Sherrill, C. D.; Brown, K. R.

    2017-12-01

    We observe vibronic transitions in CaD+ between the 11Σ and 21Σ electronic states by resonance enhanced multiphoton photodissociation spectroscopy in a Coulomb crystal. The vibronic transitions are compared with previous measurements on CaH+. The result is a revised assignment of the CaH+ vibronic levels and a disagreement with multi-state-complete-active-space second-order perturbation theory theoretical calculations by approximately 700 cm-1. Updated high-level coupled-cluster calculations that include core-valence correlations reduce the disagreement between theory and experiment to 300 cm-1.

  7. Vibronic effects in the spectroscopy and dynamics of C-phycocyanin

    Science.gov (United States)

    Womick, Jordan M.; West, Brantley A.; Scherer, Norbert F.; Moran, Andrew M.

    2012-08-01

    Femtosecond laser spectroscopies are used to investigate the influence of intramolecular nuclear modes on electronic relaxation in the cyanobacterial light harvesting protein, C-phycocyanin (CPC). Of particular interest are sub-ps dynamics localized on pairs of closely spaced phycocyanobilin pigments (i.e. dimers). Experiments conducted under different polarization conditions are used to distinguish isotropic and anisotropic vibrational modes within the dimers. Two isotropic nuclear modes are detected near 185 and 260 cm-1 using two-dimensional photon echo spectroscopy. In addition, a transient absorption anisotropy measurement reveals vibrational resonances associated with (out-of-plane) anisotropic nuclear modes near 640 and 815 cm-1. We investigate two possible origins for the recurrences in the anisotropy. A mechanism involving ground state nuclear coherences in the Condon approximation is ruled out by comparing the potential energy surfaces of the excitons to the direction of wavepacket motion. Electronic structure calculations suggest that non-Condon effects are the most likely explanation for the beats observed in the anisotropy. Such non-Condon effects also hold interesting implications for the vibronic exciton electronic structure of CPC. We calculate non-Condon intermolecular couplings in the dimer as large as 10 cm-1, which suggests that these effects are not negligible and deserve further consideration. Our findings provide additional insights into the sub-100 fs vibronic relaxation channel found in the closely related protein, allophycocyanin, whose pigment dimers possess nearly the same geometry and intermolecular Coulombic interactions as CPC. This study underscores the complex interplay of intramolecular vibronic coupling and site energy tuning in photosynthetic light harvesting.

  8. Coupled Acoustic-Mechanical Bandgaps

    DEFF Research Database (Denmark)

    Jensen, Jakob Søndergaard; Kook, Junghwan

    2016-01-01

    In this work, we study the existence of coupled bandgaps for corrugated plate structures and acoustic channels. The study is motivated by the observation that the performance of traditional bandgap structures, such as periodic plates, may be compromised due to the coupling to a surrounding acoust...... domains into account. Additionally, the coupling is shown to introduce extra gaps in the band structure due to modal interaction and the appearance of a cut-on frequency for the fundamental acoustic mode.......In this work, we study the existence of coupled bandgaps for corrugated plate structures and acoustic channels. The study is motivated by the observation that the performance of traditional bandgap structures, such as periodic plates, may be compromised due to the coupling to a surrounding acoustic...... medium and the presence of acoustic resonances. It is demonstrated that corrugation of the plate structure can introduce bending wave bandgaps and bandgaps in the acoustic domain in overlapping and audible frequency ranges. This effect is preserved also when taking the physical coupling between the two...

  9. Rabi-vibronic resonance with large number of vibrational quanta

    OpenAIRE

    Glenn, R.; Raikh, M. E.

    2011-01-01

    We study theoretically the Rabi oscillations of a resonantly driven two-level system linearly coupled to a harmonic oscillator (vibrational mode) with frequency, \\omega_0. We show that for weak coupling, \\omega_p \\ll \\omega_0, where \\omega_p is the polaronic shift, Rabi oscillations are strongly modified in the vicinity of the Rabi-vibronic resonance \\Omega_R = \\omega_0, where \\Omega_R is the Rabi frequency. The width of the resonance is (\\Omega_R-\\omega_0) \\sim \\omega_p^{2/3} \\omega_0^{1/3} ...

  10. Mixed-Valence Molecular Unit for Quantum Cellular Automata: Beyond the Born-Oppenheimer Paradigm through the Symmetry-Assisted Vibronic Approach.

    Science.gov (United States)

    Clemente-Juan, Juan Modesto; Palii, Andrew; Coronado, Eugenio; Tsukerblat, Boris

    2016-08-09

    In this article, we focus on the electron-vibrational problem of the tetrameric mixed-valence (MV) complexes proposed for implementation as four-dot molecular quantum cellular automata (mQCA).1 Although the adiabatic approximation explored in ref 2 is an appropriate tool for the qualitative analysis of the basic characteristics of mQCA, like vibronic trapping of the electrons encoding binary information and cell-cell response, it loses its accuracy providing moderate vibronic coupling and fails in the description of the discrete pattern of the vibronic levels. Therefore, a precise solution of the quantum-mechanical vibronic problem is of primary importance for the evaluation of the shapes of the electron transfer optical absorption bands and quantitative analysis of the main parameters of tetrameric quantum cells. Here, we go beyond the Born-Oppenheimer paradigm and present a solution of the quantum-mechanical pseudo Jahn-Teller (JT) vibronic problem in bielectronic MV species (exemplified by the tetra-ruthenium complexes) based on the recently developed symmetry-assisted approach.3,4 The mathematical approach to the vibronic eigenproblem takes into consideration the point symmetry basis, and therefore, the total matrix of the JT Hamiltonian is blocked to the maximum extent. The submatrices correspond to the irreducible representations (irreps) of the point group. With this tool, we also extend the theory of the mQCA cell beyond the limit of prevailing Coulomb repulsion in the electronic pair (adopted in ref 2), and therefore, the general pseudo-JT problems for spin-singlet ((1)B1g, 2(1)A1g, (1)B2g, (1)Eu) ⊗ (b1g + eu) and spin-triplet states ((3)A2g, (3)B1g, 2(3)Eu) ⊗ (b1g + eu) in a square-planar bielectronic system are solved. The obtained symmetry-adapted electron-vibrational functions are employed for the calculation of the profiles (shape functions) of the charge transfer absorption bands in the tetrameric MV complexes and for the discussion of the

  11. Full-dimensional treatment of short-time vibronic dynamics in a molecular high-order-harmonic-generation process in methane

    Science.gov (United States)

    Patchkovskii, Serguei; Schuurman, Michael S.

    2017-11-01

    We present derivation and implementation of the multiconfigurational strong-field approximation with Gaussian nuclear wave packets (MC-SFA-GWP)—a version of the molecular strong-field approximation which treats all electronic and nuclear degrees of freedom, including their correlations, quantum mechanically. The technique allows realistic simulation of high-order-harmonic emission in polyatomic molecules without invoking reduced-dimensionality models for the nuclear motion or the electronic structure. We use MC-SFA-GWP to model isotope effects in high-order-harmonic-generation (HHG) spectroscopy of methane. The HHG emission in this molecule transiently involves the strongly vibronically coupled F22 electronic state of the CH4+ cation. We show that the isotopic HHG ratio in methane contains signatures of (a) field-free vibronic dynamics at the conical intersection (CI); (b) resonant features in the recombination cross sections; (c) laser-driven bound-state dynamics; as well as (d) the well-known short-time Gaussian decay of the emission. We assign the intrinsic vibronic feature (a) to a relatively long-lived (≥4 fs) vibronic wave packet of the singly excited ν4 (t2) and ν2 (e ) vibrational modes, strongly coupled to the components of the F22 electronic state. We demonstrate that these physical effects differ in their dependence on the wavelength, intensity, and duration of the driving pulse, allowing them to be disentangled. We thus show that HHG spectroscopy provides a versatile tool for exploring both conical intersections and resonant features in photorecombination matrix elements in the regime not easily accessible with other techniques.

  12. Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes.

    Science.gov (United States)

    Xie, Yu; Jiang, Shengshi; Zheng, Jie; Lan, Zhenggang

    2017-12-21

    Photoinduced excited-state electron and energy transfer processes are crucial in biological photoharvesting systems and organic photovoltaic devices. We discuss the construction of a diabatic vibronic Hamiltonian for the proper treatment of these processes involving the projection approach acting on both electronic wave functions and vibrational modes. In the electronic part, the wave function projection approach is used to construct the diabatic Hamiltonian in which both local excited states and charge-transfer states are included on the same footing. For the vibrational degrees of freedom, the vibronic couplings in the diabatic Hamiltonian are obtained in the basis of the pseudonormal modes localized on each monomer site by applying delocalized-to-localized mode projection. This systematic approach allows us to construct the vibronic diabatic Hamiltonian in molecular aggregates.

  13. Multidimensional treatment of stochastic solvent dynamics in photoinduced proton-coupled electron transfer processes: sequential, concerted, and complex branching mechanisms.

    Science.gov (United States)

    Soudackov, Alexander V; Hazra, Anirban; Hammes-Schiffer, Sharon

    2011-10-14

    A theoretical approach for the multidimensional treatment of photoinduced proton-coupled electron transfer (PCET) processes in solution is presented. This methodology is based on the multistate continuum theory with an arbitrary number of diabatic electronic states representing the relevant charge distributions in a general PCET system. The active electrons and transferring proton(s) are treated quantum mechanically, and the electron-proton vibronic free energy surfaces are represented as functions of multiple scalar solvent coordinates corresponding to the single electron and proton transfer reactions involved in the PCET process. A dynamical formulation of the dielectric continuum theory is used to derive a set of coupled generalized Langevin equations of motion describing the time evolution of these collective solvent coordinates. The parameters in the Langevin equations depend on the solvent properties, such as the dielectric constants, relaxation time, and molecular moment of inertia, as well as the solute properties. The dynamics of selected intramolecular nuclear coordinates, such as the proton donor-acceptor distance or a torsional angle within the PCET complex, may also be included in this formulation. A surface hopping method in conjunction with the Langevin equations of motion is used to simulate the nonadiabatic dynamics on the multidimensional electron-proton vibronic free energy surfaces following photoexcitation. This theoretical treatment enables the description of both sequential and concerted mechanisms, as well as more complex processes involving a combination of these mechanisms. The application of this methodology to a series of model systems corresponding to collinear and orthogonal PCET illustrates fundamental aspects of these different mechanisms and elucidates the significance of proton vibrational relaxation and nonequilibrium solvent dynamics. © 2011 American Institute of Physics

  14. Electronic and vibronic properties of a discotic liquid-crystal and its charge transfer complex

    Science.gov (United States)

    Haverkate, Lucas A.; Zbiri, Mohamed; Johnson, Mark R.; Carter, Elizabeth; Kotlewski, Arek; Picken, S.; Mulder, Fokko M.; Kearley, Gordon J.

    2014-01-01

    Discotic liquid crystalline (DLC) charge transfer (CT) complexes combine visible light absorption and rapid charge transfer characteristics, being favorable properties for photovoltaic (PV) applications. We present a detailed study of the electronic and vibrational properties of the prototypic 1:1 mixture of discotic 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6) and 2,4,7-trinitro-9-fluorenone (TNF). It is shown that intermolecular charge transfer occurs in the ground state of the complex: a charge delocalization of about 10-2 electron from the HAT6 core to TNF is deduced from both Raman and our previous NMR measurements [L. A. Haverkate, M. Zbiri, M. R. Johnson, B. Deme, H. J. M. de Groot, F. Lefeber, A. Kotlewski, S. J. Picken, F. M. Mulder, and G. J. Kearley, J. Phys. Chem. B 116, 13098 (2012)], implying the presence of permanent dipoles at the donor-acceptor interface. A combined analysis of density functional theory calculations, resonant Raman and UV-VIS absorption measurements indicate that fast relaxation occurs in the UV region due to intramolecular vibronic coupling of HAT6 quinoidal modes with lower lying electronic states. Relatively slower relaxation in the visible region the excited CT-band of the complex is also indicated, which likely involves motions of the TNF nitro groups. The fast quinoidal relaxation process in the hot UV band of HAT6 relates to pseudo-Jahn-Teller interactions in a single benzene unit, suggesting that the underlying vibronic coupling mechanism can be generic for polyaromatic hydrocarbons. Both the presence of ground state CT dipoles and relatively slow relaxation processes in the excited CT band can be relevant concerning the design of DLC based organic PV systems.

  15. Electronic and vibronic properties of a discotic liquid-crystal and its charge transfer complex

    Energy Technology Data Exchange (ETDEWEB)

    Haverkate, Lucas A.; Mulder, Fokko M. [Reactor Institute Delft, Faculty of Applied Sciences, Delft University of Technology, Mekelweg 15, 2629JB Delft (Netherlands); Zbiri, Mohamed, E-mail: zbiri@ill.fr; Johnson, Mark R. [Institut Laue Langevin, 38042 Grenoble Cedex 9 (France); Carter, Elizabeth [Vibrational Spectroscopy Facility, School of Chemistry, The University of Sydney, NSW 2008 (Australia); Kotlewski, Arek; Picken, S. [ChemE-NSM, Faculty of Chemistry, Delft University of Technology, 2628BL/136 Delft (Netherlands); Kearley, Gordon J. [Bragg Institute, Australian Nuclear Science and Technology Organisation, Menai, NSW 2234 (Australia)

    2014-01-07

    Discotic liquid crystalline (DLC) charge transfer (CT) complexes combine visible light absorption and rapid charge transfer characteristics, being favorable properties for photovoltaic (PV) applications. We present a detailed study of the electronic and vibrational properties of the prototypic 1:1 mixture of discotic 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6) and 2,4,7-trinitro-9-fluorenone (TNF). It is shown that intermolecular charge transfer occurs in the ground state of the complex: a charge delocalization of about 10{sup −2} electron from the HAT6 core to TNF is deduced from both Raman and our previous NMR measurements [L. A. Haverkate, M. Zbiri, M. R. Johnson, B. Deme, H. J. M. de Groot, F. Lefeber, A. Kotlewski, S. J. Picken, F. M. Mulder, and G. J. Kearley, J. Phys. Chem. B 116, 13098 (2012)], implying the presence of permanent dipoles at the donor-acceptor interface. A combined analysis of density functional theory calculations, resonant Raman and UV-VIS absorption measurements indicate that fast relaxation occurs in the UV region due to intramolecular vibronic coupling of HAT6 quinoidal modes with lower lying electronic states. Relatively slower relaxation in the visible region the excited CT-band of the complex is also indicated, which likely involves motions of the TNF nitro groups. The fast quinoidal relaxation process in the hot UV band of HAT6 relates to pseudo-Jahn-Teller interactions in a single benzene unit, suggesting that the underlying vibronic coupling mechanism can be generic for polyaromatic hydrocarbons. Both the presence of ground state CT dipoles and relatively slow relaxation processes in the excited CT band can be relevant concerning the design of DLC based organic PV systems.

  16. Electronic and vibronic cluster models for the T24(G) level of d5 ions in tetrahedral symmetry

    Science.gov (United States)

    Parrot, R.; Boulanger, D.

    2006-08-01

    Electronic and vibronic cluster models are proposed to elaborate a general model for the T24(G) orbital triplet levels of d5 ions in tetrahedral symmetry. These models involve perturbation schemes and the diagonalization of the molecular electronic structure and vibronic Hamiltonian. First, the electronic fine structure is determined from the first- and second-order molecular spin-orbit (MSO) interaction. Then, Ham’s perturbation model for vibronic interactions is used in conjunction with the molecular model to analyze the vibronic interactions corresponding to a strong coupling to ɛ -vibrational modes. Then, a more general model is considered to account for the energy-level schemes and the strong intensity transfer observed, for example, on the fine structure lines of the T24(G) level of Mn2+ in ZnS and ZnSe. This model involves the diagonalization of the vibronic Hamiltonian for the T24(G) level and a perturbation model to account for vibronic interactions with all other multiplets of the d5 configuration. It is shown that the energy-level schemes as well as the strong intensity transfer of the fine structure lines of the T24(G) level of Mn2+ in ZnS and ZnSe are very well accounted for from the electronic molecular model involving the first- and second-order MSO interaction and from the proposed diagonalization and perturbation models for the coupling to ɛ -vibrational modes.

  17. KINETICS AND MECHANISM OF THE DIAZO COUPLING ...

    African Journals Online (AJOL)

    rates of this acid catalyzed reaction in dioxane — water, ethanol — water. and propan—2—ol — water ... Recently we proposed a mechanism for the diazo coupling reaction of arenediazo methyl others with B—naphthol, as a ... The available results emphasise the highly basic character of water when compared to dioxane ...

  18. Influences of quantum mechanically mixed electronic and vibrational pigment states in 2D electronic spectra of photosynthetic systems: Strong electronic coupling cases

    CERN Document Server

    Fujihashi, Yuta; Ishizaki, Akihito

    2015-01-01

    In 2D electronic spectroscopy studies, long-lived quantum beats have recently been observed in photosynthetic systems, and it has been suggested that the beats are produced by quantum mechanically mixed electronic and vibrational states. Concerning the electronic-vibrational quantum mixtures, the impact of protein-induced fluctuations was examined by calculating the 2D electronic spectra of a weakly coupled dimer with vibrational modes in the resonant condition [J. Chem. Phys. 142, 212403 (2015)]. This analysis demonstrated that quantum mixtures of the vibronic resonance are rather robust under the influence of the fluctuations at cryogenic temperatures, whereas the mixtures are eradicated by the fluctuations at physiological temperatures. However, this conclusion cannot be generalized because the magnitude of the coupling inducing the quantum mixtures is proportional to the inter-pigment coupling. In this study, we explore the impact of the fluctuations on electronic-vibrational quantum mixtures in a strongl...

  19. Energy coupling mechanisms of MFS transporters.

    Science.gov (United States)

    Zhang, Xuejun C; Zhao, Yan; Heng, Jie; Jiang, Daohua

    2015-10-01

    Major facilitator superfamily (MFS) is a large class of secondary active transporters widely expressed across all life kingdoms. Although a common 12-transmembrane helix-bundle architecture is found in most MFS crystal structures available, a common mechanism of energy coupling remains to be elucidated. Here, we discuss several models for energy-coupling in the transport process of the transporters, largely based on currently available structures and the results of their biochemical analyses. Special attention is paid to the interaction between protonation and the negative-inside membrane potential. Also, functional roles of the conserved sequence motifs are discussed in the context of the 3D structures. We anticipate that in the near future, a unified picture of the functions of MFS transporters will emerge from the insights gained from studies of the common architectures and conserved motifs. © 2015 The Protein Society.

  20. Vibronic origin of long-lived coherence in an artificial molecular light harvester.

    Science.gov (United States)

    Lim, James; Paleček, David; Caycedo-Soler, Felipe; Lincoln, Craig N; Prior, Javier; von Berlepsch, Hans; Huelga, Susana F; Plenio, Martin B; Zigmantas, Donatas; Hauer, Jürgen

    2015-07-09

    Natural and artificial light-harvesting processes have recently gained new interest. Signatures of long-lasting coherence in spectroscopic signals of biological systems have been repeatedly observed, albeit their origin is a matter of ongoing debate, as it is unclear how the loss of coherence due to interaction with the noisy environments in such systems is averted. Here we report experimental and theoretical verification of coherent exciton-vibrational (vibronic) coupling as the origin of long-lasting coherence in an artificial light harvester, a molecular J-aggregate. In this macroscopically aligned tubular system, polarization-controlled 2D spectroscopy delivers an uncongested and specific optical response as an ideal foundation for an in-depth theoretical description. We derive analytical expressions that show under which general conditions vibronic coupling leads to prolonged excited-state coherence.

  1. Exciton dynamics in perturbed vibronic molecular aggregates

    Directory of Open Access Journals (Sweden)

    C. Brüning

    2016-07-01

    Full Text Available A site specific perturbation of a photo-excited molecular aggregate can lead to a localization of excitonic energy. We investigate this localization dynamics for laser-prepared excited states. Changing the parameters of the electric field significantly influences the exciton localization which offers the possibility for a selective control of this process. This is demonstrated for aggregates possessing a single vibrational degree of freedom per monomer unit. It is shown that the effects identified for the molecular dimer can be generalized to larger aggregates with a high density of vibronic states.

  2. Vibronic eigenstates and the geometric phase effect in the (2)E″ state of NO3.

    Science.gov (United States)

    Eisfeld, Wolfgang; Viel, Alexandra

    2017-01-21

    The (2)E″ state of NO3, a prototype for the Jahn-Teller effect, has been an enigma and a challenge for a long time for both experiment and theory. We present a detailed theoretical study of the vibronic quantum dynamics in this electronic state, uncovering the effects of tunnelling, geometric phase, and symmetry. To this end, 45 vibronic levels of NO3 in the (2)E″ state are determined accurately and analyzed thoroughly. The computation is based on a high quality diabatic potential representation of the two-sheeted surface of the (2)E″ state developed by us [W. Eisfeld et al., J. Chem. Phys. 140, 224109 (2014)] and on the multi-configuration time dependent Hartree approach. The vibrational eigenstates of the NO3(-) anion are determined and analyzed as well to gain a deeper understanding of the symmetry properties of such D3h symmetric systems. To this end, 61 eigenstates of the NO3(-) anion ground state are computed using the single sheeted potential surface of the (1)A1 state published in the same reference quoted above. The assignments of both the vibrational and vibronic levels are discussed. A simple model is proposed to rationalize the computed NO3 spectrum strongly influenced by the Jahn-Teller couplings, the associated geometric phase effect, and the tunnelling. Comparison with the available spectroscopic data is also presented.

  3. Coupled diffusion and mechanics in battery electrodes

    Science.gov (United States)

    Eshghinejad, Ahmadreza

    We are living in a world with continuous production and consumption of energy. The energy production in the past decades has started to move away from petrochemical sources toward sustainable sources such as solar, wind and geothermal. Also, the energy consumption is further adapting to the sustainable sources. For instance, in recent years electric vehicles are growing fast that can consume sustainable electric energy stored in their batteries. In this direction, in order to further move toward sustainable energy, materials are becoming increasingly important for storing electric energy. Although, currently the technologies such as Li-ion batteries and solid-oxide fuel cells are commercially available for energy applications, improvements are crucial for the next generation of many other technologies producing or consuming sustainable energies. A critical aspect of the electrochemical activities involved in energy storage technologies such as Li-ion batteries and solid-oxide fuel cells is the diffusion of ions into the electrode materials. This process ultimately governs various functional properties of the batteries such as capacity and charging/discharging rates. The first goal of this dissertation is to develop mathematical tools to analyze the ionic diffusion and investigate its coupling with mechanics in electrodes. For this purpose, a thermodynamics-based modeling framework is developed and numerically solved using two numerical methods to analyze ionic diffusion in heterogeneous and structured electrodes. The next goal of this dissertation is to develop and analyze characterization techniques to probe the electrochemical processes at the nano-scale. To this end, the mathematical models are first employed to model a previously developed Atomic Force Microscopy based technique to probe local electrochemical activities called Electrochemical Strain Microscopy (ESM). This method probes the activities by inducing AC electric field to perturb ionic activities and

  4. Vibronic Boson Sampling: Generalized Gaussian Boson Sampling for Molecular Vibronic Spectra at Finite Temperature.

    Science.gov (United States)

    Huh, Joonsuk; Yung, Man-Hong

    2017-08-07

    Molecular vibroic spectroscopy, where the transitions involve non-trivial Bosonic correlation due to the Duschinsky Rotation, is strongly believed to be in a similar complexity class as Boson Sampling. At finite temperature, the problem is represented as a Boson Sampling experiment with correlated Gaussian input states. This molecular problem with temperature effect is intimately related to the various versions of Boson Sampling sharing the similar computational complexity. Here we provide a full description to this relation in the context of Gaussian Boson Sampling. We find a hierarchical structure, which illustrates the relationship among various Boson Sampling schemes. Specifically, we show that every instance of Gaussian Boson Sampling with an initial correlation can be simulated by an instance of Gaussian Boson Sampling without initial correlation, with only a polynomial overhead. Since every Gaussian state is associated with a thermal state, our result implies that every sampling problem in molecular vibronic transitions, at any temperature, can be simulated by Gaussian Boson Sampling associated with a product of vacuum modes. We refer such a generalized Gaussian Boson Sampling motivated by the molecular sampling problem as Vibronic Boson Sampling.

  5. Mechanics of couple-stress fluid coatings

    Science.gov (United States)

    Waxman, A. M.

    1982-01-01

    The formal development of a theory of viscoelastic surface fluids with bending resistance - their kinematics, dynamics, and rheology are discussed. It is relevant to the mechanics of fluid drops and jets coated by a thin layer of immiscible fluid with rather general rheology. This approach unifies the hydrodynamics of two-dimensional fluids with the mechanics of an elastic shell in the spirit of a Cosserat continuum. There are three distinct facets to the formulation of surface continuum mechanics. Outlined are the important ideas and results associated with each: the kinematics of evolving surface geometries, the conservation laws governing the mechanics of surface continua, and the rheological equations of state governing the surface stress and moment tensors.

  6. Coupling functions: Universal insights into dynamical interaction mechanisms

    Science.gov (United States)

    Stankovski, Tomislav; Pereira, Tiago; McClintock, Peter V. E.; Stefanovska, Aneta

    2017-10-01

    The dynamical systems found in nature are rarely isolated. Instead they interact and influence each other. The coupling functions that connect them contain detailed information about the functional mechanisms underlying the interactions and prescribe the physical rule specifying how an interaction occurs. A coherent and comprehensive review is presented encompassing the rapid progress made recently in the analysis, understanding, and applications of coupling functions. The basic concepts and characteristics of coupling functions are presented through demonstrative examples of different domains, revealing the mechanisms and emphasizing their multivariate nature. The theory of coupling functions is discussed through gradually increasing complexity from strong and weak interactions to globally coupled systems and networks. A variety of methods that have been developed for the detection and reconstruction of coupling functions from measured data is described. These methods are based on different statistical techniques for dynamical inference. Stemming from physics, such methods are being applied in diverse areas of science and technology, including chemistry, biology, physiology, neuroscience, social sciences, mechanics, and secure communications. This breadth of application illustrates the universality of coupling functions for studying the interaction mechanisms of coupled dynamical systems.

  7. Mechanism of Torque Production in a Coupled Polyphase ...

    African Journals Online (AJOL)

    This paper studies the nature and mechanism of torque production in a coupled polyphase reluctance machine with two identical stator windings. ... It is shown that the machine develops synchronous torque while operating in the asynchronous mode and the sharing of the load torque between the coupled machine units is ...

  8. Topology Optimization Methods for Acoustic-Mechanical Coupling Problems

    DEFF Research Database (Denmark)

    Jensen, Jakob Søndergaard; Dilgen, Cetin Batur; Dilgen, Sümer Bartug

    2017-01-01

    A comparative overview of methods for topology optimization of acoustic mechanical coupling problems is provided. The goal is to pave the road for developing efficient optimization schemes for the design of complex acoustic devices such as hearingaids.......A comparative overview of methods for topology optimization of acoustic mechanical coupling problems is provided. The goal is to pave the road for developing efficient optimization schemes for the design of complex acoustic devices such as hearingaids....

  9. Mechanical coupling for a rotor shaft assembly of dissimilar materials

    Science.gov (United States)

    Shi, Jun [Glastonbury, CT; Bombara, David [New Hartford, CT; Green, Kevin E [Broad Brook, CT; Bird, Connic [Rocky Hill, CT; Holowczak, John [South Windsor, CT

    2009-05-05

    A mechanical coupling for coupling a ceramic disc member to a metallic shaft includes a first wedge clamp and a second wedge clamp. A fastener engages a threaded end of a tie-bolt to sandwich the ceramic disc between the wedge clamps. An axial spring is positioned between the fastener and the second wedge clamp to apply an axial preload along the longitudinal axis. Another coupling utilizes a rotor shaft end of a metallic rotor shaft as one wedge clamp. Still another coupling includes a solid ceramic rotor disc with a multiple of tie-bolts radially displaced from the longitudinal axis to exert the preload on the solid ceramic rotor disc.

  10. Coupling graphene mechanical resonators to superconducting microwave cavities.

    Science.gov (United States)

    Weber, P; Güttinger, J; Tsioutsios, I; Chang, D E; Bachtold, A

    2014-05-14

    Graphene is an attractive material for nanomechanical devices because it allows for exceptional properties, such as high frequencies, quality factors, and low mass. An outstanding challenge, however, has been to obtain large coupling between the motion and external systems for efficient readout and manipulation. Here, we report on a novel approach, in which we capacitively couple a high-Q graphene mechanical resonator (Q ≈ 10(5)) to a superconducting microwave cavity. The initial devices exhibit a large single-photon coupling of ∼10 Hz. Remarkably, we can electrostatically change the graphene equilibrium position and thereby tune the single photon coupling, the mechanical resonance frequency, and the sign and magnitude of the observed Duffing nonlinearity. The strong tunability opens up new possibilities, such as the tuning of the optomechanical coupling strength on a time scale faster than the inverse of the cavity line width. With realistic improvements, it should be possible to enter the regime of quantum optomechanics.

  11. Vibronic coupling in the excited-states of carotenoids

    Energy Technology Data Exchange (ETDEWEB)

    Miki, Takeshi [Physikalisch-Chemisches Institut; Ruprecht-Karls-Universität Heidelberg; D-69120 Heidelberg, Germany; Buckup, Tiago [Physikalisch-Chemisches Institut; Ruprecht-Karls-Universität Heidelberg; D-69120 Heidelberg, Germany; Krause, Marie S. [Physikalisch-Chemisches Institut; Ruprecht-Karls-Universität Heidelberg; D-69120 Heidelberg, Germany; Southall, June [College of Medical; Veterinary, and Life Science; University of Glasgow; G12 8QQ Glasgow, UK; Cogdell, Richard J. [College of Medical; Veterinary, and Life Science; University of Glasgow; G12 8QQ Glasgow, UK; Motzkus, Marcus [Physikalisch-Chemisches Institut; Ruprecht-Karls-Universität Heidelberg; D-69120 Heidelberg, Germany

    2016-01-01

    The ultrafast femtochemistry of carotenoids is governed by the interaction between electronic excited states, which has been explained by the relaxation dynamics within a few hundred femtoseconds from the lowest optically allowed excited state S2to the optically dark state S1.

  12. Mixed-valence molecular four-dot unit for quantum cellular automata: Vibronic self-trapping and cell-cell response

    Energy Technology Data Exchange (ETDEWEB)

    Tsukerblat, Boris, E-mail: tsuker@bgu.ac.il, E-mail: andrew.palii@uv.es [Ben-Gurion University of the Negev, Beer-Sheva (Israel); Palii, Andrew, E-mail: tsuker@bgu.ac.il, E-mail: andrew.palii@uv.es [Institute of Applied Physics, Academy of Sciences of Moldova, Kishinev (Moldova, Republic of); Clemente-Juan, Juan Modesto; Coronado, Eugenio [Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, Paterna (Spain)

    2015-10-07

    Our interest in this article is prompted by the vibronic problem of charge polarized states in the four-dot molecular quantum cellular automata (mQCA), a paradigm for nanoelectronics, in which binary information is encoded in charge configuration of the mQCA cell. Here, we report the evaluation of the electronic levels and adiabatic potentials of mixed-valence (MV) tetra-ruthenium (2Ru(II) + 2Ru(III)) derivatives (assembled as two coupled Creutz-Taube complexes) for which molecular implementations of quantum cellular automata (QCA) was proposed. The cell based on this molecule includes two holes shared among four spinless sites and correspondingly we employ the model which takes into account the two relevant electron transfer processes (through the side and through the diagonal of the square) as well as the difference in Coulomb energies for different instant positions of localization of the hole pair. The combined Jahn-Teller (JT) and pseudo JT vibronic coupling is treated within the conventional Piepho-Krauzs-Schatz model adapted to a bi-electronic MV species with the square-planar topology. The adiabatic potentials are evaluated for the low lying Coulomb levels in which the antipodal sites are occupied, the case just actual for utilization in mQCA. The conditions for the vibronic self-trapping in spin-singlet and spin-triplet states are revealed in terms of the two actual transfer pathways parameters and the strength of the vibronic coupling. Spin related effects in degrees of the localization which are found for spin-singlet and spin-triplet states are discussed. The polarization of the cell is evaluated and we demonstrate how the partial delocalization caused by the joint action of the vibronic coupling and electron transfer processes influences polarization of a four-dot cell. The results obtained within the adiabatic approach are compared with those based on the numerical solution of the dynamic vibronic problem. Finally, the Coulomb interaction between

  13. Mixed-valence molecular four-dot unit for quantum cellular automata: Vibronic self-trapping and cell-cell response.

    Science.gov (United States)

    Tsukerblat, Boris; Palii, Andrew; Clemente-Juan, Juan Modesto; Coronado, Eugenio

    2015-10-07

    Our interest in this article is prompted by the vibronic problem of charge polarized states in the four-dot molecular quantum cellular automata (mQCA), a paradigm for nanoelectronics, in which binary information is encoded in charge configuration of the mQCA cell. Here, we report the evaluation of the electronic levels and adiabatic potentials of mixed-valence (MV) tetra-ruthenium (2Ru(ii) + 2Ru(iii)) derivatives (assembled as two coupled Creutz-Taube complexes) for which molecular implementations of quantum cellular automata (QCA) was proposed. The cell based on this molecule includes two holes shared among four spinless sites and correspondingly we employ the model which takes into account the two relevant electron transfer processes (through the side and through the diagonal of the square) as well as the difference in Coulomb energies for different instant positions of localization of the hole pair. The combined Jahn-Teller (JT) and pseudo JT vibronic coupling is treated within the conventional Piepho-Krauzs-Schatz model adapted to a bi-electronic MV species with the square-planar topology. The adiabatic potentials are evaluated for the low lying Coulomb levels in which the antipodal sites are occupied, the case just actual for utilization in mQCA. The conditions for the vibronic self-trapping in spin-singlet and spin-triplet states are revealed in terms of the two actual transfer pathways parameters and the strength of the vibronic coupling. Spin related effects in degrees of the localization which are found for spin-singlet and spin-triplet states are discussed. The polarization of the cell is evaluated and we demonstrate how the partial delocalization caused by the joint action of the vibronic coupling and electron transfer processes influences polarization of a four-dot cell. The results obtained within the adiabatic approach are compared with those based on the numerical solution of the dynamic vibronic problem. Finally, the Coulomb interaction between

  14. The nature of the low energy band of the Fenna-Matthews-Olson complex: vibronic signatures.

    Science.gov (United States)

    Caycedo-Soler, Felipe; Chin, Alex W; Almeida, Javier; Huelga, Susana F; Plenio, Martin B

    2012-04-21

    Based entirely upon actual experimental observations on electron-phonon coupling, we develop a theoretical framework to show that the lowest energy band of the Fenna-Matthews-Olson complex exhibits observable features due to the quantum nature of the vibrational manifolds present in its chromophores. The study of linear spectra provides us with the basis to understand the dynamical features arising from the vibronic structure in nonlinear spectra in a progressive fashion, starting from a microscopic model to finally performing an inhomogeneous average. We show that the discreteness of the vibronic structure can be witnessed by probing the diagonal peaks of the nonlinear spectra by means of a relative phase shift in the waiting time resolved signal. Moreover, we demonstrate that the photon-echo and non-rephasing paths are sensitive to different harmonics in the vibrational manifold when static disorder is taken into account. Supported by analytical and numerical calculations, we show that non-diagonal resonances in the 2D spectra in the waiting time, further capture the discreteness of vibrations through a modulation of the amplitude without any effect in the signal intrinsic frequency. This fact generates a signal that is highly sensitive to correlations in the static disorder of the excitonic energy albeit protected against dephasing due to inhomogeneities of the vibrational ensemble.

  15. Ab initio ro-vibronic spectroscopy of SiCCl (X{sup ~2}Π)

    Energy Technology Data Exchange (ETDEWEB)

    Brites, Vincent [Université d’Evry Val d’Essonne, Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement, LAMBE CNRS UMR 8587, Boulevard F. Mitterrand, 91025 Evry Cedex (France); Mitrushchenkov, Alexander O.; Léonard, Céline, E-mail: celine.leonard@u-pem.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Peterson, Kirk A. [Department of Chemistry, Washington State University, Pullman, Washington 99164 (United States)

    2014-07-21

    The full dimensional potential energy surfaces of the {sup 2}A{sup ′} and {sup 2}A{sup ′′} electronic components of X{sup ~2}Π SiCCl have been computed using the explicitly correlated coupled cluster method, UCCSD(T)-F12b, combined with a composite approach taking into account basis set incompleteness, core-valence correlation, scalar relativity, and higher order excitations. The spin-orbit and dipole moment surfaces have also been computed ab initio. The ro-vibronic energy levels and absorption spectrum at 5 K have been determined from variational calculations. The influence of each correction on the fundamental frequencies is discussed. An assignment is proposed for bands observed in the LIF experiment of Smith et al. [J. Chem. Phys. 117, 6446 (2002)]. The overall agreement between the experimental and calculated ro-vibronic levels is better than 7 cm{sup −1} which is comparable with the 10–20 cm{sup −1} resolution of the emission spectrum.

  16. Thermo-mechanically coupled deformation with the finite difference method

    Science.gov (United States)

    Duretz, Thibault; Raess, Ludovic; Podladchikov, Yury; Schmalholz, Stefan

    2016-04-01

    Numerous geological observations are the result of thermo-mechanical processes. In particular, tectonic processes such as ductile shear localization can be induced by the intrinsic coupling that exists between deformation, energy and rheology. In order to study these processes, we have designed two-dimensional implicit and explicit finite difference models. These models take into account a temperature-dependent power-law rheology as well as diffusion, advection, and conversion of mechanical work into heat. For implicit models, different non-linear solving strategies were implemented (implicit/explicit thermo-mechanical coupling, Picard/Newton linearisations). We model thermo-mechanically activated shear localization in lower crustal conditions using these different numerical methods. We show that all methods capture the thermo-mechanical instability and exhibit similar temporal evolution. We perform quantitative comparisons with specifically designed tests (conservation of energy, analytical solution, scaling law). For implicit approaches, we discuss the treatment of thermo-mechanical coupling (implicit/explicit) and the impact of the imposed accuracy (tolerance) of the non-linear solvers. We compare the accuracy of the explicit method with the one of the implicit methods. Numerical algorithms based on explicit methods to study thermo-mechanical shear localisation are attractive because they are easy to program and very comprehensible.

  17. Octagonal toroid microcavity for mechanically robust optical coupling

    Directory of Open Access Journals (Sweden)

    Ryo Suzuki

    2015-05-01

    Full Text Available Light is usually coupled to a whispering gallery mode cavity using a tapered fiber. However, it is difficult to stabilize the optical coupling against mechanical vibration because it requires sub-μm control of the gap distance between the fiber and cavity. In this study, we experimentally demonstrate mechanically robust coupling that we realize by allowing the tapered fiber to touch the sidewall of the cavity. By using an octagonal toroid microcavity, we prevent the cavity-waveguide system from over coupling and achieve critical coupling even when the fiber is in contact with the surface of the cavity. We show by numerical analysis that such a deformed microcavity is required if we need to control the coupling, since a circular cavity usually overcouples when the fiber contacts the surface. The fabricated octagonal silica toroid microcavity exhibits a quality factor of 2.2 × 104 when the tapered fiber touches a cavity with a diameter of 80 μm.

  18. Fluid coupling in a discrete model of cochlear mechanics.

    Science.gov (United States)

    Elliott, Stephen J; Lineton, Ben; Ni, Guangjian

    2011-09-01

    A discrete model of cochlear mechanics is introduced that includes a full, three-dimensional, description of fluid coupling. This formulation allows the fluid coupling and basilar membrane dynamics to be analyzed separately and then coupled together with a simple piece of linear algebra. The fluid coupling is initially analyzed using a wavenumber formulation and is separated into one component due to one-dimensional fluid coupling and one comprising all the other contributions. Using the theory of acoustic waves in a duct, however, these two components of the pressure can also be associated with a far field, due to the plane wave, and a near field, due to the evanescent, higher order, modes. The near field components are then seen as one of a number of sources of additional longitudinal coupling in the cochlea. The effects of non-uniformity and asymmetry in the fluid chamber areas can also be taken into account, to predict both the pressure difference between the chambers and the mean pressure. This allows the calculation, for example, of the effect of a short cochlear implant on the coupled response of the cochlea. © 2011 Acoustical Society of America

  19. Vibronic transitions in the alkali-metal (Li, Na, K, Rb) - alkaline-earth-metal (Ca, Sr) series: A systematic analysis of de-excitation mechanisms based on the graphical mapping of Frank-Condon integrals

    Science.gov (United States)

    Pototschnig, Johann V.; Meyer, Ralf; Hauser, Andreas W.; Ernst, Wolfgang E.

    2017-02-01

    Research on ultracold molecules has seen a growing interest recently in the context of high-resolution spectroscopy and quantum computation. After forming weakly bound molecules from atoms in cold collisions, the preparation of molecules in low vibrational levels of the ground state is experimentally challenging, and typically achieved by population transfer using excited electronic states. Accurate potential energy surfaces are needed for a correct description of processes such as the coherent de-excitation from the highest and therefore weakly bound vibrational levels in the electronic ground state via couplings to electronically excited states. This paper is dedicated to the vibrational analysis of potentially relevant electronically excited states in the alkali-metal (Li, Na, K, Rb)- alkaline-earth metal (Ca,Sr) diatomic series. Graphical maps of Frank-Condon overlap integrals are presented for all molecules of the group. By comparison to overlap graphics produced for idealized potential surfaces, we judge the usability of the selected states for future experiments on laser-enhanced molecular formation from mixtures of quantum degenerate gases.

  20. Coherence of mechanical oscillators mediated by coupling to different baths

    Science.gov (United States)

    Boyanovsky, Daniel; Jasnow, David

    2017-07-01

    We study the nonequilibrium dynamics of two mechanical oscillators with general linear couplings to two uncorrelated thermal baths at temperatures T1 and T2, respectively. We obtain the complete solution of the Heisenberg-Langevin equations, which reveal a coherent mixing among the normal modes of the oscillators as a consequence of their off-diagonal couplings to the baths. Unique renormalization aspects resulting from this mixing are discussed. Diagonal and off-diagonal (coherence) correlation functions are obtained analytically in the case of strictly Ohmic baths with different couplings in the strong- and weak-coupling regimes. An asymptotic nonequilibrium stationary state emerges for which we obtain the complete expressions for the correlations and coherence. Remarkably, the coherence survives in the high-temperature, classical limit for T1≠T2 . This is a consequence of the coherence being determined by the difference of the bath correlation functions. In the case of vanishing detuning between the oscillator normal modes both coupling to one and the same bath, the coherence retains memory of the initial conditions at long times. An out-of-equilibrium setup with small detuning and large | T1-T2| produces nonvanishing steady-state coherence in the high-temperature limit of the baths.

  1. Coupled Flow and Mechanics in Porous and Fractured Media*

    Science.gov (United States)

    Martinez, M. J.; Newell, P.; Bishop, J.

    2012-12-01

    Numerical models describing subsurface flow through deformable porous materials are important for understanding and enabling energy security and climate security. Some applications of current interest come from such diverse areas as geologic sequestration of anthropogenic CO2, hydro-fracturing for stimulation of hydrocarbon reservoirs, and modeling electrochemistry-induced swelling of fluid-filled porous electrodes. Induced stress fields in any of these applications can lead to structural failure and fracture. The ultimate goal of this research is to model evolving faults and fracture networks and flow within the networks while coupling to flow and mechanics within the intact porous structure. We report here on a new computational capability for coupling of multiphase porous flow with geomechanics including assessment of over-pressure-induced structural damage. The geomechanics is coupled to the flow via the variation in the fluid pore pressures, whereas the flow problem is coupled to mechanics by the concomitant material strains which alter the pore volume (porosity field) and hence the permeability field. For linear elastic solid mechanics a monolithic coupling strategy is utilized. For nonlinear elastic/plastic and fractured media, a segregated coupling is presented. To facilitate coupling with disparate flow and mechanics time scales, the coupling strategy allows for different time steps in the flow solve compared to the mechanics solve. If time steps are synchronized, the controller allows user-specified intra-time-step iterations. The iterative coupling is dynamically controlled based on a norm measuring the degree of variation in the deformed porosity. The model is applied for evaluation of the integrity of jointed caprock systems during CO2 sequestration operations. Creation or reactivation of joints can lead to enhanced pathways for leakage. Similarly, over-pressures can induce flow along faults. Fluid flow rates in fractures are strongly dependent on the

  2. Vibrational and vibronic coherences in the dynamics of the FMO complex

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiaomeng; Kühn, Oliver, E-mail: oliver.kuehn@uni-rostock.de

    2016-12-20

    The coupled exciton–vibrational dynamics of a seven site Frenkel exciton model of the Fenna–Matthews–Olson (FMO) complex is investigated using a Quantum Master Equation approach. Thereby, one vibrational mode per monomer is treated explicitly as being part of the relevant system. Emphasis is put on the comparison of this model with that of a purely excitonic relevant system. Further, the effects of two different approximations to the exciton–vibrational basis are investigated, namely the one- and two-particle description. Analysis of the vibronic and vibrational density matrix in the site basis points to the importance of on- and inter-site coherences for the exciton transfer. Here, one- and two-particle approximations give rise to qualitatively different results.

  3. On localization modes in coupled thermo-hydro-mechanical problems

    Science.gov (United States)

    Benallal, Ahmed

    2005-07-01

    A perturbation approach is used to study localization phenomena in saturated porous media when thermo-mechanical loadings and thermo-hydro-mechanical couplings are fully taken into account. We show that various types of localization modes are possible depending on the constitutive behavior and loading conditions. Examination of the associated conditions in the light of the classical band approach reveals that the differences between these modes lie in their structure which may involve jumps in different variables (beside the velocity gradient) such as the gradients of heat and fluid fluxes, the temperature and the pressure rates. To cite this article: A. Benallal, C. R. Mecanique 333 (2005).

  4. Qubit Coupled Mechanical Resonator in an Electromechanical System

    Science.gov (United States)

    Hao, Yu

    This thesis describes the development of a hybrid quantum electromechanical system. In this system the mechanical resonator is capacitively coupled to a superconducting transmon which is embedded in a superconducting coplanar waveguide (CPW) cavity. The difficulty of achieving high quality of superconducting qubit in a high-quality voltage-biased cavity is overcome by integrating a superconducting reflective T-filter to the cavity. Further spectroscopic and pulsed measurements of the hybrid system demonstrate interactions between the ultra-high frequency mechanical resonator and transmon qubit. The noise of mechanical resonator close to ground state is measured by looking at the spectroscopy of the transmon. At last, fabrication and tests of membrane resonators are discussed.

  5. Electromagnetic coupling of strongly non-local quantum mechanics

    Science.gov (United States)

    Modanese, G.

    2017-11-01

    Although standard quantum mechanics has some non-local features, the probability current of the Schrödinger equation is locally conserved, and this allows minimal electromagnetic coupling. For some important extensions of the Schrödinger equation, however, the probability current is not locally conserved. We show that in these cases the correct electromagnetic coupling requires a relatively simple extension of Maxwell theory which has been known for some time and recently improved by covariant integration of a scalar degree of freedom. We discuss some general properties of the solutions and examine in particular the case of an oscillating dipolar source. Remarkable mathematical and physical differences emerge with respect to Maxwell theory, as a consequence of additional current terms present in the equations for ∇ · E and ∇ × B . Several possible applications are mentioned.

  6. Static and Dynamic Amplification Using Strong Mechanical Coupling

    KAUST Repository

    Ilyas, Saad

    2016-07-28

    Amplifying the signal-to-noise ratio of resonant sensors is vital toward the effort to miniaturize devices into the sub-micro and nano regimes. In this paper, we demonstrate theoretically and experimentally, amplification through mechanically coupled microbeams. The device is composed of two identical clamped-clamped beams, made of polyimide, connected at their middle through a third beam, which acts as a mechanical coupler. Each of the clamped-clamped microbeams and the coupler are designed to be actuated separately, hence providing various possibilities of actuation and sensing. The coupled resonator is driven into resonance near its first resonance mode and its dynamic behavior is explored via frequency sweeps. The results show significant amplification in the resonator amplitude when the signal is measured at the midpoint of the coupler compared with the response of the individual uncoupled beams. The static pull-in characteristics of the resonator are also studied. It is shown that the compliant mechanical coupler can serve as a low-power radio frequency switch actuated at low voltage loads. [2016-0100

  7. Chloroform alters interleaflet coupling in lipid bilayers: an entropic mechanism

    Science.gov (United States)

    Reigada, Ramon; Sagués, Francesc

    2015-01-01

    The interaction of the two leaflets of the plasmatic cell membrane is conjectured to play an important role in many cell processes. Experimental and computational studies have investigated the mechanisms that modulate the interaction between the two membrane leaflets. Here, by means of coarse-grained molecular dynamics simulations, we show that the addition of a small and polar compound such as chloroform alters interleaflet coupling by promoting domain registration. This is interpreted in terms of an entropic gain that would favour frequent chloroform commuting between the two leaflets. The implication of this effect is discussed in relation to the general anaesthetic action. PMID:25833246

  8. Data mechanics and coupling geometry on binary bipartite networks.

    Directory of Open Access Journals (Sweden)

    Hsieh Fushing

    Full Text Available We quantify the notion of pattern and formalize the process of pattern discovery under the framework of binary bipartite networks. Patterns of particular focus are interrelated global interactions between clusters on its row and column axes. A binary bipartite network is built into a thermodynamic system embracing all up-and-down spin configurations defined by product-permutations on rows and columns. This system is equipped with its ferromagnetic energy ground state under Ising model potential. Such a ground state, also called a macrostate, is postulated to congregate all patterns of interest embedded within the network data in a multiscale fashion. A new computing paradigm for indirect searching for such a macrostate, called Data Mechanics, is devised by iteratively building a surrogate geometric system with a pair of nearly optimal marginal ultrametrics on row and column spaces. The coupling measure minimizing the Gromov-Wasserstein distance of these two marginal geometries is also seen to be in the vicinity of the macrostate. This resultant coupling geometry reveals multiscale block pattern information that characterizes multiple layers of interacting relationships between clusters on row and on column axes. It is the nonparametric information content of a binary bipartite network. This coupling geometry is then demonstrated to shed new light and bring resolution to interaction issues in community ecology and in gene-content-based phylogenetics. Its implied global inferences are expected to have high potential in many scientific areas.

  9. Thermo-hydro-mechanical coupling of largely transformed media

    Science.gov (United States)

    Karrech, A.; Poulet, T.; Regenauer-Lieb, K.

    2011-12-01

    Coupling of multi-physics problems is gaining momentum and attracting the interest of many researchers because of its potential in explaining challenging issues in geothermal industry, mineral deposition processes, waste and gas storage etc. It benefited tremendously from a long history of developments in terms of thermodynamics of systems in equilibrium. Yet, most of the existing literature is limited to infinitesimal transformations of materials (see and references in there). The few models that included finite strain considered classical corotational rates which are known to produce unstable hyperbolic or oscillatory responses especially in shear zones. They also ignored large changes in temperature. The close to equilibrium approaches proved to be viable for engineering design especially in stable porous media, but they are certainly limited in assessing risks and predicting the responses of materials undergoing events of large magnitudes. In this paper, we propose a new formulation which includes logarithmic strain measures and co-rotational rates overcoming the unstable responses in shear zones. It also allows for large temperature variations and includes feedbacks which explicitly track the rate of irreversible entropy production. This fully coupled framework for thermo-hydro-mechanical porous media required the development of a finite element model based on the Galerkin weighting method . The numerical approach includes Newton-Raphson iterative procedures to account for the coupling terms as well as the hyperelasto-plastic response. It also uses the reversible/irreversible split algorithm developed to describe permanent deformation in finite strain.

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

    Directory of Open Access Journals (Sweden)

    Rikard eBlunck

    2012-09-01

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

  11. Failure mechanisms and electromechanical coupling in semiconducting nanowires

    Directory of Open Access Journals (Sweden)

    Peng B.

    2010-06-01

    Full Text Available One dimensional nanostructures, like nanowires and nanotubes, are increasingly being researched for the development of next generation devices like logic gates, transistors, and solar cells. In particular, semiconducting nanowires with a nonsymmetric wurtzitic crystal structure, such as zinc oxide (ZnO and gallium nitride (GaN, have drawn immense research interests due to their electromechanical coupling. The designing of the future nanowire-based devices requires component-level characterization of individual nanowires. In this paper, we present a unique experimental set-up to characterize the mechanical and electromechanical behaviour of individual nanowires. Using this set-up and complementary atomistic simulations, mechanical properties of ZnO nanowires and electromechanical properties of GaN nanowires were investigated. In ZnO nanowires, elastic modulus was found to depend on nanowire diameter decreasing from 190 GPa to 140 GPa as the wire diameter increased from 5 nm to 80 nm. Inconsistent failure mechanisms were observed in ZnO nanowires. Experiments revealed a brittle fracture, whereas simulations using a pairwise potential predicted a phase transformation prior to failure. This inconsistency is addressed in detail from an experimental as well as computational perspective. Lastly, in addition to mechanical properties, preliminary results on the electromechanical properties of gallium nitride nanowires are also reported. Initial investigations reveal that the piezoresistive and piezoelectric behaviour of nanowires is different from bulk gallium nitride.

  12. Defect-related internal dissipation in mechanical resonators and the study of coupled mechanical systems.

    Energy Technology Data Exchange (ETDEWEB)

    Friedmann, Thomas Aquinas; Czaplewski, David A.; Sullivan, John Patrick; Modine, Normand Arthur; Wendt, Joel Robert; Aslam, Dean (Michigan State University, Lansing, MI); Sepulveda-Alancastro, Nelson (University of Puerto Rico, Mayaguez, PR)

    2007-01-01

    Understanding internal dissipation in resonant mechanical systems at the micro- and nanoscale is of great technological and fundamental interest. Resonant mechanical systems are central to many sensor technologies, and microscale resonators form the basis of a variety of scanning probe microscopies. Furthermore, coupled resonant mechanical systems are of great utility for the study of complex dynamics in systems ranging from biology to electronics to photonics. In this work, we report the detailed experimental study of internal dissipation in micro- and nanomechanical oscillators fabricated from amorphous and crystalline diamond materials, atomistic modeling of dissipation in amorphous, defect-free, and defect-containing crystalline silicon, and experimental work on the properties of one-dimensional and two-dimensional coupled mechanical oscillator arrays. We have identified that internal dissipation in most micro- and nanoscale oscillators is limited by defect relaxation processes, with large differences in the nature of the defects as the local order of the material ranges from amorphous to crystalline. Atomistic simulations also showed a dominant role of defect relaxation processes in controlling internal dissipation. Our studies of one-dimensional and two-dimensional coupled oscillator arrays revealed that it is possible to create mechanical systems that should be ideal for the study of non-linear dynamics and localization.

  13. Finite element procedures for coupled linear analysis of heat transfer, fluid and solid mechanics

    Science.gov (United States)

    Sutjahjo, Edhi; Chamis, Christos C.

    1993-01-01

    Coupled finite element formulations for fluid mechanics, heat transfer, and solid mechanics are derived from the conservation laws for energy, mass, and momentum. To model the physics of interactions among the participating disciplines, the linearized equations are coupled by combining domain and boundary coupling procedures. Iterative numerical solution strategy is presented to solve the equations, with the partitioning of temporal discretization implemented.

  14. Laboratory simulation of rockslide creep and hydro-mechanical coupling

    Science.gov (United States)

    Agliardi, Federico; Scuderi, Marco M.; Collettini, Cristiano

    2017-04-01

    Deep-seated rockslides are major threats in mountain areas, evolving over hundreds or thousands of years in changing morpho-climatic settings. They usually exhibit time-dependent displacements with superposed long-term and seasonal creep components, the latter related to hydrologic forcing (e.g. rainfall and snowmelt). Most rockslide deformation usually localizes in one or more shear zones, especially in crystalline anisotropic rocks. Shear zones are made of cataclastic breccia and gouge layers similar to those occurring in tectonic faults zones. While several mathematical models have been proposed to reproduce observed rockslide behaviour, only a few laboratory investigations, mostly limited to the assessment of residual friction properties, have been carried out. Here we present laboratory experiments to characterize the frictional stability and time-dependent slip behaviour of real rockslide shear zones, using a biaxial apparatus within a pressure vessel (BRAVA). In order to compare experimental results with in situ observations, we characterized samples collected by full-core boreholes at a depth of 90m from the shear zones of the 50 Mm3 Spriana rockslide (Central Alps, Italy). The rockslide is characterised by long-term evolution after the Last Glacial Maximum, over a century of documented activity and over 25 years of deformation and hydrological monitoring. The rockslide creeps at slow rates of 0.4-3 cm/yr and undergoes order-of-magnitude acceleration stages correlated with groundwater fluctuations. We performed the experiments on 5x5cm samples of phyllosilicate-rich gouge under stress conditions characteristic of the sampled shear zones. We designed experiments in order to evaluate: 1) shear zone strength and permeability; 2) rate- and state- frictional properties for shear displacement rates (0.1-500 microns/s) covering the range of real rockslide slow-to-fast transition; 3) shear zone creep and hydro-mechanical coupling behaviour in response to pore

  15. Mode coupling mechanisms in liquids studied by 2D Raman scattering

    NARCIS (Netherlands)

    Steffen, T; Duppen, K.; Elsaesser, T; Fujimoto, JG; Wiersma, DA; Zinth, W

    1998-01-01

    Femtosecond temporally two-dimensional Raman scattering, that was originally designed to characterize the time scale(s) of intermolecular dynamics in liquids, also provides information on mode coupling mechanisms. Polarizability mode coupling suppresses the formation of motional echoes, that

  16. A coupled thermo-mechanical model of friction stir welding

    Directory of Open Access Journals (Sweden)

    Veljić Darko M.

    2012-01-01

    Full Text Available A coupled thermo-mechanical model was developed to study the temperature fields, the plunge force and the plastic deformations of Al alloy 2024-T351 under different rotating speed: 350, 400 and 450 rpm, during the friction stir welding (FSW process. Three-dimensional FE model has been developed in ABAQUS/Explicit using the arbitrary Lagrangian-Eulerian formulation, the Johnson-Cook material law and the Coulomb’s Law of friction. Numerical results indicate that the maximum temperature in the FSW process is lower than the melting point of the welding material. The temperature filed is approximately symmetrical along the welding line. A lower plastic strain region can be found near the welding tool in the trailing side on the bottom surface. With increasing rotation speed, the low plastic strain region is reduced. When the rotational speed is increased, the plunge force can be reduced. Regions with high equivalent plastic strains are observed which correspond to the nugget and the flow arm.

  17. Research on anti crack mechanism of bionic coupling brake disc

    Science.gov (United States)

    Shi, Lifeng; Yang, Xiao; Zheng, Lingnan; Wu, Can; Ni, Jing

    2017-09-01

    According to the biological function of fatigue resistance possessed by biology, this study designed a Bionic Coupling Brake Disc (BCBD) which can inhibit crack propagation as the result of improving fatigue property. Thermal stress field of brake disc was calculated under emergency working condition, and circumferential and radial stress field which lead to fatigue failure of brake disc were investigated simultaneously. Results showed that the maximum temperature of surface reached 890°C and the maximum residual tensile stress was 207 Mpa when the initial velocity of vehicle was 200 km/h. Based on the theory of elastic plastic fracture mechanics, the crack opening displacement and the crack front J integrals of the BCBD and traditional brake disc (TBD) with pre-cracking were calculated, and the strength of crack front was compared. Results revealed the growth behavior of fatigue crack located on surface of brake disc, and proved the anti fatigue resistance of BCBD was better, and the strength of crack resistance of BCBD was much stronger than that of TBD. This simulation research provided significant references for optimization and manufacturing of BCBD.

  18. Electro-mechanical coupling of rotating 3D beams

    Directory of Open Access Journals (Sweden)

    Stoykov S.

    2016-01-01

    Full Text Available A rotating thin-walled beam with piezoelectric element is analysed. The beam is considered to vibrate in space, hence the longitudinal, transverse and torsional deformations are taken into account. The bending deformations of the beam are modelled by assuming Timoshenko's theory. Torsion is included by considering that the cross section rotates as a rigid body but can deform in longitudinal direction due to warping. The warping function is computed preliminary by the finite element method. The equation of motion is derived by the principle of virtual work and discretized in space by the Ritz method. Electro-mechanical coupling is included in the model by considering the internal electrical energy and the electric charge output. The piezo-electric constitutive relations are used in reduced form. The beam is assumed to rotate about a fixed axis with constant speed. The equation of motion is derived in rotating coordinate system, but the influence of the rotation of the coordinate system is taken into account through the inertia forces. Results in time domain are presented for different speeds of rotation and frequencies of vibration. The influence of the speed of rotation and of the frequency of vibration on the electrical output is presented and analysed.

  19. Hydro-chemo-mechanical coupling in sediments: Localized mineral dissolution

    KAUST Repository

    Cha, Minsu

    2016-06-11

    Mineral dissolution is inherently a chemo-hydro-mechanical coupled process. Field evidence and laboratory results show that dissolution may localize and form open conduits in cohesive media such as carbonate rocks. This study focuses on the evolution of localized dissolution in soils (i.e., frictional and non-cohesive granular materials) under effective confining stresses. Experimental results show the development of localized dissolution (“pipe”) when a carbonate-quartz sand is subjected to reactive fluid flow: only loosely packed quartz grains remain within pipes, and the number of pipes decreases away from the inlet port. Concurrent shear wave velocity measurements show a decrease in stiffness during dissolution due to stress and fabric changes, and more complex signal codas anticipate the development of internal heterogeneity. The discrete element method is used to simulate localized vertical dissolution features in granular materials, under constant vertical stress and zero lateral strain far-field boundaries. As porosity increases along dissolution pipes, vertical load is transferred to the surrounding soils and marked force chains develop. In terms of equivalent stress, principal stress rotation takes place within pipes and the sediment reaches the Coulomb failure condition inside pipes and in the surrounding medium. Dissolution pipes alter the geo-plumbing of the subsurface, enhance fluid transport but limit the long term performance of storage systems, alter the fluid pressure and effective stress fields, soften the sediment and may trigger shear failures.

  20. Real-time observation of multi-mode vibronic coherence in pentafluoropyridine

    Science.gov (United States)

    Kus, J. A.; Hüter, O.; Temps, F.

    2017-07-01

    The ultrafast dynamics of pentafluoropyridine in the 1 1B2 (ππ*) electronic state excited at λpump = 255 nm is investigated by femtosecond time-resolved time-of-flight mass spectrometry and photoelectron imaging spectroscopy. A pronounced, long-lived, and complex periodic modulation of the transient ion yield signal with contributions by four distinct frequency components, 72 cm-1, 144 cm-1, 251 cm-1, and 281 cm-1, is observed for up to 9 ps. The recorded photoelectron images display a spectral band from the excited 1 1B2 (ππ*) state only in the oscillation maxima; the signal is strongly reduced in the oscillation minima. Supported by electronic structure calculations at the RI-SCS-CC2 and XMCQDPT2 levels of theory, the oscillating components of the signal are identified as frequencies of b1 symmetry coupling modes in a vibronic coherence of the 1 1B2 (ππ*) and 1 1A2 (πσ*) electronic states. The optical excitation initiates regular and periodic wavepacket motion along those out-of-plane modes. In the distorted molecular structure, the initially excited state acquires substantial πσ* character that modulates the transition dipole moment for ionization and results in the observed oscillations.

  1. Double vibronic process in the quantum spin ice candidate Tb2Ti2O7 revealed by terahertz spectroscopy

    Science.gov (United States)

    Constable, E.; Ballou, R.; Robert, J.; Decorse, C.; Brubach, J.-B.; Roy, P.; Lhotel, E.; Del-Rey, L.; Simonet, V.; Petit, S.; deBrion, S.

    2017-01-01

    The origin of quantum fluctuations responsible for the spin liquid state in Tb2Ti2O7 has remained a long-standing problem. By synchrotron-based terahertz measurements, we show evidence of strong coupling between the magnetic and lattice degrees of freedom that provides a path to the quantum melting process. As revealed by hybrid crystal electric field-phonon excitations that appear at 0.67 THz below 200 K, and around 0.42 THz below 50 K, the double vibronic process is unique for Tb3 + in the titanate family due to adequate energy matching and strong quadrupolar moments. The results suggest that lattice motion can indeed be the driving force behind spin flips within the hybridized ground and first excited states, promoting quantum terms in the effective Hamiltonian that describes Tb2Ti2O7 .

  2. Coupled Mechanical-Electrochemical-Thermal Analysis of Failure Propagation in Lithium-ion Batteries

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Chao; Santhanagopalan, Shriram; Pesaran, Ahmad

    2016-07-28

    This is a presentation given at the 12th World Congress for Computational Mechanics on coupled mechanical-electrochemical-thermal analysis of failure propagation in lithium-ion batteries for electric vehicles.

  3. 49 CFR 238.207 - Link between coupling mechanism and car body.

    Science.gov (United States)

    2010-10-01

    ... 49 Transportation 4 2010-10-01 2010-10-01 false Link between coupling mechanism and car body. 238.207 Section 238.207 Transportation Other Regulations Relating to Transportation (Continued) FEDERAL... Requirements for Tier I Passenger Equipment § 238.207 Link between coupling mechanism and car body. All...

  4. Coupling between chemical kinetics and mechanics that is both nonlinear and compatible with thermodynamics.

    Science.gov (United States)

    Klika, Václav; Grmela, Miroslav

    2013-01-01

    Motivated by biological applications (e.g., bone tissue development and regeneration) we investigate coupling between mesoscopic mechanics and chemical kinetics. Governing equations of both dynamical systems are first written in a form expressing manifestly their compatibility with microscopic mechanics and thermodynamics. The same form is then required from governing equations of the coupled dynamics. The main result of the paper is an admissible form of the coupled dynamics.

  5. Unstart coupling mechanism analysis of multiple-modules hypersonic inlet.

    Science.gov (United States)

    Hu, Jichao; Chang, Juntao; Wang, Lei; Cao, Shibin; Bao, Wen

    2013-01-01

    The combination of multiplemodules in parallel manner is an important way to achieve the much higher thrust of scramjet engine. For the multiple-modules scramjet engine, when inlet unstarted oscillatory flow appears in a single-module engine due to high backpressure, how to interact with each module by massflow spillage, and whether inlet unstart occurs in other modules are important issues. The unstarted flowfield and coupling characteristic for a three-module hypersonic inlet caused by center module II and side module III were, conducted respectively. The results indicate that the other two hypersonic inlets are forced into unstarted flow when unstarted phenomenon appears on a single-module hypersonic inlet due to high backpressure, and the reversed flow in the isolator dominates the formation, expansion, shrinkage, and disappearance of the vortexes, and thus, it is the major factor of unstart coupling of multiple-modules hypersonic inlet. The coupling effect among multiple modules makes hypersonic inlet be more likely unstarted.

  6. Unstart Coupling Mechanism Analysis of Multiple-Modules Hypersonic Inlet

    OpenAIRE

    Hu, Jichao; Chang, Juntao; Wang, Lei; Cao, Shibin; Bao, Wen

    2013-01-01

    The combination of multiplemodules in parallel manner is an important way to achieve the much higher thrust of scramjet engine. For the multiple-modules scramjet engine, when inlet unstarted oscillatory flow appears in a single-module engine due to high backpressure, how to interact with each module by massflow spillage, and whether inlet unstart occurs in other modules are important issues. The unstarted flowfield and coupling characteristic for a three-module hypersonic inlet caused by cent...

  7. Unstart Coupling Mechanism Analysis of Multiple-Modules Hypersonic Inlet

    Directory of Open Access Journals (Sweden)

    Jichao Hu

    2013-01-01

    Full Text Available The combination of multiplemodules in parallel manner is an important way to achieve the much higher thrust of scramjet engine. For the multiple-modules scramjet engine, when inlet unstarted oscillatory flow appears in a single-module engine due to high backpressure, how to interact with each module by massflow spillage, and whether inlet unstart occurs in other modules are important issues. The unstarted flowfield and coupling characteristic for a three-module hypersonic inlet caused by center module II and side module III were, conducted respectively. The results indicate that the other two hypersonic inlets are forced into unstarted flow when unstarted phenomenon appears on a single-module hypersonic inlet due to high backpressure, and the reversed flow in the isolator dominates the formation, expansion, shrinkage, and disappearance of the vortexes, and thus, it is the major factor of unstart coupling of multiple-modules hypersonic inlet. The coupling effect among multiple modules makes hypersonic inlet be more likely unstarted.

  8. Magnetically coupled resonance wireless charging technology principles and transfer mechanisms

    Science.gov (United States)

    Zhou, Jiehua; Wan, Jian; Ma, Yinping

    2017-05-01

    With the tenure of Electric-Vehicle rising around the world, the charging methods have been paid more and more attention, the current charging mode mainly has the charging posts and battery swapping station. The construction of the charging pile or battery swapping station not only require lots of manpower, material costs but the bare conductor is also easy to generate electric spark hidden safety problems, still occupies large space. Compared with the wired charging, wireless charging mode is flexible, unlimited space and location factors and charging for vehicle safety and quickly. It complements the traditional charging methods in adaptability and the independent charge deficiencies. So the researching the wireless charging system have an important practical significance and application value. In this paper, wireless charging system designed is divided into three parts: the primary side, secondary side and resonant coupling. The main function of the primary side is to generate high-frequency alternating current, so selecting CLASS-E amplifier inverter structure through the research on full bridge, half-bridge and power amplification circuit. Addition, the wireless charging system is susceptible to outside interference, frequency drift phenomenon. Combined with the wireless energy transmission characteristics, resonant parts adopt resonant coupling energy transmission scheme and the Series-Series coupling compensation structure. For the electric vehicle charging power and voltage requirements, the main circuit is a full bridge inverter and Boost circuit used as the secondary side.

  9. Investigation research on the evaluation of a coupled thermo-hydro-mechanical-chemical phenomena. Result report

    Energy Technology Data Exchange (ETDEWEB)

    Chijimatsu, Masakazu; Amemiya, Kiyoshi; Shiozaki, Isao [Hazama Corp., Tokyo (Japan); Neyama, Atsushi; Iwata, Hiroshi; Nakagawa, Koichi [Computer Software Development Co.Ltd. (Japan); Ishihara, Yoshinao; Sagawa, Hiroshi [Mitsubishi Heavy Industries Ltd., Tokyo (Japan)

    2002-02-01

    In order to realize a coupling analysis in the near field of the geological disposal system, this study has been studied on the addition of the mass transport model to the coupled thermo-hydro-mechanical analysis code (THAMES) and preliminary coupling analysis by using development environmental tool (Diffpack) for numerical analysis. (1) In order to prepare the strategy on the addition of the mass transport model to the coupled thermo-hydro-mechanical analysis code (THAMES), we have studied on the requirement of THAMES-Transport and methodology of coupling analysis. After that we set out modification plan by the Eulerian-Lagrangian (EL) method. (2) Based on the document of modification plan, we have done addition of the mass transport model to the coupled thermo-hydro-mechanical analysis code (THAMES) and carried out verification analysis in order to confirm on the accuracy of THAMES-Transport. (3) In order to understand on the behavior of NaCl in the porewater under the coupled thermo-hydro-mechanical phenomena in the HLW engineered barrier system, we have calculated coupling phenomenon by using THAMES-Transport. Transportation and concentration phenomena of NaCl are calculated but precipitation of NaCl is not occurred under the analysis conditions in this report. (4) In order to confirm about feasibility of coupling analysis under the development environmental tool (Diffpack) for numerical analysis, we have carried out on the design work and writing program of the preliminary coupling system. In this study, we have adopted existing transport model (HYDROGEOCHEM) and geochemical model (phreeqe 60) for preliminary coupling system. (5) In order to confirm program correctness of preliminary coupling system, we have carried out benchmarking analysis by using existing reactive-transport analysis code (HYDROGEOCHEM). (6) We have been prepared short-range development plan based on through the modification study of THAMES and writing program of the preliminary coupling

  10. Investigation research on the evaluation of a coupled thermo-hydro-mechanical-chemical phenomena. Outline report

    Energy Technology Data Exchange (ETDEWEB)

    Chijimatsu, Masakazu; Amemiya, Kiyoshi [Hazama Corp., Tokyo (Japan); Neyama, Atsushi; Iwata, Hiroshi; Nakagawa, Koichi [Computer Software Development Co., Ltd., Tokyo (Japan); Ishihara, Yoshinao; Shiozaki, Isao; Sagawa, Hiroshi [Mitsubishi Heavy Industries, LTD., Tokyo (Japan)

    2002-02-01

    In order to realize a coupling analysis in the near field of the geological disposal system, this study has been studied on the addition of the mass transport model to the coupled thermo-hydro-mechanical analysis code (THAMES) and preliminary coupling analysis by using development environmental tool (Diffpack) for numerical analysis. (1) In order to prepare the strategy on the addition of the mass transport model to the coupled thermo-hydro-mechanical analysis code (THAMES), we have studied on the requirement of THAMES-Transport and methodology of coupling analysis. After that we set out modification plan by the Eulerian-Lagrangian (EL) method. (2) Based on the document of modification plan, we have done addition of the mass transport model to the coupled thermo-hydro-mechanical analysis code (THAMES) and carried out verification analysis in order to confirm on the accuracy of THAMES-Transport. (3) In order to understand on the behavior of NaCl in the porewater under the coupled thermo-hydro-mechanical phenomena in the HLW engineered barrier system, we have calculated coupling phenomenon by using THAMES-Transport. Transportation and concentration phenomena of NaCl are calculated but precipitation of NaCl is not occurred under the analysis conditions in this report. (4) In order to confirm about feasibility of coupling analysis under the development environmental tool (Diffpack) for numerical analysis, we have carried out on the design work and writing program of the preliminary coupling system. In this study, we have adopted existing transport model (HYDROGEOCHEM) and geochemical model (phreeqe60) for preliminary coupling system. (5) In order to confirm program correctness of preliminary coupling system, we have carried out benchmarking analysis by using existing reactive-transport analysis code (HYDROGEOCHEM). (6) We have been prepared short-range development plan based on through the modification study of THAMES and writing program of the preliminary coupling

  11. On non-linear dynamics of a coupled electro-mechanical system

    DEFF Research Database (Denmark)

    Darula, Radoslav; Sorokin, Sergey

    2012-01-01

    , for mechanical system, is of the second order. The governing equations are coupled via linear and weakly non-linear terms. A classical perturbation method, a method of multiple scales, is used to find a steadystate response of the electro-mechanical system exposed to a harmonic close-resonance mechanical......Electro-mechanical devices are an example of coupled multi-disciplinary weakly non-linear systems. Dynamics of such systems is described in this paper by means of two mutually coupled differential equations. The first one, describing an electrical system, is of the first order and the second one...... excitation. The results are verified using a numerical model created in MATLAB Simulink environment. Effect of non-linear terms on dynamical response of the coupled system is investigated; the backbone and envelope curves are analyzed. The two phenomena, which exist in the electro-mechanical system: (a...

  12. Thermal-mechanical coupled analysis of a brake disk rotor

    Science.gov (United States)

    Belhocine, Ali; Bouchetara, Mostefa

    2013-08-01

    The main purpose of this study is to analyze the thermomechanical behavior of the dry contact between the brake disk and pads during the braking phase. The simulation strategy is based on computer code ANSYS11. The modeling of transient temperature in the disk is actually used to identify the factor of geometric design of the disk to install the ventilation system in vehicles The thermal-structural analysis is then used with coupling to determine the deformation and the Von Mises stress established in the disk, the contact pressure distribution in pads. The results are satisfactory when compared to those of the specialized literature.

  13. Exocytosis and Endocytosis: Modes, Functions, and Coupling Mechanisms*

    Science.gov (United States)

    Wu, Ling-Gang; Hamid, Edaeni; Shin, Wonchul; Chiang, Hsueh-Cheng

    2016-01-01

    Vesicle exocytosis releases content to mediate many biological events, including synaptic transmission essential for brain functions. Following exocytosis, endocytosis is initiated to retrieve exocytosed vesicles within seconds to minutes. Decades of studies in secretory cells reveal three exocytosis modes coupled to three endocytosis modes: (a) full-collapse fusion, in which vesicles collapse into the plasma membrane, followed by classical endocytosis involving membrane invagination and vesicle reformation; (b) kiss-and-run, in which the fusion pore opens and closes; and (c) compound exocytosis, which involves exocytosis of giant vesicles formed via vesicle-vesicle fusion, followed by bulk endocytosis that retrieves giant vesicles. Here we review these exo- and endocytosis modes and their roles in regulating quantal size and synaptic strength, generating synaptic plasticity, maintaining exocytosis, and clearing release sites for vesicle replenishment. Furthermore, we highlight recent progress in understanding how vesicle endocytosis is initiated and is thus coupled to exocytosis. The emerging model is that calcium influx via voltage-dependent calcium channels at the calcium microdomain triggers endocytosis and controls endocytosis rate; calmodulin and synaptotagmin are the calcium sensors; and the exocytosis machinery, including SNARE proteins (synaptobrevin, SNAP25, and syntaxin), is needed to coinitiate endocytosis, likely to control the amount of endocytosis. PMID:24274740

  14. Exocytosis and endocytosis: modes, functions, and coupling mechanisms.

    Science.gov (United States)

    Wu, Ling-Gang; Hamid, Edaeni; Shin, Wonchul; Chiang, Hsueh-Cheng

    2014-01-01

    Vesicle exocytosis releases content to mediate many biological events, including synaptic transmission essential for brain functions. Following exocytosis, endocytosis is initiated to retrieve exocytosed vesicles within seconds to minutes. Decades of studies in secretory cells reveal three exocytosis modes coupled to three endocytosis modes: (a) full-collapse fusion, in which vesicles collapse into the plasma membrane, followed by classical endocytosis involving membrane invagination and vesicle reformation; (b) kiss-and-run, in which the fusion pore opens and closes; and (c) compound exocytosis, which involves exocytosis of giant vesicles formed via vesicle-vesicle fusion, followed by bulk endocytosis that retrieves giant vesicles. Here we review these exo- and endocytosis modes and their roles in regulating quantal size and synaptic strength, generating synaptic plasticity, maintaining exocytosis, and clearing release sites for vesicle replenishment. Furthermore, we highlight recent progress in understanding how vesicle endocytosis is initiated and is thus coupled to exocytosis. The emerging model is that calcium influx via voltage-dependent calcium channels at the calcium microdomain triggers endocytosis and controls endocytosis rate; calmodulin and synaptotagmin are the calcium sensors; and the exocytosis machinery, including SNARE proteins (synaptobrevin, SNAP25, and syntaxin), is needed to coinitiate endocytosis, likely to control the amount of endocytosis.

  15. Aespoe Pillar Stability Experiment. Final coupled 3D thermo-mechanical modeling. Preliminary particle mechanical modeling

    Energy Technology Data Exchange (ETDEWEB)

    Wanne, Toivo; Johansson, Erik; Potyondy, David [Saanio and Riekkola Oy, Helsinki (Finland)

    2004-02-01

    SKB is planning to perform a large-scale pillar stability experiment called APSE (Aespoe Pillar Stability Experiment) at Aespoe HRL. The study is focused on understanding and control of progressive rock failure in hard crystalline rock and damage caused by high stresses. The elastic thermo-mechanical modeling was carried out in three dimensions because of the complex test geometry and in-situ stress tensor by using a finite-difference modeling software FLAC3D. Cracking and damage formation were modeled in the area of interest (pillar between two large scale holes) in two dimensions by using the Particle Flow Code (PFC), which is based on particle mechanics. FLAC and PFC were coupled to minimize the computer resources and the computing time. According to the modeling the initial temperature rises from 15 deg C to about 65 deg C in the pillar area during the heating period of 120 days. The rising temperature due to thermal expansion induces stresses in the pillar area and after 120 days heating the stresses have increased about 33% from the excavation induced maximum stress of 150 MPa to 200 MPa in the end of the heating period. The results from FLAC3D model showed that only regions where the crack initiation stress has exceeded were identified and they extended to about two meters down the hole wall. These could be considered the areas where damage may occur during the in-situ test. When the other hole is pressurized with a 0.8 MPa confining pressure it yields that 5 MPa more stress is needed to damage the rock than without confining pressure. This makes the damaged area in some degree smaller. High compressive stresses in addition to some tensile stresses might induce some AE (acoustic emission) activity in the upper part of the hole from the very beginning of the test and are thus potential areas where AE activities may be detected. Monitoring like acoustic emissions will be measured during the test execution. The 2D coupled PFC-FLAC modeling indicated that

  16. Effect of molecular weight on the vibronic structure of a diketopyrrolopyrrole polymer

    KAUST Repository

    Hayes, Sophia C.

    2016-09-27

    Resonance Raman Spectroscopy (RRS) is employed in this study to examine the influence of molecular weight on the optical response of a diketopyrrolopyrrole polymer (DPP-TT-T) in solution. The vibronic structure observed for the ground state absorption of this polymer is found to vary with molecular weight and solvent. Resonance Raman Intensity Analysis (RRIA) revealed that the absorption spectra can be described by at least two dipole-allowed transitions and the vibronic structure variation is due to differing contributions from linear and curved segments of the polymer.

  17. Analysis of vibronic interactions in the molecules of cross-conjugated ketones

    Directory of Open Access Journals (Sweden)

    Kompaneez V.V.

    2017-01-01

    Full Text Available We have done quantitative analysis of vibronic parameters of two cross-conjugated δ-dimethylaminoketones. The research shows the influence of С-N and C=O bonds in the rings, and the radicals with nitro compounds on the vibronic parameters of characteristic bands, which describe the state (vibrations, types of deformation under excitation of the phenyl ring and the polyene bridge. Results described impact of the substituent’s nature on the parameters of intra- and intermolecular interactions presents for the studied compounds.

  18. Catalytic bismetallative multicomponent coupling reactions: scope, applications, and mechanisms

    Science.gov (United States)

    Cho, Hee Yeon

    2014-01-01

    Catalytic reactions have played an indispensable role in organic chemistry for the last several decades. In particular, catalytic multicomponent reactions have attracted a lot of attention due to their efficiency and expediency towards complex molecule synthesis. The presence of bismetallic reagents (e.g. B–B, Si–Si, B–Si, Si–Sn, etc.) in this process renders the products enriched with various functional groups and multiple stereocenters. For this reason, catalytic bismetallative coupling is considered an effective method to generate the functional and stereochemical complexity of simple hydrocarbon substrates. This review highlights key developments of transition-metal catalyzed bismetallative reactions involving multiple π components. Specifically, it will highlight the scope, synthetic applications, and proposed mechanistic pathways of this process. PMID:24736839

  19. High order vector mode coupling mechanism based on mode matching method

    Science.gov (United States)

    Zhang, Zhishen; Gan, Jiulin; Heng, Xiaobo; Li, Muqiao; Li, Jiong; Xu, Shanhui; Yang, Zhongmin

    2017-06-01

    The high order vector mode (HOVM) coupling mechanism is investigated based on the mode matching method (MMM). In the case of strong HOVM coupling where the weakly guiding approximation fails, conventional coupling analysis methods become invalid due to the asynchronous coupling feature of the horizontal and vertical polarization components of HOVM. The MMM, which uses the interference of the local eigenmodes instead of the assumptive modes to simulate the light propagation, is adopted as a more efficient analysis method for investigating HOVM coupling processes, especially for strong coupling situations. The rules of the optimal coupling length, coupling efficiency, and mode purity in microfiber directional coupler are firstly quantitatively analyzed and summarized. Different from the specific input modes, some special new modes would be excited at the output through the strong HOVM coupling process. The analysis of HOVM coupling mechanism based on MMM could provide precise and accurate design guidance for HOVM directional coupler and mode converter, which are believed to be fundamental devices for multi-mode communication applications.

  20. Coupling Mechanism of the Tourism Industrial Network Based on Circular Economy

    OpenAIRE

    Han, Xinming; Zheng, Xiangjiang

    2009-01-01

    This paper summarizes the research situation of circular economy and tourism industrial network at home and abroad, introduces the concept and characteristics of tourism industrial network, and analyzes the coupling mechanism of tourism industrial network based on circular economy.

  1. The Effects of Mechanical Coupling on the Electrical Impedance of MEMS Resonators for UHF Filter Applications

    National Research Council Canada - National Science Library

    Hohreiter, Luke

    2004-01-01

    .... These Finite Element Analysis (FEA) simulations are performed using the ANSYS software and demonstrate the significance of mechanical coupling between MEMS longitudinal-mode bar (L-Bar) resonators...

  2. A coupled hygro-thermo-mechanical model for concrete subjected to variable environmental conditions

    National Research Council Canada - National Science Library

    Gasch, Tobias; Malm, Richard; Ansell, Anders

    2016-01-01

    .... Variations of these fields must therefore be included implicitly in an analysis. This paper presents a coupled hygro-thermo-mechanical model for hardened concrete based on the framework of the Microprestress-Solidification theory...

  3. Vibrational predissociation dynamics in the vibronic states of the aniline-neon van der Waals complex: New features revealed by complementary spectroscopic approaches

    Science.gov (United States)

    Becucci, M.; Lakin, N. M.; Pietraperzia, G.; Castellucci, E.; Bréchignac, Ph.; Coutant, B.; Hermine, P.

    1999-05-01

    We report two independent sets of experimental spectroscopic data which both contain information about the vibrational dynamics occurring in the aniline-neon van der Waals complex in its S1 electronically excited state. The high resolution excitation spectra of the three vibronic bands, 6a01¯, I02¯, and 101¯, of the S1←S0 transition, exhibit lifetime broadening with respect to transitions to the corresponding states in the aniline monomer. The dispersed emission spectra taken under excitation of the same three vibronic bands give access to both the distribution of aniline monomer states produced by vibrational predissociation of the complex and to the rates at which this dynamics proceeds. The overall results are discussed in a consistent way, with emphasis being given to the role of the coupling between the intramolecular and the intermolecular vibrational states. In the case of I02¯ excitation, it is shown that this coupling is reflected in the shape of the van der Waals wavefunction, as accessed through the analysis of the high resolution spectra [M. Becucci, G. Pietraperzia, N. M. Lakin, E. Castellucci, Ph. Bréchignac, Chem. Phys. Lett. 260, 87 (1996).].

  4. The response of a (3)He Fermi liquid droplet to vibronic excitation of an embedded glyoxal molecule.

    Science.gov (United States)

    Benedek, Giorgio; Hizhnyakov, Vladimir; Toennies, J Peter

    2014-08-21

    The zero-phonon line (ZPL) and the sideband in the vibronic spectrum of a single glyoxal molecule inside a (3)He droplet are analyzed within the framework of the Lax formalism. The new theory takes full account of the coupling of the molecule to the single particle-hole (PH) and collective excitations of the doped Fermionic droplet. The effect on the coupling of the wavevector dependence of the effective (3)He mass and the large local density of the first (3)He shell, resulting from the interaction with the chromophore, are also included in the theory. By fitting of a coupling parameter and the phase factor between the PH and collective response functions, the shape and relative intensity of the observed ZPL and its slowly decreasing multiexcitation sideband are well-reproduced. The new theory is consistent with the previous explanation of the surprisingly sharp phonon line superimposed on the sideband in terms of the dense first (3)He shell, which acts as a Helmholtz resonator for the zero sound of the droplet.

  5. Magnetic coupling mechanisms in particle/thin film composite systems

    Directory of Open Access Journals (Sweden)

    Giovanni A. Badini Confalonieri

    2010-12-01

    Full Text Available Magnetic γ-Fe2O3 nanoparticles with a mean diameter of 20 nm and size distribution of 7% were chemically synthesized and spin-coated on top of a Si-substrate. As a result, the particles self-assembled into a monolayer with hexagonal close-packed order. Subsequently, the nanoparticle array was coated with a Co layer of 20 nm thickness. The magnetic properties of this composite nanoparticle/thin film system were investigated by magnetometry and related to high-resolution transmission electron microscopy studies. Herein three systems were compared: i.e. a reference sample with only the particle monolayer, a composite system where the particle array was ion-milled prior to the deposition of a thin Co film on top, and a similar composite system but without ion-milling. The nanoparticle array showed a collective super-spin behavior due to dipolar interparticle coupling. In the composite system, we observed a decoupling into two nanoparticle subsystems. In the ion-milled system, the nanoparticle layer served as a magnetic flux guide as observed by magnetic force microscopy. Moreover, an exchange bias effect was found, which is likely to be due to oxygen exchange between the iron oxide and the Co layer, and thus forming of an antiferromagnetic CoO layer at the γ-Fe2O3/Co interface.

  6. Multiscale Simulation Framework for Coupled Fluid Flow and Mechanical Deformation

    Energy Technology Data Exchange (ETDEWEB)

    Tchelepi, Hamdi

    2014-11-14

    A multiscale linear-solver framework for the pressure equation associated with flow in highly heterogeneous porous formations was developed. The multiscale based approach is cast in a general algebraic form, which facilitates integration of the new scalable linear solver in existing flow simulators. The Algebraic Multiscale Solver (AMS) is employed as a preconditioner within a multi-stage strategy. The formulations investigated include the standard MultiScale Finite-Element (MSFE) andMultiScale Finite-Volume (MSFV) methods. The local-stage solvers include incomplete factorization and the so-called Correction Functions (CF) associated with the MSFV approach. Extensive testing of AMS, as an iterative linear solver, indicate excellent convergence rates and computational scalability. AMS compares favorably with advanced Algebraic MultiGrid (AMG) solvers for highly detailed three-dimensional heterogeneous models. Moreover, AMS is expected to be especially beneficial in solving time-dependent problems of coupled multiphase flow and transport in large-scale subsurface formations.

  7. Vibronic emission transitions of gadolinium(III) in sodium lanthanum sulfate hydrate

    NARCIS (Netherlands)

    Blasse, G.

    1987-01-01

    Cooperative vibronic emission transitions are reported for Gd3+ in NaLa(SO4)2H2O. They involve the electronic 6P → 8S transition on the Gd3+ ion and the asymmetric-valence-vibrational transition on the SO42− anion and the H2O molecule which are both coordinated to the Gd3+ ion.

  8. To Be or Not to Be Symmetric: That is the Question for Potentially Active Vibronic Modes

    Science.gov (United States)

    Tyler, Sarah F.; Judkins, Eileen C.; Morozov, Dmitry; Borca, Carlos H.; Slipchenko, Lyudmila V.; McMillin, David R.

    2017-01-01

    Electronic spectra often exhibit vibronic structure when vibrational and electronic transitions occur in concert. Theory reveals (1) that orbital symmetry considerations determine specific roles played by the nuclear degrees of freedom and (2) that the vibrational excitation is often highly regiospecific, that is, attributable to an identifiable…

  9. 3-D coupled electric mechanics for MEMS: Applications of COSOLVE-EM

    NARCIS (Netherlands)

    Gilbert, J.R.; Legtenberg, R.; Legtenberg, Rob; Senturia, S.D.

    1995-01-01

    Micro-electro-mechanical systems (MEMS) are often designed on scales at which electrostatic forces are capable of moving or deforming the parts of the system. In this regime accurate prediction of device behavior may require 3D coupled simulations between the electrostatic and mechanical domains. We

  10. Chemo-mechanical coupling in molecular motors interpreted through the uncertainty relations

    Energy Technology Data Exchange (ETDEWEB)

    Jomova, Klaudia, E-mail: kjomova@ukf.sk [Department of Chemistry, Faculty of Natural Sciences, Constantine The Philosopher University, SK-949 74 Nitra (Slovakia); Zelenicky, L' ubomir [Department of Physics, Faculty of Natural Sciences, Constantine The Philosopher University, SK-949 74 Nitra (Slovakia); Morris, Harry [School of Pharmacy and Chemistry, Liverpool John Moores University, Liverpool L3 3AF (United Kingdom); Mazur, Milan [Institute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak Technical University, SK-812 37 Bratislava (Slovakia); Valko, Marian, E-mail: marian.valko@stuba.sk [Institute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak Technical University, SK-812 37 Bratislava (Slovakia)

    2010-06-16

    Graphical abstract: A new, unique representation of biophysical uncertainty relations have been formulated by combining both the quantum mechanical and of statistical mechanics uncertainty relations into a single entity. The biophysical uncertainty relations are especially suitable for the estimation of chemo-mechanical coupling between chemical and physical variables in molecular motors. This statement is supported by examples on myosin motors under conditions of low load and sub-piconewton force fluctuations of actomyosin interacting, in vitro, with a single actin filament. We have approached the description of chemo-mechanical coupling only in terms of macroscopic quantities which are regarded as stochastic variables. - Abstract: A new, unique representation of biophysical uncertainty relations have been formulated by combining both the quantum mechanical and of statistical mechanics uncertainty relations into a single entity. The biophysical uncertainty relations are especially suitable for the estimation of chemo-mechanical coupling between chemical and physical variables in molecular motors. This statement is supported by examples on myosin motors under conditions of low load and sub-piconewton force fluctuations of actomyosin interacting, in vitro, with a single actin filament. We have approached the description of chemo-mechanical coupling only in terms of macroscopic quantities which are regarded as stochastic variables.

  11. Coupling of single quantum emitters to plasmons propagating on mechanically etched wires

    DEFF Research Database (Denmark)

    Kumar, Shailesh; Huck, Alexander; Lu, Ying-Wei

    2013-01-01

    We demonstrate the coupling of a single nitrogen vacancy center in a nanodiamond to propagating plasmonic modes of mechanically etched silver nanowires. The mechanical etch is performed on single crystalline silver nanoplates by the tip of an atomic force microscope cantilever to produce wires wi...

  12. Optical absorptions and Raman scattering of metalloporphycenes reveal electronic and vibronic properties distinct from those of metalloporphyrins

    Energy Technology Data Exchange (ETDEWEB)

    Oertling, W.A.; Wu, Weishih; Lopez-Garriga, J.J.; Kim, Younkyoo; Chang, Chi, K. (Michigan State Univ., East Lansing (USA))

    1991-01-02

    The newly synthesized metalloporphycenes represent a class of molecules that are structural isomers of metalloporphyrins. In particular, the Ni{sup II} and Cu{sup II} complexes of 2,7,12,17-tetrapropylporphycene (NiPPC and CuPPC) display UV-visible absorption and resonance Raman (RR) spectra superficially like those of analogous complexes of octaethylporphyrin (OEP). However, close examination of absorption band positions and spectral shifts caused by metal substitution and ring bromination, as well as relative oscillator strengths, suggest that, unlike those of metalloporphyrins, the {pi} {yields} {pi}* states of NiPPC and CuPPC are adequately defined by one-electron wave functions. Thus, the {pi}-electron configuration interaction that gives rise to Gouterman's Q and B metalloporphyrin excited states is weak in metalloporphycenes. Rather, these novel complexes appear to be a near-perfect example of Platt's long-field molecules. Raman spectra in resonance with the major absorptions of CuPPC show little evidence of Jahn-Teller or Herzber-Teller coupling. Thus, the rich vibronic coupling present in metalloporphyrins giving rise to the celebrated anomalously polarized scattering most likely does not complicate the spectra of metalloporphycenes. Vibrational analyses of RR spectra of specifically deuterated derivatives of NiPPC give some insight into the normal mode compositions.

  13. CO2-ECBM related coupled physical and mechanical transport processes

    Science.gov (United States)

    Gensterblum, Yves; Satorius, Michael; Busch, Andreas; Krooß, Bernhard

    2013-04-01

    The interrelation of cleat transport processes and mechanical properties was investigated by permeability tests at different stress levels (60% to 130% of in-situ stress) with sorbing (CH4, CO2) and inert gases (N2, Ar, He) on a sub bituminous A coal from the Surat Basin, Queensland Australia. From the flow tests under controlled triaxial stress conditions the Klinkenberg-corrected "true" permeability coefficients and the Klinkenberg slip factors were derived. The "true"-, absolute or Klinkenberg corrected permeability shows a gas type dependence. Following the approach of Seidle et al. (1992) the cleat volume compressibility (cf) was calculated from observed changes in apparent permeability upon variation of external stress (at equal mean gas pressures). The observed effects also show a clear dependence on gas type. Due to pore or cleat compressibility the cleat aperture decreases with increasing effective stress. Vice versa we observe with increasing mean pressure at lower confining pressure an increase in permeability which we attribute to a cleat aperture widening. The cleat volume compressibility (cf) also shows a dependence on the mean pore pressure. Non-sorbing gases like helium and argon show higher apparent permeabilities than sorbing gases like methane. Permeability coefficients measured with successively increasing mean gas pressures were consistently lower than those determined at decreasing mean gas pressures. This permeability hysteresis is in accordance with results reported by Harpalani and McPherson (1985). The kinetics of matrix transport processes were studied by sorption tests on different particle sizes at various moisture contents and temperatures (cf. Busch et al., 2006). Methane uptake rates were determined from the pressure decline curves recorded for each particle-size fraction, and "diffusion coefficients" were calculated using several unipore and bidisperse diffusion models. While the CH4 sorption capacity of moisture-equilibrated coals

  14. A three-dimensional coupled thermo-hydro-mechanical model for deformable fractured geothermal systems

    DEFF Research Database (Denmark)

    Salimzadeh, Saeed; Paluszny, Adriana; Nick, Hamidreza M.

    2018-01-01

    A fully coupled thermal-hydraulic-mechanical (THM) finite element model is presented for fractured geothermal reservoirs. Fractures are modelled as surface discontinuities within a three-dimensional matrix. Non-isothermal flow through the rock matrix and fractures are defined and coupled to a mec......A fully coupled thermal-hydraulic-mechanical (THM) finite element model is presented for fractured geothermal reservoirs. Fractures are modelled as surface discontinuities within a three-dimensional matrix. Non-isothermal flow through the rock matrix and fractures are defined and coupled....... The model has been validated against several analytical solutions, and applied to study the effects of the deformable fractures on the injection of cold water in fractured geothermal systems. Results show that the creation of flow channelling due to the thermal volumetric contraction of the rock matrix...

  15. Three-Dimensional Field-Scale Coupled Thermo-Hydro-Mechanical Modeling: Parallel Computing Implementation

    OpenAIRE

    Vardon, Philip James; Cleall, Peter John; Thomas, Hywel Rhys; Philp, Roger Norman; Banicescu, Ioana

    2011-01-01

    An approach for the simulation of three-dimensional field-scale coupled thermo-hydro-mechanical problems is presented, including the implementation of parallel computation algorithms. The approach is designed to allow three-dimensional large-scale coupled simulations to be undertaken in reduced time. Owing to progress in computer technology, existing parallel implementations have been found to be ineffective, with the time taken for communication dominating any reduction in time gained by spl...

  16. Experimental study of the irrational phase synchronization of coupled nonidentical mechanical metronomes.

    Directory of Open Access Journals (Sweden)

    Zhiwen Song

    Full Text Available It has recently been observed in numerical simulations that the phases of two coupled nonlinear oscillators can become locked into an irrational ratio, exhibiting the phenomenon of irrational phase synchronization (IPS [Phys. Rev. E 69, 056228 (2004]. Here, using two coupled nonidentical periodic mechanical metronomes, we revisit this interesting phenomenon through experimental studies. It is demonstrated that under suitable couplings, the phases of the metronomes indeed can become locked into irrational ratios. Numerical simulations confirm the experimental observations and also reveal that in the IPS state, the system dynamics are chaotic. Our studies provide a solid step toward further studies of IPS.

  17. DECOVALEX III PROJECT. Thermal-Hydro-Mechanical Coupled Processes in Safety Assessments. Report of Task 4

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Johan [JA Streamflow AB, Aelvsjoe (Sweden)

    2005-02-15

    A part (Task 4) of the International DECOVALEX III project on coupled thermo-hydro-mechanical (T-H-M) processes focuses on T-H-M modelling applications in safety and performance assessment of deep geological nuclear waste repositories. A previous phase, DECOVALEX II, saw a need to improve such modelling. In order to address this need Task 4 of DECOVALEX III has: Analysed two major T-H-M experiments (Task 1 and Task 2) and three different Bench Mark Tests (Task 3) set-up to explore the significance of T-H-M in some potentially important safety assessment applications. Compiled and evaluated the use of T-H-M modelling in safety assessments at the time of the year 2000. Organised a forum a forum of interchange between PA-analysts and THM modelers at each DECOVALEX III workshop. Based on this information the current report discusses the findings and strives for reaching recommendations as regards good practices in addressing coupled T-H-M issues in safety assessments. The full development of T-H-M modelling is still at an early stage and it is not evident whether current codes provide the information that is required. However, although the geosphere is a system of fully coupled processes, this does not directly imply that all existing coupled mechanisms must be represented numerically. Modelling is conducted for specific purposes and the required confidence level should be considered. It is necessary to match the confidence level with the modelling objective. Coupled THM modelling has to incorporate uncertainties. These uncertainties mainly concern uncertainties in the conceptual model and uncertainty in data. Assessing data uncertainty is important when judging the need to model coupled processes. Often data uncertainty is more significant than the coupled effects. The emphasis on the need for THM modelling differs among disciplines. For geological radioactive waste disposal in crystalline and other similar hard rock formations DECOVALEX III shows it is essential to

  18. Computer simulations of neural mechanisms explaining upper and lower limb excitatory neural coupling

    Directory of Open Access Journals (Sweden)

    Ferris Daniel P

    2010-12-01

    Full Text Available Abstract Background When humans perform rhythmic upper and lower limb locomotor-like movements, there is an excitatory effect of upper limb exertion on lower limb muscle recruitment. To investigate potential neural mechanisms for this behavioral observation, we developed computer simulations modeling interlimb neural pathways among central pattern generators. We hypothesized that enhancement of muscle recruitment from interlimb spinal mechanisms was not sufficient to explain muscle enhancement levels observed in experimental data. Methods We used Matsuoka oscillators for the central pattern generators (CPG and determined parameters that enhanced amplitudes of rhythmic steady state bursts. Potential mechanisms for output enhancement were excitatory and inhibitory sensory feedback gains, excitatory and inhibitory interlimb coupling gains, and coupling geometry. We first simulated the simplest case, a single CPG, and then expanded the model to have two CPGs and lastly four CPGs. In the two and four CPG models, the lower limb CPGs did not receive supraspinal input such that the only mechanisms available for enhancing output were interlimb coupling gains and sensory feedback gains. Results In a two-CPG model with inhibitory sensory feedback gains, only excitatory gains of ipsilateral flexor-extensor/extensor-flexor coupling produced reciprocal upper-lower limb bursts and enhanced output up to 26%. In a two-CPG model with excitatory sensory feedback gains, excitatory gains of contralateral flexor-flexor/extensor-extensor coupling produced reciprocal upper-lower limb bursts and enhanced output up to 100%. However, within a given excitatory sensory feedback gain, enhancement due to excitatory interlimb gains could only reach levels up to 20%. Interconnecting four CPGs to have ipsilateral flexor-extensor/extensor-flexor coupling, contralateral flexor-flexor/extensor-extensor coupling, and bilateral flexor-extensor/extensor-flexor coupling could enhance

  19. Modelling of Mechanical Coupling for Piezoelectric Energy Harvester Adapted to Low-Frequency Vibration

    Science.gov (United States)

    Untoro, T.; Viridi, S.; Suprijanto; Ekawati, E.

    2017-07-01

    In our previous work, we have developed a mechanical coupling for energy harvester from vibration source. This energy harvester uses piezoelectric with additional cantilever beam and permanent magnets. Our work proposed alternative scheme of mechanical coupling for tune the vibration input into resonant frequency of piezoelectric. Based on the experiment, correlation between the length of cantilever beam and the output power also evaluated. In this paper, we try to modelling our work into mathematical model and apply it to some case study. For example application, we apply our energy harvester system to generate electrical energy to enlighten the street. The human footsteps can be used as vibration source to generate electrical energy.

  20. Research on Thermal-Mechanical Coupling Modeling and Simulation of the Spindle Feed System of Machine Tool

    Directory of Open Access Journals (Sweden)

    Xu Jianhua

    2017-01-01

    Full Text Available Performance of spindle feed system affects the accuracy of machine tools directly. Aiming at the problem that most research works focused on mechanical characteristics or thermal characteristics of the feed system so far, the thermal-mechanical coupling characteristic is studied in this paper. The coupling mechanism and theoretical model are established for a machine tool feed system, its coupling modal and harmonic response are simulated and analyzed by the FEM software. By comparing with the mechanical characteristics, thermal-mechanical coupling characteristics has directly influence on the dynamic performance of spindle feed system, its displacement amplitude is significantly weakened.

  1. A new coupling mechanism between two graphene electron waveguides for ultrafast switching

    Science.gov (United States)

    Huang, Wei; Liang, Shi-Jun; Kyoseva, Elica; Ang, Lay Kee

    2018-03-01

    In this paper, we report a novel coupling between two graphene electron waveguides, in analogy the optical waveguides. The design is based on the coherent quantum mechanical tunneling of Rabi oscillation between the two graphene electron waveguides. Based on this coupling mechanism, we propose that it can be used as an ultrafast electronic switching device. Based on a modified coupled mode theory, we construct a theoretical model to analyze the device characteristics, and predict that the switching speed is faster than 1 ps and the on–off ratio exceeds 106. Due to the long mean free path of electrons in graphene at room temperature, the proposed design avoids the limitation of low temperature operation required in the traditional design by using semiconductor quantum-well structure. The layout of our design is similar to that of a standard complementary metal-oxide-semiconductor transistor that should be readily fabricated with current state-of-art nanotechnology.

  2. Selective two-photon excitation of a vibronic state by correlated photons.

    Science.gov (United States)

    Oka, Hisaki

    2011-03-28

    We theoretically investigate the two-photon excitation of a molecular vibronic state by correlated photons with energy anticorrelation. A Morse oscillator having three sets of vibronic states is used, as an example, to evaluate the selectivity and efficiency of two-photon excitation. We show that a vibrational mode can be selectively excited with high efficiency by the correlated photons, without phase manipulation or pulse-shaping techniques. This can be achieved by controlling the quantum correlation so that the photon pair concurrently has two pulse widths, namely, a temporally narrow width and a spectrally narrow width. Though this concurrence is seemingly contradictory, we can create such a photon pair by tailoring the quantum correlation between two photons.

  3. Fracture mechanisms in biopolymer films using coupling of mechanical analysis and high speed visualization technique

    NARCIS (Netherlands)

    Paes, S.S.; Yakimets, I.; Wellner, N.; Hill, S.E.; Wilson, R.H.; Mitchell, J.R.

    2010-01-01

    The aim of this study was to provide a detailed description of the fracture mechanisms in three different biopolymer thin materials: gelatin, hydroxypropyl cellulose (HPC) and cassava starch films. That was achieved by using a combination of fracture mechanics methodology and in situ visualization

  4. High-performance coupled poro-hydro-mechanical models to resolve fluid escape pipes

    Science.gov (United States)

    Räss, Ludovic; Makhnenko, Roman; Podladchikov, Yury

    2017-04-01

    Field observations and laboratory experiments exhibit inelastic deformation features arising in many coupled settings relevant to geo-applications. These irreversible deformations and their specific patterns suggest a rather ductile or brittle mechanism, such as viscous creep or micro cracks, taking place on both geological (long) and human (short) timescales. In order to understand the underlying mechanisms responsible for these deformation features, there is a current need to accurately resolve the non-linearities inherent to strongly coupled physical processes. Among the large variety of modelling tools and softwares available nowadays in the community, very few are capable to efficiently solve coupled systems with high accuracy in both space and time and run efficiently on modern hardware. Here, we propose a robust framework to solve coupled multi-physics hydro-mechanical processes on very high spatial and temporal resolution in both two and three dimensions. Our software relies on the Finite-Difference Method and a pseudo-transient scheme is used to converge to the implicit solution of the system of poro-visco-elasto-plastic equations at each physical time step. The rheology including viscosity estimates for major reservoir rock types is inferred from novel lab experiments and confirms the ease of flow of sedimentary rocks. Our results propose a physical mechanism responsible for the generation of high permeability pathways in fluid saturated porous media and predict their propagation in rates observable on operational timescales. Finally, our software scales linearly on more than 5000 GPUs.

  5. On bandwidth characteristics of tuning fork micro-gyroscope with mechanically coupled sense mode.

    Science.gov (United States)

    Ni, Yunfang; Li, Hongsheng; Huang, Libin; Ding, Xukai; Wang, Haipeng

    2014-07-21

    The bandwidth characteristics of a tuning fork micro-gyroscope with mechanically coupled sense mode were investigated in this paper to provide some references for mechanical bandwidth design. The concept of sense mode mechanical coupling is introduced first. Theoretical frequency response analyses were then carried out on the mechanical part of the gyroscope. Equations representing the relationships between the differential output signal and the frequency of the input angular rate were deduced in full frequency range and further simplified in low frequency range. Based on these equations, bandwidth characteristics under ideal and non-ideal conditions are discussed. Analytical results show that under ideal conditions, the bandwidth characteristics of a tuning fork micro-gyroscope are similar to those of a single mass micro-gyroscope, but under non-ideal conditions, especially when sense mass and/or stiffness are asymmetric, the bandwidth characteristics would be quite different because the in-phase mode would participate in the anti-phase vibration response. Experimental verifications were carried out on two micro-gyroscope prototypes designed in our laboratory. The deduced equations and analytical results can be used in guiding the mechanical bandwidth design of tuning fork micro-gyroscopes with mechanically coupled sense mode.

  6. On Bandwidth Characteristics of Tuning Fork Micro-Gyroscope with Mechanically Coupled Sense Mode

    Directory of Open Access Journals (Sweden)

    Yunfang Ni

    2014-07-01

    Full Text Available The bandwidth characteristics of a tuning fork micro-gyroscope with mechanically coupled sense mode were investigated in this paper to provide some references for mechanical bandwidth design. The concept of sense mode mechanical coupling is introduced first. Theoretical frequency response analyses were then carried out on the mechanical part of the gyroscope. Equations representing the relationships between the differential output signal and the frequency of the input angular rate were deduced in full frequency range and further simplified in low frequency range. Based on these equations, bandwidth characteristics under ideal and non-ideal conditions are discussed. Analytical results show that under ideal conditions, the bandwidth characteristics of a tuning fork micro-gyroscope are similar to those of a single mass micro-gyroscope, but under non-ideal conditions, especially when sense mass and/or stiffness are asymmetric, the bandwidth characteristics would be quite different because the in-phase mode would participate in the anti-phase vibration response. Experimental verifications were carried out on two micro-gyroscope prototypes designed in our laboratory. The deduced equations and analytical results can be used in guiding the mechanical bandwidth design of tuning fork micro-gyroscopes with mechanically coupled sense mode.

  7. Optical vibronic spectra of aggregates in Eu sup 2 sup + -doped KCl and KBr crystals

    CERN Document Server

    Pérez, S R; Aceves, R; Rodríguez, R; Barboza, M

    2003-01-01

    The vibronic structure on the optical absorption, emission, and excitation spectra of aggregates in Eu sup 2 sup + -doped KCl and KBr crystals has been obtained. The crystals were annealed at 435 K. During the aggregation process, four groups of narrow bands were found in KCl: Eu sup 2 sup + and two in KBr: Eu sup 2 sup + ,which were considered as the signature of different Eu sup 2 sup + -ion aggregated phases. The vibration frequency for each group is very similar. (Author)

  8. Vibronic relaxation processes of the F{sub A} center in RbCl:Li

    Energy Technology Data Exchange (ETDEWEB)

    Akiyama, Norio, E-mail: akiyama@ee.ous.ac.jp [Department of Electrical and Electronic Engineering, Okayama University of Science, Okayama 700-0005 (Japan); Shirosaki, Tomoki [Department of Electrical and Electronic Engineering, Okayama University of Science, Okayama 700-0005 (Japan); Muramatsu, Shinji [Department of Electrical and Electronic Engineering, Utsunomiya University, Utsunomiya 321-8585 (Japan); Baldacchini, Giuseppe [Home, via G. Quattrucci 246, 00046 Grottaferrata, Rome (Italy)

    2012-07-15

    The vibronic relaxation process of F{sub A} centers in RbCl:Li, which have Type I emission at low temperatures and Type II emission at high temperatures, has been studied at 10 and 77 K by measuring the resonant secondary radiation (RSR) spectrum from optically excited F{sub A} centers with pico-second time-resolved spectroscopy. This study has been prompted by the quest to improve our knowledge on the de-excitation process in the F{sub A} centers. The adiabatic potential energy curves are deduced from a theoretical analysis of the measured RSR spectra and compared with those already known. It is shown that Type II relaxation observed at 77 K occurs after Type I relaxation, supporting in turn a model proposed by Baldacchini et al. based on photoluminescence measurements. - Highlights: Black-Right-Pointing-Pointer The vibronic relaxation process of F{sub A} centers in a laser active material. Black-Right-Pointing-Pointer The explanation of the vibronic relaxation process of F{sub A} centers with the coexistence of Type I and Type II relaxations. Black-Right-Pointing-Pointer Results of the time-resolved resonant secondary radiation (RSR) measurement. Black-Right-Pointing-Pointer A new model of the de-excitation process in the F{sub A} centers.

  9. Thermomechanical modeling of the thermo-order-mechanical coupling behaviors in liquid crystal elastomers

    Science.gov (United States)

    Jin, Lihua; Zeng, Zhi; Huo, Yongzhong

    2010-11-01

    Liquid crystal elastomer is a kind of anisotropic polymeric material, with complicated micro-structures and thermo-order-mechanical coupling behaviors. In this paper, we propose a method to systematically model these coupling behaviors. We derive the constitutive model in full tensor structure according to the Clausius-Duhem inequality. Two of the constitutive equations represent the mechanical equilibrium and the other two represent the phase equilibrium. Choosing the total free energy as the combination of the neo-classical free energy and the Landau-de Gennes nematic free energy, we obtain the Cauchy stress-deformation gradient relation and the order-mechanical coupling equations. We find the analytical homogeneous solutions of the deformation for the typical mechanical loadings, such as uniaxial stretch, and simple shear in any directions. We also compare the compression behavior of prolate liquid crystal elastomers with the stretch behavior of oblate liquid crystal elastomers. As a result, the stress, strain, temperature, order parameter, biaxiality and the direction of the director of liquid crystal elastomers couple with each other. When the prolate liquid crystal elastomer sample is stretched in the direction parallel to its director, the deviatoric stress makes the mesogens more order and increase the transition temperature. When the sample is sheared or stretched in the direction non-parallel to the director, the director of the liquid crystal elastomer will rotate, and the biaxiality will be induced. Because of the order-mechanical coupling, under infinitesimal deformation, liquid crystal elastomer has anisotropic Young's modulus and zero shear modulus in the direction parallel or perpendicular to the director. While for the oblate liquid crystal elastomers, the stretch parallel to the director will cause the rotation of the director and induce the biaxiality.

  10. Catalytic coupling reaction mechanism of 4-nitrobenzenethiol on silver clusters: a density functional theoretical study.

    Science.gov (United States)

    Chen, Xiao; Wei, Wei; Li, Laicai; Liu, Liuxie; Pan, Rui; Tian, Anmin

    2017-10-23

    The catalytic coupling reaction mechanism of the transformation from 4-nitrobenzenethiol (4-NBT) to 4,4'-dimercaptoazobenzene (4,4'-DMAB) on a silver cluster was studied by density functional theory. Reactants, intermediates, transition states and products were optimized with the B3LYP method using the 6-311 + G(d,p) basis set (Ag using the pseudo potential basis set of LanL2DZ). Transition states and intermediates were confirmed by the corresponding vibration analysis and intrinsic reaction coordinates (IRC). Consistent with literature reports, the key point of the transformation from 4-NBT absorbed on the surface of Ag 5 clusters to 4,4'-DMAB is the elimination of two O atoms on the amino group. Meanwhile, the catalytic coupling reaction of 4-nitrobenzenethiol on a silver cluster is easy to carry out under irradiation. The possibility of "inter system channeling" (ISC) between different potential energy surfaces in the coupling reaction of 4-NBT is further discussed. The irradiation has an auxiliary catalytic effect on the coupling reaction. Our research results can explain the observed experimental phenomena. Graphical abstract Catalytic coupling reaction mechanism of the transformation from 4-nitrothiophenol (4-NBT) to 4,4'-dimercaptoazobenzene (4,4'-DMAB) on silver clusters studied by density functional theory.

  11. A general solution for one dimensional chemo-mechanical coupled hydrogel rod

    Science.gov (United States)

    Wang, Xing-Quan; Yang, Qing-Sheng

    2017-10-01

    Smart hydrogels are environmentally sensitive hydrogels, which can produce a sensitive response to external stimuli, and often exhibit the characteristics of multi filed coupling. In this paper, a hydrogel rod under chemo-mechanical coupling was analytically studied based on a poroelastical model. The already known constitutive and governing equations were simplified into the one dimensional case, then two different boundary conditions were considered. The expressions of concentration, displacement, chemical potential and stress related to time were obtained in a series form. Examples illustrate the interaction mechanism of chemical and mechanical effect. It was found that there was a balance state in the diffusion of concentration and the diffusion process could lead to the expansion or the stress change of the hydrogel rod.

  12. Coupled thermal-fluid-mechanics analysis of twin roll casting of A7075 aluminum alloy

    Science.gov (United States)

    Lee, Yun-Soo; Kim, Hyoung-Wook; Cho, Jae-Hyung; Chun, Se-Hwan

    2017-09-01

    Better understanding of temperature distribution and roll separation force during twin roll casting of aluminum alloys is critical to successfully fabricate good quality of aluminum strips. Therefore, the simulation techniques are widely applied to understand the twin roll casting process in a comprehensive way and to reduce the experimental time and cost of trial and error. However, most of the conventional approaches are considered thermally coupled flow, or thermally coupled mechanical behaviors. In this study, a fully coupled thermal-fluid-mechanical analysis of twin roll casting of A7075 aluminum strips was carried out using the finite element method. Temperature profile, liquid fraction and metal flow of aluminum strips with different thickness were predicted. Roll separation force and roll temperatures were experimentally obtained from a pilot-scale twin roll caster, and those results were compared with model predictions. Coupling the fluid of the liquid melt to the thermal and mechanical modeling reasonably predicted roll temperature distribution and roll separation force during twin roll casting.

  13. Electricity Generation Characteristics of Energy-Harvesting System with Piezoelectric Element Using Mechanical-Acoustic Coupling

    Directory of Open Access Journals (Sweden)

    Hirotarou Tsuchiya

    2016-01-01

    Full Text Available This paper describes the electricity generation characteristics of a new energy-harvesting system with piezoelectric elements. The proposed system is composed of a rigid cylinder and thin plates at both ends. The piezoelectric elements are installed at the centers of both plates, and one side of each plate is subjected to a harmonic point force. In this system, vibration energy is converted into electrical energy via electromechanical coupling between the plate vibration and piezoelectric effect. In addition, the plate vibration excited by the point force induces a self-sustained vibration at the other plate via mechanical-acoustic coupling between the plate vibrations and an internal sound field into the cylindrical enclosure. Therefore, the electricity generation characteristics should be considered as an electromechanical-acoustic coupling problem. The characteristics are estimated theoretically and experimentally from the electric power in the electricity generation, the mechanical power supplied to the plate, and the electricity generation efficiency that is derived from the ratio of both power. In particular, the electricity generation efficiency is one of the most appropriate factors to evaluate a performance of electricity generation systems. Thus, the effect of mechanical-acoustic coupling is principally evaluated by examining the electricity generation efficiency.

  14. Manganese-Catalyzed Cross-Coupling of Aryl Halides and Grignard Reagents by a Radical Mechanism

    DEFF Research Database (Denmark)

    Antonacci, Giuseppe; Ahlburg, Andreas; Fristrup, Peter

    2017-01-01

    The substrate scope and the mechanism have been investigated for the MnCl2-catalyzed cross-coupling reaction between aryl halides and Grignard reagents. The transformation proceeds rapidly and in good yield when the aryl halide component is an aryl chloride containing a cyano or an ester group...... in the para position or a cyano group in the ortho position. A range of other substituents gave no conversion of the aryl halide or led to the formation of side products. A broader scope was observed for the Grignard reagents, where a variety of alkyl- and arylmagnesium chlorides participated in the coupling...

  15. Target duality in N= 8 superconformal mechanics and the coupling of dual pairs

    Energy Technology Data Exchange (ETDEWEB)

    Gonzales, Marcelo [Carrera de Física Universidad Autónoma Tomás Frías, Av. Del Maestro s/n, Casilla 36, Potosí (Bolivia, Plurinational State of); Khodaee, Sadi; Toppan, Francesco [TEO, CBPF Rua Dr. Xavier Sigaud 150 (Urca), Rio de Janeiro (RJ), cep 22290-180 (Brazil); Lechtenfeld, Olaf [Institut für Theoretische Physik and Riemann Center for Geometry and Physics, Leibniz Universität Hannover, Appelstraße 2, 30167 Hannover (Germany); Centre for Quantum Engineering and Space-Time Research, Leibniz Universität Hannover, Welfengarten 1, 30167 Hannover (Germany)

    2013-07-15

    We couple dual pairs of N= 8 superconformal mechanics with conical targets of dimension d and 8−d. The superconformal coupling generates an oscillator-type potential on each of the two target factors, with a frequency depending on the respective dual coordinates. In the case of the inhomogeneous (3,8,5) model, which entails a monopole background, it is necessary to add an extra supermultiplet of constants for half of the supersymmetry. The N= 4 analog, joining an inhomogeneous (1,4,3) with a (3,4,1) multiplet, is also analyzed in detail.

  16. Optomechanical coupling between a multilayer graphene mechanical resonator and a superconducting microwave cavity.

    Science.gov (United States)

    Singh, V; Bosman, S J; Schneider, B H; Blanter, Y M; Castellanos-Gomez, A; Steele, G A

    2014-10-01

    The combination of low mass density, high frequency and high quality factor, Q, of mechanical resonators made of two-dimensional crystals such as graphene make them attractive for applications in force/mass sensing and exploring the quantum regime of mechanical motion. Microwave optomechanics with superconducting cavities offers exquisite position sensitivity and enables the preparation and detection of mechanical systems in the quantum ground state. Here, we demonstrate coupling between a multilayer graphene resonator with quality factors up to 220,000 and a high-Q superconducting cavity. Using thermomechanical noise as calibration, we achieve a displacement sensitivity of 17 fm Hz(-1/2). Optomechanical coupling is demonstrated by optomechanically induced reflection and absorption of microwave photons. We observe 17 dB of mechanical microwave amplification and signatures of strong optomechanical backaction. We quantitatively extract the cooperativity C, a characterization of coupling strength, from the measurement with no free parameters and find C = 8, which is promising for the quantum regime of graphene motion.

  17. Insights into the ion-coupling mechanism in the MATE transporter NorM-VC

    Science.gov (United States)

    Krah, Alexander; Zachariae, Ulrich

    2017-08-01

    Bacteria have developed a variety of different mechanisms to defend themselves from compounds that are toxic to them, such as antibiotics. One of these defence mechanisms is the expulsion of drugs or other noxious compounds by multidrug efflux pumps. Multidrug and toxic compound extrusion (MATE) transporters are efflux pumps that extrude metabolic waste and a variety of antibiotics out of the cell, using an ion gradient as energy source. They function via an alternating-access mechanism. When ions bind in the outward facing conformation, a large conformational change to the inward facing conformation is induced, from which the ion is released and the extruded chemical compound is bound. NorM proteins, which are usually coupled to a Na+ gradient, are members of the MATE family. However, for NorM-VC from Vibrio cholerae, it has been shown that this MATE transporter is additionally coupled to protons. How H+ and Na+ binding are coupled mechanistically to enable drug antiport is not well understood. In this study, we use molecular dynamics simulations to illuminate the sequence of ion binding events that enable efflux. Understanding this antiport mechanism is important to support the development of novel compounds that specifically inhibit the functional cycle of NorM transporters.

  18. Vibroacoustic Modeling of Mechanically Coupled Structures: Artificial Spring Technique Applied to Light and Heavy Mediums

    Directory of Open Access Journals (Sweden)

    L. Cheng

    1996-01-01

    Full Text Available This article deals with the modeling of vibrating structures immersed in both light and heavy fluids, and possible applications to noise control problems and industrial vessels containing fluids. A theoretical approach, using artificial spring systems to characterize the mechanical coupling between substructures, is extended to include fluid loading. A structure consisting of a plate-ended cylindrical shell and its enclosed acoustic cavity is analyzed. After a brief description of the proposed technique, a number of numerical results are presented. The analysis addresses the following specific issues: the coupling between the plate and the shell; the coupling between the structure and the enclosure; the possibilities and difficulties regarding internal soundproofing through modifications of the joint connections; and the effects of fluid loading on the vibration of the structure.

  19. Pinning cluster synchronization in an array of coupled neural networks under event-based mechanism.

    Science.gov (United States)

    Li, Lulu; Ho, Daniel W C; Cao, Jinde; Lu, Jianquan

    2016-04-01

    Cluster synchronization is a typical collective behavior in coupled dynamical systems, where the synchronization occurs within one group, while there is no synchronization among different groups. In this paper, under event-based mechanism, pinning cluster synchronization in an array of coupled neural networks is studied. A new event-triggered sampled-data transmission strategy, where only local and event-triggering states are utilized to update the broadcasting state of each agent, is proposed to realize cluster synchronization of the coupled neural networks. Furthermore, a self-triggered pinning cluster synchronization algorithm is proposed, and a set of iterative procedures is given to compute the event-triggered time instants. Hence, this will reduce the computational load significantly. Finally, an example is given to demonstrate the effectiveness of the theoretical results. Crown Copyright © 2015. Published by Elsevier Ltd. All rights reserved.

  20. Modal control of mechanically coupled NEMS arrays for tunable RF filters.

    Science.gov (United States)

    Kharrat, Chady; Colinet, Eric; Duraffourg, Laurent; Hentz, Sebastien; Andreucci, Philippe; Voda, Alina

    2010-06-01

    A novel tuning strategy of nanoelectromechanical systems (NEMS)-based filters is proposed based on the modal control of mechanically coupled NEMS arrays. This is done by adjusting separately addressed distributed actuation and detection configurations proportionally to desired modal vectors. This control scheme enhances the global output signal, raising the power handling of the filter on all channels. Although the modal control of 1-D arrays exhibits narrow-band responses with adjustable resonance frequency, its application to 2-D arrays produces filters with both adjustable bandwidth and central frequency. One possible realization scheme is suggested by using electrostatically driven coupled NEMS arrays whose transduction gains are adjusted by changing the electrodes¿ bias voltages. Dispersion effects on both 1-D array and 2-D array frequency response are analytically expressed using eigenvalues perturbation theory. Based on these results, we show how to reduce their impact by appropriately choosing the coupling stiffness and the number of resonators.

  1. Opto-mechanical coupling in interfaces under static and propagative conditions and its biological implications.

    Science.gov (United States)

    Shrivastava, Shamit; Schneider, Matthias F

    2013-01-01

    Fluorescent dyes are vital for studying static and dynamic patterns and pattern formation in cell biology. Emission properties of the dyes incorporated in a biological interface are known to be sensitive to their local environment. We report that the fluorescence intensity of dye molecules embedded in lipid interfaces is indeed a thermodynamic observable of the system. Opto-mechanical coupling of lipid-dye system was measured as a function of the thermodynamic state of the interface. The corresponding state diagrams quantify the thermodynamic coupling between intensity I and lateral pressure π. We further demonstrate that the coupling is conserved upon varying the temperature T. Notably, the observed opto-mechanical coupling is not limited to equilibrium conditions, but also holds for propagating pressure pulses. The non-equilibrium data show, that fluorescence is especially sensitive to dynamic changes in state such as the LE-LC phase transition. We conclude that variations in the thermodynamic state (here π and T, in general pH, membrane potential V, etc also) of lipid membranes are capable of controlling fluorescence intensity. Therefore, interfacial thermodynamic state diagrams of I should be obtained for a proper interpretation of intensity data.

  2. Opto-mechanical coupling in interfaces under static and propagative conditions and its biological implications.

    Directory of Open Access Journals (Sweden)

    Shamit Shrivastava

    Full Text Available Fluorescent dyes are vital for studying static and dynamic patterns and pattern formation in cell biology. Emission properties of the dyes incorporated in a biological interface are known to be sensitive to their local environment. We report that the fluorescence intensity of dye molecules embedded in lipid interfaces is indeed a thermodynamic observable of the system. Opto-mechanical coupling of lipid-dye system was measured as a function of the thermodynamic state of the interface. The corresponding state diagrams quantify the thermodynamic coupling between intensity I and lateral pressure π. We further demonstrate that the coupling is conserved upon varying the temperature T. Notably, the observed opto-mechanical coupling is not limited to equilibrium conditions, but also holds for propagating pressure pulses. The non-equilibrium data show, that fluorescence is especially sensitive to dynamic changes in state such as the LE-LC phase transition. We conclude that variations in the thermodynamic state (here π and T, in general pH, membrane potential V, etc also of lipid membranes are capable of controlling fluorescence intensity. Therefore, interfacial thermodynamic state diagrams of I should be obtained for a proper interpretation of intensity data.

  3. A mechanical-optical interface for 25+ Gbps VCSEL/PD fiber coupling

    Science.gov (United States)

    Schoellner, Dirk; Lutz, Sharon; Wang, Ke; Kurtz, Dan; Kerr, Terrence; Wang, Mike

    2017-02-01

    As parallel optics data rates transition from 10 Gbps to 25 Gbps and beyond, VCSELs and photodiodes (PDs) are evolving to support the higher transmission rates. In order to maintain system performance as speeds increase and tolerances become tighter, an improved method is needed to efficiently couple VCSEL/PD array optical outputs to fiber optic networks. The mechanical-optical interface (MOI) is a monolithic component with an array of collimating lenses designed for efficient coupling between the on-board active components and a detachable fiber optic connector. This paper describes the design and implementation of a next generation MOI to match high speed VCSEL/PD requirements. Improvements to an earlier design were made to accommodate a wider variety of transceiver architectures by taking into account chip driver and wire-bond clearance requirements, while also optimizing the optical design to maximize coupling performance. Monte Carlo simulation results and the sensitivity analysis used to optimize optical performance with respect to VCSEL/PD alignment and coupling requirements are presented. Empirical testing results are shown to validate the optical model and subsequent system performance; eye-diagram results of a 25 Gbps error-free link are provided across a broad operating temperature range. Environmental and mechanical testing of the component after alignment and adhesion to the circuit substrate validates part and epoxy interaction and performance.

  4. Mechanical Coupling Error Suppression Technology for an Improved Decoupled Dual-Mass Micro-Gyroscope.

    Science.gov (United States)

    Yang, Bo; Wang, Xingjun; Deng, Yunpeng; Hu, Di

    2016-04-08

    This paper presents technology for the suppression of the mechanical coupling errors for an improved decoupled dual-mass micro-gyroscope (DDMG). The improved micro-gyroscope structure decreases the moment arm of the drive decoupled torque, which benefits the suppression of the non-ideal decoupled error. Quadrature correction electrodes are added to eliminate the residual quadrature error. The structure principle and the quadrature error suppression means of the DDMG are described in detail. ANSYS software is used to simulate the micro-gyroscope structure to verify the mechanical coupling error suppression effect. Compared with the former structure, simulation results demonstrate that the rotational displacements of the sense frame in the improved structure are substantially suppressed in the drive mode. The improved DDMG structure chip is fabricated by the deep dry silicon on glass (DDSOG) process. The feedback control circuits with quadrature control loops are designed to suppress the residual mechanical coupling error. Finally, the system performance of the DDMG prototype is tested. Compared with the former DDMG, the quadrature error in the improved dual-mass micro-gyroscope is decreased 9.66-fold, and the offset error is decreased 6.36-fold. Compared with the open loop sense, the feedback control circuits with quadrature control loop decrease the bias drift by 20.59-fold and the scale factor non-linearity by 2.81-fold in the ±400°/s range.

  5. A morphing approach to couple state-based peridynamics with classical continuum mechanics

    KAUST Repository

    Han, Fei

    2016-01-04

    A local/nonlocal coupling technique called the morphing method is developed to couple classical continuum mechanics with state-based peridynamics. State-based peridynamics, which enables the description of cracks that appear and propagate spontaneously, is applied to the key domain of a structure, where damage and fracture are considered to have non-negligible effects. In the rest of the structure, classical continuum mechanics is used to reduce computational costs and to simultaneously satisfy solution accuracy and boundary conditions. Both models are glued by the proposed morphing method in the transition region. The morphing method creates a balance between the stiffness tensors of classical continuum mechanics and the weighted coefficients of state-based peridynamics through the equivalent energy density of both models. Linearization of state-based peridynamics is derived by Taylor approximations based on vector operations. The discrete formulation of coupled models is also described. Two-dimensional numerical examples illustrate the validity and accuracy of the proposed technique. It is shown that the morphing method, originally developed for bond-based peridynamics, can be successfully extended to state-based peridynamics through the original developments presented here.

  6. Mechanical Coupling Error Suppression Technology for an Improved Decoupled Dual-Mass Micro-Gyroscope

    Directory of Open Access Journals (Sweden)

    Bo Yang

    2016-04-01

    Full Text Available This paper presents technology for the suppression of the mechanical coupling errors for an improved decoupled dual-mass micro-gyroscope (DDMG. The improved micro-gyroscope structure decreases the moment arm of the drive decoupled torque, which benefits the suppression of the non-ideal decoupled error. Quadrature correction electrodes are added to eliminate the residual quadrature error. The structure principle and the quadrature error suppression means of the DDMG are described in detail. ANSYS software is used to simulate the micro-gyroscope structure to verify the mechanical coupling error suppression effect. Compared with the former structure, simulation results demonstrate that the rotational displacements of the sense frame in the improved structure are substantially suppressed in the drive mode. The improved DDMG structure chip is fabricated by the deep dry silicon on glass (DDSOG process. The feedback control circuits with quadrature control loops are designed to suppress the residual mechanical coupling error. Finally, the system performance of the DDMG prototype is tested. Compared with the former DDMG, the quadrature error in the improved dual-mass micro-gyroscope is decreased 9.66-fold, and the offset error is decreased 6.36-fold. Compared with the open loop sense, the feedback control circuits with quadrature control loop decrease the bias drift by 20.59-fold and the scale factor non-linearity by 2.81-fold in the ±400°/s range.

  7. Computational implementation of the multi-mechanism deformation coupled fracture model for salt

    Energy Technology Data Exchange (ETDEWEB)

    Koteras, J.R.; Munson, D.E.

    1996-05-01

    The Multi-Mechanism Deformation (M-D) model for creep in rock salt has been used in three-dimensional computations for the Waste Isolation Pilot Plant (WIPP), a potential waste, repository. These computational studies are relied upon to make key predictions about long-term behavior of the repository. Recently, the M-D model was extended to include creep-induced damage. The extended model, the Multi-Mechanism Deformation Coupled Fracture (MDCF) model, is considerably more complicated than the M-D model and required a different technology from that of the M-D model for a computational implementation.

  8. Direct simulation of proton-coupled electron transfer reaction dynamics and mechanisms

    Science.gov (United States)

    Kretchmer, Joshua S.; Miller, Thomas F., III

    2014-03-01

    Proton-coupled electron transfer (PCET) reactions, in which both an electron and an associated proton undergo reactive transfer, play an important role in many chemical and biological systems. Due to the complexity of this class of reactions, a variety of different mechanisms fall under the umbrella of PCET. However, the physical driving forces that determine the preferred mechanism in a given system still remain poorly understood. Towards this end, we extend ring polymer molecular dynamics (RPMD), a path-integral quantum dynamics method, to enable the direct simulation and characterization of PCET reaction dynamics in both fully atomistic and system-bath models of organometallic catalysts. In addition to providing validation for the simulation method via extensive comparison with existing PCET rate theories, we analyze the RPMD trajectories to investigate the competition between the concerted and sequential reaction mechanisms for PCET, elucidating the large role of the solvent in controlling the preferred mechanism. We further employ RPMD to determine the kinetics and mechanistic features of concerted PCET reactions across different regimes of electronic and vibrational coupling, providing evidence for a new and distinct PCET reaction mechanism.

  9. A Lever Coupling Mechanism in Dual-Mass Micro-Gyroscopes for Improving the Shock Resistance along the Driving Direction

    Directory of Open Access Journals (Sweden)

    Yang Gao

    2017-04-01

    Full Text Available This paper presents the design and application of a lever coupling mechanism to improve the shock resistance of a dual-mass silicon micro-gyroscope with drive mode coupled along the driving direction without sacrificing the mechanical sensitivity. Firstly, the mechanical sensitivity and the shock response of the micro-gyroscope are theoretically analyzed. In the mechanical design, a novel lever coupling mechanism is proposed to change the modal order and to improve the frequency separation. The micro-gyroscope with the lever coupling mechanism optimizes the drive mode order, increasing the in-phase mode frequency to be much larger than the anti-phase one. Shock analysis results show that the micro-gyroscope structure with the designed lever coupling mechanism can notably reduce the magnitudes of the shock response and cut down the stress produced in the shock process compared with the traditional elastic coupled one. Simulations reveal that the shock resistance along the drive direction is greatly increased. Consequently, the lever coupling mechanism can change the gyroscope’s modal order and improve the frequency separation by structurally offering a higher stiffness difference ratio. The shock resistance along the driving direction is tremendously enhanced without loss of the mechanical sensitivity.

  10. A Lever Coupling Mechanism in Dual-Mass Micro-Gyroscopes for Improving the Shock Resistance along the Driving Direction

    Science.gov (United States)

    Gao, Yang; Li, Hongsheng; Huang, Libin; Sun, Hui

    2017-01-01

    This paper presents the design and application of a lever coupling mechanism to improve the shock resistance of a dual-mass silicon micro-gyroscope with drive mode coupled along the driving direction without sacrificing the mechanical sensitivity. Firstly, the mechanical sensitivity and the shock response of the micro-gyroscope are theoretically analyzed. In the mechanical design, a novel lever coupling mechanism is proposed to change the modal order and to improve the frequency separation. The micro-gyroscope with the lever coupling mechanism optimizes the drive mode order, increasing the in-phase mode frequency to be much larger than the anti-phase one. Shock analysis results show that the micro-gyroscope structure with the designed lever coupling mechanism can notably reduce the magnitudes of the shock response and cut down the stress produced in the shock process compared with the traditional elastic coupled one. Simulations reveal that the shock resistance along the drive direction is greatly increased. Consequently, the lever coupling mechanism can change the gyroscope’s modal order and improve the frequency separation by structurally offering a higher stiffness difference ratio. The shock resistance along the driving direction is tremendously enhanced without loss of the mechanical sensitivity. PMID:28468288

  11. Noise Spectrum of a Quantum Point Contact Coupled to a Nano-Mechanical Oscillator

    Science.gov (United States)

    Vaidya, Nikhilesh A.

    With the advance in nanotechnology, we are more interested in the "smaller worlds". One of the practical applications of this is to measure a very small displacement or the mass of a nano-mechanical object. To measure such properties, one needs a very sensitive detector. A quantum point contact (QPC) is one of the most sensitive detectors. In a QPC, electrons tunnel one by one through a tunnel junction (a "hole"). The tunnel junction in a QPC consists of a narrow constriction (nm-wide) between two conductors. To measure the properties of a nano-mechanical object (which acts as a harmonic oscillator), we couple it to a QPC. This coupling effects the electrons tunneling through the QPC junction. By measuring the transport properties of the tunneling electrons, we can infer the properties of the oscillator (i.e. the nano-mechanical object). However, this coupling introduces noise, which reduces the measurement precision. Thus, it is very important to understand this source of noise and to study how it effects the measurement process. We theoretically study the transport properties of electrons through a QPC junction, weakly coupled to a vibration mode of a nano-mechanical oscillator via both the position and the momentum of the oscillator. We study both the position and momentum based coupling. The transport properties that we study consist of the average flow of current through the junction, given by the one-time correlation of the electron tunneling event, and the current noise given by the two-time correlation of the average current, i.e., the variance. The first comprehensive experimental study of the noise spectrum of a detector coupled to a QPC was performed by the group of Stettenheim et al. Their observed spectral features had two pronounced peaks which depict the noise produced due to the coupling of the QPC with the oscillator and in turn provide evidence of the induced feedback loop (back-action). Benatov and Blencowe theoretically studied these spectral

  12. Experimental evidence for chemo-mechanical coupling during carbon mineralization in ultramafic rocks

    Science.gov (United States)

    Lisabeth, H. P.; Zhu, W.; Kelemen, P. B.; Ilgen, A.

    2017-09-01

    Storing carbon dioxide in the subsurface as carbonate minerals has the benefit of long-term stability and immobility. Ultramafic rock formations have been suggested as a potential reservoir for this type of storage due to the availability of cations to react with dissolved carbon dioxide and the fast reaction rates associated with minerals common in ultramafic formations; however, the rapid reactions have the potential to couple with the mechanical and hydraulic behavior of the rocks and little is known about the extent and mechanisms of this coupling. In this study, we argue that the dissolution of primary minerals and the precipitation of secondary minerals along pre-existing fractures in samples lead to reductions in both the apparent Young's modulus and shear strength of aggregates, accompanied by reduction in permeability. Hydrostatic and triaxial deformation experiments were run on dunite samples saturated with de-ionized water and carbon dioxide-rich solutions while stress, strain, permeability and pore fluid chemistry were monitored. Sample microstructures were examined after reaction and deformation using scanning electron microscopy (SEM). The results show that channelized dissolution and carbonate mineral precipitation in the samples saturated with carbon dioxide-rich solutions modify the structure of grain boundaries, leading to the observed reductions in stiffness, strength and permeability. A geochemical model was run to help interpret fluid chemical data, and we find that the apparent reaction rates in our experiments are faster than rates calculated from powder reactors, suggesting mechanically enhanced reaction rates. In conclusion, we find that chemo-mechanical coupling during carbon mineralization in dunites leads to substantial modification of mechanical and hydraulic behavior that needs to be accounted for in future modeling efforts of in situ carbon mineralization projects.

  13. A numerical model of hydro-thermo-mechanical coupling in a fractured rock mass

    Energy Technology Data Exchange (ETDEWEB)

    Bower, Kathleen Marie [Univ. of New Mexico, Albuquerque, NM (United States)

    1996-06-01

    Coupled hydro-thermo-mechanical codes with the ability to model fractured materials are used for predicting groundwater flow behavior in fractured aquifers containing thermal sources. The potential applications of such a code include the analysis of groundwater behavior within a geothermal reservoir. The capability of modeling hydro-thermo systems with a dual porosity, fracture flow model has been previously developed in the finite element code, FEHM. FEHM has been modified to include stress coupling with the dual porosity feature. FEHM has been further developed to implicitly couple the dependence of fracture hydraulic conductivity on effective stress within two dimensional, saturated aquifers containing fracture systems. The cubic law for flow between parallel plates was used to model fracture permeability. The Bartin-Bandis relationship was used to determine the fracture aperture within the cubic law. The code used a Newton Raphson iteration to implicitly solve for six unknowns at each node. Results from a model of heat flow from a reservoir to the moving fluid in a single fracture compared well with analytic results. Results of a model showing the increase in fracture flow due to a single fracture opening under fluid pressure compared well with analytic results. A hot dry rock, geothermal reservoir was modeled with realistic time steps indicating that the modified FEHM code does successfully model coupled flow problems with no convergence problems.

  14. Modeling of magnetoelastic nanostructures with a fully coupled mechanical-micromagnetic model

    Science.gov (United States)

    Liang, Cheng-Yen; Keller, Scott M.; Sepulveda, Abdon E.; Bur, Alexandre; Sun, Wei-Yang; Wetzlar, Kyle; Carman, Gregory P.

    2014-10-01

    Micromagnetic simulations of magnetoelastic nanostructures traditionally rely on either the Stoner-Wohlfarth model or the Landau-Lifshitz-Gilbert (LLG) model, assuming uniform strain (and/or assuming uniform magnetization). While the uniform strain assumption is reasonable when modeling magnetoelastic thin films, this constant strain approach becomes increasingly inaccurate for smaller in-plane nanoscale structures. This paper presents analytical work intended to significantly improve the simulation of finite structures by fully coupling the LLG model with elastodynamics, i.e., the partial differential equations are intrinsically coupled. The coupled equations developed in this manuscript, along with the Stoner-Wohlfarth model and the LLG (constant strain) model are compared to experimental data on nickel nanostructures. The nickel nanostructures are 100 × 300 × 35 nm single domain elements that are fabricated on a Si/SiO2 substrate; these nanostructures are mechanically strained when they experience an applied magnetic field, which is used to generate M vs H curves. Results reveal that this paper’s fully-coupled approach corresponds the best with the experimental data on coercive field changes. This more sophisticated modeling technique is critical for guiding the design process of future nanoscale strain-mediated multiferroic elements, such as those needed in memory systems.

  15. Mechanisms of nonequilibrium electron-phonon coupling and thermal conductance at interfaces

    Science.gov (United States)

    Giri, Ashutosh; Gaskins, John T.; Donovan, Brian F.; Szwejkowski, Chester; Warzoha, Ronald J.; Rodriguez, Mark A.; Ihlefeld, Jon; Hopkins, Patrick E.

    2015-03-01

    We study the electron and phonon thermal coupling mechanisms at interfaces between gold films with and without Ti adhesion layers on various substrates via pump-probe time-domain thermoreflectance. The coupling between the electronic and the vibrational states is increased by more than a factor of five with the inclusion of an ˜3 nm Ti adhesion layer between the Au film and the non-metal substrate. Furthermore, we show an increase in the rate of relaxation of the electron system with increasing electron and lattice temperatures induced by the laser power and attribute this to enhanced electron-electron scattering, a transport channel that becomes more pronounced with increased electron temperatures. The inclusion of the Ti layer also results in a linear dependence of the electron-phonon relaxation rate with temperature, which we attribute to the coupling of electrons at and near the Ti/substrate interface. This enhanced electron-phonon coupling due to electron-interface scattering is shown to have negligible influence on the Kapitza conductances between the Au/Ti and the substrates at longer time scales when the electrons and phonons in the metal have equilibrated. These results suggest that only during highly nonequilibrium conditions between the electrons and phonons (Te ≫ Tp) does electron-phonon scattering at an interface contribute to thermal boundary conductance.

  16. Mechanisms of nonequilibrium electron-phonon coupling and thermal conductance at interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Giri, Ashutosh; Gaskins, John T.; Donovan, Brian F.; Szwejkowski, Chester; Hopkins, Patrick E., E-mail: phopkins@virginia.edu [Department of Mechanical and Aerospace Engineering, University of Virginia, Charlottesville, Virginia 22904 (United States); Warzoha, Ronald J. [Department of Mechanical Engineering, United States Naval Academy, Annapolis, Maryland 21401 (United States); Rodriguez, Mark A.; Ihlefeld, Jon [Sandia National Laboratories, Albuquerque, New Mexico 87123 (United States)

    2015-03-14

    We study the electron and phonon thermal coupling mechanisms at interfaces between gold films with and without Ti adhesion layers on various substrates via pump-probe time-domain thermoreflectance. The coupling between the electronic and the vibrational states is increased by more than a factor of five with the inclusion of an ∼3 nm Ti adhesion layer between the Au film and the non-metal substrate. Furthermore, we show an increase in the rate of relaxation of the electron system with increasing electron and lattice temperatures induced by the laser power and attribute this to enhanced electron-electron scattering, a transport channel that becomes more pronounced with increased electron temperatures. The inclusion of the Ti layer also results in a linear dependence of the electron-phonon relaxation rate with temperature, which we attribute to the coupling of electrons at and near the Ti/substrate interface. This enhanced electron-phonon coupling due to electron-interface scattering is shown to have negligible influence on the Kapitza conductances between the Au/Ti and the substrates at longer time scales when the electrons and phonons in the metal have equilibrated. These results suggest that only during highly nonequilibrium conditions between the electrons and phonons (T{sub e} ≫ T{sub p}) does electron-phonon scattering at an interface contribute to thermal boundary conductance.

  17. Novel coupled-cavity sensing mechanism for on-chip detection of microparticles (Conference Presentation)

    Science.gov (United States)

    Gillgrass, Sara-Jayne; Thomas, Robert; Smowton, Peter M.

    2017-02-01

    Coupled-cavity lasers have attracted wide attention in the past, in particular for telecommunication applications where their wavelength tunability and ability for side mode suppression are desirable. The inherent sensitivity of these devices to changes in the optical coupling has also led to their proposed use in optical sensing systems. Small changes to the refractive index of the coupler section can lead to shifts in the resonance frequency of the laser. Here we present an alternative approach to coupled-cavity sensing that exploits changes to the imaginary part of the refractive index of the coupler. An optical loss, introduced to the cavity by the passage of micro-particles, influences the optical loss of the lasing mode and changes the threshold gain requirement of the laser. The sub-linear nature of the gain-current density characteristics of the quantum confined gain medium amplifies this effect, producing an even larger perturbation in output power. We demonstrate this sensing mechanism using a monolithic coupled-cavity particle detector with on-chip capillary fill microfluidics and an in-line photo-detector section for photo-voltage transduction. Both laser and detector are pulsed allowing for a time-resolved measurement to be taken.

  18. An Investigation on the Coupled Thermal-Mechanical-Electrical Response of Automobile Thermoelectric Materials and Devices

    Science.gov (United States)

    Chen, Gang; Mu, Yu; Zhai, Pengcheng; Li, Guodong; Zhang, Qingjie

    2013-07-01

    Thermoelectric (TE) materials, which can directly convert heat to electrical energy, possess wide application potential for power generation from waste heat. As TE devices in vehicle exhaust power generation systems work in the long term in a service environment with coupled thermal-mechanical-electrical conditions, the reliability of their mechanical strength and conversion efficiency is an important issue for their commercial application. Based on semiconductor TE devices wih multiple p- n couples and the working environment of a vehicle exhaust power generation system, the service conditions of the TE devices are simulated by using the finite-element method. The working temperature on the hot side is set according to experimental measurements, and two cooling methods, i.e., an independent and shared water tank, are adopted on the cold side. The conversion efficiency and thermal stresses of the TE devices are calculated and discussed. Numerical results are obtained, and the mechanism of the influence on the conversion efficiency and mechanical properties of the TE materials is revealed, aiming to provide theoretical guidance for optimization of the design and commercial application of vehicle TE devices.

  19. The mechanism of coupling between oxido-reduction and proton translocation in respiratory chain enzymes.

    Science.gov (United States)

    Papa, Sergio; Capitanio, Giuseppe; Papa, Francesco

    2017-06-21

    The respiratory chain of mitochondria and bacteria is made up of a set of membrane-associated enzyme complexes which catalyse sequential, stepwise transfer of reducing equivalents from substrates to oxygen and convert redox energy into a transmembrane protonmotive force (PMF) by proton translocation from a negative (N) to a positive (P) aqueous phase separated by the coupling membrane. There are three basic mechanisms by which a membrane-associated redox enzyme can generate a PMF. These are membrane anisotropic arrangement of the primary redox catalysis with: (i) vectorial electron transfer by redox metal centres from the P to the N side of the membrane; (ii) hydrogen transfer by movement of quinones across the membrane, from a reduction site at the N side to an oxidation site at the P side; (iii) a different type of mechanism based on co-operative allosteric linkage between electron transfer at the metal redox centres and transmembrane electrogenic proton translocation by apoproteins. The results of advanced experimental and theoretical analyses and in particular X-ray crystallography show that these three mechanisms contribute differently to the protonmotive activity of cytochrome c oxidase, ubiquinone-cytochrome c oxidoreductase and NADH-ubiquinone oxidoreductase of the respiratory chain. This review considers the main features, recent experimental advances and still unresolved problems in the molecular/atomic mechanism of coupling between the transfer of reducing equivalents and proton translocation in these three protonmotive redox complexes. © 2017 Cambridge Philosophical Society.

  20. A Review of Low Frequency Electromagnetic Wave Phenomena Related to Tropospheric-Ionospheric Coupling Mechanisms

    Science.gov (United States)

    Simoes, Fernando; Pfaff, Robert; Berthelier, Jean-Jacques; Klenzing, Jeffrey

    2012-01-01

    Investigation of coupling mechanisms between the troposphere and the ionosphere requires a multidisciplinary approach involving several branches of atmospheric sciences, from meteorology, atmospheric chemistry, and fulminology to aeronomy, plasma physics, and space weather. In this work, we review low frequency electromagnetic wave propagation in the Earth-ionosphere cavity from a troposphere-ionosphere coupling perspective. We discuss electromagnetic wave generation, propagation, and resonance phenomena, considering atmospheric, ionospheric and magnetospheric sources, from lightning and transient luminous events at low altitude to Alfven waves and particle precipitation related to solar and magnetospheric processes. We review in situ ionospheric processes as well as surface and space weather phenomena that drive troposphere-ionosphere dynamics. Effects of aerosols, water vapor distribution, thermodynamic parameters, and cloud charge separation and electrification processes on atmospheric electricity and electromagnetic waves are reviewed. We also briefly revisit ionospheric irregularities such as spread-F and explosive spread-F, sporadic-E, traveling ionospheric disturbances, Trimpi effect, and hiss and plasma turbulence. Regarding the role of the lower boundary of the cavity, we review transient surface phenomena, including seismic activity, earthquakes, volcanic processes and dust electrification. The role of surface and atmospheric gravity waves in ionospheric dynamics is also briefly addressed. We summarize analytical and numerical tools and techniques to model low frequency electromagnetic wave propagation and solving inverse problems and summarize in a final section a few challenging subjects that are important for a better understanding of tropospheric-ionospheric coupling mechanisms.

  1. Gamma activity coupled to alpha phase as a mechanism for top-down controlled gating.

    Directory of Open Access Journals (Sweden)

    Mathilde Bonnefond

    Full Text Available Coupling between neural oscillations in different frequency bands has been proposed to coordinate neural processing. In particular, gamma power coupled to alpha phase is proposed to reflect gating of information in the visual system but the existence of such a mechanism remains untested. Here, we recorded ongoing brain activity using magnetoencephalography in subjects who performed a modified Sternberg working memory task in which distractors were presented in the retention interval. During the anticipatory pre-distractor period, we show that the phase of alpha oscillations was coupled with the power of high (80-120Hz gamma band activity, i.e. gamma power consistently was lower at the trough than at the peak of the alpha cycle (9-12Hz. We further show that high alpha power was associated with weaker gamma power at the trough of the alpha cycle. This result is in line with alpha activity in sensory region implementing a mechanism of pulsed inhibition silencing neuronal firing every ~100 ms.

  2. Conservation Laws for Coupled Hydro-mechanical Processes in Unsaturated Porous Media: Theory and Implementation

    Energy Technology Data Exchange (ETDEWEB)

    Borja, R I; White, J A

    2010-02-19

    We develop conservation laws for coupled hydro-mechanical processes in unsaturated porous media using three-phase continuum mixture theory. From the first law of thermodynamics, we identify energy-conjugate variables for constitutive modeling at macroscopic scale. Energy conjugate expressions identified relate a certain measure of effective stress to the deformation of the solid matrix, the degree of saturation to the matrix suction, the pressure in each constituent phase to the corresponding intrinsic volume change of this phase, and the seepage forces to the corresponding pressure gradients. We then develop strong and weak forms of boundary-value problems relevant for 3D finite element modeling of coupled hydro-mechanical processes in unsaturated porous media. The paper highlights a 3D numerical example illustrating the advances in the solution of large-scale coupled finite element systems, as well as the challenges in developing more predictive tools satisfying the basic conservation laws and the observed constitutive responses for unsaturated porous materials.

  3. Prediction of high-frequency vibration transmission across coupled, periodic ribbed plates by incorporating tunneling mechanisms.

    Science.gov (United States)

    Yin, Jianfei; Hopkins, Carl

    2013-04-01

    Prediction of structure-borne sound transmission on built-up structures at audio frequencies is well-suited to Statistical Energy Analysis (SEA) although the inclusion of periodic ribbed plates presents challenges. This paper considers an approach using Advanced SEA (ASEA) that can incorporate tunneling mechanisms within a statistical approach. The coupled plates used for the investigation form an L-junction comprising a periodic ribbed plate with symmetric ribs and an isotropic homogeneous plate. Experimental SEA (ESEA) is carried out with input data from Finite Element Methods (FEM). This indicates that indirect coupling is significant at high frequencies where bays on the periodic ribbed plate can be treated as individual subsystems. SEA using coupling loss factors from wave theory leads to significant underestimates in the energy of the bays when the isotropic homogeneous plate is excited. This is due to the absence of tunneling mechanisms in the SEA model. In contrast, ASEA shows close agreement with FEM and laboratory measurements. The errors incurred with SEA rapidly increase as the bays become more distant from the source subsystem. ASEA provides significantly more accurate predictions by accounting for the spatial filtering that leads to non-diffuse vibration fields on these more distant bays.

  4. The nonlinear chemo-mechanic coupled dynamics of the F 1 -ATPase molecular motor.

    Science.gov (United States)

    Xu, Lizhong; Liu, Fang

    2012-03-01

    The ATP synthase consists of two opposing rotary motors, F0 and F1, coupled to each other. When the F1 motor is not coupled to the F0 motor, it can work in the direction hydrolyzing ATP, as a nanomotor called F1-ATPase. It has been reported that the stiffness of the protein varies nonlinearly with increasing load. The nonlinearity has an important effect on the rotating rate of the F1-ATPase. Here, considering the nonlinearity of the γ shaft stiffness for the F1-ATPase, a nonlinear chemo-mechanical coupled dynamic model of F1 motor is proposed. Nonlinear vibration frequencies of the γ shaft and their changes along with the system parameters are investigated. The nonlinear stochastic response of the elastic γ shaft to thermal excitation is analyzed. The results show that the stiffness nonlinearity of the γ shaft causes an increase of the vibration frequency for the F1 motor, which increases the motor's rotation rate. When the concentration of ATP is relatively high and the load torque is small, the effects of the stiffness nonlinearity on the rotating rates of the F1 motor are obvious and should be considered. These results are useful for improving calculation of the rotating rate for the F1 motor and provide insight about the stochastic wave mechanics of F1-ATPase.

  5. Proton-coupled electron transfer dynamics in the catalytic mechanism of a [NiFe]-hydrogenase.

    Science.gov (United States)

    Greene, Brandon L; Wu, Chang-Hao; McTernan, Patrick M; Adams, Michael W W; Dyer, R Brian

    2015-04-08

    The movement of protons and electrons is common to the synthesis of all chemical fuels such as H2. Hydrogenases, which catalyze the reversible reduction of protons, necessitate transport and reactivity between protons and electrons, but a detailed mechanism has thus far been elusive. Here, we use a phototriggered chemical potential jump method to rapidly initiate the proton reduction activity of a [NiFe] hydrogenase. Coupling the photochemical initiation approach to nanosecond transient infrared and visible absorbance spectroscopy afforded direct observation of interfacial electron transfer and active site chemistry. Tuning of intramolecular proton transport by pH and isotopic substitution revealed distinct concerted and stepwise proton-coupled electron transfer mechanisms in catalysis. The observed heterogeneity in the two sequential proton-associated reduction processes suggests a highly engineered protein environment modulating catalysis and implicates three new reaction intermediates; Nia-I, Nia-D, and Nia-SR(-). The results establish an elementary mechanistic understanding of catalysis in a [NiFe] hydrogenase with implications in enzymatic proton-coupled electron transfer and biomimetic catalyst design.

  6. Coupled Thermo-Mechanical and Photo-Chemical Degradation Mechanisms that determine the Reliability and Operational Lifetimes for CPV Technologies

    Energy Technology Data Exchange (ETDEWEB)

    Dauskardt, Reinhold H. [Stanford Univ., CA (United States)

    2017-04-30

    This project sought to identify and characterize the coupled intrinsic photo-chemo-mechanical degradation mechanisms that determine the reliability and operational lifetimes for CPV technologies. Over a three year period, we have completed a highly successful program which has developed quantitative metrologies and detailed physics-based degradation models, providing new insight into the fundamental reliability physics necessary for improving materials, creating accelerated testing protocols, and producing more accurate lifetime predictions. The tasks for the program were separated into two focus areas shown in the figure below. Focus Area 1, led by Reinhold Dauskardt and Warren Cai with a primary collaboration with David Miller of NREL, studied the degradation mechanisms present in encapsulant materials. Focus Area 2, led by Reinhold Dauskardt and Ryan Brock with a primary collaboration with James Ermer and Peter Hebert of Spectrolab, studied stress development and degradation within internal CPV device interfaces. Each focus area was productive, leading to several publications, including findings on the degradation of silicone encapsulant under terrestrial UV, a model for photodegradation of silicone encapsulant adhesion, quantification and process tuning of antireflective layers on CPV, and discovery of a thermal cycling degradation mechanism present in metal gridline structures.

  7. Modeling coupled Thermo-Hydro-Mechanical processes including plastic deformation in geological porous media

    Science.gov (United States)

    Kelkar, S.; Karra, S.; Pawar, R. J.; Zyvoloski, G.

    2012-12-01

    There has been an increasing interest in the recent years in developing computational tools for analyzing coupled thermal, hydrological and mechanical (THM) processes that occur in geological porous media. This is mainly due to their importance in applications including carbon sequestration, enhanced geothermal systems, oil and gas production from unconventional sources, degradation of Arctic permafrost, and nuclear waste isolation. Large changes in pressures, temperatures and saturation can result due to injection/withdrawal of fluids or emplaced heat sources. These can potentially lead to large changes in the fluid flow and mechanical behavior of the formation, including shear and tensile failure on pre-existing or induced fractures and the associated permeability changes. Due to this, plastic deformation and large changes in material properties such as permeability and porosity can be expected to play an important role in these processes. We describe a general purpose computational code FEHM that has been developed for the purpose of modeling coupled THM processes during multi-phase fluid flow and transport in fractured porous media. The code uses a continuum mechanics approach, based on control volume - finite element method. It is designed to address spatial scales on the order of tens of centimeters to tens of kilometers. While large deformations are important in many situations, we have adapted the small strain formulation as useful insight can be obtained in many problems of practical interest with this approach while remaining computationally manageable. Nonlinearities in the equations and the material properties are handled using a full Jacobian Newton-Raphson technique. Stress-strain relationships are assumed to follow linear elastic/plastic behavior. The code incorporates several plasticity models such as von Mises, Drucker-Prager, and also a large suite of models for coupling flow and mechanical deformation via permeability and stresses

  8. The effects of corn zein protein coupling agent on mechanical properties of flax fiber reinforced composites

    Science.gov (United States)

    Whitacre, Ryan John

    In the field of renewable materials, natural fiber composites demonstrate the capacity to be a viable structural material. When normalized by density, flax fiber mechanical properties are competitive with E-glass fibers. However, the hydrophilic nature of flax fibers reduces the interfacial bond strength with polymer thermosets, limiting composite mechanical properties. Corn zein protein was selected as a natural bio-based coupling agent because of its combination of hydrophobic and hydrophilic properties. Zein was deposited on the surface of flax, which was then processed into unidirectional composite. The mechanical properties of zein treated samples where measured and compared against commonly utilized synthetic treatments sodium hydroxide and silane which incorporate harsh chemicals. Fourier transform infrared spectroscopy, chemical analysis, and scanning electron microscopy were also used to determine analyze zein treatments. Results demonstrate the environmentally friendly zein treatment successfully increased tensile strength 8%, flexural strength 17%, and shear strength 30% compared to untreated samples.

  9. Mechanical-magnetic-electric coupled behaviors for stress-driven Terfenol-D energy harvester

    Directory of Open Access Journals (Sweden)

    Shuying Cao

    2017-05-01

    Full Text Available The stress-driven Terfernol-D energy harvester exhibits the nonlinear mechanical-magnetic-electric coupled (MMEC behaviors and the eddy current effects. To analyze and design the device, it is necessary to establish an accurate model of the device. Based on the effective magnetic field expression, the constitutive equations with eddy currents and variable coefficients, and the dynamic equations, a nonlinear dynamic MMEC model for the device is founded. Comparisons between the measured and calculated results show that the model can describe the nonlinear coupled curves of magnetization versus stress and strain versus stress under different bias fields, and can provide the reasonable data trends of piezomagnetic coefficients, Young’s modulus and relative permeability for Terfenol-D. Moreover, the calculated power results show that the model can determine the optimal bias conditions, optimal resistance, suitable proof mass, suitable slices for the maximum energy extraction of the device under broad stress amplitude and broad frequency.

  10. submitter An experimental evaluation of the fully coupled hysteretic electro-mechanical behaviour of piezoelectric actuators

    CERN Document Server

    Butcher, Mark; Giustiniani, Alessandro; Masi, Alessandro

    2016-01-01

    Piezoelectrics are the most commonly used of the multifunctional smart materials in industrial applications, because of their relatively low cost and ease of use in electric and electronic oriented applications. Nevertheless, while datasheets usually give just small signal quasi-static parameters, their full potential can only be exploited only if a full characterization is available because the maximum stroke or the higher piezo coupling coefficients are available at different electro-mechanical biases, where often small signal analysis is not valid. In this paper a method to get the quasi-static fully coupled characterization is presented. The method is tested on a commercial piezo actuator but can be extended to similar devices.

  11. Coupling Mechanism and Decoupled Suspension Control Model of a Half Car

    Directory of Open Access Journals (Sweden)

    Hailong Zhang

    2016-01-01

    Full Text Available A structure decoupling control strategy of half-car suspension is proposed to fully decouple the system into independent front and rear quarter-car suspensions in this paper. The coupling mechanism of half-car suspension is firstly revealed and formulated with coupled damping force (CDF in a linear function. Moreover, a novel dual dampers-based controllable quarter-car suspension structure is proposed to realize the independent control of pitch and vertical motions of the half car, in which a newly added controllable damper is suggested to be installed between the lower control arm and connection rod in conventional quarter-car suspension structure. The suggested damper constantly regulates the half-car pitch motion posture in a smooth and steady operation condition meantime achieving the expected completely structure decoupled control of the half-car suspension, by compensating the evolved CDF.

  12. Piezoelectric stepper motor with direct coupling mechanism to achieve high efficiency and precise control of motion.

    Science.gov (United States)

    Glazounov, A E; Wang, S; Zhang, Q M; Kim, C

    2000-01-01

    The paper describes a piezoelectric motor that combines the merits of piezoelectric materials, such as high power density generated at electromechanical resonance, and a precise control of displacement. In the motor, a standing shear wave is excited at the resonance in the piezoelectric tube, and it produces high-frequency torsional vibrations of the stator. The vibrations are converted into unidirectional rotation of a rotor by using a direct coupling mechanism between the stator and the rotor in which a clutch drives the rotor via locking it. The direct coupling makes it possible to transmit the whole power generated in the piezoelectric tube to the rotor, and thus achieve the high efficiency of the motor. It also allows combining two regimes of operation: continuous rotation and a stepwise motion within a 360 degrees interval with a high resolution of angular displacement.

  13. Fibrils connect microtubule tips with kinetochores: a mechanism to couple tubulin dynamics to chromosome motion.

    Science.gov (United States)

    McIntosh, J Richard; Grishchuk, Ekaterina L; Morphew, Mary K; Efremov, Artem K; Zhudenkov, Kirill; Volkov, Vladimir A; Cheeseman, Iain M; Desai, Arshad; Mastronarde, David N; Ataullakhanov, Fazly I

    2008-10-17

    Kinetochores of mitotic chromosomes are coupled to spindle microtubules in ways that allow the energy from tubulin dynamics to drive chromosome motion. Most kinetochore-associated microtubule ends display curving "protofilaments," strands of tubulin dimers that bend away from the microtubule axis. Both a kinetochore "plate" and an encircling, ring-shaped protein complex have been proposed to link protofilament bending to poleward chromosome motion. Here we show by electron tomography that slender fibrils connect curved protofilaments directly to the inner kinetochore. Fibril-protofilament associations correlate with a local straightening of the flared protofilaments. Theoretical analysis reveals that protofilament-fibril connections would be efficient couplers for chromosome motion, and experimental work on two very different kinetochore components suggests that filamentous proteins can couple shortening microtubules to cargo movements. These analyses define a ring-independent mechanism for harnessing microtubule dynamics directly to chromosome movement.

  14. Mechanotransduction in mechanically coupled pulsating cells: transition to collective constriction and mesoderm invagination simulation

    Science.gov (United States)

    Driquez, Benjamin; Bouclet, Adrien; Farge, Emmanuel

    2011-12-01

    Embryonic differentiation and morphogenesis require the coordination of the cascades of gene product expression with the morphogenetic sequence of development. The influence of mechanical deformations driven by morphogenetic movements on biochemical activities was recently revealed by the existence of mechanotransduction processes in development, involving both gene transcription and protein behaviour. In the early Drosophila embryo, apical stabilization of Myosin-II leading to mesoderm invagination at the onset of gastrulation was proposed to be triggered in response to the activation of the Fog mechanotransduction pathway by the Snail-dependent active mechanical oscillations of cell apex sizes. Here we simulate the mesoderm as mechanically coupled cells, with pulsatile forces of constriction at the cell level mimicking Snail-dependent active fluctuations of apexes. We define a critical apex diameter triggering active constriction that mimics the activation of the Fog mechanotransduction pathway leading to cell constriction. We find that collective movements trigger the dynamical transition to constriction predicting the experimental dynamics of mesoderm cell apex size decrease with a modulus of contractility four times higher than the passive modulus of elastic deformation of the cells. The contraction wave is activated in a pulsation frequency-dependent process, and propagates at multicellular scales through local cell-cell mechanical interactions. By reproducing the pattern of Snail and Fog gene product protein expression in a simulation of ventral cells, the model phenocopies the pattern of Myo-II apical stabilization, and the dynamic pattern of constriction that initiates along a central sub-domain of the mesoderm. We propose that multicellular mechanical collective effects couple with mechanotransduction biochemical mechanisms to trigger the transition of collective coordinated constriction, through a mechano-genetic process ensuring efficient and regular

  15. Antenna coupling--a novel mechanism of radiofrequency electrosurgery complication: practical implications.

    Science.gov (United States)

    Robinson, Thomas N; Barnes, Kelli S; Govekar, Henry R; Stiegmann, Greg V; Dunn, Christina L; McGreevy, Francis T

    2012-08-01

    (1) To determine if antenna coupling occurs in common operating room scenarios. (2) To define modifiable clinical variables that reduce the magnitude of antenna coupling. Mechanisms of electrosurgical burns where monitoring devices contact the surgical patient are unclear. Antenna coupling occurs when the "bovie" active electrode (electrically active transmitting antenna) emits energy, which is captured by a nonelectrically active wire (electrically inactive receiving antenna) in close proximity without direct contact. Monopolar radiofrequency energy was delivered to a laparoscopic instrument (electrically active transmitting antenna), whereas other nonelectrically active wires (electrically inactive receiving antenna) including electrocardiogram (EKG) lead, nonactive "bovie" pencil, and nerve electrode monitor were placed in proximity. Temperature changes of tissue placed adjacent to the electrically inactive receiving antennae were measured. Nonelectrically active wires (receiving antenna) increase tissue temperature when lying parallel to the active electrode cord: EKG pad 2.4°C ± 1.2°C (P = 0.002), "bovie" pencil tip 90°C ± 9°C (P generated by antenna coupling included the following: increasing angulation between transmitting and receiving antennae (parallel = 90°C ± 9°C; 45° angle = 53°C ± 10°C; perpendicular = 35°C ± 11°C; P generator power setting (15 W = 59°C ± 11°C; 30 W = 90°C ± 9°C; 45 W = 98°C ± 8°C; P Simple, practical measures by the surgeon, such as orienting the receiving antenna at a greater angle and with greater separation to the active electrode cord, or lowering the generator power setting reduce antenna coupling.

  16. Flexible parallel implicit modelling of coupled thermal-hydraulic-mechanical processes in fractured rocks

    Science.gov (United States)

    Cacace, Mauro; Jacquey, Antoine B.

    2017-09-01

    Theory and numerical implementation describing groundwater flow and the transport of heat and solute mass in fully saturated fractured rocks with elasto-plastic mechanical feedbacks are developed. In our formulation, fractures are considered as being of lower dimension than the hosting deformable porous rock and we consider their hydraulic and mechanical apertures as scaling parameters to ensure continuous exchange of fluid mass and energy within the fracture-solid matrix system. The coupled system of equations is implemented in a new simulator code that makes use of a Galerkin finite-element technique. The code builds on a flexible, object-oriented numerical framework (MOOSE, Multiphysics Object Oriented Simulation Environment) which provides an extensive scalable parallel and implicit coupling to solve for the multiphysics problem. The governing equations of groundwater flow, heat and mass transport, and rock deformation are solved in a weak sense (either by classical Newton-Raphson or by free Jacobian inexact Newton-Krylow schemes) on an underlying unstructured mesh. Nonlinear feedbacks among the active processes are enforced by considering evolving fluid and rock properties depending on the thermo-hydro-mechanical state of the system and the local structure, i.e. degree of connectivity, of the fracture system. A suite of applications is presented to illustrate the flexibility and capability of the new simulator to address problems of increasing complexity and occurring at different spatial (from centimetres to tens of kilometres) and temporal scales (from minutes to hundreds of years).

  17. The Dynamic Analysis of Hydropower House and Unit System in Coupled Hydraulic-mechanical-electric Factors

    Science.gov (United States)

    MA, Z. Y.; Wu, Q. Q.

    2016-11-01

    A hydraulic-mechanical-electric and structures coupled model of hydropower station system including subsystem models of the penstock, hydro-turbine model, speed governor, synchronous generator as well as grid, rotor-bearing system and powerhouse structure is established. This model is used to simulate the small fluctuation transient process of 10% load-up in the part load condition for hydropower station. Mechanical eccentric force, unbalanced magnetic pull and vortex pressure fluctuation at inlet of draft tube are considered in the numerical calculation. The interaction between hydraulic-mechanical-electric coupled factors and structural vibration properties during the small fluctuation transient process is studied. The results indicate that the speed regulation for turbine has very litter impact on the transient process of generator. In the process of small fluctuation with loading method in this paper, structure of powerhouse is greatly influenced by vortex pressure pulse in the draft tube, and the vibration of unit is excited by loads which caused by itself rotating.

  18. All-optical non-mechanical fiber-coupled sensor for liquid- and airborne sound detection.

    Science.gov (United States)

    Rohringer, Wolfgang; Preißer, Stefan; Fischer, Balthasar

    2017-04-01

    Most fiber-optic devices for pressure, strain or temperature measurements are based on measuring the mechanical deformation of the optical fiber by various techniques. While excellently suited for detecting strain, pressure or structure-borne sound, their sensitivity to liquid- and airborne sound is so far not comparable with conventional capacitive microphones or piezoelectric hydrophones. Here, we present an all-optical acoustic sensor which relies on the detection of pressure-induced changes of the optical refractive index inside a rigid, millimeter-sized, fiber-coupled Fabry-Pérot interferometer (FPI). No mechanically movable or deformable parts take part in the signal transduction chain. Therefore, due to the absence of mechanical resonances, this sensing principle allows for high sensitivity as well as a flat frequency response over an extraordinary measurement bandwidth. As a fiber-coupled device, it can be integrated easily into already available distributed fiber-optic networks for geophysical sensing. We present characterization measurements demonstrating the sensitivity, frequency response and directivity of the device for sound and ultrasound detection in air and water. We show that low-frequency temperature and pressure drifts can be recorded in addition to acoustic sensing. Finally, selected application tests of the laser-based hydrophone and microphone implementation are presented.

  19. How LeuT shapes our understanding of the mechanisms of sodium-coupled neurotransmitter transporters.

    Science.gov (United States)

    Penmatsa, Aravind; Gouaux, Eric

    2014-03-01

    Neurotransmitter transporters are ion-coupled symporters that drive the uptake of neurotransmitters from neural synapses. In the past decade, the structure of a bacterial amino acid transporter, leucine transporter (LeuT), has given valuable insights into the understanding of architecture and mechanism of mammalian neurotransmitter transporters. Different conformations of LeuT, including a substrate-free state, inward-open state, and competitive and non-competitive inhibitor-bound states, have revealed a mechanistic framework for the transport and transport inhibition of neurotransmitters. The current review integrates our understanding of the mechanistic and pharmacological properties of eukaryotic neurotransmitter transporters obtained through structural snapshots of LeuT.

  20. Media as the mechanism behind structural coupling and the evolution of the mind

    DEFF Research Database (Denmark)

    Tække, Jesper

    of the becoming of the psychic self. After this becoming other media of communication, as mechanisms behind the structural coupling, through the history of evolution has made a continuous increase of complexity, on both sides of the distinction between the psychic and the social, possible. This would be too much...... to elaborate for this paper, why it in its second part focuses on the psychic system. It tries to elaborate how, not only language, but also later media, through the history of evolution, generate the contemporary self. In doing that the paper describes five media revolutions (speech, writing, printing...

  1. A novel mechanism involved in the coupling of mitochondrial biogenesis to oxidative phosphorylation

    Directory of Open Access Journals (Sweden)

    Jelena Ostojić

    2014-01-01

    Full Text Available Mitochondria are essential organelles that are central to a multitude of cellular processes, including oxidative phosphorylation (OXPHOS, which produces most of the ATP in animal cells. Thus it is important to understand not only the mechanisms and biogenesis of this energy production machinery but also how it is regulated in both physiological and pathological contexts. A recent study by Ostojić et al. [Cell Metabolism (2013 18, 567-577] has uncovered a regulatory loop by which the biogenesis of a major enzyme of the OXPHOS pathway, the respiratory complex III, is coupled to the energy producing activity of the mitochondria.

  2. A New Molecular Mechanism To Engineer Protean Agonism at a G Protein-Coupled Receptor.

    Science.gov (United States)

    De Min, Anna; Matera, Carlo; Bock, Andreas; Holze, Janine; Kloeckner, Jessica; Muth, Mathias; Traenkle, Christian; De Amici, Marco; Kenakin, Terry; Holzgrabe, Ulrike; Dallanoce, Clelia; Kostenis, Evi; Mohr, Klaus; Schrage, Ramona

    2017-04-01

    Protean agonists are of great pharmacological interest as their behavior may change in magnitude and direction depending on the constitutive activity of a receptor. Yet, this intriguing phenomenon has been poorly described and understood, due to the lack of stable experimental systems and design strategies. In this study, we overcome both limitations: First, we demonstrate that modulation of the ionic strength in a defined experimental set-up allows for analysis of G protein-coupled receptor activation in the absence and presence of a specific amount of spontaneous receptor activity using the muscarinic M2 acetylcholine receptor as a model. Second, we employ this assay system to show that a dualsteric design principle, that is, molecular probes, carrying two pharmacophores to simultaneously adopt orthosteric and allosteric topography within a G protein-coupled receptor, may represent a novel approach to achieve protean agonism. We pinpoint three molecular requirements within dualsteric compounds that elicit protean agonism at the muscarinic M2 acetylcholine receptor. Using radioligand-binding and functional assays, we posit that dynamic ligand binding may be the mechanism underlying protean agonism of dualsteric ligands. Our findings provide both new mechanistic insights into the still enigmatic phenomenon of protean agonism and a rationale for the design of such compounds for a G protein-coupled receptor. Copyright © 2017 by The American Society for Pharmacology and Experimental Therapeutics.

  3. Coupled binding mechanism of three sodium ions and aspartate in the glutamate transporter homologue GltTk

    NARCIS (Netherlands)

    Guskov, Albert; Jensen, Sonja; Faustino, Ignacio; Marrink, Siewert J.; Slotboom, Dirk Jan

    2016-01-01

    Glutamate transporters catalyse the thermodynamically unfavourable transport of anionic amino acids across the cell membrane by coupling it to the downhill transport of cations. This coupling mechanism is still poorly understood, in part because the available crystal structures of these transporters

  4. Simultaneously Coupled Mechanical-Electrochemical-Thermal Simulation of Lithium-Ion Cells: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Chao; Santhanagopalan, Shriram; Sprague, Michael A.; Pesaran, Ahmad A.

    2016-08-01

    Understanding the combined electrochemical-thermal and mechanical response of a system has a variety of applications, for example, structural failure from electrochemical fatigue and the potential induced changes of material properties. For lithium-ion batteries, there is an added concern over the safety of the system in the event of mechanical failure of the cell components. In this work, we present a generic multi-scale simultaneously coupled mechanical-electrochemical-thermal model to examine the interaction between mechanical failure and electrochemical-thermal responses. We treat the battery cell as a homogeneous material while locally we explicitly solve for the mechanical response of individual components using a homogenization model and the electrochemical-thermal responses using an electrochemical model for the battery. A benchmark problem is established to demonstrate the proposed modeling framework. The model shows the capability to capture the gradual evolution of cell electrochemical-thermal responses, and predicts the variation of those responses under different short-circuit conditions.

  5. A coupled model between hydrogen diffusion and mechanical behavior of superelastic NiTi alloys

    Science.gov (United States)

    Elkhal Letaief, W.; Hassine, T.; Gamaoun, F.

    2017-07-01

    The undesirable effects of hydrogen show significant alterations to the thermomechanical behavior of superelastic NiTi shape memory alloys. Through experimental results, the presence of hydrogen induces a delay of forward transformation. Added to that, hydrogen-induced expansion is clearly noticed. We also remark a loss of superelasticity. These effects occur according to the hydrogen absorption by the NiTi alloy. The aim of this paper is to develop a coupled diffusion-mechanical model of shape memory alloys, which regards the aforesaid effects of hydrogen on the thermomechanical behavior and the transformation mechanism of NiTi alloys. The model is derived from the relationship between the chemical potential of hydrogen and the thermodynamics laws. Furthermore, we introduce a special transformation hardening function that predicts stress-strain behavior well during the transformation plateau. The model is implemented in ABAQUS finite element analysis software through the UMAT and UMATHT subroutines. The simulation results present good concordance with the experiments.

  6. Dynamic Modeling and Control of Electromechanical Coupling for Mechanical Elastic Energy Storage System

    Directory of Open Access Journals (Sweden)

    Yang Yu

    2013-01-01

    Full Text Available The structural scheme of mechanical elastic energy storage (MEES system served by permanent magnet synchronous motor (PMSM and bidirectional converters is designed. The aim of the research is to model and control the complex electromechanical system. The mechanical device of the complex system is considered as a node in generalized coordinate system, the terse nonlinear dynamic model of electromechanical coupling for the electromechanical system is constructed through Lagrange-Maxwell energy method, and the detailed deduction of the mathematical model is presented in the paper. The theory of direct feedback linearization (DFL is applied to decouple the nonlinear dynamic model and convert the developed model from nonlinear to linear. The optimal control theory is utilized to accomplish speed tracking control for the linearized system. The simulation results in three different cases show that the proposed nonlinear dynamic model of MEES system is correct; the designed algorithm has a better control performance in contrast with the conventional PI control.

  7. Coupling characteristics and control of dual mechanical port machine with spoke type permanent magnet arrangement

    Science.gov (United States)

    Zhuang, Xingming; Song, Qiang; Wen, Xuhui; Zhao, Feng; Fan, Tao

    2014-11-01

    Dual mechanical port machine(DMPM), as a novel electromechanical energy conversion device, has attracted widespread attention. DMPM with spoke type permanent magnet arrangements(STPM-DMPM), which is one of several types of DMPM, has been of interest recently. The unique coupling characteristics of STPM-DMPM are beneficial to improving system performance, but these same characteristics increase the difficulties of control. Now there has been little research about the control of STPM-DMPM, and this has hindered its practical application. Based on a mathematical model of STPM-DMPM, the coupling characteristics and the merits and demerits of such devices are analyzed as applied to a hybrid system. The control strategies for improving the disadvantages and for utilizing the advantage of coupling are researched. In order to weaken the interaction effect of torque outputs in the inner motor and the outer motor that results from coupling in STPM-DMPM, a decoupling control method based on equivalent current control is proposed, and independent torque control for the inner motor and outer motor is achieved. In order to solve address the problem of adequately utilization of coupling, minimizing the overall copper loss of the inner motor and the outer motor of STPM-DMPM is taken as the optimization objective for optimal control, and the purpose of utilizing the coupling adequately and reasonably is achieved. The verification tests of the proposed decoupling control and optimal control strategies are carried out on a prototype STPM-DMPM, and the experimental results show that the interaction effect of torque outputs in the inner motor and the outer motor can be markedly weakened through use of the control method. The overall copper loss of the inner motor and the outer motor can be markedly reduced through use of the optimal control method, while the power output remains unchanged. A breakthrough in the control problem of STPM-DMPM is accomplished by combining the control

  8. Enhanced Electron-Phonon Coupling at Metal Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Plummer, Ward E.

    2010-08-04

    The Born-Oppenheimer approximation (BOA) decouples electronic from nuclear motion, providing a focal point for most quantum mechanics textbooks. However, a multitude of important chemical, physical and biological phenomena are driven by violations of this approximation. Vibronic interactions are a necessary ingredient in any process that makes or breaks a covalent bond, for example, conventional catalysis or enzymatically delivered biological reactions. Metastable phenomena associated with defects and dopants in semiconductors, oxides, and glasses entail violation of the BOA. Charge exchange in inorganic polymers, organic slats and biological systems involves charge- induced distortions of the local structure. A classic example is conventional superconductivity, which is driven by the electron-lattice interaction. High-resolution angle-resolved photoemission experiments are yielding new insight into the microscopic origin of electron-phonon coupling (EPC) in anisotropic two-dimensional systems. Our recent surface phonon measurement on the surface of a high-Tc material clearly indicates an important momentum dependent EPC in these materials. In the last few years we have shifted our research focus from solely looking at electron phonon coupling to examining the structure/functionality relationship at the surface of complex transition metal compounds. The investigation on electron phonon coupling has allowed us to move to systems where there is coupling between the lattice, the electrons and the spin.

  9. Modelling studies of possible coupling mechanisms between the upper and middle atmosphere

    Science.gov (United States)

    Dobbin, Alison Louise

    In recent years, the evidence for a correlation between lower atmospheric behaviour and changes in solar activity has increased. This correlation is thought to be associated with complex coupling mechanisms that link the upper and lower regions of the atmosphere. Dynamical processes are believed to play an important role via the influence of large- and small-scale waves that can lead to the transport of energy, momentum and chemical constituents. Compositional and energetic changes that occur as a direct result of changes in solar energy flux are also thought to contribute to the coupling of atmospheric regions. The production and transport of odd nitrogen species is thought to be particularly important, especially following periods of enhanced geomagnetic activity. The UCL Coupled Middle Atmosphere - Thermosphere (CMAT) general circulation model was developed in order to provide a tool to investigate two-way coupling between the Earth's lower and upper atmosphere. This model has been updated to include high-resolution empirical solar flux data and current photoabsorption and ionisation cross sections. Improvements have been made to the chemical scheme, and a new spectral gravity wave parameterisation has been implemented Factors influencing production and loss of odd nitrogen species in the lower thermosphere have been investigated. The representation of nitric oxide in the CMAT model is presented and compared with empirical data. Studies have been carried out to investigate the global production, transport and impact of nitric oxide in the MLT (mesosphere lower thermosphere) region during and following periods of enhanced solar and geomagnetic activity, including a simulation of the 2003 'Halloween super storm'. The effect of the new gravity wave parameterisation on the zonal and meridional wind structure is also investigated along with its effect on the equatorial local diurnal maximum of atomic oxygen and associated OS) 557.7nm green line volume emission rates.

  10. Simultaneous cooling of coupled mechanical oscillators using whispering gallery mode resonances.

    Science.gov (United States)

    Li, Ying Lia; Millen, James; Barker, P F

    2016-01-25

    We demonstrate simultaneous center-of-mass cooling of two coupled oscillators, consisting of a microsphere-cantilever and a tapered optical fiber. Excitation of a whispering gallery mode (WGM) of the microsphere, via the evanescent field of the taper, provides a transduction signal that continuously monitors the relative motion between these two microgram objects with a sensitivity of 3 pm. The cavity enhanced optical dipole force is used to provide feedback damping on the motion of the micron-diameter taper, whereas a piezo stack is used to damp the motion of the much larger (up to 180 μm in diameter), heavier (up to 1.5 × 10(-7) kg) and stiffer microsphere-cantilever. In each feedback scheme multiple mechanical modes of each oscillator can be cooled, and mode temperatures below 10 K are reached for the dominant mode, consistent with limits determined by the measurement noise of our system. This represents stabilization on the picometer level and is the first demonstration of using WGM resonances to cool the mechanical modes of both the WGM resonator and its coupling waveguide.

  11. Mobility power flow analysis of coupled plate structure subjected to mechanical and acoustic excitation

    Science.gov (United States)

    Cuschieri, J. M.

    1992-01-01

    The mobility power flow approach that was previously applied in the derivation of expressions for the vibrational power flow between coupled plate substructures forming an L configuration and subjected to mechanical loading is generalized. Using the generalized expressions, both point and distributed mechanical loads on one or both of the plates can be considered. The generalized approach is extended to deal with acoustic excitation of one of the plate substructures. In this case, the forces (acoustic pressures) acting on the structure are dependent on the response of the structure because of the scattered pressure component. The interaction between the plate structure and the acoustic fluid leads to the derivation of a corrected mode shape for the plates' normal surface velocity and also for the structure mobility functions. The determination of the scattered pressure components in the expressions for the power flow represents an additional component in the power flow balance for the source plate and the receiver plate. This component represents the radiated acoustical power from the plate structure. For a number of coupled plate substrates, the acoustic pressure generated by one substructure will interact with the motion of another substructure. That is, in the case of the L-shaped plate, acoustic interaction exists between the two plate substructures due to the generation of the acoustic waves by each of the substructures. An approach to deal with this phenomena is described.

  12. Finite Element Analysis of Mechanical Characteristics of Dropped Eggs Based on Fluid-Solid Coupling Theory

    Directory of Open Access Journals (Sweden)

    Song Haiyan

    2017-01-01

    Full Text Available It is important to study the properties and mechanics of egg drop impacts in order to reduce egg loss during processing and logistics and to provide a basis for the protective packaging of egg products. In this paper, we present the results of our study of the effects of the structural parameters on the mechanical properties of an egg using a finite element model of the egg. Based on Fluid-Solid coupling theory, a finite element model of an egg was constructed using ADINA, a finite element calculation and analysis software package. To simplify the model, the internal fluid of the egg was considered to be a homogeneous substance. The egg drop impact was simulated by the coupling solution, and the feasibility of the model was verified by comparison with the experimental results of a drop test. In summary, the modeling scheme was shown to be feasible and the simulation results provide a theoretical basis for the optimum design of egg packaging and egg processing equipment.

  13. Swarming populations of Salmonella represent a unique physiological state coupled to multiple mechanisms of antibiotic resistance

    Directory of Open Access Journals (Sweden)

    Kim Wook

    2003-01-01

    Full Text Available Salmonella enterica serovar Typhimurium is capable of swarming over semi-solid surfaces. Although its swarming behavior shares many readily observable similarities with other swarming bacteria, the phenomenon remains somewhat of an enigma in this bacterium since some attributes skew away from the better characterized systems. Swarming is quite distinct from the classic swimming motility, as there is a prerequisite for cells to first undergo a morphological transformation into swarmer cells. In some organisms, swarming is controlled by quorum sensing, and in others, swarming has been shown to be coupled to increased expression of important virulence factors. Swarming in serovar Typhimurium is coupled to elevated resistance to a wide variety of structurally and functionally distinct classes of antimicrobial compounds. As serovar Typhimurium differentiates into swarm cells, the pmrHFIJKLM operon is up-regulated, resulting in a more positively charged LPS core. Furthermore, as swarm cells begin to de-differentiate, the pmr operon expression is down-regulated, rapidly reaching the levels observed in swim cells. This is one potential mechanism which confers swarm cells increased resistance to antibiotics such as the cationic antimicrobial peptides. However, additional mechanisms are likely associated with the cells in the swarm state that confer elevated resistance to such a broad spectrum of antimicrobial agents.

  14. Manufacture of dissolving pulps from cornstalk by novel method coupling steam explosion and mechanical carding fractionation.

    Science.gov (United States)

    Wang, Ning; Chen, Hong-Zhang

    2013-07-01

    In order to solve the inhomogeneity of cornstalk as fiber material to manufacture dissolving pulp, a novel method of steam explosion coupling mechanical carding was put forward to fractionate cornstalk long fiber for the production of cornstalk dissolving pulp. The fractionated long fiber had homogeneous structure and low hemicellulose and ash content. The fiber cell content was up to 85% in area, and the hemicellulose and ash content was 8.34% and 1.10% respectively. The α-cellulose content of cornstalk dissolving pulps was up to 93.10-97.10%, the viscosity was 14.37-23.96 mPas, and the yields of cornstalk dissolving pulps were from 10.11% to 12.44%. In addition, the fractionated short fiber was to be hydrolyzed by enzyme to build sugar platform. The constructed method of steam explosion coupling mechanical carding achieved the fractionation of cornstalk into long fiber and short fiber cleanly and effectively, and provided a new way for cornstalk integrated refinery. Copyright © 2013 Elsevier Ltd. All rights reserved.

  15. Failure mechanism and coupled static-dynamic loading theory in deep hard rock mining: A review

    Directory of Open Access Journals (Sweden)

    Xibing Li

    2017-08-01

    Full Text Available Rock failure phenomena, such as rockburst, slabbing (or spalling and zonal disintegration, related to deep underground excavation of hard rocks are frequently reported and pose a great threat to deep mining. Currently, the explanation for these failure phenomena using existing dynamic or static rock mechanics theory is not straightforward. In this study, new theory and testing method for deep underground rock mass under coupled static-dynamic loading are introduced. Two types of coupled loading modes, i.e. “critical static stress + slight disturbance” and “elastic static stress + impact disturbance”, are proposed, and associated test devices are developed. Rockburst phenomena of hard rocks under coupled static-dynamic loading are successfully reproduced in the laboratory, and the rockburst mechanism and related criteria are demonstrated. The results of true triaxial unloading compression tests on granite and red sandstone indicate that the unloading can induce slabbing when the confining pressure exceeds a certain threshold, and the slabbing failure strength is lower than the shear failure strength according to the conventional Mohr-Column criterion. Numerical results indicate that the rock unloading failure response under different in situ stresses and unloading rates can be characterized by an equivalent strain energy density. In addition, we present a new microseismic source location method without premeasuring the sound wave velocity in rock mass, which can efficiently and accurately locate the rock failure in hard rock mines. Also, a new idea for deep hard rock mining using a non-explosive continuous mining method is briefly introduced.

  16. Simulation of Weld Mechanical Behavior to Include Welding-Induced Residual Stress and Distortion: Coupling of SYSWELD and Abaqus Codes

    Science.gov (United States)

    2015-11-01

    2011, Vol. 88, pg. 45-56. 7. Z.H. Guo, X.Y. Ou, G.W. Shuai, and Y.H. Chen, Numerical Simulation of Temperature Field for TIG Welding of Aluminum Alloy...Memorandum Simulation of Weld Mechanical Behavior to Include Welding -Induced Residual Stress and Distortion: Coupling of SYSWELD and Abaqus Codes... Weld Mechanical Behavior to Include Welding -Induced Residual Stress and Distortion: Coupling of SYSWELD and Abaqus Codes by Charles R. Fisher

  17. Simulation of Weld Mechanical Behavior to Include Welding Induced Residual Stress and Distortion: Coupling of SYSWELD and Abaqus Codes

    Science.gov (United States)

    2015-11-01

    2011, Vol. 88, pg. 45-56. 7. Z.H. Guo, X.Y. Ou, G.W. Shuai, and Y.H. Chen, Numerical Simulation of Temperature Field for TIG Welding of Aluminum Alloy...Memorandum Simulation of Weld Mechanical Behavior to Include Welding -Induced Residual Stress and Distortion: Coupling of SYSWELD and Abaqus Codes... Weld Mechanical Behavior to Include Welding -Induced Residual Stress and Distortion: Coupling of SYSWELD and Abaqus Codes by Charles R. Fisher

  18. Coupled chemo-electro-mechanical simulation of polyelectrolyte gels as actuators and sensors

    Science.gov (United States)

    Wallmersperger, Thomas; Ballhause, Dirk; Kröplin, Bernd; Günther, Margarita; Shi, Zhangman; Gerlach, Gerald

    2008-03-01

    Polyelectrolyte gels are ductile elastic electroactive materials. They consist of a polymer network with charged groups and a liquid phase with mobile ions. Changing the chemical or electric conditions in the gel-surrounding solution leads to a change of the chemo-electro-mechanical state in the gel phase: diffusion and migration of ions and solvent between the gel and solution phases trigger the swelling or shrinkage of the polymer gel. In case of chemical stimulation (change of pH or salt concentration), a swelling ratio of up to 100% may be obtained. Due to this large swelling ratio the gels exhibit excellent actuatoric capabilities. In this paper, a polyelectrolyte gel placed in a solution bath is investigated. The actuatoric and sensoric capabilities are described by a chemo-electro-mechanical model. The chemical field is represented by a convection-migration-diffusion equation while the electric field is described by a quasi-static Laplace equation. For the mechanical field a partial differential equation of first order in time is applied. Inertia effects are neglected due to the relatively slow swelling/shrinkage process. On the one hand, the coupling between the chemo-electrical and the mechanical field is realised by the differential osmotic pressure stemming from the concentration differences between gel and solution. On the other hand, the mechanical deformation influences the concentration of the bound charged groups in the gel. The three fields are solved simultaneously by applying the Newton Raphson method using finite elements in space and finite differences in time. The developed model is applicable for both, hydrogel actuators and sensors. Numerical results of swelling and bending are given for chemically and electrically stimulated polymer gels. In this paper we show the differences between the chemo-electric and the fully coupled chemo-electro-mechanical formulation for polymer gels in different solution baths. The inverse (sensor-) effect is

  19. Coupled rolling motion: a student project in non-holonomic mechanics

    Science.gov (United States)

    Janová, Jitka; Musilová, Jana; Bartoš, Jiří

    2009-11-01

    This paper presents an original undergraduate student project in theoretical mechanics: a demonstration of theory and experiment agreement inspired by a recently theoretically treated mechanical problem of coupled rolling motion of two cylinders. The problem of a mechanical system subjected to non-holonomic constraints is theoretically and numerically solved. Subsequently, the solution is quantitatively verified by a simple and inexpensive experiment, originally proposed and constructed by the authors. The comparison of results of the theoretical study with experimental output shows that there are instruments to directly verify rather abstract mathematical theories even on the undergraduate level. Moreover, combining the theoretical description of the problem with an appropriate laboratory experiment and computational procedures gives students a more complex view of the physical problem as a whole. This paper can be used by physics teachers on the undergraduate university level as an inspiration for an interesting student project. Moreover, the theoretical part of this paper itself can be used by interested intermediate students themselves as a good exercise in theoretical mechanics.

  20. Wellbore Stability in Oil and Gas Drilling with Chemical-Mechanical Coupling

    Directory of Open Access Journals (Sweden)

    Chuanliang Yan

    2013-01-01

    Full Text Available Wellbore instability in oil and gas drilling is resulted from both mechanical and chemical factors. Hydration is produced in shale formation owing to the influence of the chemical property of drilling fluid. A new experimental method to measure diffusion coefficient of shale hydration is given, and the calculation method of experimental results is introduced. The diffusion coefficient of shale hydration is measured with the downhole temperature and pressure condition, then the penetration migrate law of drilling fluid filtrate around the wellbore is calculated. Furthermore, the changing rules of shale mechanical properties affected by hydration and water absorption are studied through experiments. The relationships between shale mechanical parameters and the water content are established. The wellbore stability model chemical-mechanical coupling is obtained based on the experimental results. Under the action of drilling fluid, hydration makes the shale formation softened and produced the swelling strain after drilling. This will lead to the collapse pressure increases after drilling. The study results provide a reference for studying hydration collapse period of shale.

  1. Modeling of excavation induced coupled hydraulic-mechanical processes in claystone

    Energy Technology Data Exchange (ETDEWEB)

    Massmann, Jobst

    2009-07-01

    Concepts for the numerical modeling of excavation induced processes in claystone are investigated. The study has been motivated by the international discussion on the adequacy of claystone as a potential host rock for a final repository of radioactive waste. The processes, which could impact the safety of such a repository, are manifold and strongly interacting. Thus, a multiphysics approach is needed, regarding solid mechanics and fluid mechanics within a geological context. A coupled modeling concept is therefore indispensable. Based on observations and measurements at an argillaceous test site (the underground laboratory Tournemire, operated by the Institute of Radioprotection and Nuclear Safety, France) the modeling concept is developed. Two main processes constitute the basis of the applied model: deformation (linear elasticity considering damage) and fluid flow (unsaturated one-phase flow). Several coupling phenomena are considered: Terzaghi 's effective stress concept, mass conservation of the liquid in a deformable porous media, drying induced shrinkage, and a permeability which depends on deformation and damage. In addition, transversely isotropic material behavior is considered. The numerical simulations are done with the finite element code RockFlow, which is extended to include: an orthotropic non-linear shrinkage model, a continuum damage model, and an orthotropic permeability model. For these new methods the theory and a literature review are presented, followed by applications, which illustrate the capability to model excavation induced processes in principle. In a comprehensive case study, the modeling concept is used to simulate the response of the Tournemire argillite to excavation. The results are compared with observations and measurements of three different excavations (century old tunnel, two galleries excavated in 1996 and 2003). In summary, it can be concluded that the developed model concept provides a prediction of the excavation

  2. Propagation of SH waves in a piezoelectric/piezomagnetic plate: Effects of interfacial imperfection couplings and the related physical mechanisms

    Energy Technology Data Exchange (ETDEWEB)

    Wei, Hong-Xing [Beijing Advanced Innovation Center for Imaging Technology, Capital Normal University, Beijing 100048 (China); Li, Yong-Dong, E-mail: LYDbeijing@163.com [Beijing Advanced Innovation Center for Imaging Technology, Capital Normal University, Beijing 100048 (China); Department of Mechanical Engineering, Academy of Armored Force Engineering, Beijing 100072 (China); Xiong, Tao [Department of Mechanical Engineering, Academy of Armored Force Engineering, Beijing 100072 (China); Guan, Yong [Beijing Advanced Innovation Center for Imaging Technology, Capital Normal University, Beijing 100048 (China)

    2016-09-07

    The problem of dispersive SH wave in a piezoelectric/piezomagnetic plate that contains an imperfect interface is considered in the present work. An imperfection coupling model is adopted to describe the magnetic, electric and mechanical imperfections on the interface. A transcendental dispersion equation is derived and numerically solved to get the phase velocity. The validity of the numerical procedure is verified in a degenerated case. The effects of the coupled interfacial imperfections on the dispersion behavior of SH waves are discussed in detail and the related underlying physical mechanisms are explained. - Highlights: • SH-wave is investigated in a multiferroic plate with coupled interfacial imperfections. • SH-wave is affected by both interfacial imperfections and their inter-couplings. • Physical mechanisms of the effects are explained via energy transformations.

  3. Importance of Vibronic Effects in the UV-Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion.

    Science.gov (United States)

    Tapavicza, Enrico; Furche, Filipp; Sundholm, Dage

    2016-10-11

    We present a computational method for simulating vibronic absorption spectra in the ultraviolet-visible (UV-vis) range and apply it to the 7,7,8,8-tetracyanoquinodimethane anion (TCNQ(-)), which has been used as a ligand in black absorbers. Gaussian broadening of vertical electronic excitation energies of TCNQ(-) from linear-response time-dependent density functional theory produces only one band, which is qualitatively incorrect. Thus, the harmonic vibrational modes of the two lowest doublet states were computed, and the vibronic UV-vis spectrum was simulated using the displaced harmonic oscillator approximation, the frequency-shifted harmonic oscillator approximation, and the full Duschinsky formalism. An efficient real-time generating function method was implemented to avoid the exponential complexity of conventional Franck-Condon approaches to vibronic spectra. The obtained UV-vis spectra for TCNQ(-) agree well with experiment; the Duschinsky rotation is found to have only a minor effect on the spectrum. Born-Oppenheimer molecular dynamics simulations combined with calculations of the electronic excitation energies for a large number of molecular structures were also used for simulating the UV-vis spectrum. The Born-Oppenheimer molecular dynamics simulations yield a broadening of the energetically lowest peak in the absorption spectrum, but additional vibrational bands present in the experimental and simulated quantum harmonic oscillator spectra are not observed in the molecular dynamics simulations. Our results underline the importance of vibronic effects for the UV-vis spectrum of TCNQ(-), and they establish an efficient method for obtaining vibronic spectra using a combination of linear-response time-dependent density functional theory and a real-time generating function approach.

  4. Improvement in mechanical properties of glass fiber fabric/PVC composites with chopped glass fibers and coupling agent

    Science.gov (United States)

    Lee, Jaewoong; Park, Su Bin; Lee, Joon Seok; Kim, Jong Won

    2017-07-01

    Glass fiber reinforced polyvinylchloride (PVC) composite is used widely because of its low price, chemical resistance, and dimensional stability, but most are short fiber reinforced PVC composites. Fabric reinforced composite have undulated regions, which is the only region without fiber, due to the characteristics of the weave construction, and it limits increasing the mechanical properties. Therefore, in this study, to increase the mechanical properties, the undulated regions of the glass fiber fabric/PVC composite were filled with a silane coupling agent treated chopped fiber. The physical properties, dynamic mechanical thermal properties, and mechanical properties of the prepared composite were observed. The critical fiber aspect ratio of the chopped fiber is different for each mechanical property. This shows that the fabric-reinforced composite of chopped fibers affect each of the mechanical properties differently. In addition, the silane coupling treatment increases the compatibility of the composite components, improving the mechanical properties.

  5. Modeling the coupled mechanics, transport, and growth processes in collagen tissues.

    Energy Technology Data Exchange (ETDEWEB)

    Holdych, David J.; Nguyen, Thao D.; Klein, Patrick A.; in' t Veld, Pieter J.; Stevens, Mark Jackson

    2006-11-01

    The purpose of this project is to develop tools to model and simulate the processes of self-assembly and growth in biological systems from the molecular to the continuum length scales. The model biological system chosen for the study is the tendon fiber which is composed mainly of Type I collagen fibrils. The macroscopic processes of self-assembly and growth at the fiber scale arise from microscopic processes at the fibrillar and molecular length scales. At these nano-scopic length scales, we employed molecular modeling and simulation method to characterize the mechanical behavior and stability of the collagen triple helix and the collagen fibril. To obtain the physical parameters governing mass transport in the tendon fiber we performed direct numerical simulations of fluid flow and solute transport through an idealized fibrillar microstructure. At the continuum scale, we developed a mixture theory approach for modeling the coupled processes of mechanical deformation, transport, and species inter-conversion involved in growth. In the mixture theory approach, the microstructure of the tissue is represented by the species concentration and transport and material parameters, obtained from fibril and molecular scale calculations, while the mechanical deformation, transport, and growth processes are governed by balance laws and constitutive relations developed within a thermodynamically consistent framework.

  6. Analytical Kinematics and Coupled Vibrations Analysis of Mechanical System Operated by Solar Array Drive Assembly

    Science.gov (United States)

    Sattar, M.; Wei, C.; Jalali, A.; Sattar, R.

    2017-07-01

    To address the impact of solar array (SA) anomalies and vibrations on performance of precision space-based operations, it is important to complete its accurate jitter analysis. This work provides mathematical modelling scheme to approximate kinematics and coupled micro disturbance dynamics of rigid load supported and operated by solar array drive assembly (SADA). SADA employed in analysis provides a step wave excitation torque to activate the system. Analytical investigations into kinematics is accomplished by using generalized linear and Euler angle coordinates, applying multi-body dynamics concepts and transformations principles. Theoretical model is extended, to develop equations of motion (EoM), through energy method (Lagrange equation). The main emphasis is to research coupled frequency response by determining energies dissipated and observing dynamic behaviour of internal vibratory systems of SADA. The disturbance model captures discrete active harmonics of SADA, natural modes and vibration amplifications caused by interactions between active harmonics and structural modes of mechanical assembly. The proposed methodology can help to predict true micro disturbance nature of SADA operating rigid load. Moreover, performance outputs may be compared against actual mission requirements to assess precise spacecraft controller design to meet next space generation stringent accuracy goals.

  7. Magnetic medium broadband metamaterial absorber based on the coupling resonance mechanism

    Science.gov (United States)

    Li, Wangchang; Qiao, Xiaojing; Luo, Yang; Qin, F. X.; Peng, H. X.

    2014-04-01

    In this paper, we present a design, simulation and experimental measurement of a metamaterial absorber (MMA) in the microwave regime. The proposed MMA structure consists of periodic cross electric resonators separated from the ground metal plane using a magnetic composite layer. The broadband absorption can be ascribed to the periodic cross electric resonators. The anti-parallel currents are observed at the peak frequency on the surface of the MMA and the ground metal plane, respectively, and thus the coupled resonance magnetic field occurs in the magnetic medium resulting in the magnetic loss. The new absorption peak located at 2.8 GHz broadens the whole absorption spectrum. The frequency of this peck is lower than that of the cross resonator of 3.7 GHz, suggesting the distinguish resonance mechanism: the absorbing properties are ascribed to the phase cancellation, Ohmic loss, dielectric loss at the end of the cross pattern, and the magnetic loss caused by the above mentioned coupled magnetic field. The obvious absorption peak at 2.8 GHz is also observed experimentally verifying the simulation result. All these results indicate the proposed MMA structure is promising for microwave absorbing application.

  8. Reheating mechanism of the curvaton with nonminimal derivative coupling to gravity

    Energy Technology Data Exchange (ETDEWEB)

    Qiu, Taotao [Central China Normal University, Institute of Astrophysics, Wuhan (China); Central China Normal University, Key Laboratory of Quark and Lepton Physics (MOE) and College of Physical Science and Technology, Wuhan (China); Feng, Kaixi [Chinese Academy of Sciences, Institute of Theoretical Physics, Beijing (China)

    2017-10-15

    In this paper, we continue our study of the curvaton model with nonminimal derivative coupling (NDC) to Einstein gravity proposed in our previous work (Feng in Phys Lett B 729:99, 2014; Feng and Qiu in Phys Rev D 90(12):123508, 2014), focusing on the reheating mechanism. We found that according to whether the curvaton has or has not dominated the background after the end of inflation, it will have two different behaviors of evolution, which should be the general property of the curvaton with nonminimal couplings. This will cause two different parts of reheating, which goes on via the parametric resonance process. The reheating temperature is estimated for both cases in which reheating completes before and after curvaton domination, and the constraints are quite loose compared to that of overproduction of gravitinos. Finally we investigated the evolution of curvature perturbation during reheating. We have shown both analytically and numerically that the curvature perturbation will not blow up during the resonance process. (orig.)

  9. Substrate-Na{sup +} complex formation: Coupling mechanism for {gamma}-aminobutyrate symporters

    Energy Technology Data Exchange (ETDEWEB)

    Pallo, Anna; Simon, Agnes [Department of Neurochemistry, Institute of Biomolecular Chemistry, Chemical Research Center, Hungarian Academy of Sciences (Hungary); Bencsura, Akos [Department of Theoretical Chemistry, Institute of Structural Chemistry, Chemical Research Center, Hungarian Academy of Sciences, Budapest (Hungary); Heja, Laszlo [Department of Neurochemistry, Institute of Biomolecular Chemistry, Chemical Research Center, Hungarian Academy of Sciences (Hungary); Kardos, Julianna, E-mail: jkardos@chemres.hu [Department of Neurochemistry, Institute of Biomolecular Chemistry, Chemical Research Center, Hungarian Academy of Sciences (Hungary)

    2009-07-24

    Crystal structures of transmembrane transport proteins belonging to the important families of neurotransmitter-sodium symporters reveal how they transport neurotransmitters across membranes. Substrate-induced structural conformations of gated neurotransmitter-sodium symporters have been in the focus of research, however, a key question concerning the mechanism of Na{sup +} ion coupling remained unanswered. Homology models of human glial transporter subtypes of the major inhibitory neurotransmitter {gamma}-aminobutyric acid were built. In accordance with selectivity data for subtype 2 vs. 3, docking and molecular dynamics calculations suggest similar orthosteric substrate (inhibitor) conformations and binding crevices but distinguishable allosteric Zn{sup 2+} ion binding motifs. Considering the occluded conformational states of glial human {gamma}-aminobutyric acid transporter subtypes, we found major semi-extended and minor ring-like conformations of zwitterionic {gamma}-aminobutyric acid in complex with Na{sup +} ion. The existence of the minor ring-like conformation of {gamma}-aminobutyric acid in complex with Na{sup +} ion may be attributed to the strengthening of the intramolecular H-bond by the electrostatic effect of Na{sup +} ion. Coupling substrate uptake into cells with the thermodynamically favorable Na{sup +} ion movement through substrate-Na{sup +} ion complex formation may be a mechanistic principle featuring transmembrane neurotransmitter-sodium symporter proteins.

  10. Altered nucleotide-microtubule coupling and increased mechanical output by a kinesin mutant.

    Directory of Open Access Journals (Sweden)

    Hong-Lei Liu

    Full Text Available Kinesin motors hydrolyze ATP to produce force and do work in the cell--how the motors do this is not fully understood, but is thought to depend on the coupling of ATP hydrolysis to microtubule binding by the motor. Transmittal of conformational changes from the microtubule- to the nucleotide-binding site has been proposed to involve the central β-sheet, which could undergo large structural changes important for force production. We show here that mutation of an invariant residue in loop L7 of the central β-sheet of the Drosophila kinesin-14 Ncd motor alters both nucleotide and microtubule binding, although the mutated residue is not present in either site. Mutants show weak-ADP/tight-microtubule binding, instead of tight-ADP/weak-microtubule binding like wild type--they hydrolyze ATP faster than wild type, move faster in motility assays, and assemble long spindles with greatly elongated poles, which are also produced by simulations of assembly with tighter microtubule binding and faster sliding. The mutated residue acts like a mechanochemical coupling element--it transmits changes between the microtubule-binding and active sites, and can switch the state of the motor, increasing mechanical output by the motor. One possibility, based on our findings, is that movements by the residue and the loop that contains it could bend or distort the central β-sheet, mediating free energy changes that lead to force production.

  11. Realistic opto-mechanical simulation and tolerancing of an automotive optical transmitter coupling system

    Science.gov (United States)

    Vervaeke, Michael; Moens, Els; Meuret, Youri; Ottevaere, Heidi; Van Buggenhout, Carl; De Pauw, Piet; Thienpont, Hugo

    2010-05-01

    The advent of Plastic Optical Fibre (POF) opened perspectives for numerous applications in the field of datacommunications. POF is increasingly popular in the automotive industry as a robust, lightweight, electromagnetic interference free, easy and cheap to install alternative to electrical wiring for high-speed entertainment, navigation and data acquisition systems in cars. The main challenge for the introduction of datacommunication systems based on POF is imposed by the working conditions of automotive applications: systems should remain fully functional in a temperature range from -40 °C to +115 °C . Furthermore, standardisation and mechanical design considerations put a number of other boundary conditions. We designed a misalignment-tolerant optical coupling system according to the Media Oriented Systems Transport standard (MOST) to convey the divergent beam from a Resonant Cavity Light Emitting Diode (RCLED) into a Step-Index (SI) multimode POF mounted in a detachable ferrule. In this contribution we describe the methodology to synthesize the dimensions and tolerances on the optical components in the coupling system. A Monte Carlo optimisation algorithm on the full three-dimensional (3D) description of the complete RCLED package and detachable POF ferrule was used to allow a realistic modelling of all misalignments that could occur in the production chain. We select the best suited system according to manufacturing and assembly capabilities as well as its suitability for automotive applications.

  12. FE Analysis of Rock with Hydraulic-Mechanical Coupling Based on Continuum Damage Evolution

    Directory of Open Access Journals (Sweden)

    Yongliang Wang

    2016-01-01

    Full Text Available A numerical finite element (FE analysis technology is presented for efficient and reliable solutions of rock with hydraulic-mechanical (HM coupling, researching the seepage characteristics and simulating the damage evolution of rock. To be in accord with the actual situation, the rock is naturally viewed as heterogeneous material, in which Young’s modulus, permeability, and strength property obey the typical Weibull distribution function. The classic Biot constitutive relation for rock as porous medium is introduced to establish a set of equations coupling with elastic solid deformation and seepage flow. The rock is subsequently developed into a novel conceptual and practical model considering the damage evolution of Young’s modulus and permeability, in which comprehensive utilization of several other auxiliary technologies, for example, the Drucker-Prager strength criterion, the statistical strength theory, and the continuum damage evolution, yields the damage variable calculating technology. To this end, an effective and reliable numerical FE analysis strategy is established. Numerical examples are given to show that the proposed method can establish heterogeneous rock model and be suitable for different load conditions and furthermore to demonstrate the effectiveness and reliability in the seepage and damage characteristics analysis for rock.

  13. New functions and signaling mechanisms for the class of adhesion G protein-coupled receptors

    DEFF Research Database (Denmark)

    Liebscher, Ines; Ackley, Brian; Araç, Demet

    2014-01-01

    The class of adhesion G protein-coupled receptors (aGPCRs), with 33 human homologs, is the second largest family of GPCRs. In addition to a seven-transmembrane α-helix-a structural feature of all GPCRs-the class of aGPCRs is characterized by the presence of a large N-terminal extracellular region....... In addition, all aGPCRs but one (GPR123) contain a GPCR autoproteolysis-inducing (GAIN) domain that mediates autoproteolytic cleavage at the GPCR autoproteolysis site motif to generate N- and a C-terminal fragments (NTF and CTF, respectively) during protein maturation. Subsequently, the NTF and CTF...... recent advances in understanding the biological functions, signaling mechanisms, and disease associations of the aGPCRs....

  14. Couplings in D(2,1;α) superconformal mechanics from the SU(2) perspective

    Energy Technology Data Exchange (ETDEWEB)

    Galajinsky, Anton [Laboratory of Mathematical Physics, Tomsk Polytechnic University,Lenin Ave. 30, 634050 Tomsk (Russian Federation)

    2017-03-09

    Dynamical realizations of the most general N=4 superconformal group in one dimension D(2,1;α) are reconsidered from the perspective of the R-symmetry subgroup SU(2). It is shown that any realization of the R-symmetry subalgebra in some phase space can be extended to a representation of the Lie superalgebra corresponding to D(2,1;α). Novel couplings of arbitrary number of supermultiplets of the type (1,4,3) and (0,4,4) to a single supermultiplet of either the type (3,4,1), or (4,4,0) are constructed. D(2,1;α) superconformal mechanics describing superparticles propagating near the horizon of the extreme Reissner-Nordström-AdS-dS black hole in four and five dimensions is considered. The parameter α is linked to the cosmological constant.

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

    Science.gov (United States)

    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.

  16. A coupled thermo-mechanical pseudo inverse approach for preform design in forging

    Science.gov (United States)

    Thomas, Anoop Ebey; Abbes, Boussad; Li, Yu Ming; Abbes, Fazilay; Guo, Ying-Qiao; Duval, Jean-Louis

    2017-10-01

    Hot forging is a process used to form difficult to form materials as well as to achieve complex geometries. This is possible due to the reduction of yield stress at high temperatures and a subsequent increase in formability. Numerical methods have been used to predict the material yield and the stress/strain states of the final product. Pseudo Inverse Approach (PIA) developed in the context of cold forming provides a quick estimate of the stress and strain fields in the final product for a given initial shape. In this paper, PIA is extended to include the thermal effects on the forging process. A Johnson-Cook thermo-viscoplastic material law is considered and a staggered scheme is employed for the coupling between the mechanical and thermal problems. The results are compared with available commercial codes to show the efficiency and the limitations of PIA.

  17. Mechanical coupling of wind turbines to low lift rotodynamic water pumps

    Energy Technology Data Exchange (ETDEWEB)

    Burton, J.D.

    1988-01-01

    The mechanical coupling of wind turbines to rotodynamic water pumps (centrifugal and axial flow) via a step-up speed ratio G is examined. A procedure is outlined for the correct choice of G and for the sizing of the pump for a given wind turbine and wind regime. Specific speed of the pump is shown to be important not just in terms of selection to meet a given site head, but also because it is the major factor in determining the shape of the machine's characteristics and therefore the strategy to be adopted during the matching procedure. Sensitivity of the wind turbine-pump combination to site head fluctuation is examined via simple scaling relationships.

  18. A Coupled Model of Multiphase Flow, Reactive Biogeochemical Transport, Thermal Transport and Geo-Mechanics.

    Science.gov (United States)

    Tsai, C. H.; Yeh, G. T.

    2015-12-01

    In this investigation, a coupled model of multiphase flow, reactive biogeochemical transport, thermal transport and geo-mechanics in subsurface media is presented. It iteratively solves the mass conservation equation for fluid flow, thermal transport equation for temperature, reactive biogeochemical transport equations for concentration distributions, and solid momentum equation for displacement with successive linearization algorithm. With species-based equations of state, density of a phase in the system is obtained by summing up concentrations of all species. This circumvents the problem of having to use empirical functions. Moreover, reaction rates of all species are incorporated in mass conservation equation for fluid flow. Formation enthalpy of all species is included in the law of energy conservation as a source-sink term. Finite element methods are used to discretize the governing equations. Numerical experiments are presented to examine the accuracy and robustness of the proposed model. The results demonstrate the feasibility and capability of present model in subsurface media.

  19. Interplay between the folding mechanism and binding modes in folding coupled to binding processes.

    Science.gov (United States)

    Sharma, Rajendra; De Sancho, David; Muñoz, Victor

    2017-11-01

    Proteins that fold upon binding to their partners exhibit complex binding behavior such as induced-fit. But the connections between the folding mechanism and the binding mode remain unknown. Here we focus on the high affinity complex between the physiologically and marginally unstable, fast folder PSBD and the E1 subunit of pyruvate dehydrogenase. Using coarse-grained simulations we investigate the binding to E1 of a partially disordered PSBD under two folding scenarios: two-state and downhill. Our simulations show that induced-fit binding requires that PSBD folds-unfolds in the downhill folding regime. In contrast, a two-state folding PSBD must fold completely before it binds. The reason is that effective coupling between folding and binding involves partially folded conformations, which are only sufficiently populated under the downhill folding regime. Our results establish a direct mechanistic link between complex binding and downhill folding, supporting the idea that PSBD operates functionally as a conformational rheostat.

  20. Resolving molecular vibronic structure using high-sensitivity two-dimensional electronic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Bizimana, Laurie A.; Brazard, Johanna; Carbery, William P.; Gellen, Tobias; Turner, Daniel B., E-mail: dturner@nyu.edu [Department of Chemistry, New York University, 100 Washington Square East, New York, New York 10003 (United States)

    2015-10-28

    Coherent multidimensional optical spectroscopy is an emerging technique for resolving structure and ultrafast dynamics of molecules, proteins, semiconductors, and other materials. A current challenge is the quality of kinetics that are examined as a function of waiting time. Inspired by noise-suppression methods of transient absorption, here we incorporate shot-by-shot acquisitions and balanced detection into coherent multidimensional optical spectroscopy. We demonstrate that implementing noise-suppression methods in two-dimensional electronic spectroscopy not only improves the quality of features in individual spectra but also increases the sensitivity to ultrafast time-dependent changes in the spectral features. Measurements on cresyl violet perchlorate are consistent with the vibronic pattern predicted by theoretical models of a highly displaced harmonic oscillator. The noise-suppression methods should benefit research into coherent electronic dynamics, and they can be adapted to multidimensional spectroscopies across the infrared and ultraviolet frequency ranges.

  1. Resolving molecular vibronic structure using high-sensitivity two-dimensional electronic spectroscopy.

    Science.gov (United States)

    Bizimana, Laurie A; Brazard, Johanna; Carbery, William P; Gellen, Tobias; Turner, Daniel B

    2015-10-28

    Coherent multidimensional optical spectroscopy is an emerging technique for resolving structure and ultrafast dynamics of molecules, proteins, semiconductors, and other materials. A current challenge is the quality of kinetics that are examined as a function of waiting time. Inspired by noise-suppression methods of transient absorption, here we incorporate shot-by-shot acquisitions and balanced detection into coherent multidimensional optical spectroscopy. We demonstrate that implementing noise-suppression methods in two-dimensional electronic spectroscopy not only improves the quality of features in individual spectra but also increases the sensitivity to ultrafast time-dependent changes in the spectral features. Measurements on cresyl violet perchlorate are consistent with the vibronic pattern predicted by theoretical models of a highly displaced harmonic oscillator. The noise-suppression methods should benefit research into coherent electronic dynamics, and they can be adapted to multidimensional spectroscopies across the infrared and ultraviolet frequency ranges.

  2. Vibronic excitation of single molecules: a new technique for studying low-temperature dynamics.

    Science.gov (United States)

    Kiraz, Alper; Ehrl, Moritz; Hellriegel, Christian; Bräuchle, Christoph; Zumbusch, Andreas

    2005-05-01

    Herein, we present vibronic excitation and detection of purely electronic zero-phonon lines (ZPL) of single molecules as a new tool for investigating dynamics at cryogenic temperatures. Applications of this technique to study crystalline and amorphous matrix materials are presented. In the crystalline environment, spectrally stable ZPLs are observed at moderate excitation powers. By contrast, investigations at higher excitation intensities reveal the opening of local degrees of freedom and spectral jumps, which we interpret as the observation of elementary steps in the melting of a crystal. We compare these results to spectral single-molecule trajectories recorded in a polymer. The way in which much more complicated spectral features can be analysed is shown. Surprisingly, pronounced spectral shifts on a previously not accessible large energy scale are observed, which are hard to reconcile with the standard two-level model system used to describe low-temperature dynamics in disordered systems.

  3. Mechanism of coupling drug transport reactions located in two different membranes

    Directory of Open Access Journals (Sweden)

    Helen I. Zgurskaya

    2015-02-01

    Full Text Available Gram- negative bacteria utilize a diverse array of multidrug transporters to pump toxic compounds out of cells. Some transporters together with periplasmic membrane fusion proteins (MFPs and outer membrane channels assemble trans-envelope complexes that expel multiple antibiotics across outer membranes of Gram-negative bacteria and into the external medium. Others further potentiate this efflux by pumping drugs across the inner membrane into the periplasm. Together these transporters create a powerful network of efflux that protect bacteria against a broad range of antimicrobial agents. This review is focused on the mechanism of coupling transport reactions located in two different membranes of Gram-negative bacteria. Using a combination of biochemical, genetic and biophysical approaches we have reconstructed the sequence of events leading to the assembly of trans-envelope drug efflux complexes and characterized the roles of periplasmic and outer membrane proteins in this process. Our recent data suggest a critical step in the activation of intermembrane efflux pumps, which is controlled by MFPs. We propose that the reaction cycles of transporters are tightly coupled to the assembly of the trans-envelope complexes. Transporters and MFPs exist in the inner membrane as dormant complexes. The activation of complexes is triggered by MFP binding to the outer membrane channel, which leads to a conformational change in the membrane proximal domain of MFP needed for stimulation of transporters. The activated MFP-transporter complex engages the outer membrane channel to expel substrates across the outer membrane. The recruitment of the channel is likely triggered by binding of effectors (substrates to MFP or MFP-transporter complexes. This model together with recent structural and functional advances in the field of drug efflux provides a fairly detailed understanding of the mechanism of drug efflux across the two membranes.

  4. Implicit coupling of turbulent diffusion with chemical reaction mechanisms for prognostic atmospheric dispersion models

    Energy Technology Data Exchange (ETDEWEB)

    Berlowitz, D.R.

    1996-11-01

    In the last few decades the negative impact by humans on the thin atmospheric layer enveloping the earth, the basis for life on this planet, has increased steadily. In order to halt, or at least slow down this development, the knowledge and study of these anthropogenic influence has to be increased and possible remedies have to be suggested. An important tool for these studies are computer models. With their help the atmospheric system can be approximated and the various processes, which have led to the current situation can be quantified. They also serve as an instrument to assess short or medium term strategies to reduce this human impact. However, to assure efficiency as well as accuracy, a careful analysis of the numerous processes involved in the dispersion of pollutants in the atmosphere is called for. This should help to concentrate on the essentials and also prevent excessive usage of sometimes scarce computing resources. The basis of the presented work is the EUMAC Zooming Model (ETM), and particularly the component calculating the dispersion of pollutants in the atmosphere, the model MARS. The model has two main parts: an explicit solver, where the advection and the horizontal diffusion of pollutants are calculated, and an implicit solution mechanism, allowing the joint computation of the change of concentration due to chemical reactions, coupled with the respective influence of the vertical diffusion of the species. The aim of this thesis is to determine particularly the influence of the horizontal components of the turbulent diffusion on the existing implicit solver of the model. Suggestions for a more comprehensive inclusion of the full three dimensional diffusion operator in the implicit solver are made. This is achieved by an appropriate operator splitting. A selection of numerical approaches to tighten the coupling of the diffusion processes with the calculation of the applied chemical reaction mechanisms are examined. (author) figs., tabs., refs.

  5. [Arc spectrum diagnostic and heat coupling mechanism analysis of double wire pulsed MIG welding].

    Science.gov (United States)

    Liu, Yong-qiang; Li, Huan; Yang, Li-jun; Zheng, Kai; Gao, Ying

    2015-01-01

    A double wire pulsed MIG welding test system was built in the present paper, in order to analyze the heat-coupling mechanism of double wire pulsed MIG welding, and study are temperature field. Spectroscopic technique was used in diagnostic analysis of the are, plasma radiation was collected by using hollow probe method to obtain the arc plasma optical signal The electron temperature of double wire pulsed MIG welding arc plasma was calculated by using Boltzmann diagram method, the electron temperature distribution was obtained, a comprehensive analysis of the arc was conducted combined with the high speed camera technology and acquisition means of electricity signal. The innovation of this paper is the combination of high-speed camera image information of are and optical signal of arc plasma to analyze the coupling mechanism for dual arc, and a more intuitive analysis for are temperature field was conducted. The test results showed that a push-pull output was achieved and droplet transfer mode was a drop in a pulse in the welding process; Two arcs attracted each other under the action of a magnetic field, and shifted to the center of the arc in welding process, so a new heat center was formed at the geometric center of the double arc, and flowing up phenomenon occurred on the arc; Dual arc electronic temperature showed an inverted V-shaped distribution overall, and at the geometric center of the double arc, the arc electron temperature at 3 mm off the workpiece surface was the highest, which was 16,887.66 K, about 4,900 K higher than the lowest temperature 11,963.63 K.

  6. Theoretical study on the mechanism of Ni-catalyzed alkyl-alkyl Suzuki cross-coupling.

    Science.gov (United States)

    Li, Zhe; Jiang, Yuan-Ye; Fu, Yao

    2012-04-02

    Ni-catalyzed cross-coupling of unactivated secondary alkyl halides with alkylboranes provides an efficient way to construct alkyl-alkyl bonds. The mechanism of this reaction with the Ni/L1 (L1=trans-N,N'-dimethyl-1,2-cyclohexanediamine) system was examined for the first time by using theoretical calculations. The feasible mechanism was found to involve a Ni(I)-Ni(III) catalytic cycle with three main steps: transmetalation of [Ni(I)(L1)X] (X=Cl, Br) with 9-borabicyclo[3.3.1]nonane (9-BBN)R(1) to produce [Ni(I)(L1)(R(1))], oxidative addition of R(2) X with [Ni(I)(L1)(R(1))] to produce [Ni(III)(L1)(R(1))(R(2))X] through a radical pathway, and C-C reductive elimination to generate the product and [Ni(I)(L1)X]. The transmetalation step is rate-determining for both primary and secondary alkyl bromides. KOiBu decreases the activation barrier of the transmetalation step by forming a potassium alkyl boronate salt with alkyl borane. Tertiary alkyl halides are not reactive because the activation barrier of reductive elimination is too high (+34.7 kcal mol(-1)). On the other hand, the cross-coupling of alkyl chlorides can be catalyzed by Ni/L2 (L2=trans-N,N'-dimethyl-1,2-diphenylethane-1,2-diamine) because the activation barrier of transmetalation with L2 is lower than that with L1. Importantly, the Ni(0)-Ni(II) catalytic cycle is not favored in the present systems because reductive elimination from both singlet and triplet [Ni(II)(L1)(R(1))(R(2))] is very difficult. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. A high performance data parallel tensor contraction framework: Application to coupled electro-mechanics

    Science.gov (United States)

    Poya, Roman; Gil, Antonio J.; Ortigosa, Rogelio

    2017-07-01

    The paper presents aspects of implementation of a new high performance tensor contraction framework for the numerical analysis of coupled and multi-physics problems on streaming architectures. In addition to explicit SIMD instructions and smart expression templates, the framework introduces domain specific constructs for the tensor cross product and its associated algebra recently rediscovered by Bonet et al. (2015, 2016) in the context of solid mechanics. The two key ingredients of the presented expression template engine are as follows. First, the capability to mathematically transform complex chains of operations to simpler equivalent expressions, while potentially avoiding routes with higher levels of computational complexity and, second, to perform a compile time depth-first or breadth-first search to find the optimal contraction indices of a large tensor network in order to minimise the number of floating point operations. For optimisations of tensor contraction such as loop transformation, loop fusion and data locality optimisations, the framework relies heavily on compile time technologies rather than source-to-source translation or JIT techniques. Every aspect of the framework is examined through relevant performance benchmarks, including the impact of data parallelism on the performance of isomorphic and nonisomorphic tensor products, the FLOP and memory I/O optimality in the evaluation of tensor networks, the compilation cost and memory footprint of the framework and the performance of tensor cross product kernels. The framework is then applied to finite element analysis of coupled electro-mechanical problems to assess the speed-ups achieved in kernel-based numerical integration of complex electroelastic energy functionals. In this context, domain-aware expression templates combined with SIMD instructions are shown to provide a significant speed-up over the classical low-level style programming techniques.

  8. Effects of Drake Passage on the Ocean's Thermal and Mechanical Energy Budget in a Coupled AOGCM

    Science.gov (United States)

    von der Heydt, A. S.; Viebahn, J. P.

    2016-12-01

    During the Cenozoic Earth's climate has undergone a major long-term transition from `greenhouse' to `icehouse' conditions with extensive ice sheets in the polar regions of both hemispheres. The gradual cooling may be seen as response to the overall slowly decreasing atmospheric CO2-concentration due to weathering processes in the Earth System, however, continental geometry has changed considerably over this period and the long-term gradual trend was interrupted, by several rapid transitions and periods where temperature and greenhouse gas concentrations seem to be decoupled. The Eocene-Oligocene boundary ( 34 Ma, E/O) and mid-Miocene climatic transition ( 13 Ma, MCT) reflect major phases of Antarctic ice sheet build-up and global climate cooling, while Northern Hemisphere ice sheets developed much later ( 2.7Ma). Thresholds in atmospheric CO2-concentration together with feedback mechanisms related to land ice formation are among the favoured mechanisms of these climatic transitions, while the long-proposed ocean circulation changes caused by opening of tectonic gateways seem to play a less direct role. The opening of the Southern Ocean gateways, however, has eventually led to the development of today's strongest ocean current, the Antarctic Circumpolar Current, playing a major role in the transport properties of the global ocean circulation. The overall state of the global ocean circulation, therefore, must precondition the climate system to dramatic events such as major ice sheet formation. Closing Drake Passage in ocean-only and coupled climate models under otherwise present-day boundary conditions has become a classic experiment, indicating that there exists a considerable uncertainty in the climate response of those models to a closed Drake Passage. Here we quantify the climate response to a closed Drake Passage in a state-of-the-art coupled climate model (CESM). We show that the ocean gateway mechanism is robust in the sense that the equatorward expansion of

  9. Deep geothermal systems interpreted by coupled thermo-hydraulic-mechanical-chemical numerical modeling

    Science.gov (United States)

    Peters, Max; Lesueur, Martin; Held, Sebastian; Poulet, Thomas; Veveakis, Manolis; Regenauer-Lieb, Klaus; Kohl, Thomas

    2017-04-01

    The dynamic response of the geothermal reservoirs of Soultz-sous-Forêts (NE France) and a new site in Iceland are theoretically studied upon fluid injection and production. Since the Soultz case can be considered the most comprehensive project in the area of enhanced geothermal systems (EGS), it is tailored for the testing of forward modeling techniques that aim at the characterization of fluid dynamics and mechanical properties in any deeply-seated fractured cystalline reservoir [e.g. Held et al., 2014]. We present multi-physics finite element models using the recently developed framework MOOSE (mooseframework.org) that implicitly consider fully-coupled feedback mechanisms of fluid-rock interaction at depth where EGS are located (depth > 5 km), i.e. the effects of dissipative strain softening on chemical reactions and reactive transport [Poulet et al., 2016]. In a first suite of numerical experiments, we show that an accurate simulation of propagation fronts allows studying coupled fluid and heat transport, following preferred pathways, and the transport time of the geothermal fluid between injection and production wells, which is in good agreement with tracer experiments performed inside the natural reservoir. Based on induced seismicity experiments and related damage along boreholes, we concern with borehole instabilities resulting from pore pressure variations and (a)seismic creep in a second series of simulations. To this end, we account for volumetric and deviatoric components, following the approach of Veveakis et al. (2016), and discuss the mechanisms triggering slow earthquakes in the stimulated reservoirs. Our study will allow applying concepts of unconventional geomechanics, which were previously reviewed on a theoretical basis [Regenauer-Lieb et al., 2015], to substantial engineering problems of deep geothermal reservoirs in the future. REFERENCES Held, S., Genter, A., Kohl, T., Kölbel, T., Sausse, J. and Schoenball, M. (2014). Economic evaluation of

  10. Coupled and reduced dimensional modeling of respiratory mechanics during spontaneous breathing.

    Science.gov (United States)

    Ismail, M; Comerford, A; Wall, W A

    2013-11-01

    In this paper, we develop a total lung model based on a tree of 0D airway and acinar models for studying respiratory mechanics during spontaneous breathing. This model utilizes both computer tomography-based geometries and artificially generated lobe-filling airway trees to model the entire conducting region of the lung. Beyond the conducting airways, we develop an acinar model, which takes into account the alveolar tissue resistance, compliance, and the intrapleural pressure. With this methodology, we compare four different 0D models of airway mechanics and determine the best model based on a comparison with a 3D-0D coupled model of the conducting airways; this methodology is possible because the majority of airway resistance is confined to the lower generations, that is, the trachea and the first few bronchial generations. As an example application of the model, we simulate the flow and pressure dynamics under spontaneous breathing conditions, that is, at flow conditions driven purely by pleural space pressure. The results show good agreement, both qualitatively and quantitatively, with reported physiological values. One of the key advantages of this model is the ability to provide insight into lung ventilation in the peripheral regions. This is often crucial because this is where information, specifically for studying diseases and gas exchange, is needed. Thus, the model can be used as a tool for better understanding local peripheral lung mechanics without excluding the upper portions of the lung. This tool will be also useful for in vitro investigations of lung mechanics in both health and disease. Copyright © 2013 John Wiley & Sons, Ltd.

  11. Comprehensive stability analysis of disc brake vibrations including gyroscopic, negative friction slope and mode-coupling mechanisms

    Science.gov (United States)

    Kang, Jaeyoung; Krousgrill, Charles M.; Sadeghi, Farshid

    2009-07-01

    The current study investigates the disc brake squeal by using an annular disc in contact with two pads subject to distributed friction stresses. The disc and pads are modeled as rotating annular and stationary annular sector plates, respectively. Friction stress is described on the deformed disc surface as distributed non-conservative friction-couples and frictional follower forces. From disc doublet-mode and multiple-mode models, the mode-coupling mechanism influenced by disc rotation is examined. In automotive applications, the frictional mode-coupling resulting from friction couple is shown to be the major mechanism for dynamic destabilization, whereas the effects of disc rotation on flutter destabilization are found to be small. On the verge of stop, however, the rotation effects effectively stabilize the steady sliding. This comprehensive brake model has shown that there is a speed corresponding to maximum squeal propensity for each flutter mode.

  12. Numerical model of thermo-mechanical coupling for the tensile failure process of brittle materials

    Science.gov (United States)

    Fu, Yu; Wang, Zhe; Ren, Fengyu; Wang, Daguo

    2017-10-01

    A numerical model of thermal cracking with a thermo-mechanical coupling effect was established. The theory of tensile failure and heat conduction is used to study the tensile failure process of brittle materials, such as rock and concrete under high temperature environment. The validity of the model is verified by thick-wall cylinders with analytical solutions. The failure modes of brittle materials under thermal stresses caused by temperature gradient and different thermal expansion coefficient were studied by using a thick-wall cylinder model and an embedded particle model, respectively. In the thick-wall cylinder model, different forms of cracks induced by temperature gradient were obtained under different temperature boundary conditions. In the embedded particle model, radial cracks were produced in the medium part with lower tensile strength when temperature increased because of the different thermal expansion coefficient. Model results are in good agreement with the experimental results, thereby providing a new finite element method for analyzing the thermal damage process and mechanism of brittle materials.

  13. Numerical model of thermo-mechanical coupling for the tensile failure process of brittle materials

    Directory of Open Access Journals (Sweden)

    Yu Fu

    2017-10-01

    Full Text Available A numerical model of thermal cracking with a thermo-mechanical coupling effect was established. The theory of tensile failure and heat conduction is used to study the tensile failure process of brittle materials, such as rock and concrete under high temperature environment. The validity of the model is verified by thick-wall cylinders with analytical solutions. The failure modes of brittle materials under thermal stresses caused by temperature gradient and different thermal expansion coefficient were studied by using a thick-wall cylinder model and an embedded particle model, respectively. In the thick-wall cylinder model, different forms of cracks induced by temperature gradient were obtained under different temperature boundary conditions. In the embedded particle model, radial cracks were produced in the medium part with lower tensile strength when temperature increased because of the different thermal expansion coefficient. Model results are in good agreement with the experimental results, thereby providing a new finite element method for analyzing the thermal damage process and mechanism of brittle materials.

  14. An Integrative Model of the Cardiovascular System Coupling Heart Cellular Mechanics with Arterial Network Hemodynamics

    Science.gov (United States)

    Kim, Young-Tae; Lee, Jeong Sang; Youn, Chan-Hyun; Choi, Jae-Sung

    2013-01-01

    The current study proposes a model of the cardiovascular system that couples heart cell mechanics with arterial hemodynamics to examine the physiological role of arterial blood pressure (BP) in left ventricular hypertrophy (LVH). We developed a comprehensive multiphysics and multiscale cardiovascular model of the cardiovascular system that simulates physiological events, from membrane excitation and the contraction of a cardiac cell to heart mechanics and arterial blood hemodynamics. Using this model, we delineated the relationship between arterial BP or pulse wave velocity and LVH. Computed results were compared with existing clinical and experimental observations. To investigate the relationship between arterial hemodynamics and LVH, we performed a parametric study based on arterial wall stiffness, which was obtained in the model. Peak cellular stress of the left ventricle and systolic blood pressure (SBP) in the brachial and central arteries also increased; however, further increases were limited for higher arterial stiffness values. Interestingly, when we doubled the value of arterial stiffness from the baseline value, the percentage increase of SBP in the central artery was about 6.7% whereas that of the brachial artery was about 3.4%. It is suggested that SBP in the central artery is more critical for predicting LVH as compared with other blood pressure measurements. PMID:23960442

  15. Pore-scale modeling of hydromechanical coupled mechanics in hydrofracturing process

    Science.gov (United States)

    Chen, Zhiqiang; Wang, Moran

    2017-05-01

    Hydrofracturing is an important technique in petroleum industry to stimulate well production. Yet the mechanism of induced fracture growth is still not fully understood, which results in some unsatisfactory wells even with hydrofracturing treatments. In this work we establish a more accurate numerical framework for hydromechanical coupling, where the solid deformation and fracturing are modeled by discrete element method and the fluid flow is simulated directly by lattice Boltzmann method at pore scale. After validations, hydrofracturing is simulated with consideration on the strength heterogeneity effects on fracture geometry and microfailure mechanism. A modified topological index is proposed to quantify the complexity of fracture geometry. The results show that strength heterogeneity has a significant influence on hydrofracturing. In heterogeneous samples, the fracturing behavior is crack nucleation around the tip of fracture and connection of it to the main fracture, which is usually accompanied by shear failure. However, in homogeneous ones the fracture growth is achieved by the continuous expansion of the crack, where the tensile failure often dominates. It is the fracturing behavior that makes the fracture geometry in heterogeneous samples much more complex than that in homogeneous ones. In addition, higher pore pressure leads to more shear failure events for both heterogeneous and homogeneous samples.

  16. An integrative model of the cardiovascular system coupling heart cellular mechanics with arterial network hemodynamics.

    Science.gov (United States)

    Kim, Young-Tae; Lee, Jeong Sang; Youn, Chan-Hyun; Choi, Jae-Sung; Shim, Eun Bo

    2013-08-01

    The current study proposes a model of the cardiovascular system that couples heart cell mechanics with arterial hemodynamics to examine the physiological role of arterial blood pressure (BP) in left ventricular hypertrophy (LVH). We developed a comprehensive multiphysics and multiscale cardiovascular model of the cardiovascular system that simulates physiological events, from membrane excitation and the contraction of a cardiac cell to heart mechanics and arterial blood hemodynamics. Using this model, we delineated the relationship between arterial BP or pulse wave velocity and LVH. Computed results were compared with existing clinical and experimental observations. To investigate the relationship between arterial hemodynamics and LVH, we performed a parametric study based on arterial wall stiffness, which was obtained in the model. Peak cellular stress of the left ventricle and systolic blood pressure (SBP) in the brachial and central arteries also increased; however, further increases were limited for higher arterial stiffness values. Interestingly, when we doubled the value of arterial stiffness from the baseline value, the percentage increase of SBP in the central artery was about 6.7% whereas that of the brachial artery was about 3.4%. It is suggested that SBP in the central artery is more critical for predicting LVH as compared with other blood pressure measurements.

  17. Numerical modelling of levee stability based on coupled mechanical, thermal and hydrogeological processes

    Directory of Open Access Journals (Sweden)

    Dwornik Maciej

    2016-01-01

    Full Text Available The numerical modelling of coupled mechanical, thermal and hydrogeological processes for a soil levee is presented in the paper. The modelling was performed for a real levee that was built in Poland as a part of the ISMOP project. Only four parameters were changed to build different flood waves: the water level, period of water increase, period of water decrease, and period of low water level after the experiment. Results of numerical modelling shows that it is possible and advisable to calculate simultaneously changes of thermal and hydro-mechanical fields. The presented results show that it is also possible to use thermal sensors in place of more expensive pore pressure sensors, with some limitations. The results of stability analysis show that the levee is less stable when the water level decreases, after which factor of safety decreases significantly. For all flooding wave parameters described in the paper, the levee is very stable and factor of safety variations for any particular stage were not very large.

  18. Multi-beam laser Doppler vibrometry for acoustic landmine detection using airborne and mechanically coupled vibration

    Science.gov (United States)

    Aranchuk, Vyacheslav; Sabatier, James M.; Lal, Amit K.; Hess, Cecil F.; Burgett, Richard D.; O'Neill, Michael

    2005-06-01

    Acoustic-to-seismic coupling-based technology using a multi-beam laser Doppler vibrometer (LDV) as a vibration sensor has proved itself as a potential confirmatory sensor for buried landmine detection. The multi-beam LDV simultaneously measures the vibration of the ground at 16 points spread over a 1-meter line. The multi-beam LDV was used in two modes of operation: stop-and-stare, and continuously scanning beams. The noise floor of measurements in the continuously scanning mode increased with increasing scanning speed. This increase in the velocity noise floor is caused by dynamic speckles. The influence of amplitude and phase fluctuations of the Doppler signal due to dynamic speckles on the phase locked loop (PLL) demodulated output is discussed in the paper. Either airborne sound or mechanical shakers can be used as a source to excite vibration of the ground. A specially-designed loudspeaker array and mechanical shakers were used in the frequency range from 85-2000 Hz to excite vibrations in the ground and elicit resonances in the mine. The efficiency of these two methods of excitation has been investigated and is discussed in the paper. This research is supported by the U. S. Army Research, Development, and Engineering Command, Night, Vision and Electronic Sensors Directorate under Contract DAAB15-02-C-0024.

  19. Microbial community succession mechanism coupling with adaptive evolution of adsorption performance in chalcopyrite bioleaching.

    Science.gov (United States)

    Feng, Shoushuai; Yang, Hailin; Wang, Wu

    2015-09-01

    The community succession mechanism of Acidithiobacillus sp. coupling with adaptive evolution of adsorption performance were systematically investigated. Specifically, the μmax of attached and free cells was increased and peak time was moved ahead, indicating both cell growth of Acidithiobacillus ferrooxidans and Acidithiobacillus thiooxidans was promoted. In the mixed strains system, the domination courses of A. thiooxidans was dramatically shortened from 22th day to 15th day, although community structure finally approached to the normal system. Compared to A. ferrooxidans, more positive effects of adaptive evolution on cell growth of A. thiooxidans were shown in either single or mixed strains system. Moreover, higher concentrations of sulfate and ferric ions indicated that both sulfur and iron metabolism was enhanced, especially of A. thiooxidans. Consistently, copper ion production was improved from 65.5 to 88.5 mg/L. This new adaptive evolution and community succession mechanism may be useful for guiding similar bioleaching processes. Copyright © 2015 Elsevier Ltd. All rights reserved.

  20. CO adsorption, dissociation and coupling formation mechanisms on Fe2C(001) surface

    Science.gov (United States)

    Yu, Xiaohu; Zhang, Xuemei; Meng, Yan; Zhao, Yaoping; Li, Yuan; Xu, Wei; Liu, Zhong

    2018-03-01

    By means of density functional theory calculations and atomic thermodynamics, we systematically investigated the CO adsorption on the Fe2C(001) surface at different coverage. It has been found that CO prefers to adsorb on the surface iron atom at low coverage (1-8 CO); CO prefers to adsorb at the bridge site of Fe and C atoms at high coverage (9-12 CO). Eight CO molecules binding on the Fe2C(001) surface is favorable thermodynamically as indicated by the stepwise adsorption energy. The phase diagram shows that addition of more CO molecules up to a number of 8 is thermodynamically favorable, and that the incremental energy gained by adding one more CO molecule is almost constant up to 4 CO molecules, decreases up to 8 CO molecules, after which it becomes thermodynamically unfavorable to add more CO molecules. Probability distribution of different singe-CO adsorbed states on the Fe2C(001) surface as function of temperature shows that CO dissociation and coupling are least preferred, indicating that carbide mechanism is not dominant in the iron-based Fischer-Tropsch synthesis reaction. The projected density of states (PDOS) was used to analyze the CO adsorption mechanism.

  1. Fluid-structure interaction including volumetric coupling with homogenised subdomains for modeling respiratory mechanics.

    Science.gov (United States)

    Yoshihara, Lena; Roth, Christian J; Wall, Wolfgang A

    2017-04-01

    In this article, a novel approach is presented for combining standard fluid-structure interaction with additional volumetric constraints to model fluid flow into and from homogenised solid domains. The proposed algorithm is particularly interesting for investigations in the field of respiratory mechanics as it enables the mutual coupling of airflow in the conducting part and local tissue deformation in the respiratory part of the lung by means of a volume constraint. In combination with a classical monolithic fluid-structure interaction approach, a comprehensive model of the human lung can be established that will be useful to gain new insights into respiratory mechanics in health and disease. To illustrate the validity and versatility of the novel approach, three numerical examples including a patient-specific lung model are presented. The proposed algorithm proves its capability of computing clinically relevant airflow distribution and tissue strain data at a level of detail that is not yet achievable, neither with current imaging techniques nor with existing computational models. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  2. A Monod-Wyman-Changeux mechanism can explain G protein-coupled receptor (GPCR) allosteric modulation.

    Science.gov (United States)

    Canals, Meritxell; Lane, J Robert; Wen, Adriel; Scammells, Peter J; Sexton, Patrick M; Christopoulos, Arthur

    2012-01-02

    The Monod-Wyman-Changeux (MWC) model was initially proposed to describe the allosteric properties of regulatory enzymes and subsequently extended to receptors. Yet despite GPCRs representing the largest family of receptors and drug targets, no study has systematically evaluated the MWC mechanism as it applies to GPCR allosteric ligands. We reveal how the recently described allosteric modulator, benzyl quinolone carboxylic acid (BQCA), behaves according to a strict, two-state MWC mechanism at the M1 muscarinic acetylcholine receptor (mAChR). Despite having a low affinity for the M1 mAChR, BQCA demonstrated state dependence, exhibiting high positive cooperativity with orthosteric agonists in a manner that correlated with efficacy but negative cooperativity with inverse agonists. The activity of BQCA was significantly increased at a constitutively active M1 mAChR but abolished at an inactive mutant. Interestingly, BQCA possessed intrinsic signaling efficacy, ranging from near-quiescence to full agonism depending on the coupling efficiency of the chosen intracellular pathway. This latter cellular property also determined the difference in magnitude of positive cooperativity between BQCA and the orthosteric agonist, carbachol, across pathways. The lack of additional, pathway-biased, allosteric modulation by BQCA was confirmed in genetically engineered yeast strains expressing different chimeras between the endogenous yeast G(pa1) protein and human Gα subunits. These findings define a chemical biological framework that can be applied to the study and classification of allosteric modulators across different GPCR families.

  3. Diffusive coupling can discriminate between similar reaction mechanisms in an allosteric enzyme system

    Directory of Open Access Journals (Sweden)

    Nicola Ernesto M

    2010-11-01

    Full Text Available Abstract Background A central question for the understanding of biological reaction networks is how a particular dynamic behavior, such as bistability or oscillations, is realized at the molecular level. So far this question has been mainly addressed in well-mixed reaction systems which are conveniently described by ordinary differential equations. However, much less is known about how molecular details of a reaction mechanism can affect the dynamics in diffusively coupled systems because the resulting partial differential equations are much more difficult to analyze. Results Motivated by recent experiments we compare two closely related mechanisms for the product activation of allosteric enzymes with respect to their ability to induce different types of reaction-diffusion waves and stationary Turing patterns. The analysis is facilitated by mapping each model to an associated complex Ginzburg-Landau equation. We show that a sequential activation mechanism, as implemented in the model of Monod, Wyman and Changeux (MWC, can generate inward rotating spiral waves which were recently observed as glycolytic activity waves in yeast extracts. In contrast, in the limiting case of a simple Hill activation, the formation of inward propagating waves is suppressed by a Turing instability. The occurrence of this unusual wave dynamics is not related to the magnitude of the enzyme cooperativity (as it is true for the occurrence of oscillations, but to the sensitivity with respect to changes of the activator concentration. Also, the MWC mechanism generates wave patterns that are more stable against long wave length perturbations. Conclusions This analysis demonstrates that amplitude equations, which describe the spatio-temporal dynamics near an instability, represent a valuable tool to investigate the molecular effects of reaction mechanisms on pattern formation in spatially extended systems. Using this approach we have shown that the occurrence of inward

  4. Vinculin promotes cell spreading by mechanically coupling integrins to the cytoskeleton

    Science.gov (United States)

    Ezzell, R. M.; Goldmann, W. H.; Wang, N.; Parasharama, N.; Ingber, D. E.

    1997-01-01

    Mouse F9 embryonic carcinoma 5.51 cells that lack the cytoskeletal protein vinculin spread poorly on extracellular matrix compared with wild-type F9 cells or two vinculin-transfected clones (5.51Vin3 and Vin4; Samuels et al., 1993, J. Cell Biol. 121, 909-921). In the present study, we used this model system to determine how the presence of vinculin promotes cytoskeletal alterations and associated changes in cell shape. Microscopic analysis of cell spreading at early times, revealed that 5.51 cells retained the ability to form filopodia; however, they could not form lamellipodia, assemble stress fibers, or efficiently spread over the culture substrate. Detergent (Triton X-100) studies revealed that these major differences in cell morphology and cytoskeletal organization did not result from differences in levels of total polymerized or cross-linked actin. Biochemical studies showed that 5.51 cells, in addition to lacking vinculin, exhibited slightly reduced levels of alpha-actinin and paxillin in their detergent-insoluble cytoskeleton. The absence of vinculin correlated with a decrease in the mechanical stiffness of the integrin-cytoskeleton linkage, as measured using cell magnetometry. Furthermore, when vinculin was replaced by transfection in 5.51Vin3 and 5.51Vin4 cells, the levels of cytoskeletal-associated alpha-actinin and paxillin, the efficiency of transmembrane mechanical coupling, and the formation of actin stress fibers were all restored to near wild-type levels. These findings suggest that vinculin may promote cell spreading by stabilizing focal adhesions and transferring mechanical stresses that drive cytoskeletal remodeling, rather than by altering the total level of actin polymerization or cross-linking.

  5. Methods and Mechanisms for Cross-Electrophile Coupling of Csp2 Halides with Alkyl Electrophiles

    OpenAIRE

    Weix, Daniel J.

    2015-01-01

    Conspectus Cross-electrophile coupling, the cross-coupling of two different electrophiles, avoids the need for preformed carbon nucleophiles, but development of general methods has lagged behind cross-coupling and C?H functionalization. A central reason for this slow development is the challenge of selectively coupling two substrates that are alike in reactivity. This Account describes the discovery of generally cross-selective reactions of aryl halides and acyl halides with alkyl halides, th...

  6. On the vibron dressing in the one-dimensional macromolecular chains caused by the interaction with acoustic phonon modes

    CERN Document Server

    Cevizovic, Dalibor; Galovic, Slobodanka; Ivic, Zoran

    2012-01-01

    We present a study of the physical properties of the vibrational excitation in the one-dimensional macromolecular chains, caused by the interaction with acoustical phonon modes. The influence of the temperature and the basic system parameters on the vibron dressing has been analyzed by employing the simple mean--field approach based on the variational extension of the Lang--Firsov unitary transformation. Applied approach predicts a region in system parameter space where it is possible of the coexistence of the partially dressed (light and mobile) and fully dressed (immobile) vibron states. We found that the boundary of this region depends on system temperature and type of bond among structure elements in macromolecular chain.

  7. Coupled thermo-hydro-mechanical modeling of heat extraction from the Tattapani geothermal field, India

    Science.gov (United States)

    Nand Pandey, Sachchida; Vishal, Vikram

    2017-04-01

    Modeling of coupled thermo-hydro-mechanical processes in enhanced geothermal systems is presented using the finite element method of modeling for a 3-D domain. The reservoir consists of a single horizontal fracture surrounded by low permeable rock matrix. The flow is imposed on a fracture plane, consisting of a doublet system. The reservoir rock mechanical properties were taken from the field data of the Tattapani geothermal field, India. We investigate the effects of injection temperature and mass flow rate on the energy output. The results indicate that temperature and pressure changes within the reservoirs occur due to injection of cold water. The temperature drop and fluid overpressure inside the reservoirs/fracture affect the transport properties of the fracture. The spatial-temporal variations of fracture aperture inside the reservoir greatly impact the thermal drawdown and therefore net energy output. The results showed that maximum aperture evolution occurs near the injection zone than the production zone. The fracture aperture evolution is a result of combined effects of thermal stress and fluid overpressure inside the fracture. The fracture opening reduces the injection pressure required to circulate the fixed volume of water. The effects of the injection temperature on heat extraction were also analyzed under different reservoir formations. The results indicate that reservoir permeability plays a significant role on heat extraction, highlighting the important effect of water losses. For each factor, it is concluded that thermal breakthrough primarily depends on injection temperate, mass flow rate, reservoir permeability and well distances. The results of this study can help in choosing the operational parameters for successful operation of geothermal system. The study will also be helpful to optimize the EGS performance under varying reservoir conditions.

  8. Experimental evaluation of analyte excitation mechanisms in the inductively coupled plasma

    Science.gov (United States)

    Lehn, Scott A.; Hieftje, Gary M.

    2003-10-01

    The inductively coupled plasma (ICP) is a justifiably popular source for atomic emission spectrometry. However, despite its popularity, the ICP is still only partially understood. Even the mechanisms of analyte excitation remain unclear; some energy levels are quite clearly populated by charge transfer while others might be populated by electron-ion recombination, by electron impact, or by Penning processes. Distinguishing among these alternatives is possible by means of a steady-state kinetics approach that examines correlations between the emission of a selected atom, ion, or level and the local number densities of species assumed to produce the excitation. In an earlier investigation, strong correlations were found between either calcium atom or ion emission and selected combinations of calcium atom or ion number densities and electron number densities in the plasma. However, all radially resolved data employed in the earlier study were produced from Abel inversion and from measurements that were crude by today's standards. Now, by means of tomographic imaging, laser-saturated atomic fluorescence, and Thomson and Rayleigh scattering, it is possible to measure the required radially resolved data without Abel inversion and with far greater fidelity. The correlations previously studied for calcium have been investigated with these more reliable data. Ion-electron recombination, either radiative or with argon as a third body, was determined to be the most likely excitation mechanism for calcium atom, while electron impact appeared to be the most important process to produce excite-state calcium ions. These results were consistent with the previous study. However, the present study suggests that collisional deactivation, rather than radiative decay, is the most likely mode of returning both calcium atoms and ions to the ground state.

  9. Coupling between chemical degradation and mechanical behaviour of leached concrete; Couplage degradation chimique - comportement en compression du beton

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, V.H

    2005-10-15

    This work is in the context of the long term behavior of concrete employed in radioactive waste disposal. The objective is to study the coupled chemo-mechanical modelling of concrete. In the first part of this contribution, experimental investigations are described where the effects of the calcium leaching process of concrete on its mechanical properties are highlighted. An accelerated method has been chosen to perform this leaching process by using an ammonium nitrate solution. In the second part, we present a coupled phenomenological chemo-mechanical model that represents the degradation of concrete materials. On one hand, the chemical behavior is described by the simplified calcium leaching approach of cement paste and mortar. Then a homogenization approach using the asymptotic development is presented to take into account the influence of the presence of aggregates in concrete. And on the other hand, the mechanical part of the modelling is given. Here continuum damage mechanics is used to describe the mechanical degradation of concrete. The growth of inelastic strains observed during the mechanical tests is describes by means of a plastic like model. The model is established on the basis of the thermodynamics of irreversible processes framework. The coupled nonlinear problem at hand is addressed within the context of the finite element method. Finally, numerical simulations are compared with the experimental results for validation. (author)

  10. Mechanisms of Lipid Scrambling by the G Protein-Coupled Receptor Opsin.

    Science.gov (United States)

    Morra, Giulia; Razavi, Asghar M; Pandey, Kalpana; Weinstein, Harel; Menon, Anant K; Khelashvili, George

    2017-12-18

    Several class-A G protein-coupled receptor (GPCR) proteins act as constitutive phospholipid scramblases catalyzing the transbilayer translocation of >10,000 phospholipids per second when reconstituted into synthetic vesicles. To address the molecular mechanism by which these proteins facilitate rapid lipid scrambling, we carried out large-scale ensemble atomistic molecular dynamics simulations of the opsin GPCR. We report that, in the process of scrambling, lipid head groups traverse a dynamically revealed hydrophilic pathway in the region between transmembrane helices 6 and 7 of the protein while their hydrophobic tails remain in the bilayer environment. We present quantitative kinetic models of the translocation process based on Markov State Model analysis. As key residues on the lipid translocation pathway are conserved within the class-A GPCR family, our results illuminate unique aspects of GPCR structure and dynamics while providing a rigorous basis for the design of variants of these proteins with defined scramblase activity. Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. Molecular Mechanism of Selectivity among G Protein-Coupled Receptor Kinase 2 Inhibitors

    Energy Technology Data Exchange (ETDEWEB)

    Thal, David M.; Yeow, Raymond Y.; Schoenau, Christian; Huber, Jochen; Tesmer, John J.G. (Sanofi); (Michigan)

    2012-07-11

    G protein-coupled receptors (GPCRs) are key regulators of cell physiology and control processes ranging from glucose homeostasis to contractility of the heart. A major mechanism for the desensitization of activated GPCRs is their phosphorylation by GPCR kinases (GRKs). Overexpression of GRK2 is strongly linked to heart failure, and GRK2 has long been considered a pharmaceutical target for the treatment of cardiovascular disease. Several lead compounds developed by Takeda Pharmaceuticals show high selectivity for GRK2 and therapeutic potential for the treatment of heart failure. To understand how these drugs achieve their selectivity, we determined crystal structures of the bovine GRK2-G{beta}{gamma} complex in the presence of two of these inhibitors. Comparison with the apoGRK2-G{beta}{gamma} structure demonstrates that the compounds bind in the kinase active site in a manner similar to that of the AGC kinase inhibitor balanol. Both balanol and the Takeda compounds induce a slight closure of the kinase domain, the degree of which correlates with the potencies of the inhibitors. Based on our crystal structures and homology modeling, we identified five amino acids surrounding the inhibitor binding site that we hypothesized could contribute to inhibitor selectivity. However, our results indicate that these residues are not major determinants of selectivity among GRK subfamilies. Rather, selectivity is achieved by the stabilization of a unique inactive conformation of the GRK2 kinase domain.

  12. Indian monsoon and the elevated-heat-pump mechanism in a coupled aerosol-climate model

    Science.gov (United States)

    D'Errico, Miriam; Cagnazzo, Chiara; Fogli, Pier Giuseppe; Lau, William K. M.; von Hardenberg, Jost; Fierli, Federico; Cherchi, Annalisa

    2015-09-01

    A coupled aerosol-atmosphere-ocean-sea ice climate model is used to explore the interaction between aerosols and the Indian summer monsoon precipitation on seasonal-to-interannual time scales. Results show that when increased aerosol loading is found on the Himalayas slopes in the premonsoon period (April-May), intensification of early monsoon rainfall over India and increased low-level westerly flow follow, in agreement with the elevated-heat-pump mechanism. The increase in rainfall during the early monsoon season has a cooling effect on the land surface. In the same period, enhanced surface cooling may also be amplified through solar dimming by more cloudiness and aerosol loading, via increased dust transported by low-level westerly flow. The surface cooling causes subsequent reduction in monsoon rainfall in July-August over India. The time-lagged nature of the reasonably realistic response of the model to aerosol forcing suggests that absorbing aerosols, besides their potential key roles in impacting monsoon water cycle and climate, may influence the seasonal variability of the Indian summer monsoon.

  13. A Coupled Thermo-Hydro-Mechanical Model of Jointed Hard Rock for Compressed Air Energy Storage

    Directory of Open Access Journals (Sweden)

    Xiaoying Zhuang

    2014-01-01

    Full Text Available Renewable energy resources such as wind and solar are intermittent, which causes instability when being connected to utility grid of electricity. Compressed air energy storage (CAES provides an economic and technical viable solution to this problem by utilizing subsurface rock cavern to store the electricity generated by renewable energy in the form of compressed air. Though CAES has been used for over three decades, it is only restricted to salt rock or aquifers for air tightness reason. In this paper, the technical feasibility of utilizing hard rock for CAES is investigated by using a coupled thermo-hydro-mechanical (THM modelling of nonisothermal gas flow. Governing equations are derived from the rules of energy balance, mass balance, and static equilibrium. Cyclic volumetric mass source and heat source models are applied to simulate the gas injection and production. Evaluation is carried out for intact rock and rock with discrete crack, respectively. In both cases, the heat and pressure losses using air mass control and supplementary air injection are compared.

  14. Partitioned fluid-solid coupling for cardiovascular blood flow: left-ventricular fluid mechanics.

    Science.gov (United States)

    Krittian, Sebastian; Janoske, Uwe; Oertel, Herbert; Böhlke, Thomas

    2010-04-01

    We present a 3D code-coupling approach which has been specialized towards cardiovascular blood flow. For the first time, the prescribed geometry movement of the cardiovascular flow model KaHMo (Karlsruhe Heart Model) has been replaced by a myocardial composite model. Deformation is driven by fluid forces and myocardial response, i.e., both its contractile and constitutive behavior. Whereas the arbitrary Lagrangian-Eulerian formulation (ALE) of the Navier-Stokes equations is discretized by finite volumes (FVM), the solid mechanical finite elasticity equations are discretized by a finite element (FEM) approach. Taking advantage of specialized numerical solution strategies for non-matching fluid and solid domain meshes, an iterative data-exchange guarantees the interface equilibrium of the underlying governing equations. The focus of this work is on left-ventricular fluid-structure interaction based on patient-specific magnetic resonance imaging datasets. Multi-physical phenomena are described by temporal visualization and characteristic FSI numbers. The results gained show flow patterns that are in good agreement with previous observations. A deeper understanding of cavity deformation, blood flow, and their vital interaction can help to improve surgical treatment and clinical therapy planning.

  15. Jet-cooled vibronic spectroscopy of potential intermediates along the pathway to PAH: phenylcyclopenta-1,3-diene.

    Science.gov (United States)

    Newby, Josh J; Liu, Ching-Ping; Müller, Christian W; Zwier, Timothy S

    2009-10-01

    The vibronic excitation spectrum of phenylcyclopenta-1,3-diene (PCP3D) has been recorded in a supersonic expansion using resonant-two-photon ionization (R2PI) and laser-induced fluorescence (LIF) techniques. The spectrum is dominated by the S(0)-S(1) origin transition (31,739 cm(-1)), with several low-frequency vibronic bands in the first 400 cm(-1), followed by a sharp cut-off in intensity due to turn-on of a non-radiative process. Single vibronic level fluorescence (SVLF) spectra were recorded for the S(1) origin and several vibronic bands of PCP3D. The excitation and emission spectra show that the molecule is planar with C(s) symmetry in both the ground and excited states. Torsional potentials were simulated from the observed torsional structure in the excitation and emission spectra. The S(0) potential (V(2) = 1237 cm(-1), V(4) = -256 cm(-1)) is associated with a flat-bottomed potential supporting large inter-ring angular changes with little cost in energy (+/-36 degrees at 200 cm(-1)), with a barrier of 1237 cm(-1) at the perpendicular geometry. The S(1) potential is much stiffer about the planar geometry, with a calculated barrier five times larger than in S(0) (V(2) = 6732 cm(-1), V(4) = -477 cm(-1)). Based on the torsional assignments, weak bands in the same frequency region assigned earlier to the structural isomer phenylcyclopenta-1,4-diene [J. J. Newby, J. A. Stearns, C. P. Liu and T. S. Zwier, J. Phys. Chem. A, 2007, 111, 10914-10927] have been re-assigned as hot bands arising from v'' = 1 in the inter-ring torsion, nu(57).

  16. Vibronic intensities for Er{sup 3+} in Cs{sub 2} NaErCl{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Acevedo, R.; Navarro, G. [Departamento de Quimica Basica, Facultad de Ciencias Fisicas y Matematicas, Universidad de Chile, Beauchef 850, Casilla 2777, Santiago (Chile); Meruane, T. [Universidad Metropolitana de Ciencias y Educacion, Av. Jose Pedro Alessandri 774, Casilla 147-C Santiago (Chile)

    2001-07-01

    In this current study, we have undertaken vibronic intensity calculations for the absorptions (({sup 4}I{sub 15/2}) {gamma}{sub k}) {yields} (({sup 4}I{sub 13/2}) {gamma}{sub l}) of the Er{sup 3+} in the Cs{sub 2}NaErCl{sub 6} elpasolite type system. This system is extremely complicated to handle from both a theoretical and an experimental viewpoints. This theoretical work shows that over an energy range of about 400 cm{sup -1}, a substantial amount of transitions are likely to take place (about 100 transitions; twenty five of them are magnetic dipole allowed and seventy five are vibronically allowed). It is then a formidable task to identify and assign all of these transitions in a non-ambiguous way. Also the experimental evidence available for these absorptions is related to a total of about twenty lines in the luminescence spectrum of this system. The spectrum itself is very challenging and the superposition of spectral features is most likely to occur. A careful analysis of the calculated vibronic intensities and overall oscillator strengths for the various transitions indicates that the current model used is both flexible and appropriate to deal with this kind of systems. In a forthcoming paper, we will examine the rather unusual high intensity associated with the (({sup 4}I{sub 15/2}) {gamma}{sub k}) {yields} (({sup 4}S{sub 3/2}) {gamma}{sub l}) excitations. (Author)

  17. Relativistic coupling of internal and centre of mass dynamics in classical and simple bound quantum mechanical systems

    Science.gov (United States)

    E Krause, Dennis; Lee, Inbum

    2017-07-01

    Although special relativity and quantum mechanics revolutionised physics in the early 20th century, the consequences of combining these two theories are still being explored a hundred years later, usually using the formidable theoretical machinery of quantum field theory. However, a formalism accessible to undergraduates has been recently developed which shows how the centre of mass and internal dynamics of classical and quantum systems is relativistically coupled with interesting consequences. Here we explore some of the implications of this coupling, first classically, where we find that the dynamics of the system is time dilated when moving relative to another inertial frame. We then apply the dynamics to a quantum 2-level atom bound in a one-dimensional infinite potential well, and show that the coupling produces collapses and revivals in quantum interference. This example provides an illustration of how the combination of special relativity and quantum mechanics can be studied in situations familiar to most undergraduates.

  18. A cortically-inspired model for inverse kinematics computation of a humanoid finger with mechanically coupled joints.

    Science.gov (United States)

    Gentili, Rodolphe J; Oh, Hyuk; Kregling, Alissa V; Reggia, James A

    2016-05-19

    The human hand's versatility allows for robust and flexible grasping. To obtain such efficiency, many robotic hands include human biomechanical features such as fingers having their two last joints mechanically coupled. Although such coupling enables human-like grasping, controlling the inverse kinematics of such mechanical systems is challenging. Here we propose a cortical model for fine motor control of a humanoid finger, having its two last joints coupled, that learns the inverse kinematics of the effector. This neural model functionally mimics the population vector coding as well as sensorimotor prediction processes of the brain's motor/premotor and parietal regions, respectively. After learning, this neural architecture could both overtly (actual execution) and covertly (mental execution or motor imagery) perform accurate, robust and flexible finger movements while reproducing the main human finger kinematic states. This work contributes to developing neuro-mimetic controllers for dexterous humanoid robotic/prosthetic upper-extremities, and has the potential to promote human-robot interactions.

  19. New Science ang technology development about CSES and LAIC coupling mechanism

    Science.gov (United States)

    Zhang, X.; Zhao, S.; Zhou, C.; Ren, Z.; Wu, Y.

    2016-12-01

    China CSES satellite will be launched in 2017. There are eight scientific payloads onboard. In order to bring them into full play, some new technologies and science have been developed in data processing and LAIC coupling mechanism. Based on the GPS constellation, the assimilation model of ionosphere on Ne has been developed by using EOF method., where E and F layer have been calculated separately under different coordinate systems. Furthermore, the Hall and Pederson conductivity have been obtained at the altitude of 90-500km. By using the TBB receiver data, the ionospheric tomography technology has been developed by employing the methods of Truncated Singular Value Decomposition, Spherical Function and Empirical Orthogonal Function (EOF). On the basis of beacon receiver data in China, the Ne profiles along the observing links have been built up, and their temporal features have been studied. The full wave propagation model of VLF radio waves has been improved, and the two-dimensional calculating results are displayed to reveal the spatial distribution features of these radio waves. The actual observation on DEMETER satellite of ground transmitters is compared with the 2D theoretical results, and their consistence verifies the reliability of the model. By emitting the high power HF signals into the space, one can disturb and cause the heating phenomena in lower and topside ionosphere. Three heating events have been chosen out in SURA-DEMETER experiments. Based on the Ohmic heating theory, a 3D model has been constructed to simulate the heating process, in which the disturbed amplitudes in Ne are close to the actual observing under different ionospheric state. In the LAIC model related to earthquake research, the DC electric field coupling model has been paid more attention in recent years.Some simultaneous variation phenomena have been obtained around earthquakes. To explain these disturbances, the electric field model is suggested and improved, in which the

  20. An application of nonlinear supratransmission to the propagation of binary signals in weakly damped, mechanical systems of coupled oscillators

    Energy Technology Data Exchange (ETDEWEB)

    Macias-Diaz, J.E. [Departamento de Matematicas y Fisica, Universidad Autonoma de Aguascalientes, Aguascalientes, Ags. 20100 (Mexico) and Department of Physics, University of New Orleans, New Orleans, LA 70148 (United States)]. E-mail: jemacias@correo.uaa.mx; Puri, A. [Department of Physics, University of New Orleans, New Orleans, LA 70148 (United States)]. E-mail: apuri@uno.edu

    2007-07-02

    In the present Letter, we simulate the propagation of binary signals in semi-infinite, mechanical chains of coupled oscillators harmonically driven at the end, by making use of the recently discovered process of nonlinear supratransmission. Our numerical results-which are based on a brand-new computational technique with energy-invariant properties-show an efficient and reliable transmission of information.

  1. Chemo-Mechanical Coupling in Curing and Material-Interphase Evolution in Multi-Constituent Materials (Preprint)

    Science.gov (United States)

    2017-09-11

    maximization of the rate of entropy production constraint, considering anisotropic effective reaction rates and the limits of diffusion- dominated...anisotropic effective reaction rates accompanied with an anisotropic tensor that provides coupling of chemical reaction and mechanical stresses. In this...a function of the reaction Γ . This function can also be developed based on the experimentally obtained density versus amine concentration plot for

  2. Thermal mechanically coupled finite element analysis in metal-forming processes

    NARCIS (Netherlands)

    van der Lugt, J.; Huetink, Han

    1986-01-01

    A combined Eulerian-Lagrangian finite element formulation is presented for the analysis of metal-forming, coupled with thermal effects. The procedure developed involves incrementally solving a coupled set of equations for both the displacement and the temperature. The material properties may be

  3. Influence of weak vibrational-electronic couplings on 2D electronic spectra and inter-site coherence in weakly coupled photosynthetic complexes

    Energy Technology Data Exchange (ETDEWEB)

    Monahan, Daniele M.; Whaley-Mayda, Lukas; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States); Ishizaki, Akihito [Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8585 (Japan)

    2015-08-14

    Coherence oscillations measured in two-dimensional (2D) electronic spectra of pigment-protein complexes may have electronic, vibrational, or mixed-character vibronic origins, which depend on the degree of electronic-vibrational mixing. Oscillations from intrapigment vibrations can obscure the inter-site coherence lifetime of interest in elucidating the mechanisms of energy transfer in photosynthetic light-harvesting. Huang-Rhys factors (S) for low-frequency vibrations in Chlorophyll and Bacteriochlorophyll are quite small (S ≤ 0.05), so it is often assumed that these vibrations influence neither 2D spectra nor inter-site coherence dynamics. In this work, we explore the influence of S within this range on the oscillatory signatures in simulated 2D spectra of a pigment heterodimer. To visualize the inter-site coherence dynamics underlying the 2D spectra, we introduce a formalism which we call the “site-probe response.” By comparing the calculated 2D spectra with the site-probe response, we show that an on-resonance vibration with Huang-Rhys factor as small as S = 0.005 and the most strongly coupled off-resonance vibrations (S = 0.05) give rise to long-lived, purely vibrational coherences at 77 K. We moreover calculate the correlation between optical pump interactions and subsequent entanglement between sites, as measured by the concurrence. At 77 K, greater long-lived inter-site coherence and entanglement appear with increasing S. This dependence all but vanishes at physiological temperature, as environmentally induced fluctuations destroy the vibronic mixing.

  4. Aging and estrogen status: a possible endothelium-dependent vascular coupling mechanism in bone remodeling.

    Directory of Open Access Journals (Sweden)

    Rhonda D Prisby

    Full Text Available Bone loss with aging and menopause may be linked to vascular endothelial dysfunction. The purpose of the study was to determine whether putative modifications in endothelium-dependent vasodilation of the principal nutrient artery (PNA of the femur are associated with changes in trabecular bone volume (BV/TV with altered estrogen status in young (6 mon and old (24 mon female Fischer-344 rats. Animals were divided into 6 groups: 1 young intact, 2 old intact, 3 young ovariectomized (OVX, 4 old OVX, 5 young OVX plus estrogen replacement (OVX+E2, and 6 old OVX+E2. PNA endothelium-dependent vasodilation was assessed in vitro using acetylcholine. Trabecular bone volume of the distal femoral metaphysis was determined by microCT. In young rats, vasodilation was diminished by OVX and restored with estrogen replacement (intact, 82±7; OVX, 61±9; OVX+E2, 90±4%, which corresponded with similar modifications in BV/TV (intact, 28.7±1.6; OVX, 16.3±0.9; OVX+E2, 25.7±1.4%. In old animals, vasodilation was unaffected by OVX but enhanced with estrogen replacement (intact, 55±8; OVX, 59±7; OVX+E2, 92±4%. Likewise, modifications in BV/TV followed the same pattern (intact, 33.1±1.6; OVX, 34.4±3.7; OVX+E2, 42.4±2.1%. Furthermore, in old animals with low endogenous estrogen (i.e., intact and old OVX, vasodilation was correlated with BV/TV (R(2 = 0.630; P<0.001. These data demonstrate parallel effects of estrogen on vascular endothelial function and BV/TV, and provide for a possible coupling mechanism linking endothelium-dependent vasodilation to bone remodeling.

  5. Promotion of enzyme flexibility by dephosphorylation and coupling to the catalytic mechanism of a phosphohexomutase.

    Science.gov (United States)

    Lee, Yingying; Villar, Maria T; Artigues, Antonio; Beamer, Lesa J

    2014-02-21

    The enzyme phosphomannomutase/phosphoglucomutase (PMM/PGM) from Pseudomonas aeruginosa catalyzes an intramolecular phosphoryl transfer across its phosphosugar substrates, which are precursors in the synthesis of exoproducts involved in bacterial virulence. Previous structural studies of PMM/PGM have established a key role for conformational change in its multistep reaction, which requires a dramatic 180° reorientation of the intermediate within the active site. Here hydrogen-deuterium exchange by mass spectrometry and small angle x-ray scattering were used to probe the conformational flexibility of different forms of PMM/PGM in solution, including its active, phosphorylated state and the unphosphorylated state that occurs transiently during the catalytic cycle. In addition, the effects of ligand binding were assessed through use of a substrate analog. We found that both phosphorylation and binding of ligand produce significant effects on deuterium incorporation. Phosphorylation of the conserved catalytic serine has broad effects on residues in multiple domains and is supported by small angle x-ray scattering data showing that the unphosphorylated enzyme is less compact in solution. The effects of ligand binding are generally manifested near the active site cleft and at a domain interface that is a site of conformational change. These results suggest that dephosphorylation of the enzyme may play two critical functional roles: a direct role in the chemical step of phosphoryl transfer and secondly through propagation of structural flexibility. We propose a model whereby increased enzyme flexibility facilitates the reorientation of the reaction intermediate, coupling changes in structural dynamics with the unique catalytic mechanism of this enzyme.

  6. Promotion of Enzyme Flexibility by Dephosphorylation and Coupling to the Catalytic Mechanism of a Phosphohexomutase*

    Science.gov (United States)

    Lee, Yingying; Villar, Maria T.; Artigues, Antonio; Beamer, Lesa J.

    2014-01-01

    The enzyme phosphomannomutase/phosphoglucomutase (PMM/PGM) from Pseudomonas aeruginosa catalyzes an intramolecular phosphoryl transfer across its phosphosugar substrates, which are precursors in the synthesis of exoproducts involved in bacterial virulence. Previous structural studies of PMM/PGM have established a key role for conformational change in its multistep reaction, which requires a dramatic 180° reorientation of the intermediate within the active site. Here hydrogen-deuterium exchange by mass spectrometry and small angle x-ray scattering were used to probe the conformational flexibility of different forms of PMM/PGM in solution, including its active, phosphorylated state and the unphosphorylated state that occurs transiently during the catalytic cycle. In addition, the effects of ligand binding were assessed through use of a substrate analog. We found that both phosphorylation and binding of ligand produce significant effects on deuterium incorporation. Phosphorylation of the conserved catalytic serine has broad effects on residues in multiple domains and is supported by small angle x-ray scattering data showing that the unphosphorylated enzyme is less compact in solution. The effects of ligand binding are generally manifested near the active site cleft and at a domain interface that is a site of conformational change. These results suggest that dephosphorylation of the enzyme may play two critical functional roles: a direct role in the chemical step of phosphoryl transfer and secondly through propagation of structural flexibility. We propose a model whereby increased enzyme flexibility facilitates the reorientation of the reaction intermediate, coupling changes in structural dynamics with the unique catalytic mechanism of this enzyme. PMID:24403075

  7. Low-frequency, broadband vibration energy harvester using coupled oscillators and frequency up-conversion by mechanical stoppers

    Science.gov (United States)

    Dechant, Eduard; Fedulov, Feodor; Chashin, Dmitrii V.; Fetisov, Leonid Y.; Fetisov, Yuri K.; Shamonin, Mikhail

    2017-06-01

    The frequencies of ambient vibrations are often low (below 30 Hz). A broadband (3 dB bandwidth is larger than 10 Hz at an acceleration amplitude of 9.81 m s-2) vibration based energy harvester is proposed for transducing mechanical energy at such low frequencies into electrical energy. The mechanical setup converts low frequency mechanical vibrations into high frequency resonance oscillations of the transducer. This conversion is done by mechanical impacts on two mechanical stoppers. The originality of the presented design is that both low-frequency and high-frequency oscillators are permanently mechanically coupled. In the equivalent mechanical circuit, this coupling is achieved by connecting the ends of the stiff spring to both seismic masses, whereas one seismic mass (collison member) is also attached to the soft spring used as the constitutive element of a low-frequency oscillator. Further, both mechanical oscillators are not realized as conventional cantilever beams. In particular, the high frequency oscillator with the natural frequency of 340 Hz is a disc-shaped diaphragm with attached piezoelectric elements and a seismic mass. It is shown that it is possible to convert mechanical vibrations with acceleration amplitude of 9.81 m s-2 in the region between approximately 7 and 25 Hz into electrical power larger than 0.1 mW with the maximum value of 0.8 mW. A simplified mathematical model based on piecewise linear coupled oscillators shows good agreement with experimental results. The ways to enhance the performance of the harvester and improve agreement with experiments are discussed.

  8. Evaluation of a new Implicit Coupling Algorithm for the Partitioned Fluid-Structure Interaction Simulation of Bileaflet Mechanical Heart Valves

    Science.gov (United States)

    Annerel, Sebastiaan; Degroote, Joris; Claessens, Tom; Vierendeels, Jan

    2010-06-01

    We present a newly developed Fluid-Structure Interaction coupling algorithm to simulate Bileaflet Mechanical Heart Valves dynamics in a partitioned way. The coupling iterations between the flow solver and the leaflet motion solver are accelerated by using the Jacobian with the derivatives of the pressure and viscous moments acting on the leaflets with respect to the leaflet acceleration. This Jacobian is used in the leaflet motion solver when new positions of the leaflets are computed during the coupling iterations. The Jacobian is numerically derived from the flow solver by applying leaflet perturbations. Instead of calculating this Jacobian every time step, the Jacobian is extrapolated from previous time steps and a recalculation of the Jacobian is only done when needed. The efficiency of our new algorithm is subsequently compared to existing algorithms which use fixed relaxation and dynamic Aitken Δ2 relaxation in the coupling iterations when the new positions of the leaflets are computed. Results show that dynamic Aitken Δ2 relaxation outperforms fixed relaxation. Moreover, during the opening phase of the valve, our new algorithm needs fewer subiterations per time step to achieve convergence than the method with Aitken Δ2 relaxation. Thus, our newly developed FSI coupling scheme outperforms the existing coupling schemes.

  9. Mechanical performance experiments on rock and cement, casing residual stress evaluation in the thermal recovery well based on thermal-structure coupling

    National Research Council Canada - National Science Library

    Chen, Yong; Peng, Xu; Yu, Hao

    2017-01-01

    .... In this paper, mechanical performance experiments on rock and cement are carried out first, and then a finite element mechanical model of thermal recovery wellbore based on thermal-structure coupling is established...

  10. Coupled thermo-hydro-mechanical experiment at Kamaishi mine. Technical note 15-99-02. Experimental results

    Energy Technology Data Exchange (ETDEWEB)

    Chijimatsu, Masakazu; Sugita, Yutaka; Fujita, Tomoo [Tokai Works, Waste Management and Fuel Cycle Research Center, Waste Isolation Research Division, Barrier Performance Group, Japan Nuclear Cycle Development Inst., Tokai, Ibaraki (Japan); Amemiya, Kiyoshi [Hazama Corp., Tokyo (Japan)

    1999-07-01

    It is an important part of the near field performance assessment of nuclear waste disposal to evaluate coupled thermo-hydro-mechanical (T-H-M) phenomena, e.g., thermal effects on groundwater flow through rock matrix and water seepage into the buffer material, the generation of swelling pressure of the buffer material, and thermal stresses potentially affecting porosity and fracture apertures of the rock. An in-situ T-H-M experiment named Engineered Barrier Experiment' has been conducted at the Kamaishi Mine, of which host rock is granodiorite, in order to establish conceptual models of the coupled T-H-M processes and to build confidence in mathematical and computer codes. In 1995, fourteen boreholes were excavated in order to install the various sensors. After the hydraulic tests, mechanical tests were carried out to obtain the rock properties. After that, a test pit, 1.7 m in diameter and 5.0 m in depth, was excavated. During the excavation, the change of pore pressure, displacement and temperature of rock mass were measured. In 1996, the buffer material and heater were set up in the test pit, and then coupled thermo-hydro-mechanical test was started. The duration of heating phase was 250 days and that of cooling phase was 180 days. The heater surface was controlled to be 100degC during heating phase. Measurement was carried out by a number of sensors installed in both buffer and rock mass during the test. The field experiment leads to a better understanding of the behavior of the coupled thermo-hydro-mechanical phenomena in the near field. (author)

  11. Coupled DDD-FEM modeling on the mechanical behavior of microlayered metallic multilayer film at elevated temperature

    Science.gov (United States)

    Huang, Minsheng; Li, Zhenhuan

    2015-12-01

    To investigate the mechanical behavior of the microlayered metallic thin films (MMMFs) at elevated temperature, an enhanced discrete-continuous model (DCM), which couples rather than superposes the two-dimensional climb/glide-enabled discrete dislocation dynamics (2D-DDD) with the linearly elastic finite element method (FEM), is developed in this study. In the present coupling scheme, two especial treatments are made. One is to solve how the plastic strain captured by the DDD module is transferred properly to the FEM module as an eigen-strain; the other is to answer how the stress field computationally obtained by the FEM module is transferred accurately to the DDD module to drive those discrete dislocations moving correctly. With these two especial treatments, the interactions between adjacent dislocations and between dislocation pile-ups and inter-phase boundaries (IBs), which are crucial to the strengthening effect in MMMFs, are carefully taken into account. After verified by comparing the computationally predicted results with the theoretical solutions for a dislocation residing in a homogeneous material and nearby a bi-material interface, this 2D-DDD/FEM coupling scheme is used to model the tensile mechanical behaviors of MMMFs at elevated temperature. The strengthening mechanism of MMMFs and the layer thickness effect are studied in detail, with special attentions to the influence of dislocation climb on them.

  12. Simulation of the Mechanical Response of the 11T Magnet by Means of COMSOL-MpCCI-ANSYS Coupling

    CERN Document Server

    Wilczek, Michal

    2017-01-01

    This report covers the work during my Summer Student internship at CERN as a part of the STEAM group (Simulation of Transient Effects in Accelerator Magnets) in the Technology Department, Machine Protection and Electrical Integrity group. I was responsible for the development of the ANSYS APDL model of the 11T superconducting magnet serving as a proof of concept for magneto-thermo-mechanical co-simulations of quench propagation in COMSOL and ANSYS software. The aforementioned co-simulation estimates the magnetic, thermal, and mechanical response of the magnet during the discharge process, while protected by a recently developed method, called Coupling-Loss Induced Quench (CLIQ). The already existing STEAM framework performs field/circuit coupling of a magneto-thermal field models previously developed by the STEAM. The next task of the group aimed at combining magneto-thermal field solution with the mechanical simulations. Such a coupling is of interest for the High-Luminosity upgrade of the Large Hadron Colli...

  13. Final Report: Improving the understanding of the coupled thermal-mechanical-hydrologic behavior of consolidating granular salt

    Energy Technology Data Exchange (ETDEWEB)

    Stormont, John [Univ. of New Mexico, Albuquerque, NM (United States); Lampe, Brandon [Univ. of New Mexico, Albuquerque, NM (United States); Mills, Melissa [Univ. of New Mexico, Albuquerque, NM (United States); Paneru, Laxmi [Univ. of New Mexico, Albuquerque, NM (United States); Lynn, Timothy [Univ. of New Mexico, Albuquerque, NM (United States); Piya, Aayush [Univ. of New Mexico, Albuquerque, NM (United States)

    2017-09-09

    The goal of this project is to improve the understanding of key aspects of the coupled thermal-mechanical-hydrologic response of granular (or crushed) salt used as a seal material for shafts, drifts, and boreholes in mined repositories in salt. The project is organized into three tasks to accomplish this goal: laboratory measurements of granular salt consolidation (Task 1), microstructural observations on consolidated samples (Task 2), and constitutive model development and evaluation (Task 3). Task 1 involves laboratory measurements of salt consolidation along with thermal properties and permeability measurements conducted under a range of temperatures and stresses expected for potential mined repositories in salt. Testing focused on the role of moisture, temperature and stress state on the hydrologic (permeability) and thermal properties of consolidating granular salt at high fractional densities. Task 2 consists of microstructural observations made on samples after they have been consolidated to interpret deformation mechanisms and evaluate the ability of the constitutive model to predict operative mechanisms under different conditions. Task 3 concerns the development of the coupled thermal-mechanical-hydrologic constitutive model for granular salt consolidation. The measurements and observations in Tasks 1 and 2 were used to develop a thermal-mechanical constitutive model. Accomplishments and status from each of these efforts is reported in subsequent sections of this report

  14. Towards Tuning the Mechanical Properties of Three-Dimensional Collagen Scaffolds Using a Coupled Fiber-Matrix Model

    Directory of Open Access Journals (Sweden)

    Shengmao Lin

    2015-08-01

    Full Text Available Scaffold mechanical properties are essential in regulating the microenvironment of three-dimensional cell culture. A coupled fiber-matrix numerical model was developed in this work for predicting the mechanical response of collagen scaffolds subjected to various levels of non-enzymatic glycation and collagen concentrations. The scaffold was simulated by a Voronoi network embedded in a matrix. The computational model was validated using published experimental data. Results indicate that both non-enzymatic glycation-induced matrix stiffening and fiber network density, as regulated by collagen concentration, influence scaffold behavior. The heterogeneous stress patterns of the scaffold were induced by the interfacial mechanics between the collagen fiber network and the matrix. The knowledge obtained in this work could help to fine-tune the mechanical properties of collagen scaffolds for improved tissue regeneration applications.

  15. Dynamics of coupled vibration modes in a quantum non-linear mechanical resonator

    NARCIS (Netherlands)

    Labadze, G.; Dukalski, M.S.; Blanter, Y.M.

    2016-01-01

    We investigate the behaviour of two non-linearly coupled flexural modes of a doubly clamped suspended beam (nanomechanical resonator). One of the modes is externally driven. We demonstrate that classically, the behavior of the non-driven mode is reminiscent of that of a parametrically driven

  16. New functions and signaling mechanisms for the class of adhesion G protein-coupled receptors

    NARCIS (Netherlands)

    Liebscher, Ines; Ackley, Brian; Araç, Demet; Ariestanti, Donna M.; Aust, Gabriela; Bae, Byoung-Il; Bista, Bigyan R.; Bridges, James P.; Duman, Joseph G.; Engel, Felix B.; Giera, Stefanie; Goffinet, André M.; Hall, Randy A.; Hamann, Jörg; Hartmann, Nicole; Lin, Hsi-Hsien; Liu, Mingyao; Luo, Rong; Mogha, Amit; Monk, Kelly R.; Peeters, Miriam C.; Prömel, Simone; Ressl, Susanne; Schiöth, Helgi B.; Sigoillot, Séverine M.; Song, Helen; Talbot, William S.; Tall, Gregory G.; White, James P.; Wolfrum, Uwe; Xu, Lei; Piao, Xianhua

    2014-01-01

    The class of adhesion G protein-coupled receptors (aGPCRs), with 33 human homologs, is the second largest family of GPCRs. In addition to a seven-transmembrane alpha-helix-a structural feature of all GPCRs-the class of aGPCRs is characterized by the presence of a large N-terminal extracellular

  17. Hydro-mechanical coupled simulation of hydraulic fracturing using the eXtended Finite Element Method (XFEM)

    Science.gov (United States)

    Youn, Dong Joon

    This thesis presents the development and validation of an advanced hydro-mechanical coupled finite element program analyzing hydraulic fracture propagation within unconventional hydrocarbon formations under various conditions. The realistic modeling of hydraulic fracturing is necessarily required to improve the understanding and efficiency of the stimulation technique. Such modeling remains highly challenging, however, due to factors including the complexity of fracture propagation mechanisms, the coupled behavior of fracture displacement and fluid pressure, the interactions between pre-existing natural and initiated hydraulic fractures and the formation heterogeneity of the target reservoir. In this research, an eXtended Finite Element Method (XFEM) scheme is developed allowing for representation of single or multiple fracture propagations without any need for re-meshing. Also, the coupled flows through the fracture are considered in the program to account for their influence on stresses and deformations along the hydraulic fracture. In this research, a sequential coupling scheme is applied to estimate fracture aperture and fluid pressure with the XFEM. Later, the coupled XFEM program is used to estimate wellbore bottomhole pressure during fracture propagation, and the pressure variations are analyzed to determine the geometry and performance of the hydraulic fracturing as pressure leak-off test. Finally, material heterogeneity is included into the XFEM program to check the effect of random formation property distributions to the hydraulic fracture geometry. Random field theory is used to create the random realization of the material heterogeneity with the consideration of mean, standard deviation, and property correlation length. These analyses lead to probabilistic information on the response of unconventional reservoirs and offer a more scientific approach regarding risk management for the unconventional reservoir stimulation. The new stochastic approach

  18. Coupled simulation of CFD-flight-mechanics with a two-species-gas-model for the hot rocket staging

    Science.gov (United States)

    Li, Yi; Reimann, Bodo; Eggers, Thino

    2016-11-01

    The hot rocket staging is to separate the lowest stage by directly ignite the continuing-stage-motor. During the hot staging, the rocket stages move in a harsh dynamic environment. In this work, the hot staging dynamics of a multistage rocket is studied using the coupled simulation of Computational Fluid Dynamics and Flight Mechanics. Plume modeling is crucial for a coupled simulation with high fidelity. A 2-species-gas model is proposed to simulate the flow system of the rocket during the staging: the free-stream is modeled as "cold air" and the exhausted plume from the continuing-stage-motor is modeled with an equivalent calorically-perfect-gas that approximates the properties of the plume at the nozzle exit. This gas model can well comprise between the computation accuracy and efficiency. In the coupled simulations, the Navier-Stokes equations are time-accurately solved in moving system, with which the Flight Mechanics equations can be fully coupled. The Chimera mesh technique is utilized to deal with the relative motions of the separated stages. A few representative staging cases with different initial flight conditions of the rocket are studied with the coupled simulation. The torque led by the plume-induced-flow-separation at the aft-wall of the continuing-stage is captured during the staging, which can assist the design of the controller of the rocket. With the increasing of the initial angle-of-attack of the rocket, the staging quality becomes evidently poorer, but the separated stages are generally stable when the initial angle-of-attack of the rocket is small.

  19. Effective Hamiltonian of the nonrigid methanol CH{sub 3}OH molecule in the ground vibronic state

    Energy Technology Data Exchange (ETDEWEB)

    Burenin, A.V. [Institute of Applied Physics, Nizhnii Novgorod, (Russian Federation)

    1995-11-01

    For the nonrigid methanol CH{sub 3}OH molecule in the ground vibronic state, the simplest expression for the effective Hamiltonian and generators of its transformation to a reduced form is considered in an arbitrary order of perturbation theroy as a Taylor series expansion in dynamic variables on the basis of the concept of the configuration spin. Partitioning of the configuration-rotational wave functions is given according to the irreducible representations of the rotational subgroup of the symmetry group for the stationary state problem of the molecule considered in the Born-Oppenheimer approximation. 9 refs., 1 tab.

  20. Optimal elastic coupling in form of one mechanical spring to improve energy efficiency of walking bipedal robots

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, Fabian; Römer, Ulrich, E-mail: ulrich.roemer@kit.edu; Fidlin, Alexander; Seemann, Wolfgang [Institute of Engineering Mechanics, Karlsruhe Institute of Technology (Germany)

    2016-11-15

    This paper presents a method to optimize the energy efficiency of walking bipedal robots by more than 80 % in a speed range from 0.3 to 2.3 m/s using elastic couplings—mechanical springs with movement speed independent parameters. The considered planar robot consists of a trunk, two two-segmented legs, two actuators in the hip joints, two actuators in the knee joints and an elastic coupling between the shanks. It is modeled as underactuated system to make use of its natural dynamics and feedback controlled via input–output linearization. A numerical optimization of the joint angle trajectories as well as the elastic couplings is performed to minimize the average energy expenditure over the whole speed range. The elastic couplings increase the swing leg motion’s natural frequency thus making smaller steps more efficient which reduce the impact loss at the touchdown of the swing leg. The process of energy turnover is investigated in detail for the robot with and without elastic coupling between the shanks. Furthermore, the influences of the elastic couplings’ topology and of joint friction are analyzed. It is shown that the optimization of the robot’s motion and elastic coupling towards energy efficiency leads to a slightly slower convergence rate of the controller, yet no loss of stability, but a lower sensitivity with respect to disturbances. The optimal elastic coupling discovered via numerical optimization is a linear torsion spring with transmissions between the shanks. A design proposal for this elastic coupling—which does not affect the robot’s trunk and parallel shank motion and can be used to enhance an existing robot—is given for planar as well as spatial robots.

  1. Polypropylene/Short Glass Fibers Composites: Effects of Coupling Agents on Mechanical Properties, Thermal Behaviors, and Morphology

    Directory of Open Access Journals (Sweden)

    Jia-Horng Lin

    2015-12-01

    Full Text Available This study uses the melt compounding method to produce polypropylene (PP/short glass fibers (SGF composites. PP serves as matrix while SGF serves as reinforcement. Two coupling agents, maleic anhydride grafted polypropylene, (PP-g-MA and maleic anhydride grafted styrene-ethylene-butylene-styrene block copolymer (SEBS-g-MA are incorporated in the PP/SGF composites during the compounding process, in order to improve the interfacial adhesion and create diverse desired properties of the composites. According to the mechanical property evaluations, increasing PP-g-MA as a coupling agent provides the composites with higher tensile, flexural, and impact properties. In contrast, increasing SEBS-g-MA as a coupling agent provides the composites with decreasing tensile and flexural strengths, but also increasing impact strength. The DSC results indicate that using either PP-g-MA or SEBS-g-MA as the coupling agent increases the crystallization temperature. However, the melting temperature of PP barely changes. The spherulitic morphology results show that PP has a smaller spherulite size when it is processed with PP-g-MA or SEBS-g-MA as the coupling agent. The SEM results indicate that SGF is evenly distributed in PP matrices, but there are distinct voids between these two materials, indicating a poor interfacial adhesion. After PP-g-MA or SEBS-g-MA is incorporated, SGF can be encapsulated by PP, and the voids between them are fewer and indistinctive. This indicates that the coupling agents can effectively improve the interfacial compatibility between PP and SGF, and as a result improves the diverse properties of PP/SGF composites.

  2. Electromagnetic dynamic response of HL-2M vacuum vessel under plasma disruption considering the electromagneto-mechanical coupling effect

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Hongwei; Yuan, Zhensheng; Li, Weixin; Pei, Cuixiang; Xie, Shejuan [State Key Laboratory for Strength and Vibration of Mechanical Structures, Shaanxi Engineering Research Center for NDT and Structural Integrity Evaluation, Xi’an Jiaotong University, Xi’an 710049 (China); Chen, Zhenmao, E-mail: chenzm@mail.xjtu.edu.cn [State Key Laboratory for Strength and Vibration of Mechanical Structures, Shaanxi Engineering Research Center for NDT and Structural Integrity Evaluation, Xi’an Jiaotong University, Xi’an 710049 (China); Pan, Yudong; Cai, Lijun; Li, Jiaxian [Southwestern Institute of Physics, Chengdu 610041 (China)

    2016-11-01

    Highlights: • A 1/5 numerical model is established and validated for HL-2M vacuum vessel. • The Lagrangian approach used for treating the EM-mechanical coupling problem is introduced. • The EM field and structural dynamic response of HL-2M VV during plasma disruptions are simulated by using the Lagrangian strategy. • The dynamic responses of the VV of HL-2M are compared to clarify the effect of the EM-mechanical coupling under the MD and VED conditions. • The results present a basis for the safe operation of the HL-2M VV device. - Abstract: During plasma disruptions (PDs), transient eddy currents are induced in the HL-2M vacuum vessel (VV) which is a D-shaped, double thin-wall structure. Under the circumstance of high magnetic field, the resulting electromagnetic (EM) forces during PDs are large and the dynamic response of related structures may be violent. In this complicated EM circumstance, the EM-mechanical coupling effect may also have a great influence on the dynamic response of VV structure. In this paper, the EM field and structural dynamic response of HL-2M VV during PDs are simulated by adopting a numerical code of the Lagrangian approach. The Lagrangian approach is on the basis of the Maxwell equations in the Lagrangian description, which treats the coupling behavior of magnetic damping effect without explicitly using the velocity term. This approach can be easily applied to actual structures by updating FEM meshes and reforming coefficient matrices before calculating EM field at each time step. In this work, the disruption plasma currents of operating conditions are simulated by using the DINA code and then the dynamic responses of displacements and stresses of the VV of HL-2M are obtained for both cases with and without considering the coupling effect. The numerical results show that stresses under the disruptions (MD and VDE) are not significant and the coupling effect does not significantly affect the peak dynamic response for the HL-2M

  3. Electromagneto-mechanical coupling analysis of a test module in J-TEXT Tokamak during plasma disruption

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Haijie; Yuan, Zhensheng; Yuan, Hongwei; Pei, Cuixiang [State Key Laboratory for Strength and Vibration of Mechanical Structures, Shanxi Engineering Research Center for NDT and Structural Integrity Evaluation Xi’an Jiaotong University, Xi’an 710049 (China); Chen, Zhenmao, E-mail: chenzm@mail.xjtu.edu.cn [State Key Laboratory for Strength and Vibration of Mechanical Structures, Shanxi Engineering Research Center for NDT and Structural Integrity Evaluation Xi’an Jiaotong University, Xi’an 710049 (China); Yang, Jinhong; Wang, Weihua [Institute of Applied Physics of AOA, Hefei 230031 (China)

    2016-11-01

    In this paper, the dynamic response during plasma disruption of a test blanket module in vacuum vessel (VV) of the Joint TEXT (J-TEXT), which is an experimental Tokamak device with iron core, was simulated by applying a program developed by authors on the ANSYS platform using its parametric design language (APDL). The moving coordinate method as well as the load transfer and sequential coupling strategy were adopted to cope with the electromagneto-mechanical coupling effect. To establish the numerical model, the influence of the iron core on the eddy current and electromagnetic (EM) force during disruption was numerically investigated at first and the influence was found not significant. Together with the geometrical features of the J-TEXT Tokamak structure, 180° sector models without magnetic core were finally established for the EM field and the structural response simulations. To obtain the source plasma current, the plasma current evolution during disruption was simulated by using the Tokamak Simulation Code (TSC). With the numerical models and the source plasma current, the dynamic response of both the VV structure and the test module were calculated. The numerical results show that the maximum stress of the test module is in safe range, and the magnetic damping effect can weaken vibration of the test module. In addition, simulation without considering the coupling effect was carried out, which shows that the influence of coupling effect is not significant for the peak stress of the J-TEXT disruption problem.

  4. Cytocompatibility and Mechanical Properties of Short Phosphate Glass Fibre Reinforced Polylactic Acid (PLA) Composites: Effect of Coupling Agent Mediated Interface

    Science.gov (United States)

    Hasan, Muhammad Sami; Ahmed, Ifty; Parsons, Andrew; Walker, Gavin; Scotchford, Colin

    2012-01-01

    In this study three chemical agents Amino-propyl-triethoxy-silane (APS), sorbitol ended PLA oligomer (SPLA) and Hexamethylene diisocyanate (HDI) were identified to be used as coupling agents to react with the phosphate glass fibre (PGF) reinforcement and the polylactic acid (PLA) polymer matrix of the composite. Composites were prepared with short chopped strand fibres (l = 20 mm, ϕ = 20 µm) in a random arrangement within PLA matrix. Improved, initial composite flexural strength (~20 MPa) was observed for APS treated fibres, which was suggested to be due to enhanced bonding between the fibres and polymer matrix. Both APS and HDI treated fibres were suggested to be covalently linked with the PLA matrix. The hydrophobicity induced by these coupling agents (HDI, APS) helped to resist hydrolysis of the interface and thus retained their mechanical properties for an extended period of time as compared to non-treated control. Approximately 70% of initial strength and 65% of initial modulus was retained by HDI treated fibre composites in contrast to the control, where only ~50% of strength and modulus was retained after 28 days of immersion in PBS at 37 °C. All coupling agent treated and control composites demonstrated good cytocompatibility which was comparable to the tissue culture polystyrene (TCP) control, supporting the use of these materials as coupling agent’s within medical implant devices. PMID:24955744

  5. TOUGH2-seed: A coupled fluid flow and mechanical-stochastic approach to model injection-induced seismicity

    Science.gov (United States)

    Rinaldi, Antonio P.; Nespoli, Massimo

    2017-11-01

    Understanding the injection-induced triggering mechanism is a fundamental step towards controlling the seismicity generated by deep underground exploitation. Here we propose a modeling approach based on coupling the TOUGH2 simulator with a geomechanical-stochastic model. The hydro-mechanical-stochastic model provides a good representation of different mechanisms influencing each other during and after the injection phase. Each mechanism affects the induced seismicity in a different way and at different times during the reservoir stimulation, confirming that a complex interaction is in place, and that more sophisticated and physics-based approaches coupled with statistical model are required to explain such a complex interaction. In addition to previous statistical and hybrid models, our approach accounts for a full 3D formulation of both stresses and fluid flow, further including all the TOUGH2 capabilities. Furthermore, it includes interactions between triggered seismic events through calculation of static stress transfer. In this work, we present the main capabilities of TOUGH2-SEED and apply the model to the Basel EGS case, successfully reproducing the injection pressure as well as the evolution of the seismicity.

  6. A morphing strategy to couple non-local to local continuum mechanics

    KAUST Repository

    Lubineau, Gilles

    2012-06-01

    A method for coupling non-local continuum models with long-range central forces to local continuum models is proposed. First, a single unified model that encompasses both local and non-local continuum representations is introduced. This model can be purely non-local, purely local or a hybrid depending on the constitutive parameters. Then, the coupling between the non-local and local descriptions is performed through a transition (morphing) affecting only the constitutive parameters. An important feature is the definition of the morphing functions, which relies on energy equivalence. This approach is useful in large-scale modeling of materials that exhibit strong non-local effects. The computational cost can be reduced while maintaining a reasonable level of accuracy. Efficiency, robustness and basic properties of the approach are discussed using one- and two-dimensional examples. © 2012 Elsevier Ltd.

  7. Receptor recruitment: A mechanism for interactions between G protein-coupled receptors

    OpenAIRE

    Holtbäck, Ulla; Brismar, Hjalmar; DiBona, Gerald F.; Fu, Michael; Greengard, Paul; Aperia, Anita

    1999-01-01

    There is a great deal of evidence for synergistic interactions between G protein-coupled signal transduction pathways in various tissues. As two specific examples, the potent effects of the biogenic amines norepinephrine and dopamine on sodium transporters and natriuresis can be modulated by neuropeptide Y and atrial natriuretic peptide, respectively. Here, we report, using a renal epithelial cell line, that both types of modulation involve recruitment of receptors from the interior of the ce...

  8. Analysis of the Radiation Mechanisms in and Design of Tightly-Coupled Antenna Arrays

    OpenAIRE

    Vogler, Terry Richard

    2010-01-01

    The objective of this research is to design well-tuned, wideband elements for thin planar or cylindrically conformal arrays of balanced elements fed over ground. These arrays have closely spaced elements to achieve wide bandwidths through mutual coupling. This dissertation develops two wideband designs in infinite, semi-infinite, and finite array configurations. The infinite array is best for element tuning. This research advances a concept of a distributed, parallel capacitance between eleme...

  9. A Molecular Mechanism for Sequential Activation of a G Protein-Coupled Receptor

    DEFF Research Database (Denmark)

    Grundmann, Manuel; Tikhonova, Irina G; Hudson, Brian D

    2016-01-01

    Ligands targeting G protein-coupled receptors (GPCRs) are currently classified as either orthosteric, allosteric, or dualsteric/bitopic. Here, we introduce a new pharmacological concept for GPCR functional modulation: sequential receptor activation. A hallmark feature of this is a stepwise ligand...... and pharmacological perturbations along with computational methods, and propose a kinetic model applicable to the analysis of sequential receptor activation. We envision this form of dynamic agonism as a common principle of nature to spatiotemporally encode cellular information....

  10. Coupled hydro-thermo-mechanical modeling of hydraulic fracturing in quasi-brittle rocks using BPM-DEM

    Directory of Open Access Journals (Sweden)

    Ingrid Tomac

    2017-02-01

    Full Text Available This paper presents an improved understanding of coupled hydro-thermo-mechanical (HTM hydraulic fracturing of quasi-brittle rock using the bonded particle model (BPM within the discrete element method (DEM. BPM has been recently extended by the authors to account for coupled convective–conductive heat flow and transport, and to enable full hydro-thermal fluid–solid coupled modeling. The application of the work is on enhanced geothermal systems (EGSs, and hydraulic fracturing of hot dry rock (HDR is studied in terms of the impact of temperature difference between rock and a flowing fracturing fluid. Micro-mechanical investigation of temperature and fracturing fluid effects on hydraulic fracturing damage in rocks is presented. It was found that fracture is shorter with pronounced secondary microcracking along the main fracture for the case when the convective–conductive thermal heat exchange is considered. First, the convection heat exchange during low-viscosity fluid infiltration in permeable rock around the wellbore causes significant rock cooling, where a finger-like fluid infiltration was observed. Second, fluid infiltration inhibits pressure rise during pumping and delays fracture initiation and propagation. Additionally, thermal damage occurs in the whole area around the wellbore due to rock cooling and cold fluid infiltration. The size of a damaged area around the wellbore increases with decreasing fluid dynamic viscosity. Fluid and rock compressibility ratio was found to have significant effect on the fracture propagation velocity.

  11. Modeling coupled thermal-mechanical processes of frozen soil induced by borehole heat exchanger

    Science.gov (United States)

    Shao, H.

    2015-12-01

    To utilize the shallow geothermal energy, heat pumps are often coupled with Borehole Heat Exchangers (BHE) to provide heating and cooling for buildings. In cold regions, soil freezing around the BHE is a potential problem which will dramatically influence the underground soil temperature distribution, subsequently the inlet and outlet refrigerant temperature of the BHE, and finally the efficiency of the heat pump. In this study, a numerical model has been developed to simulate the coupled temperature evolution both inside the BHE, and the propagating freezing front in the surrounding soil. The coupled model was validated against analytical solutions and experimental data. The influence of the freezing process on the overall system performance is investigated by comparing one long BHE configuration without freezing and another short one with latent heat from the frozen groundwater. It is found that when freezing happens, the coefficient of performance (COP) of the heat pump will decrease by around 0.5, leading to more electricity consumption. Furthermore, analysis of the simulation result reveals that the exploitation of latent heat through groundwater freezing is only economically attractive if electricity price is low and interest rate high, and it is not the case is most European countries.

  12. Compassionate love as a mechanism linking sacred qualities of marriage to older couples' marital satisfaction.

    Science.gov (United States)

    Sabey, Allen K; Rauer, Amy J; Jensen, Jakob F

    2014-10-01

    Previous work has underscored the robust links between sanctification of marriage and marital outcomes, and recent developments in the literature suggest that compassionate love, which is important for intimate relationships, may act as a mediator of that relationship. Accordingly, the current study used actor-partner interdependence models to examine the relationship between a spiritual cognition (i.e., perceived sacred qualities of marriage) and marital satisfaction, and to determine whether that relationship is mediated by compassionate love, in a sample of older married couples (N = 64). Results revealed that wives' greater sacred qualities of marriage were significantly and positively linked to marital satisfaction on the part of both spouses, and that these links were partially mediated by couples' reports of compassionate love. These findings highlight the importance of moving beyond simply establishing the existence of the link between global markers of involvement of religion and marriage to understanding how specific spiritual cognitions may foster better relationship quality, especially among older couples. (PsycINFO Database Record (c) 2014 APA, all rights reserved).

  13. Dual origins of measured phase-amplitude coupling reveal distinct neural mechanisms underlying episodic memory in the human cortex.

    Science.gov (United States)

    Vaz, Alex P; Yaffe, Robert B; Wittig, John H; Inati, Sara K; Zaghloul, Kareem A

    2017-03-01

    Phase-amplitude coupling (PAC) is hypothesized to coordinate neural activity, but its role in successful memory formation in the human cortex is unknown. Measures of PAC are difficult to interpret, however. Both increases and decreases in PAC have been linked to memory encoding, and PAC may arise due to different neural mechanisms. Here, we use a waveform analysis to examine PAC in the human cortex as participants with intracranial electrodes performed a paired associates memory task. We found that successful memory formation exhibited significant decreases in left temporal lobe and prefrontal cortical PAC, and these two regions exhibited changes in PAC within different frequency bands. Two underlying neural mechanisms, nested oscillations and sharp waveforms, were responsible for the changes in these regions. Our data therefore suggest that decreases in measured cortical PAC during episodic memory reflect two distinct underlying mechanisms that are anatomically segregated in the human brain. Published by Elsevier Inc.

  14. An electro-mechanically coupled model for the dynamic behavior of a dielectric electro-active polymer actuator

    Science.gov (United States)

    Hodgins, M.; Rizzello, G.; Naso, D.; York, A.; Seelecke, S.

    2014-10-01

    Dielectric electro-active polymer (DEAP) technology holds promise for enabling lightweight, energy efficient, and scalable actuators. The circular DEAP actuator configuration (also known as cone or diaphragm actuator) in particular shows potential in applications such as pumps, valves, micro-positioners and loudspeakers. For a quantitative prediction of the actuator behavior as well as for design optimization tasks, material models which can reproduce the coupled electromechanical behavior inherent to these actuators are necessary. This paper presents a non-linear viscoelastic model based on an electro-mechanical Ogden free energy expression for the DEAP. The DEAP model is coupled with a spring/mass system to study the dynamic performance of such a representative system from static behavior to 50 Hz. The system is identified and validated by several different experiments.

  15. Sustained anxiety increases amygdala–dorsomedial prefrontal coupling: a mechanism for maintaining an anxious state in healthy adults

    Science.gov (United States)

    Vytal, Katherine E.; Overstreet, Cassie; Charney, Danielle R.; Robinson, Oliver J.; Grillon, Christian

    2014-01-01

    Background Neuroimaging research has traditionally explored fear and anxiety in response to discrete threat cues (e.g., during fear conditioning). However, anxiety is a sustained aversive state that can persist in the absence of discrete threats. Little is known about mechanisms that maintain anxiety states over a prolonged period. Here, we used a robust translational paradigm (threat of shock) to induce sustained anxiety. Recent translational work has implicated an amygdala–prefrontal cortex (PFC) circuit in the maintenance of anxiety in rodents. To explore the functional homologues of this circuitry in humans, we used a novel paradigm to examine the impact of sustained anticipatory anxiety on amygdala–PFC intrinsic connectivity. Methods Task-independent fMRI data were collected in healthy participants during long-duration periods of shock anticipation and safety. We examined intrinsic functional connectivity. Results Our study involved 20 healthy participants. During sustained anxiety, amygdala activity was positively coupled with dorsomedial PFC (DMPFC) activity. High trait anxiety was associated with increased amygdala–DMPFC coupling. In addition, induced anxiety was associated with positive coupling between regions involved in defensive responding, and decreased coupling between regions involved in emotional control and the default mode network. Limitations Inferences regarding anxious pathology should be made with caution because this study was conducted in healthy participants. Conclusion Findings suggest that anticipatory anxiety increases intrinsic amygdala–DMPFC coupling and that the DMPFC may serve as a functional homologue for the rodent prefrontal regions by sustaining anxiety. Future research may use this defensive neural context to identify bio-markers of risk for anxious pathology and target these circuits for therapeutic intervention. PMID:24886788

  16. Multiscale Mechanics of Articular Cartilage: Potentials and Challenges of Coupling Musculoskeletal, Joint, and Microscale Computational Models

    Science.gov (United States)

    Halloran, J. P.; Sibole, S.; van Donkelaar, C. C.; van Turnhout, M. C.; Oomens, C. W. J.; Weiss, J. A.; Guilak, F.; Erdemir, A.

    2012-01-01

    Articular cartilage experiences significant mechanical loads during daily activities. Healthy cartilage provides the capacity for load bearing and regulates the mechanobiological processes for tissue development, maintenance, and repair. Experimental studies at multiple scales have provided a fundamental understanding of macroscopic mechanical function, evaluation of the micromechanical environment of chondrocytes, and the foundations for mechanobiological response. In addition, computational models of cartilage have offered a concise description of experimental data at many spatial levels under healthy and diseased conditions, and have served to generate hypotheses for the mechanical and biological function. Further, modeling and simulation provides a platform for predictive risk assessment, management of dysfunction, as well as a means to relate multiple spatial scales. Simulation-based investigation of cartilage comes with many challenges including both the computational burden and often insufficient availability of data for model development and validation. This review outlines recent modeling and simulation approaches to understand cartilage function from a mechanical systems perspective, and illustrates pathways to associate mechanics with biological function. Computational representations at single scales are provided from the body down to the microstructure, along with attempts to explore multiscale mechanisms of load sharing that dictate the mechanical environment of the cartilage and chondrocytes. PMID:22648577

  17. On phase transformation models for thermo-mechanically coupled response of Nitinol

    KAUST Repository

    Sengupta, Arkaprabha

    2011-03-31

    Fully coupled thermomechanical models for Nitinol at the grain level are developed in this work to capture the inter-dependence between deformation and temperature under non-isothermal conditions. The martensite transformation equations are solved using a novel algorithm which imposes all relevant constraints on the volume fractions. The numerical implementation of the resulting models within the finite element method is effected by the monolithic solution of the momentum and energy equations. Validation of the models is achieved by means of thin-tube experiments at different strain rates. © 2011 Springer-Verlag.

  18. Mechanisms of G Protein-Coupled Estrogen Receptor-Mediated Spinal Nociception

    DEFF Research Database (Denmark)

    Deliu, Elena; Brailoiu, G. Cristina; Arterburn, Jeffrey B.

    2012-01-01

    Human and animal studies suggest that estrogens are involved in the processing of nociceptive sensory information and analgesic responses in the central nervous system. Rapid pronociceptive estrogenic effects have been reported, some of which likely involve G protein-coupled estrogen receptor (GPER...... increase, ROS accumulation, and neuronal membrane depolarization. PerspectiveOur results suggest that GPER modulates pain processing in spinal sensory neurons via cytosolic calcium increase and ROS accumulation. These findings extend the current knowledge on GPER involvement in physiology and disease...

  19. Research on Heat-Mechanical Coupling of Ventilated Disc Brakes under the Condition of Emergency Braking

    Science.gov (United States)

    Tan, Xuelong; Zhang, Jian; Tang, Wenxian; Zhang, Yang

    Taking the ventilated disc brake in some company as research object, and using UG to build 3D models of brake disc and pad, and making use of ABAQUS/Standard to set up two parts' finite element model, via the decelerated motion of actual simulation brake disc, which gets ventilated disc brake in the case of emergency breaking in time and space distribution of conditions of temperature and stress field, summarizes the distribution of temperature field and stress field, proves complex coupling between temperature, stress, and supplies the direct basis for brake's fatigue life analysis.

  20. Coping with infertility: Comparison of coping mechanisms and psychological immune competence in fertile and infertile couples.

    Science.gov (United States)

    Nagy, Erika; Nagy, Beáta Erika

    2016-08-01

    This study compared coping strategies and psychological immunity of parents with a child conceived with assisted reproductive technology (n = 84) and parents with a naturally conceived child (n = 84) in a Hungarian fertility-age population. Results showed that in vitro fertilization parents are able to control their emotions in a better way than comparison couples. They interpret trials as challenges and consider themselves more worthy than the members of the control group. Our research confirms that consideration and management of psychological factors in treating infertility have an important preventive role to play. © The Author(s) 2015.

  1. Changes in elbow joint's musculo-articular mechanical properties do not alter reaching-related action-perception coupling.

    Science.gov (United States)

    Daviaux, Yannick; Deschamps, Thibault; Cornu, Christophe

    2017-04-01

    Perception of action capabilities can be altered by changes in sensorimotor processes, as showed in previous works in populations dealing with regular and pathological sensorimotor deficits. Misestimating changes in performance ability could lead to risky behavior, injury, and/or reduced performance. However, the relationship between sensorimotor processes, the action-perception coupling, and the related anatomical structures is still a matter of debate. We investigated whether changes in the muscle-tendon system's mechanical properties experimentally induced by eccentric contractions could alter the action-perception coupling (APC) in a reaching-to-grasp task, in which the participants estimated the maximal distance they predicted that they would able to reach a glass. Based on their repartition, volunteers performed a conditioning session the first day: a series of isokinetic elbow extension in passive condition (control group, n = 11) or when performing elbow flexors eccentric contractions (eccentric group, n = 11). Performance estimates and actual performances in a reaching-to-grasp task were completed before, and immediately, 24 hours and 48 hours after the conditioning session. Alterations of musculo-articular mechanical properties were assessed through global joint stiffness (joint passive torque through load/unload cycles) and local stiffness (muscle elastography). The results showed that the APC related to reaching-to-grasp performance was not impacted by post-exercise changes in mechanical properties of the musculo-articular system. These findings emphasize the central dimension of sensorimotor processing instead of peripheral structures to investigate the APC for an altered sensorimotor environment.

  2. A versatile lab-on-chip test platform to characterize elementary deformation mechanisms and electromechanical couplings in nanoscopic objects

    Science.gov (United States)

    Pardoen, Thomas; Colla, Marie-Sthéphane; Idrissi, Hosni; Amin-Ahmadi, Behnam; Wang, Binjie; Schryvers, Dominique; Bhaskar, Umesh K.; Raskin, Jean-Pierre

    2016-03-01

    A nanomechanical on-chip test platform has recently been developed to deform under a variety of loading conditions freestanding thin films, ribbons and nanowires involving submicron dimensions. The lab-on-chip involves thousands of elementary test structures from which the elastic modulus, strength, strain hardening, fracture, creep properties can be extracted. The technique is amenable to in situ transmission electron microscopy (TEM) investigations to unravel the fundamental underlying deformation and fracture mechanisms that often lead to size-dependent effects in small-scale samples. The method allows addressing electrical and magnetic couplings as well in order to evaluate the impact of large mechanical stress levels on different solid-state physics phenomena. We had the chance to present this technique in details to Jacques Friedel in 2012 who, unsurprisingly, made a series of critical and very relevant suggestions. In the spirit of his legacy, the paper will address both mechanics of materials related phenomena and couplings with solids state physics issues.

  3. Disentangling the mechanisms of the coupling between sea ice and tundra productivity: cold air advection vs. arctic amplification.

    Science.gov (United States)

    Macias-Fauria, M.; Karlsen, S. R.; Forbes, B. C.

    2016-12-01

    Changes in arctic terrestrial productivity have been associated with the decline in sea ice extent, concentration, and volume observed at a pan-Arctic scale during the last decades, on the basis that most tundra ecosystems lay close to the sea. However the mechanisms for this coupling remain elusive, and despite overall trend agreements between different components of the Arctic system, no clear hypothesis has successfully explained the heterogeneous spatial and temporal patterns of sea ice and tundra productivity. Here we propose two mechanisms through which sea ice might influence tundra productivity: (1) by advecting cold air from sea ice to the adjacent land during the growing season (cold air advection, local-to-regional control); (2) via changes in the regional climate linked to the snow-ice albedo feedbacks (arctic amplification, regional-to-pan-Arctic controls). We used 8-day Normalised Difference Vegetation Index (NDVI MODIS) and concurrent sea ice concentration data (Norwegian Sea Ice Service) to test the relative influence of cold air advection vs. arctic amplification over the Svalbard Archipelago (period 2000-2014). Singular Value Decomposition (SVD) analyses suggest that cold air advection affects tundra productivity in regions/periods where/when sea ice is close to the adjacent land during the growing season, whereas a more regional signal appears when sea ice is distant ( >100km) from the coast. Further analyses were performed using the same approach over the pan-Arctic region using bi-weekly NDVI (GIMMS-NDVI3g) and sea ice extent (NASA/JAXA dataset; period 1981-2015). We interpret that cold air advection locally causes temperatures in the adjacent land to drop ("true coupling"), whereas in the arctic amplification scenario both NDVI and regional sea ice concentration are collinearly related to warmer, regional-to-pan-Arctic temperatures. Our results offer a mechanism that successfully explains NDVI/sea ice coupling and its heterogeneous spatial and

  4. Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: a more general construction procedure and an analysis of the diabatic representation.

    Science.gov (United States)

    Zhu, Xiaolei; Yarkony, David R

    2012-12-14

    The analytic representation of adiabatic potential energy surfaces and their nonadiabatic interactions is a key component of accurate, fully quantum mechanical descriptions of nonadiabatic dynamics. In this work, we describe extensions of a promising method for representing the nuclear coordinate dependence of the energies, energy gradients, and derivative couplings of N(state) adiabatic electronic states coupled by conical intersections. The description is based on a vibronic coupling model and can describe multichannel dissociation. An important feature of this approach is that it incorporates information about the geometry dependent interstate derivative couplings into the fitting procedure so that the resulting representation is quantifiably quasi diabatic and quasi diabatic in a least squares sense. The reported extensions improve both the rate of convergence and the converged results and will permit the optimization of nonlinear parameters including those parameters that govern the placement of the functions used to describe multichannel dissociation. Numerical results for a coupled quasi-diabatic state representation of the photodissociation process NH(3)+hv → NH(2)+H illustrate the potential of the improved algorithm. A second focus in this numerical example is the quasi-diabatic character of the representation which is described and analyzed. Special attention is paid to the immediate vicinity of the conical intersection seam.

  5. A Coupled Thermal–Hydrological–Mechanical Damage Model and Its Numerical Simulations of Damage Evolution in APSE

    Directory of Open Access Journals (Sweden)

    Chenhui Wei

    2016-10-01

    Full Text Available This paper proposes a coupled thermal–hydrological–mechanical damage (THMD model for the failure process of rock, in which coupling effects such as thermally induced rock deformation, water flow-induced thermal convection, and rock deformation-induced water flow are considered. The damage is considered to be the key factor that controls the THM coupling process and the heterogeneity of rock is characterized by the Weibull distribution. Next, numerical simulations on excavation-induced damage zones in Äspö pillar stability experiments (APSE are carried out and the impact of in situ stress conditions on damage zone distribution is analysed. Then, further numerical simulations of damage evolution at the heating stage in APSE are carried out. The impacts of in situ stress state, swelling pressure and water pressure on damage evolution at the heating stage are simulated and analysed, respectively. The simulation results indicate that (1 the v-shaped notch at the sidewall of the pillar is predominantly controlled by the in situ stress trends and magnitude; (2 at the heating stage, the existence of confining pressure can suppress the occurrence of damage, including shear damage and tensile damage; and (3 the presence of water flow and water pressure can promote the occurrence of damage, especially shear damage.

  6. Interior and exterior ballistics coupled optimization with constraints of attitude control and mechanical-thermal conditions

    Science.gov (United States)

    Liang, Xin-xin; Zhang, Nai-min; Zhang, Yan

    2016-07-01

    For solid launch vehicle performance promotion, a modeling method of interior and exterior ballistics associated optimization with constraints of attitude control and mechanical-thermal condition is proposed. Firstly, the interior and external ballistic models of the solid launch vehicle are established, and the attitude control model of the high wind area and the stage of the separation is presented, and the load calculation model of the drag reduction device is presented, and thermal condition calculation model of flight is presented. Secondly, the optimization model is established to optimize the range, which has internal and external ballistic design parameters as variables selected by sensitivity analysis, and has attitude control and mechanical-thermal conditions as constraints. Finally, the method is applied to the optimal design of a three stage solid launch vehicle simulation with differential evolution algorithm. Simulation results are shown that range capability is improved by 10.8%, and both attitude control and mechanical-thermal conditions are satisfied.

  7. Simulation of coupled flow and mechanical deformation using IMplicit Pressure-Displacement Explicit Saturation (IMPDES) scheme

    KAUST Repository

    El-Amin, Mohamed

    2012-01-01

    The problem of coupled structural deformation with two-phase flow in porous media is solved numerically using cellcentered finite difference (CCFD) method. In order to solve the system of governed partial differential equations, the implicit pressure explicit saturation (IMPES) scheme that governs flow equations is combined with the the implicit displacement scheme. The combined scheme may be called IMplicit Pressure-Displacement Explicit Saturation (IMPDES). The pressure distribution for each cell along the entire domain is given by the implicit difference equation. Also, the deformation equations are discretized implicitly. Using the obtained pressure, velocity is evaluated explicitly, while, using the upwind scheme, the saturation is obtained explicitly. Moreover, the stability analysis of the present scheme has been introduced and the stability condition is determined.

  8. Molecular Mechanisms for the Coupling of Endocytosis to Exocytosis in Neurons

    Science.gov (United States)

    Xie, Zhenli; Long, Jiangang; Liu, Jiankang; Chai, Zuying; Kang, Xinjiang; Wang, Changhe

    2017-01-01

    Neuronal communication and brain function mainly depend on the fundamental biological events of neurotransmission, including the exocytosis of presynaptic vesicles (SVs) for neurotransmitter release and the subsequent endocytosis for SV retrieval. Neurotransmitters are released through the Ca2+- and SNARE-dependent fusion of SVs with the presynaptic plasma membrane. Following exocytosis, endocytosis occurs immediately to retrieve SV membrane and fusion machinery for local recycling and thus maintain the homeostasis of synaptic structure and sustained neurotransmission. Apart from the general endocytic machinery, recent studies have also revealed the involvement of SNARE proteins (synaptobrevin, SNAP25 and syntaxin), synaptophysin, Ca2+/calmodulin, and members of the synaptotagmin protein family (Syt1, Syt4, Syt7 and Syt11) in the balance and tight coupling of exo-endocytosis in neurons. Here, we provide an overview of recent progress in understanding how these neuron-specific adaptors coordinate to ensure precise and efficient endocytosis during neurotransmission. PMID:28348516

  9. Coupling mechanism between geoacoustic emission and electromagnetic anomalies prior to earthquakes

    Directory of Open Access Journals (Sweden)

    Viacheslav Pilipenko

    2014-11-01

    Full Text Available Micro-cracking in the earthquake preparation zone is accompanied by the generation of acoustic emission (AE. Even low-intensity AE can essentially modify the underground fluid dynamics owing to the influence of high-frequency acoustic field on filtration process. Laboratory experiments show that acoustic impact on pour sample destroys a film with bounded water and results in a steep increase of its permeability up to 2 orders of magnitude. Impulsive acoustic fields also decrease the effective viscosity of the fluid. The occurrence in the crust under pressure of a region with distinct hydrodynamic and electrokinetic parameters will result in an appearance of anomalous telluric and magnetic fields on the surface above. This effect is estimated analytically using a simple model with an ellipticshaped inhomogeneity. The suggested hypothesis about possible coupling between AE and geoelectrical anomalies needs observational verification.

  10. DECOVALEX III PROJECT. Mathematical Models of Coupled Thermal-Hydro-Mechanical Processes for Nuclear Waste Repositories. Executive Summary

    Energy Technology Data Exchange (ETDEWEB)

    Jing, L.; Stephansson, O. [Royal Inst. of Technology, Stockholm (Sweden). Engineering Geology; Tsang, C.F. [Lawrence Berkely National Laboratory, Berkeley, CA (United States). Earth Science Div.; Mayor, J.C. [ENRESA, Madrid (Spain); Kautzky, F. [Swedish Nuclear Power Inspectorate, Stockholm (Sweden)] (eds.)

    2005-02-15

    DECOVALEX is an international consortium of governmental agencies associated with the disposal of high-level nuclear waste in a number of countries. The consortium's mission is the DEvelopment of COupled models and their VALidation against EXperiments. Hence the acronym/name DECOVALEX. Currently, agencies from Canada, Finland, France, Germany, Japan, Spain, Switzerland, Sweden, United Kingdom, and the United States are in DECOVALEX. Emplacement of nuclear waste in a repository in geologic media causes a number of physical processes to be intensified in the surrounding rock mass due to the decay heat from the waste. The four main processes of concern are thermal, hydrological, mechanical and chemical. Interactions or coupling between these heat-driven processes must be taken into account in modeling the performance of the repository for such modeling to be meaningful and reliable. DECOVALEX III is organized around four tasks. The FEBEX (Full-scale Engineered Barriers EXperiment) in situ experiment being conducted at the Grimsel site in Switzerland is to be simulated and analyzed in Task 1. Task 2, centered around the Drift Scale Test (DST) at Yucca Mountain in Nevada, USA, has several sub-tasks (Task 2A, Task 2B, Task 2C and Task 2D) to investigate a number of the coupled processes in the DST. Task 3 studies three benchmark problems: a) the effects of thermal-hydrologic-mechanical (THM) coupling on the performance of the near-field of a nuclear waste repository (BMT1); b) the effect of upscaling THM processes on the results of performance assessment (BMT2); and c) the effect of glaciation on rock mass behavior (BMT3). Task 4 is on the direct application of THM coupled process modeling in the performance assessment of nuclear waste repositories in geologic media. This executive summary presents the motivation, structure, objectives, approaches, and the highlights of the main achievements and outstanding issues of the tasks studied in the DECOVALEX III project

  11. Modeling the Coupled Chemo-Thermo-Mechanical Behavior of Amorphous Polymer Networks.

    Energy Technology Data Exchange (ETDEWEB)

    Zimmerman, Jonathan A. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Nguyen, Thao D. [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Xiao, Rui [Sandia National Lab. (SNL-CA), Livermore, CA (United States)

    2015-02-01

    Amorphous polymers exhibit a rich landscape of time-dependent behavior including viscoelasticity, structural relaxation, and viscoplasticity. These time-dependent mechanisms can be exploited to achieve shape-memory behavior, which allows the material to store a programmed deformed shape indefinitely and to recover entirely the undeformed shape in response to specific environmental stimulus. The shape-memory performance of amorphous polymers depends on the coordination of multiple physical mechanisms, and considerable opportunities exist to tailor the polymer structure and shape-memory programming procedure to achieve the desired performance. The goal of this project was to use a combination of theoretical, numerical and experimental methods to investigate the effect of shape memory programming, thermo-mechanical properties, and physical and environmental aging on the shape memory performance. Physical and environmental aging occurs during storage and through exposure to solvents, such as water, and can significantly alter the viscoelastic behavior and shape memory behavior of amorphous polymers. This project – executed primarily by Professor Thao Nguyen and Graduate Student Rui Xiao at Johns Hopkins University in support of a DOE/NNSA Presidential Early Career Award in Science and Engineering (PECASE) – developed a theoretical framework for chemothermo- mechanical behavior of amorphous polymers to model the effects of physical aging and solvent-induced environmental factors on their thermoviscoelastic behavior.

  12. Mechanical analyses of the waveguide flange coupling for the first confinement system of the ITER electron cyclotron upper launcher

    Energy Technology Data Exchange (ETDEWEB)

    Mas Sánchez, Avelino, E-mail: avelino.massanchez@epfl.ch [Ecole Polytechnique Fédérale de Lausanne (EPFL), Centre de Recherches en Physique des Plasmas (CRPP), CH-1015 Lausanne (Switzerland); Bertizzolo, Robert; Chavan, René [Ecole Polytechnique Fédérale de Lausanne (EPFL), Centre de Recherches en Physique des Plasmas (CRPP), CH-1015 Lausanne (Switzerland); Gagliardi, Mario [Fusion for Energy, Josep Pla 2, Barcelona 08019 (Spain); Goodman, Timothy; Landis, Jean-Daniel [Ecole Polytechnique Fédérale de Lausanne (EPFL), Centre de Recherches en Physique des Plasmas (CRPP), CH-1015 Lausanne (Switzerland); Saibene, Gabriella [Fusion for Energy, Josep Pla 2, Barcelona 08019 (Spain); Santos Silva, Phillip [Ecole Polytechnique Fédérale de Lausanne (EPFL), Centre de Recherches en Physique des Plasmas (CRPP), CH-1015 Lausanne (Switzerland); Vaccaro, Alessandro [Karlsruhe Institute of Technology, D-76021 Karlsruhe (Germany)

    2016-11-01

    Highlights: • A double-metallic-seal waveguide flange coupling, capable of withstanding the expected load specification, has been designed. • The numerical simulations have shown that bending is the dominant load configuration for the current coupling concept. • The numerical studies indicate that an excessive seal decompression will not occur due to the expected load configurations. • Experimental tests show a good agreement with the results obtained in the numerical analyses. - Abstract: The four electron cyclotron (EC) upper port antennas (or “upper launchers” —UL) will be used to drive current locally inside magnetic islands located at the q = 2 (or smaller) rational surfaces in order to stabilize neoclassical tearing modes (NTMs), as well as heat inside of ρ of about 0.4. Each antenna consists of eight beam lines that are designed for the transmission of 1.5 MW of mm-wave power at 170 GHz. The First Confinement System (FCS) is formed by the ex-vessel mm-wave waveguide components, for which SIC-1 classification requirements apply. The beam lines in the FCS comprise a Z shaped set of straight corrugated waveguides with a nominal diameter of 50 mm connected by miter bends. This system is subjected to imposed displacements coming mainly from the thermal expansion of the vacuum vessel, seismic events and/or plasma disruption events. In absence of suitable SIC-1 waveguide bellows, the FCS waveguides must provide the necessary mechanical functional compliance. This has required the development of a dedicated, flange type coupling system with double metallic seals, capable of resisting the generated external loads while maintaining vacuum tightness and alignment. This paper presents the results of the design, analysis and pre-qualification experimental work done on the waveguides and the integrated SIC-1 compliant coupling system.

  13. A geometrical multi-scale numerical method for coupled hygro-thermo-mechanical problems in photovoltaic laminates.

    Science.gov (United States)

    Lenarda, P; Paggi, M

    A comprehensive computational framework based on the finite element method for the simulation of coupled hygro-thermo-mechanical problems in photovoltaic laminates is herein proposed. While the thermo-mechanical problem takes place in the three-dimensional space of the laminate, moisture diffusion occurs in a two-dimensional domain represented by the polymeric layers and by the vertical channel cracks in the solar cells. Therefore, a geometrical multi-scale solution strategy is pursued by solving the partial differential equations governing heat transfer and thermo-elasticity in the three-dimensional space, and the partial differential equation for moisture diffusion in the two dimensional domains. By exploiting a staggered scheme, the thermo-mechanical problem is solved first via a fully implicit solution scheme in space and time, with a specific treatment of the polymeric layers as zero-thickness interfaces whose constitutive response is governed by a novel thermo-visco-elastic cohesive zone model based on fractional calculus. Temperature and relative displacements along the domains where moisture diffusion takes place are then projected to the finite element model of diffusion, coupled with the thermo-mechanical problem by the temperature and crack opening dependent diffusion coefficient. The application of the proposed method to photovoltaic modules pinpoints two important physical aspects: (i) moisture diffusion in humidity freeze tests with a temperature dependent diffusivity is a much slower process than in the case of a constant diffusion coefficient; (ii) channel cracks through Silicon solar cells significantly enhance moisture diffusion and electric degradation, as confirmed by experimental tests.

  14. Regional-scale geomechanical impact assessment of underground coal gasification by coupled 3D thermo-mechanical modeling

    Science.gov (United States)

    Otto, Christopher; Kempka, Thomas; Kapusta, Krzysztof; Stańczyk, Krzysztof

    2016-04-01

    Underground coal gasification (UCG) has the potential to increase the world-wide coal reserves by utilization of coal deposits not mineable by conventional methods. The UCG process involves combusting coal in situ to produce a high-calorific synthesis gas, which can be applied for electricity generation or chemical feedstock production. Apart from its high economic potentials, UCG may induce site-specific environmental impacts such as fault reactivation, induced seismicity and ground subsidence, potentially inducing groundwater pollution. Changes overburden hydraulic conductivity resulting from thermo-mechanical effects may introduce migration pathways for UCG contaminants. Due to the financial efforts associated with UCG field trials, numerical modeling has been an important methodology to study coupled processes considering UCG performance. Almost all previous UCG studies applied 1D or 2D models for that purpose, that do not allow to predict the performance of a commercial-scale UCG operation. Considering our previous findings, demonstrating that far-field models can be run at a higher computational efficiency by using temperature-independent thermo-mechanical parameters, representative coupled simulations based on complex 3D regional-scale models were employed in the present study. For that purpose, a coupled thermo-mechanical 3D model has been developed to investigate the environmental impacts of UCG based on a regional-scale of the Polish Wieczorek mine located in the Upper Silesian Coal Basin. The model size is 10 km × 10 km × 5 km with ten dipping lithological layers, a double fault and 25 UCG reactors. Six different numerical simulation scenarios were investigated, considering the transpressive stress regime present in that part of the Upper Silesian Coal Basin. Our simulation results demonstrate that the minimum distance between the UCG reactors is about the six-fold of the coal seam thickness to avoid hydraulic communication between the single UCG

  15. The Effects of Coupling Agents on the Mechanical and Thermal Properties of Eucalyptus Flour/HDPE Composite

    Directory of Open Access Journals (Sweden)

    Metanawin Siripan

    2015-01-01

    Full Text Available The aim of this research was to study the effects of the coupling agents, FusabondTM E-528 (polyethylene-grafted maleic anhydride; PE-g-MA, MA and Amino Silane (Si, on the thermal properties, and mechanical properties of Eucalyptus flour-HDPE composite. Variation of the Eucalyptus flour contents in the HDPE resulted in properties of the composite. With increasing in the contents of Eucalyptus flour in polymer matrix, the mechanical properties of the HDPE composite decreased in EU-MA series samples while they were gradually decreased in EU-Si series samples. SEM micrographs showed the fracture surface of the HDPE/Eucalyptus composite at different ratios of Eucalyptus flour. SEM micrograpgh exhibited the dispersion of EU flour in polymer matrix. The samples of both coupling agents showed an increase in interfacial adhesion, observed for the considerable decreased of gaps between the matrix and the dispersed phase. However, the EU-MA sample appeared to be more uniformly than the EU-Si sample.

  16. Capturing intracellular pH dynamics by coupling its molecular mechanisms within a fully tractable mathematical model.

    Directory of Open Access Journals (Sweden)

    Yann Bouret

    Full Text Available We describe the construction of a fully tractable mathematical model for intracellular pH. This work is based on coupling the kinetic equations depicting the molecular mechanisms for pumps, transporters and chemical reactions, which determine this parameter in eukaryotic cells. Thus, our system also calculates the membrane potential and the cytosolic ionic composition. Such a model required the development of a novel algebraic method that couples differential equations for slow relaxation processes to steady-state equations for fast chemical reactions. Compared to classical heuristic approaches based on fitted curves and ad hoc constants, this yields significant improvements. This model is mathematically self-consistent and allows for the first time to establish analytical solutions for steady-state pH and a reduced differential equation for pH regulation. Because of its modular structure, it can integrate any additional mechanism that will directly or indirectly affect pH. In addition, it provides mathematical clarifications for widely observed biological phenomena such as overshooting in regulatory loops. Finally, instead of including a limited set of experimental results to fit our model, we show examples of numerical calculations that are extremely consistent with the wide body of intracellular pH experimental measurements gathered by different groups in many different cellular systems.

  17. Capturing intracellular pH dynamics by coupling its molecular mechanisms within a fully tractable mathematical model.

    Science.gov (United States)

    Bouret, Yann; Argentina, Médéric; Counillon, Laurent

    2014-01-01

    We describe the construction of a fully tractable mathematical model for intracellular pH. This work is based on coupling the kinetic equations depicting the molecular mechanisms for pumps, transporters and chemical reactions, which determine this parameter in eukaryotic cells. Thus, our system also calculates the membrane potential and the cytosolic ionic composition. Such a model required the development of a novel algebraic method that couples differential equations for slow relaxation processes to steady-state equations for fast chemical reactions. Compared to classical heuristic approaches based on fitted curves and ad hoc constants, this yields significant improvements. This model is mathematically self-consistent and allows for the first time to establish analytical solutions for steady-state pH and a reduced differential equation for pH regulation. Because of its modular structure, it can integrate any additional mechanism that will directly or indirectly affect pH. In addition, it provides mathematical clarifications for widely observed biological phenomena such as overshooting in regulatory loops. Finally, instead of including a limited set of experimental results to fit our model, we show examples of numerical calculations that are extremely consistent with the wide body of intracellular pH experimental measurements gathered by different groups in many different cellular systems.

  18. Modeling and experimental investigation of thermal-mechanical-electric coupling dynamics in a standing wave ultrasonic motor

    Science.gov (United States)

    Li, Xiang; Yao, Zhiyuan; He, Yigang; Dai, Shichao

    2017-09-01

    Ultrasonic motor operation relies on high-frequency vibration of a piezoelectric vibrator and interface friction between the stator and rotor/slider, which can cause temperature rise of the motor under continuous operation, and can affect motor parameters and performance in turn. In this paper, an integral model is developed to study the thermal-mechanical-electric coupling dynamics in a typical standing wave ultrasonic motor. Stick-slip motion at the contact interface and the temperature dependence of material parameters of the stator are taken into account in this model. The elastic, piezoelectric and dielectric material coefficients of the piezoelectric ceramic, as a function of temperature, are determined experimentally using a resonance method. The critical parameters in the model are identified via measured results. The resulting model can be used to evaluate the variation in output characteristics of the motor caused by the thermal-mechanical-electric coupling effects. Furthermore, the dynamic temperature rise of the motor can be accurately predicted under different input parameters using the developed model, which will contribute to improving the reliable life of a motor for long-term running.

  19. A variational formulation of the coupled thermo-mechanical boundary-value problem for general dissipative solids

    Science.gov (United States)

    Yang, Q.; Stainier, L.; Ortiz, M.

    2006-02-01

    A variational formulation of the coupled thermo-mechanical boundary-value problem for general dissipative solids is presented. The coupled thermo-mechanical boundary-value problem under consideration consists of the equilibrium problem for a deformable, inelastic and dissipative solid with the heat conduction problem appended in addition. The variational formulation allows for general dissipative solids, including finite elastic and plastic deformations, non-Newtonian viscosity, rate sensitivity, arbitrary flow and hardening rules, as well as heat conduction. We show that a joint potential function exists such that both the conservation of energy and the balance of linear momentum equations follow as Euler-Lagrange equations. The identification of the joint potential requires a careful distinction between equilibrium and external temperatures, which are equal at equilibrium. The variational framework predicts the fraction of dissipated energy that is converted to heat. A comparison of this prediction and experimental data suggests that α-titanium and Al2024-T conform to the variational framework.

  20. Coupled model analysis of the structure and nano-mechanical properties of dragonfly wings.

    Science.gov (United States)

    Sun, J Y; Pan, C X; Tong, J; Zhang, J

    2010-03-01

    To establish the quantitative model of the dragonfly wing the reconfiguration and nanoindentation technique were used. The mechanical properties of wings were measured by nanoindentre. Generally, the costa undertake is mainly pressure, and its mechanical properties should be the largest. However, in the nanoindentation test, the largest value of the reduced modulus (E(r)) and hardness (H) mainly appear in the radius, except the value at 0.7L (L is the wing length). The E(r) and H of the forewing were larger than that of the hindwing, except the value at 0.7L. The reversing engineering (3-D scanner) and AutoCAD were cooperated to reconfigure the dragonfly wing. Then the material parameters and skeleton transforms to a finite element analysis. The quantitative models were discussed in static range.

  1. Mechanical coupling between transsynaptic N-cadherin adhesions and actin flow stabilizes dendritic spines

    OpenAIRE

    Chazeau, Ana?l; Garcia, Mikael; Cz?nd?r, Katalin; Perrais, David; Tessier, B?atrice; Giannone, Gr?gory; Thoumine, Olivier

    2015-01-01

    The morphology of neuronal dendritic spines is a critical indicator of synaptic function. It is regulated by several factors, including the intracellular actin/myosin cytoskeleton and transcellular N-cadherin adhesions. To examine the mechanical relationship between these molecular components, we performed quantitative live-imaging experiments in primary hippocampal neurons. We found that actin turnover and structural motility were lower in dendritic spines than in immature filopodia and incr...

  2. A coupled electro-thermo-mechanical discontinuous Galerkin method applied on composite materials

    OpenAIRE

    Homsi, Lina; Noels, Ludovic

    2016-01-01

    Carbon fiber reinforced polymer composites have become increasingly important due to their unique properties which are appreciated in many practical applications such as low weight, low cost, low density, high mechanical characteristics. Moreover the range of their electrical conductivity can be controlled by the amount of carbon fibers. Carbon fiber reinforced polymer composites consist of at least two components, a polymer matrix (generally dielectric) and electrically conductive fillers. T...

  3. G protein-coupled receptor 56 regulates mechanical overload-induced muscle hypertrophy.

    Science.gov (United States)

    White, James P; Wrann, Christiane D; Rao, Rajesh R; Nair, Sreekumaran K; Jedrychowski, Mark P; You, Jae-Sung; Martínez-Redondo, Vicente; Gygi, Steven P; Ruas, Jorge L; Hornberger, Troy A; Wu, Zhidan; Glass, David J; Piao, Xianhua; Spiegelman, Bruce M

    2014-11-04

    Peroxisome proliferator-activated receptor gamma coactivator 1-alpha 4 (PGC-1α4) is a protein isoform derived by alternative splicing of the PGC1α mRNA and has been shown to promote muscle hypertrophy. We show here that G protein-coupled receptor 56 (GPR56) is a transcriptional target of PGC-1α4 and is induced in humans by resistance exercise. Furthermore, the anabolic effects of PGC-1α4 in cultured murine muscle cells are dependent on GPR56 signaling, because knockdown of GPR56 attenuates PGC-1α4-induced muscle hypertrophy in vitro. Forced expression of GPR56 results in myotube hypertrophy through the expression of insulin-like growth factor 1, which is dependent on Gα12/13 signaling. A murine model of overload-induced muscle hypertrophy is associated with increased expression of both GPR56 and its ligand collagen type III, whereas genetic ablation of GPR56 expression attenuates overload-induced muscle hypertrophy and associated anabolic signaling. These data illustrate a signaling pathway through GPR56 which regulates muscle hypertrophy associated with resistance/loading-type exercise.

  4. Mechanism study of biopolymer hair as a coupled thermo-water responsive smart material

    Science.gov (United States)

    Xiao, Xueliang; Zhou, Hongtao; Qian, Kun

    2017-03-01

    Animal hairs existing broadly in nature are found to be effectively responsive to stimuli of heat and water in sequence for shape deformation and recovery, namely, coupled shape memory function (CSMF). In the paper, the ability of thermo-water sensitive CSMF was first time investigated for animal hairs, the structural and molecular networks for net-points and switches were therefrom identified. Experimentally, animal hair manifested a high ability of shape fixation in thermal processing and good shape recovery by water stimulus. Characterizations of two stimuli (heating and hydration) were performed systematically on hair’s deformation, recovery, viscoelasticity and chemical components (crystalline phase, key bonds inamorphous area). The variations of related chemical components in molecular networks were also explored. A hybrid structural network model was thereafter proposed to interpret the thermo-water sensitive CSMF of hair. This study of two-sequential-stimuli CSMF is original and inspired to explore more complex functions of other smart natural materials and expected to make much smarter synthetic polymers.

  5. Model of polar auxin transport coupled to mechanical forces retrieves robust morphogenesis along the Arabidopsis root

    Science.gov (United States)

    Romero-Arias, J. Roberto; Hernández-Hernández, Valeria; Benítez, Mariana; Alvarez-Buylla, Elena R.; Barrio, Rafael A.

    2017-03-01

    Stem cells are identical in many scales, they share the same molecular composition, DNA, genes, and genetic networks, yet they should acquire different properties to form a functional tissue. Therefore, they must interact and get some external information from their environment, either spatial (dynamical fields) or temporal (lineage). In this paper we test to what extent coupled chemical and physical fields can underlie the cell's positional information during development. We choose the root apical meristem of Arabidopsis thaliana to model the emergence of cellular patterns. We built a model to study the dynamics and interactions between the cell divisions, the local auxin concentration, and physical elastic fields. Our model recovers important aspects of the self-organized and resilient behavior of the observed cellular patterns in the Arabidopsis root, in particular, the reverse fountain pattern observed in the auxin transport, the PIN-FORMED (protein family of auxin transporters) polarization pattern and the accumulation of auxin near the region of maximum curvature in a bent root. Our model may be extended to predict altered cellular patterns that are expected under various applied auxin treatments or modified physical growth conditions.

  6. A battery model that fully couples mechanics and electrochemistry at both particle and electrode levels by incorporation of particle interaction

    Science.gov (United States)

    Wu, Bin; Lu, Wei

    2017-08-01

    This paper develops a multi-scale mechanical-electrochemical model which enables fully coupled mechanics and electrochemistry at both particle and electrode levels. At the particle level, solid diffusion is modeled using a generalized chemical potential to capture the effects of mechanical stress and phase transformation. At the electrode level, the stress arising from particle interaction is incorporated in a continuum model. This particle interaction stress is in addition to the traditional concept of intercalation stress inside isolated particles. The particle and continuum electrode levels are linked by the particle interaction stress as loads on the particle surface, and by consideration of stress on the electrochemical reaction rate on the particle surface. The effect of mechanical stress on electrochemical reaction results in a stress-dependent over-potential between particle and electrolyte. Stress gradient in an electrode leads to inhomogeneous intercalation/deintercalation currents for particles depending on their interaction stress with neighbors, resulting in stress gradient induced inhomogeneous state of charge. Conversely, non-uniform intercalation/deintercalation currents in an electrode lead to stress between particles. With this model we have an important finding: an electrochemically inactive region in an electrode causes stress built-up. This model provides a powerful tool to address various problems such as fracture in-between particles.

  7. Cargo-shell and cargo-cargo couplings govern the mechanics of artificially loaded virus-derived cages

    Science.gov (United States)

    Llauró, Aida; Luque, Daniel; Edwards, Ethan; Trus, Benes L.; Avera, John; Reguera, David; Douglas, Trevor; Pablo, Pedro J. De; Castón, José R.

    2016-04-01

    Nucleic acids are the natural cargo of viruses and key determinants that affect viral shell stability. In some cases the genome structurally reinforces the shell, whereas in others genome packaging causes internal pressure that can induce destabilization. Although it is possible to pack heterologous cargoes inside virus-derived shells, little is known about the physical determinants of these artificial nanocontainers' stability. Atomic force and three-dimensional cryo-electron microscopy provided mechanical and structural information about the physical mechanisms of viral cage stabilization beyond the mere presence/absence of cargos. We analyzed the effects of cargo-shell and cargo-cargo interactions on shell stability after encapsulating two types of proteinaceous payloads. While bound cargo to the inner capsid surface mechanically reinforced the capsid in a structural manner, unbound cargo diffusing freely within the shell cavity pressurized the cages up to ~30 atm due to steric effects. Strong cargo-cargo coupling reduces the resilience of these nanocompartments in ~20% when bound to the shell. Understanding the stability of artificially loaded nanocages will help to design more robust and durable molecular nanocontainers.Nucleic acids are the natural cargo of viruses and key determinants that affect viral shell stability. In some cases the genome structurally reinforces the shell, whereas in others genome packaging causes internal pressure that can induce destabilization. Although it is possible to pack heterologous cargoes inside virus-derived shells, little is known about the physical determinants of these artificial nanocontainers' stability. Atomic force and three-dimensional cryo-electron microscopy provided mechanical and structural information about the physical mechanisms of viral cage stabilization beyond the mere presence/absence of cargos. We analyzed the effects of cargo-shell and cargo-cargo interactions on shell stability after encapsulating two

  8. Bioinspired coupled helical coils for soft tissue engineering of tubular structures - Improved mechanical behavior of tubular collagen type I templates.

    Science.gov (United States)

    Janke, H P; Bohlin, J; Lomme, R M L M; Mihaila, S M; Hilborn, J; Feitz, W F J; Oosterwijk, E

    2017-09-01

    The design of constructs for tubular tissue engineering is challenging. Most biomaterials need to be reinforced with supporting structures such as knittings, meshes or electrospun material to comply with the mechanical demands of native tissues. In this study, coupled helical coils (CHCs) were manufactured to mimic collagen fiber orientation as found in nature. Monofilaments of different commercially available biodegradable polymers were wound and subsequently fused, resulting in right-handed and left-handed polymer helices fused together in joints where the filaments cross. CHCs of different polymer composition were tested to determine the tensile strength, strain recovery, hysteresis, compressive strength and degradation of CHCs of different composition. Subsequently, seamless and stable hybrid constructs consisting of PDSII® USP 2-0 CHCs embedded in porous collagen type I were produced. Compared to collagen alone, this hybrid showed superior strain recovery (93.5±0.9% vs 71.1±12.6% in longitudinal direction; 87.1±6.6% vs 57.2±4.6% in circumferential direction) and hysteresis (18.9±2.7% vs 51.1±12.0% in longitudinal direction; 11.5±4.6% vs 46.3±6.3% in circumferential direction). Furthermore, this hybrid construct showed an improved Young's modulus in both longitudinal (0.5±0.1MPavs 0.2±0.1MPa; 2.5-fold) and circumferential (1.65±0.07MPavs (2.9±0.3)×10-2MPa; 57-fold) direction, respectively, compared to templates created from collagen alone. Moreover, hybrid template characteristics could be modified by changing the CHC composition and CHCs were produced showing a mechanical behavior similar to the native ureter. CHC-enforced templates, which are easily tunable to meet different demands may be promising for tubular tissue engineering. Most tubular constructs lack sufficient strength and tunability to comply with the mechanical demands of native tissues. Therefore, we embedded coupled helical coils (CHCs) produced from biodegradable polymers - to

  9. Mechanical coupling between transsynaptic N-cadherin adhesions and actin flow stabilizes dendritic spines.

    Science.gov (United States)

    Chazeau, Anaël; Garcia, Mikael; Czöndör, Katalin; Perrais, David; Tessier, Béatrice; Giannone, Grégory; Thoumine, Olivier

    2015-03-01

    The morphology of neuronal dendritic spines is a critical indicator of synaptic function. It is regulated by several factors, including the intracellular actin/myosin cytoskeleton and transcellular N-cadherin adhesions. To examine the mechanical relationship between these molecular components, we performed quantitative live-imaging experiments in primary hippocampal neurons. We found that actin turnover and structural motility were lower in dendritic spines than in immature filopodia and increased upon expression of a nonadhesive N-cadherin mutant, resulting in an inverse relationship between spine motility and actin enrichment. Furthermore, the pharmacological stimulation of myosin II induced the rearward motion of actin structures in spines, showing that myosin II exerts tension on the actin network. Strikingly, the formation of stable, spine-like structures enriched in actin was induced at contacts between dendritic filopodia and N-cadherin-coated beads or micropatterns. Finally, computer simulations of actin dynamics mimicked various experimental conditions, pointing to the actin flow rate as an important parameter controlling actin enrichment in dendritic spines. Together these data demonstrate that a clutch-like mechanism between N-cadherin adhesions and the actin flow underlies the stabilization of dendritic filopodia into mature spines, a mechanism that may have important implications in synapse initiation, maturation, and plasticity in the developing brain. © 2015 Chazeau, Garcia, Czöndör, et al. This article is distributed by The American Society for Cell Biology under license from the author(s). Two months after publication it is available to the public under an Attribution–Noncommercial–Share Alike 3.0 Unported Creative Commons License (http://creativecommons.org/licenses/by-nc-sa/3.0).

  10. Seismicity induced by CO2 injection: lesson learned from coupled hydro-mechanical modeling

    Science.gov (United States)

    Rinaldi, Antonio Pio; Rutqvist, Jonny; Urpi, Luca; Cappa, Frederic; Jeanne, Pierre; Vilarrasa, Victor

    2017-04-01

    Overpressure caused by the direct injection of CO2 into a deep sedimentary system may produce changes in the state of stress, as well as, have an impact on the sealing capabilities of the targeted system. The importance of geomechanics including the potential for reactivating faults associated with large-scale geologic carbon sequestration operations has recently become more widely recognized. In this context, here we review and summarize some recent modeling efforts, aimed at understanding the possible seismicity induced by CO2 storage and its relation to potential leakage to shallow groundwater aquifer during active injection. The simulations were conducted using TOUGH-FLAC, a simulator for coupled multiphase flow and geomechanical modeling. We carried out both quasi-static and dynamic simulations, with an explicit representation of a fault. In the case of quasi-static modeling, a strain softening Mohr-Coulomb model was used to model a slip-weakening fault slip behavior, enabling modeling of sudden slip that was interpreted as a seismic event, with a moment magnitude evaluated using formulas from seismology. In the case of dynamic modeling, we simulate the fault behavior as strain-softening or rate-dependent, analyzing the frequency behavior at surface and the possible effects of friction properties on slip. This work aims at studying the fault responses during carbon dioxide injection, focusing on the short-term (5 years) integrity of the storage repository, and hence, on the potential leakage towards shallow groundwater aquifers. We account for stress/strain-dependent permeability and study both the fault reactivation and the leakage through the fault zone. We analyze several scenarios related to the injected amount of CO2 (and hence related to potential overpressure) involving both minor and major faults, and study induced seismicity and leakage for different stress/strain permeability coupling functions, as well as increasing the complexity of the system in

  11. Coupled transverse and torsional vibrations in a mechanical system with two identical beams

    Science.gov (United States)

    Vlase, S.; Marin, M.; Scutaru, M. L.; Munteanu, R.

    2017-06-01

    The paper aims to study a plane system with bars, with certain symmetries. Such problems can be encountered frequently in industry and civil engineering. Considerations related to the economy of the design process, constructive simplicity, cost and logistics make the use of identical parts a frequent procedure. The paper aims to determine the properties of the eigenvalues and eigenmodes for transverse and torsional vibrations of a mechanical system where two of the three component bars are identical. The determination of these properties allows the calculus effort and the computation time and thus increases the accuracy of the results in such matters.

  12. Mechanisms of molecular electronic rectification through electronic levels with strong vibrational coupling

    DEFF Research Database (Denmark)

    Kuznetsov, A.M.; Ulstrup, Jens

    2002-01-01

    , corresponding to the fully diabatic limit. The rectification process then reduces to a sequence of vibrationally relaxed single-electron transfer steps. In the limits where the interactions are strong, denoted as the partially and fully adiabatic limits, the character of the rectification process is different......, and electron flow proceeds coherently, without vibrational relaxation. In still another class of mechanisms the electronic level broadening of either donor or acceptor from the adjacent electrode is so strong that it is comparable to the vibrational broadening. The process then reduces to a three...

  13. Coupled transverse and torsional vibrations in a mechanical system with two identical beams

    Directory of Open Access Journals (Sweden)

    S. Vlase

    2017-06-01

    Full Text Available The paper aims to study a plane system with bars, with certain symmetries. Such problems can be encountered frequently in industry and civil engineering. Considerations related to the economy of the design process, constructive simplicity, cost and logistics make the use of identical parts a frequent procedure. The paper aims to determine the properties of the eigenvalues and eigenmodes for transverse and torsional vibrations of a mechanical system where two of the three component bars are identical. The determination of these properties allows the calculus effort and the computation time and thus increases the accuracy of the results in such matters.

  14. Action and perception are temporally coupled by a common mechanism that leads to a timing misperception.

    Science.gov (United States)

    Pretegiani, Elena; Astefanoaei, Corina; Daye, Pierre M; FitzGibbon, Edmond J; Creanga, Dorina-Emilia; Rufa, Alessandra; Optican, Lance M

    2015-01-28

    We move our eyes to explore the world, but visual areas determining where to look next (action) are different from those determining what we are seeing (perception). Whether, or how, action and perception are temporally coordinated is not known. The preparation time course of an action (e.g., a saccade) has been widely studied with the gap/overlap paradigm with temporal asynchronies (TA) between peripheral target onset and fixation point offset (gap, synchronous, or overlap). However, whether the subjects perceive the gap or overlap, and when they perceive it, has not been studied. We adapted the gap/overlap paradigm to study the temporal coupling of action and perception. Human subjects made saccades to targets with different TAs with respect to fixation point offset and reported whether they perceived the stimuli as separated by a gap or overlapped in time. Both saccadic and perceptual report reaction times changed in the same way as a function of TA. The TA dependencies of the time change for action and perception were very similar, suggesting a common neural substrate. Unexpectedly, in the perceptual task, subjects misperceived lights overlapping by less than ∼100 ms as separated in time (overlap seen as gap). We present an attention-perception model with a map of prominence in the superior colliculus that modulates the stimulus signal's effectiveness in the action and perception pathways. This common source of modulation determines how competition between stimuli is resolved, causes the TA dependence of action and perception to be the same, and causes the misperception. Copyright © 2015 the authors 0270-6474/15/351493-12$15.00/0.

  15. Action and Perception Are Temporally Coupled by a Common Mechanism That Leads to a Timing Misperception

    Science.gov (United States)

    Astefanoaei, Corina; Daye, Pierre M.; FitzGibbon, Edmond J.; Creanga, Dorina-Emilia; Rufa, Alessandra; Optican, Lance M.

    2015-01-01

    We move our eyes to explore the world, but visual areas determining where to look next (action) are different from those determining what we are seeing (perception). Whether, or how, action and perception are temporally coordinated is not known. The preparation time course of an action (e.g., a saccade) has been widely studied with the gap/overlap paradigm with temporal asynchronies (TA) between peripheral target onset and fixation point offset (gap, synchronous, or overlap). However, whether the subjects perceive the gap or overlap, and when they perceive it, has not been studied. We adapted the gap/overlap paradigm to study the temporal coupling of action and perception. Human subjects made saccades to targets with different TAs with respect to fixation point offset and reported whether they perceived the stimuli as separated by a gap or overlapped in time. Both saccadic and perceptual report reaction times changed in the same way as a function of TA. The TA dependencies of the time change for action and perception were very similar, suggesting a common neural substrate. Unexpectedly, in the perceptual task, subjects misperceived lights overlapping by less than ∼100 ms as separated in time (overlap seen as gap). We present an attention-perception model with a map of prominence in the superior colliculus that modulates the stimulus signal's effectiveness in the action and perception pathways. This common source of modulation determines how competition between stimuli is resolved, causes the TA dependence of action and perception to be the same, and causes the misperception. PMID:25632126

  16. Vibronic Dynamics of the Ultrafast all-trans to 13-cis Photoisomerization of Retinal in Channelrhodopsin-1.

    Science.gov (United States)

    Schnedermann, Christoph; Muders, Vera; Ehrenberg, David; Schlesinger, Ramona; Kukura, Philipp; Heberle, Joachim

    2016-04-13

    Channelrhodopsins are light-gated ion channels with extensive applications in optogenetics. Channelrhodopsin-1 from Chlamydomonas augustae (CaChR1) exhibits a red-shifted absorption spectrum as compared to Channelrhodopsin-2, which is highly beneficial for optogenetic application. The primary event in the photocycle of CaChR1 involves an isomerization of the protein-bound retinal chromophore. Here, we apply highly time-resolved vibronic spectroscopy to reveal the electronic and structural dynamics associated with the first step of the photocycle of CaChR1. We observe vibrationally coherent formation of the P1 intermediate exhibiting a twisted 13-cis retinal with a 110 ± 7 fs time constant. Comparison with low-temperature resonance Raman spectroscopy of the corresponding trapped photoproduct demonstrates that this rapidly formed P1 intermediate is stable for several hundreds of nanoseconds.

  17. A visoelastic constitutive model for magneto-mechanical coupling of magnetorheological elastomers

    Science.gov (United States)

    Kou, Yong; Jin, Ke; Xu, Liqin; Zheng, Xiaojing

    2017-11-01

    This paper focuses on the behavior of field-dependent viscoelasticity for magnetorheological elastomers (MREs). A novel nonlinear constitutive model for magneto-viscoelastic behavior of MREs is proposed. The model considered here is thermodynamically motivated and based on the second law. An extended three-parameter standard linear solid model is proposed to describe the viscoelastic behavior of MREs, where the effect of particles on the elastomers at zero field is taken into account. Furthermore, the nonlinear magnetization and the local magnetic field within the ferromagnetic particle are incorporated to describe field-dependent constitutive behavior based on the dipole model. Then a set of analytical expressions of the constitutive law for MREs are obtained, and the parameters appearing in the model can be determined by those measurable experiments in mechanics and physics. The quantitative results demonstrate that this model can well capture the constitutive relation under both quasi-static and dynamic shear loading.

  18. Ca2+-Dependent Regulations and Signaling in Skeletal Muscle: From Electro-Mechanical Coupling to Adaptation

    Directory of Open Access Journals (Sweden)

    Sebastian Gehlert

    2015-01-01

    Full Text Available Calcium (Ca2+ plays a pivotal role in almost all cellular processes and ensures the functionality of an organism. In skeletal muscle fibers, Ca2+ is critically involved in the innervation of skeletal muscle fibers that results in the exertion of an action potential along the muscle fiber membrane, the prerequisite for skeletal muscle contraction. Furthermore and among others, Ca2+ regulates also intracellular processes, such as myosin-actin cross bridging, protein synthesis, protein degradation and fiber type shifting by the control of Ca2+-sensitive proteases and transcription factors, as well as mitochondrial adaptations, plasticity and respiration. These data highlight the overwhelming significance of Ca2+ ions for the integrity of skeletal muscle tissue. In this review, we address the major functions of Ca2+ ions in adult muscle but also highlight recent findings of critical Ca2+-dependent mechanisms essential for skeletal muscle-regulation and maintenance.

  19. Adaptive coupling between damage mechanics and peridynamics: a route for objective simulation of material degradation up to complete failure

    KAUST Repository

    Han, Fei

    2016-05-17

    The objective (mesh-independent) simulation of evolving discontinuities, such as cracks, remains a challenge. Current techniques are highly complex or involve intractable computational costs, making simulations up to complete failure difficult. We propose a framework as a new route toward solving this problem that adaptively couples local-continuum damage mechanics with peridynamics to objectively simulate all the steps that lead to material failure: damage nucleation, crack formation and propagation. Local-continuum damage mechanics successfully describes the degradation related to dispersed microdefects before the formation of a macrocrack. However, when damage localizes, it suffers spurious mesh dependency, making the simulation of macrocracks challenging. On the other hand, the peridynamic theory is promising for the simulation of fractures, as it naturally allows discontinuities in the displacement field. Here, we present a hybrid local-continuum damage/peridynamic model. Local-continuum damage mechanics is used to describe “volume” damage before localization. Once localization is detected at a point, the remaining part of the energy is dissipated through an adaptive peridynamic model capable of the transition to a “surface” degradation, typically a crack. We believe that this framework, which actually mimics the real physical process of crack formation, is the first bridge between continuum damage theories and peridynamics. Two-dimensional numerical examples are used to illustrate that an objective simulation of material failure can be achieved by this method.

  20. $K$-essence model from the mechanical approach point of view: coupled scalar field and the late cosmic acceleration

    CERN Document Server

    Bouhmadi-López, Mariam; Marto, João; Morais, João; Zhuk, Alexander

    2016-01-01

    In this paper, we consider the Universe at the late stage of its evolution and deep inside the cell of uniformity. At these scales, we can consider the Universe to be filled with dust-like matter in the form of discretely distributed galaxies, a $K$-essence scalar field, playing the role of dark energy, and radiation as matter sources. We investigate such a Universe in the mechanical approach. This means that the peculiar velocities of the inhomogeneities (in the form of galaxies) as well as the fluctuations of the other perfect fluids are non-relativistic. Such fluids are designated as coupled because they are concentrated around the inhomogeneities. In the present paper, we investigate the conditions under which the $K$-essence scalar field with the most general form for its action can become coupled. We investigate at the background level three particular examples of the $K$-essence models: (i) the pure kinetic $K$-essence field, (ii) a $K$-essence with a constant speed of sound and (iii) the $K$-essence m...

  1. Mechanism of conformational coupling in SecA: Key role of hydrogen-bonding networks and water interactions.

    Science.gov (United States)

    Milenkovic, Stefan; Bondar, Ana-Nicoleta

    2016-02-01

    SecA uses the energy yielded by the binding and hydrolysis of adenosine triphosphate (ATP) to push secretory pre-proteins across the plasma membrane in bacteria. Hydrolysis of ATP occurs at the nucleotide-binding site, which contains the conserved carboxylate groups of the DEAD-box helicases. Although crystal structures provide valuable snapshots of SecA along its reaction cycle, the mechanism that ensures conformational coupling between the nucleotide-binding site and the other domains of SecA remains unclear. The observation that SecA contains numerous hydrogen-bonding groups raises important questions about the role of hydrogen-bonding networks and hydrogen-bond dynamics in long-distance conformational couplings. To address these questions, we explored the molecular dynamics of SecA from three different organisms, with and without bound nucleotide, in water. By computing two-dimensional hydrogen-bonding maps we identify networks of hydrogen bonds that connect the nucleotide-binding site to remote regions of the protein, and sites in the protein that respond to specific perturbations. We find that the nucleotide-binding site of ADP-bound SecA has a preferred geometry whereby the first two carboxylates of the DEAD motif bridge via hydrogen-bonding water. Simulations of a mutant with perturbed ATP hydrolysis highlight the water-bridged geometry as a key structural element of the reaction path. Copyright © 2015. Published by Elsevier B.V.

  2. Impact analysis of the thermal mechanical coupling characteristics of graphite morphologies during laser cladding of gray cast iron

    Science.gov (United States)

    Yi, Peng; Liu, Yancong; Fan, Changfeng; Zhan, Xianghua; Xu, Pengyun; Liu, Tuo

    2017-05-01

    Cladding and numerical experiments on thermodynamic coupling were conducted to determine the thermal response features and microcracks of graphite and environment phases during surface laser cladding of gray cast iron. A micromodel of graphite-environment phase was established using numerical methods. On the basis of this model, a quantitative analysis on the thermal mechanical coupling characteristics of microstructures was realized, the relationship with microcracks at tip of graphite was established, and the influence of morphological difference on local stress concentration was obtained. Results showed considerable stress concentration at the tip of graphite during cooling stage, and on the whole, the stress concentration at both ends of graphite was in direct proportion to the length of the graphite. Moreover, sufficiently short graphite resulted in further increase in stress concentration. The influence caused by tip angle was more considerable than that of length, and sharpness was in direct proportion to stress concentration. For stress fields at both ends of dimer graphite, collinear distribution easily caused stress concentration, and more obvious stress concentration was observed when the two tips were closer. The interactive effect was weak and the influence on stress concentration was minimal when two graphite pieces were in parallel or vertical distribution.

  3. Bonding Strength Effects in Hydro-Mechanical Coupling Transport in Granular Porous Media by Pore-Scale Modeling

    Directory of Open Access Journals (Sweden)

    Zhiqiang Chen

    2016-03-01

    Full Text Available The hydro-mechanical coupling transport process of sand production is numerically investigated with special attention paid to the bonding effect between sand grains. By coupling the lattice Boltzmann method (LBM and the discrete element method (DEM, we are able to capture particles movements and fluid flows simultaneously. In order to account for the bonding effects on sand production, a contact bond model is introduced into the LBM-DEM framework. Our simulations first examine the experimental observation of “initial sand production is evoked by localized failure” and then show that the bonding or cement plays an important role in sand production. Lower bonding strength will lead to more sand production than higher bonding strength. It is also found that the influence of flow rate on sand production depends on the bonding strength in cemented granular media, and for low bonding strength sample, the higher the flow rate is, the more severe the erosion found in localized failure zone becomes.

  4. Mechanically flexible waveguide arrays for optical chip-to-chip coupling

    Science.gov (United States)

    Peters, Tjitte-Jelte; Tichem, Marcel

    2016-03-01

    This paper reports on the progress related to a multichannel photonic alignment concept, which aims to achieve submicrometer alignment of the waveguides of two photonic integrated circuits (PICs). The concept consists of two steps: chip-to-chip positioning and fixing provide a coarse alignment after which waveguide-to-waveguide positioning and fixing result in a fine alignment. For the waveguide-to-waveguide alignment, mechanically flexible waveguides are used. Positioning of the waveguides is performed by integrated MEMS actuators. The flexible waveguides and the actuators are both integrated in one of the PICs. This paper reports on the fabrication and the mechanical characterization of the suspended waveguide structures. The flexible waveguide array is created in a PIC which is based on TriPleX technology, i.e. a silicon nitride (Si3N4) core encapsulated in a silicon dioxide (SiO2) cladding. The realized flexible waveguide structures consist of parallel cantilevered waveguide beams and a crossbar that connects the free ends of the waveguide beams. The fabrication of suspended structures consisting of a thick, i.e. 15 µm, TriPleX layer stack is challenged by the compressive mean stress in the SiO2. We have developed a fabrication method for the reliable release of flexible TriPleX structures, resulting in a 96% yield of cantilever beams. The realized suspended waveguide arrays have a natural out-of-plane deformation, which is studied using white light interferometry. Suspended waveguide beams reveal a downward slope at the base of the beams close to 0:5_. In addition to this slope, the beams have a concave upward profile. The constant curvature over the length of the waveguide beams is measured to range from 0:2 µm to 0:8 µm. The profiles measured over the length of the crossbars do not seem to follow a circular curvature. The variation in deflection within crossbars is measured to be smaller than 0:2 µm.

  5. Coupled Electro-thermal-mechanical and Transient Characteristic for Micro Gas Pressure Sensor Micro-hotplate-based

    Directory of Open Access Journals (Sweden)

    Rencheng Jin

    2011-08-01

    Full Text Available The electrothermal theoretical analysis of micro-hotplate-based air pressure sensor is carried out and its model is built up, which is based on the classical heat transfer theory and rarefied gas dynamics. According to the heat transfer theory analysis of the micro hotplate (MHP and the thermal finite element simulation, coupled electro-thermal-mechanical model of micro-hotplate-based air pressure sensor is established. The finite element analysis software ANSYS helps to process thermal analysis for the micro hotplate, and the appropriate width of supporting bridge is chosen. The paper carried out a transient response analysis for the micro hotplate, which showed the changing process of the temperature and deformation of MHP in detail for further study. The research work provided a more feasible analysis method in the theoretical study of micro hotplate.

  6. Validation of a 3-D, Thermo-Mechanically Coupled Model for Multi-Pass Rolling in a Reversing Mill

    Science.gov (United States)

    Rhee, Moono; Wang, Paul; Li, Ming; Becker, Richard

    2004-06-01

    A three dimensional numerical model simulating multi-pass, hot rolling on a reversing mill has been developed to analyze deformation patterns and shape changes of a rolled ingot. Validation simulations through 15 passes with an 86% reduction have been performed using the thermo-mechanically coupled model to track the evolution of the deformed ingot geometry. The heat transfer coefficient for thermal conduction between the rolls and slab has been estimated in accordance with experimental data, and heat transfer to the air and coolant outside of the roll bite is included. A hyperbolic sine model using the Zener-Hollomon parameter is used to capture the temperature and strain rate dependence of the aluminum alloy. A Coulomb friction model with a flow strength dependent maximum limit on the interfacial shear stress was employed between the rolls and ingot. Results of validation simulations and comparisons with experiments focusing on the ingot shape evolution are discussed.

  7. Molecular Mechanism for Inhibition of G Protein-Coupled Receptor Kinase 2 by a Selective RNA Aptamer

    Energy Technology Data Exchange (ETDEWEB)

    Tesmer, Valerie M.; Lennarz, Sabine; Mayer, Günter; Tesmer, John J.G. (Bonn); (Michigan)

    2012-08-31

    Cardiovascular homeostasis is maintained in part by the rapid desensitization of activated heptahelical receptors that have been phosphorylated by G protein-coupled receptor kinase 2 (GRK2). However, during chronic heart failure GRK2 is upregulated and believed to contribute to disease progression. We have determined crystallographic structures of GRK2 bound to an RNA aptamer that potently and selectively inhibits kinase activity. Key to the mechanism of inhibition is the positioning of an adenine nucleotide into the ATP-binding pocket and interactions with the basic {alpha}F-{alpha}G loop region of the GRK2 kinase domain. Constraints imposed on the RNA by the terminal stem of the aptamer also play a role. These results highlight how a high-affinity aptamer can be used to selectively trap a novel conformational state of a protein kinase.

  8. The coupled thermo-mechanical-microstructural finite element modeling of hot stamping process in 22MnB5 steel

    Science.gov (United States)

    Chen, Xiangjun; Xiao, Namin; Li, Dianzhong; Li, Guangyao; Sun, Guangyong

    2013-12-01

    In this study, a coupled thermo-mechanical-microstructural finite element model based on the subroutine of commercial software ABAQUS is developed to predict the hot stamping process in 22MnB5 steel. The Johnson-Mehl-Avrami-Kolmogorov type model with Scheil' additivity rule and Koistinen-Marburger model are adopted to simulate the diffusional phase transformation and diffusionless one respectively. During the calculation of temperature and stress/strain field, the contributions of microstructure evolution, e.g. transformation latent heat, transformation strain, and transformation plasticity are taken into account, which give more insight of the material response. The model allows to evaluate the transient stress and strain distributions, the final microstructure constituent and the final distortion of the sheet part during the press quenching process. The effect of transformation plasticity on the geometry precision and the residual stress are discussed.

  9. The coupled and uncoupled mechanisms by which trans-acting factors regulate mRNA stability and translation.

    Science.gov (United States)

    Fukao, Akira; Fujiwara, Toshinobu

    2017-04-01

    In mammals, spatiotemporal control of protein synthesis plays a key role in the post-transcriptional regulation of gene expression during cell proliferation, development and differentiation and RNA-binding proteins (RBPs) and microRNAs (miRNAs) are required for this phenomenon. RBPs and miRNAs control the levels of mRNA protein products by regulating mRNA stability and translation. Recent studies have shown that RBPs and miRNAs simultaneously regulate mRNA stability and translation, and that the differential functions of RBPs and miRNAs are dependent on their interaction partners. Here, we summarize the coupled- and uncoupled mechanisms by which trans-acting factors regulate mRNA stability and translation. © The Authors 2016. Published by Oxford University Press on behalf of the Japanese Biochemical Society. All rights reserved.

  10. Effect of Coupling Agent on Mechanical Properties of Palm Petiole Nanofiber Reinforced Composite

    Science.gov (United States)

    Vinod Kumar, T.; Chandrasekaran, M.; Santhanam, V.; Sudharsan, V. D.

    2017-03-01

    Composites have replaced conventional materials due to their advantages such as low cost, low density, high strength, etc. recently the research has been focused on natural fibers as a suitable replacement for synthetic fibers for reinforcement in composites. Hence, in this work, natural fiber is extracted from palm petiole and this fiber is investigated for reinforcement in epoxy polymer. The fiber is subjected to different chemical treatments for enhancing the surface wetting and Nano cellulose will also be extracted from the fiber. The composite will be fabricated by using handlay-up method by using 1%, 2%, 3% volume fraction of cellulose nanofiber in the epoxy resin. It is observed that the increase of the nanofiber in 3% volume fraction gives the good tensile, flexural and impact strength. So they obtained chemically treated cellulose nanofiber was treated with the amino propyl triethoxysilane and 3% of the silanesilane treated nano-fiber fabricated. Then the mechanical testings of this is compared with the 3% of chemically treated nano-fiber composite. The silane treated nanofiber gives the best results.

  11. Coupling mechanism between wear and oxidation processes of 304 stainless steel in hydrogen peroxide environments.

    Science.gov (United States)

    Dong, Conglin; Yuan, Chengqing; Bai, Xiuqin; Li, Jian; Qin, Honglin; Yan, Xinping

    2017-05-24

    Stainless steel is widely used in strongly oxidizing hydrogen peroxide (H2O2) environments. It is crucial to study its wear behaviour and failure mode. The tribological properties and oxidation of 304 stainless steel were investigated using a MMW-1 tribo-tester with a three-electrode setup in H2O2 solutions with different concentrations. Corrosion current densities (CCDs), coefficients of frictions (COFs), wear mass losses, wear surface topographies, and metal oxide films were analysed and compared. The results show that the wear process and oxidation process interacted significantly with each other. Increasing the concentration of H2O2 or the oxidation time was useful to form a layer of integrated, homogeneous, compact and thick metal oxide film. The dense metal oxide films with higher mechanical strengths improved the wear process and also reduced the oxidation reaction. The wear process removed the metal oxide films to increase the oxidation reaction. Theoretical data is provided for the rational design and application of friction pairs in oxidation corrosion conditions.

  12. Mechanical coupling of microtubule-dependent motor teams during peroxisome transport in Drosophila S2 cells.

    Science.gov (United States)

    De Rossi, María Cecilia; Wetzler, Diana E; Benseñor, Lorena; De Rossi, María Emilia; Sued, Mariela; Rodríguez, Daniela; Gelfand, Vladimir; Bruno, Luciana; Levi, Valeria

    2017-12-01

    Intracellular transport requires molecular motors that step along cytoskeletal filaments actively dragging cargoes through the crowded cytoplasm. Here, we explore the interplay of the opposed polarity motors kinesin-1 and cytoplasmic dynein during peroxisome transport along microtubules in Drosophila S2 cells. We used single particle tracking with nanometer accuracy and millisecond time resolution to extract quantitative information on the bidirectional motion of organelles. The transport performance was studied in cells expressing a slow chimeric plus-end directed motor or the kinesin heavy chain. We also analyzed the influence of peroxisomes membrane fluidity in methyl-β-ciclodextrin treated cells. The experimental data was also confronted with numerical simulations of two well-established tug of war scenarios. The velocity distributions of retrograde and anterograde peroxisomes showed a multimodal pattern suggesting that multiple motor teams drive transport in either direction. The chimeric motors interfered with the performance of anterograde transport and also reduced the speed of the slowest retrograde team. In addition, increasing the fluidity of peroxisomes membrane decreased the speed of the slowest anterograde and retrograde teams. Our results support the existence of a crosstalk between opposed-polarity motor teams. Moreover, the slowest teams seem to mechanically communicate with each other through the membrane to trigger transport. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Investigation of cold extrusion process using coupled thermo-mechanical FEM analysis and adaptive friction modeling

    Science.gov (United States)

    Görtan, Mehmet Okan

    2017-10-01

    Cold extrusion processes are known for their excellent material usage as well as high efficiency in the production of large batches. Although the process starts at room temperature, workpiece temperatures may rise above 200°C. Moreover, contact normal stresses can exceed 2500 MPa, whereas surface enlargement values can reach up to 30. These changes affects friction coefficients in cold extrusion processes. In the current study, friction coefficients between a plain carbon steel C4C (1.0303) and a tool steel (1.2379) are determined dependent on temperature and contact pressure using the sliding compression test (SCT). In order to represent contact normal stress and temperature effects on friction coefficients, an empirical adaptive friction model has been proposed. The validity of the model has been tested with experiments and finite element simulations for a cold forward extrusion process. By using the proposed adaptive friction model together with thermo-mechanical analysis, the deviation in the process loads between numerical simulations and model experiments could be reduced from 18.6% to 3.3%.

  14. A literature review of coupled thermal-hydrologic-mechanical-chemical processes pertinent to the proposed high-level nuclear waste repository at Yucca Mountain

    Energy Technology Data Exchange (ETDEWEB)

    Manteufel, R.D.; Ahola, M.P.; Turner, D.R.; Chowdhury, A.H. [Southwest Research Inst., San Antonio, TX (United States). Center for Nuclear Waste Regulatory Analyses

    1993-07-01

    A literature review has been conducted to determine the state of knowledge available in the modeling of coupled thermal (T), hydrologic (H), mechanical (M), and chemical (C) processes relevant to the design and/or performance of the proposed high-level waste (HLW) repository at Yucca Mountain, Nevada. The review focuses on identifying coupling mechanisms between individual processes and assessing their importance (i.e., if the coupling is either important, potentially important, or negligible). The significance of considering THMC-coupled processes lies in whether or not the processes impact the design and/or performance objectives of the repository. A review, such as reported here, is useful in identifying which coupled effects will be important, hence which coupled effects will need to be investigated by the US Nuclear Regulatory Commission in order to assess the assumptions, data, analyses, and conclusions in the design and performance assessment of a geologic reposit``. Although this work stems from regulatory interest in the design of the geologic repository, it should be emphasized that the repository design implicitly considers all of the repository performance objectives, including those associated with the time after permanent closure. The scope of this review is considered beyond previous assessments in that it attempts with the current state-of-knowledge) to determine which couplings are important, and identify which computer codes are currently available to model coupled processes.

  15. Developing strong concurrent multiphysics multiscale coupling to understand the impact of microstructural mechanisms on the structural scale

    Energy Technology Data Exchange (ETDEWEB)

    Foulk, James W. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Alleman, Coleman N. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mota, Alejandro [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Lim, Hojun [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Littlewood, David John [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Bergel, Guy Leshem [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Popova, Evdokia [Georgia Inst. of Technology, Atlanta, GA (United States). Woodruff School of Mechanical Engineering; Montes de Oca Zapiain, David [Georgia Inst. of Technology, Atlanta, GA (United States). Woodruff School of Mechanical Engineering; Kalidindi, Suryanarayana Raju [Georgia Inst. of Technology, Atlanta, GA (United States). Woodruff School of Mechanical Engineering; Ernst, Corey [Elemental Technologies, Provo, UT (United States)

    2017-09-01

    The heterogeneity in mechanical fields introduced by microstructure plays a critical role in the localization of deformation. To resolve this incipient stage of failure, it is therefore necessary to incorporate microstructure with sufficient resolution. On the other hand, computational limitations make it infeasible to represent the microstructure in the entire domain at the component scale. In this study, the authors demonstrate the use of concurrent multi- scale modeling to incorporate explicit, finely resolved microstructure in a critical region while resolving the smoother mechanical fields outside this region with a coarser discretization to limit computational cost. The microstructural physics is modeled with a high-fidelity model that incorporates anisotropic crystal elasticity and rate-dependent crystal plasticity to simulate the behavior of a stainless steel alloy. The component-scale material behavior is treated with a lower fidelity model incorporating isotropic linear elasticity and rate-independent J 2 plas- ticity. The microstructural and component scale subdomains are modeled concurrently, with coupling via the Schwarz alternating method, which solves boundary-value problems in each subdomain separately and transfers solution information between subdomains via Dirichlet boundary conditions. Beyond cases studies in concurrent multiscale, we explore progress in crystal plastic- ity through modular designs, solution methodologies, model verification, and extensions to Sierra/SM and manycore applications. Advances in conformal microstructures having both hexahedral and tetrahedral workflows in Sculpt and Cubit are highlighted. A structure-property case study in two-phase metallic composites applies the Materials Knowledge System to local metrics for void evolution. Discussion includes lessons learned, future work, and a summary of funded efforts and proposed work. Finally, an appendix illustrates the need for two-way coupling through a single degree of

  16. Simulated Space Radiation and Weightlessness: Vascular-Bone Coupling Mechanisms to Preserve Skeletal Health

    Science.gov (United States)

    Alwood, J. S.; Limoli, C. L.; Delp, M. D.; Castillo, A. B.; Globus, R. K.

    2012-01-01

    Weightlessness causes a cephalad fluid shift and reduction in mechanical stimulation, adversely affecting both cortical and trabecular bone tissue in astronauts. In rodent models of weightlessness, the onset of bone loss correlates with reduced skeletal perfusion, reduced and rarified vasculature and lessened vasodilation, which resembles blood-bone symbiotic events that can occur with fracture repair and aging. These are especially serious risks for long term, exploration class missions when astronauts will face the challenge of increased exposure to space radiation and abrupt transitions between different gravity environments upon arrival and return. Previously, we found using the mouse hindlimb unloading model and exposure to heavy ion radiation, both disuse and irradiation cause an acute bone loss that was associated with a reduced capacity to produce bone-forming osteoblasts from the bone marrow. Together, these findings led us to hypothesize that exposure to space radiation exacerbates weightlessness-induced bone loss and impairs recovery upon return, and that treatment with anti-oxidants may mitigate these effects. The specific aims of this recently awarded grant are to: AIM 1 Determine the functional and structural consequences of prolonged weightlessness and space radiation (simulated spaceflight) for bone and skeletal vasculature in the context of bone cell function and oxidative stress. AIM 2 Determine the extent to which an anti-oxidant protects against weightlessness and space radiation-induced bone loss and vascular dysfunction. AIM 3 Determine how space radiation influences later skeletal and vasculature recovery from prolonged weightlessness and the potential of anti-oxidants to preserve adaptive remodeling.

  17. Small wind turbine performance evaluation using field test data and a coupled aero-electro-mechanical model

    Science.gov (United States)

    Wallace, Brian D.

    A series of field tests and theoretical analyses were performed on various wind turbine rotor designs at two Penn State residential-scale wind-electric facilities. This work involved the prediction and experimental measurement of the electrical and aerodynamic performance of three wind turbines; a 3 kW rated Whisper 175, 2.4 kW rated Skystream 3.7, and the Penn State designed Carolus wind turbine. Both the Skystream and Whisper 175 wind turbines are OEM blades which were originally installed at the facilities. The Carolus rotor is a carbon-fiber composite 2-bladed machine, designed and assembled at Penn State, with the intent of replacing the Whisper 175 rotor at the off-grid system. Rotor aerodynamic performance is modeled using WT_Perf, a National Renewable Energy Laboratory developed Blade Element Momentum theory based performance prediction code. Steady-state power curves are predicted by coupling experimentally determined electrical characteristics with the aerodynamic performance of the rotor simulated with WT_Perf. A dynamometer test stand is used to establish the electromechanical efficiencies of the wind-electric system generator. Through the coupling of WT_Perf and dynamometer test results, an aero-electro-mechanical analysis procedure is developed and provides accurate predictions of wind system performance. The analysis of three different wind turbines gives a comprehensive assessment of the capability of the field test facilities and the accuracy of aero-electro-mechanical analysis procedures. Results from this study show that the Carolus and Whisper 175 rotors are running at higher tip-speed ratios than are optimum for power production. The aero-electro-mechanical analysis predicted the high operating tip-speed ratios of the rotors and was accurate at predicting output power for the systems. It is shown that the wind turbines operate at high tip-speeds because of a miss-match between the aerodynamic drive torque and the operating torque of the wind

  18. Intestinal ammonia transport in freshwater and seawater acclimated rainbow trout (Oncorhynchus mykiss): evidence for a Na+ coupled uptake mechanism.

    Science.gov (United States)

    Rubino, Julian G; Zimmer, Alex M; Wood, Chris M

    2015-05-01

    In vitro gut sac experiments were performed on freshwater and 60% seawater acclimated trout (Oncorhynchus mykiss) under treatments designed to discern possible mechanisms of intestinal ammonia transport. Seawater acclimation increased ammonia flux rate into the serosal saline (Jsamm) in the anterior intestine, however it did not alter Jsamm in the mid- or posterior intestine suggesting similar mechanisms of ammonia handling in freshwater and seawater fish. Both fluid transport rate (FTR) and Jsamm were inhibited in response to basolateral ouabain treatment, suggesting a linkage of ammonia uptake to active transport, possibly coupled to fluid transport processes via solvent drag. Furthermore, decreases in FTR and Jsamm caused by low Na(+) treatment indicated a Na(+) linked transport mechanism. Mucosal bumetanide (10(-4) M) had no impact on FTR, yet decreased Jsamm in the anterior and mid-intestine, suggesting NH4(+) substitution for K(+) on an apical NKCC, and at least a partial uncoupling of ammonia transport from fluid transport. Additional treatments (amiloride, 5-(N-ethyl-N-isopropyl)amiloride (EIPA), phenamil, bafilomycin, 4',6-diamidino-2-phenylindole (DAPI), high sodium) intended to disrupt alternative routes of Na(+) uptake yielded no change in FTR or Jsamm, suggesting the absence of direct competition between Na(+) and ammonia for transport. Finally, [(14)C]methylamine permeability (PMA) measurements indicated the likely presence of an intestinal Rh-mediated ammonia transport system, as increasing NH4Cl (0, 1, 5 mmol l(-1)) concentrations reduced PMA, suggesting competition for transport through Rh proteins. Overall, the data presented in this paper provide some of the first insights into mechanisms of teleost intestinal ammonia transport. Copyright © 2014 Elsevier Inc. All rights reserved.

  19. A Thermo-Hydro-Mechanical coupled Numerical modeling of Injection-induced seismicity on a pre-existing fault

    Science.gov (United States)

    Kim, Jongchan; Archer, Rosalind

    2017-04-01

    In terms of energy development (oil, gas and geothermal field) and environmental improvement (carbon dioxide sequestration), fluid injection into subsurface has been dramatically increased. As a side effect of these operations, a number of injection-induced seismic activities have also significantly risen. It is known that the main causes of induced seismicity are changes in local shear and normal stresses and pore pressure as well. This mechanism leads to increase in the probability of earthquake occurrence on permeable pre-existing fault zones predominantly. In this 2D fully coupled THM geothermal reservoir numerical simulation of injection-induced seismicity, we investigate the thermal, hydraulic and mechanical behavior of the fracture zone, considering a variety of 1) fault permeability, 2) injection rate and 3) injection temperature to identify major contributing parameters to induced seismic activity. We also calculate spatiotemporal variation of the Coulomb stress which is a combination of shear stress, normal stress and pore pressure and lastly forecast the seismicity rate on the fault zone by computing the seismic prediction model of Dieterich (1994).

  20. Coupled Mechanical-Electrochemical-Thermal Modeling for Accelerated Design of EV Batteries; NREL (National Renewable Energy Laboratory)

    Energy Technology Data Exchange (ETDEWEB)

    Pesaran, Ahmad; Zhang, Chao; Kim, Gi-heon; Santhanagopalan, Shriram

    2015-06-10

    The physical and chemical phenomena occurring in a battery are many and complex and in many different scales. Without a better knowledge of the interplay among the multi-physics occurring across the varied scales, it is very challenging and time consuming to design long-lasting, high-performing, safe, affordable large battery systems, enabling electrification of the vehicles and modernization of the grid. The National Renewable Energy Laboratory, a U.S. Department of Energy laboratory, has been developing thermal and electrochemical models for cells and battery packs. Working with software producers, carmakers, and battery developers, computer-aided engineering tools have been developed that can accelerate the electrochemical and thermal design of batteries, reducing time to develop and optimize them and thus reducing the cost of the system. In the past couple of years, we initiated a project to model the mechanical response of batteries to stress, strain, fracture, deformation, puncture, and crush and then link them to electrochemical and thermal models to predict the response of a battery. This modeling is particularly important for understanding the physics and processes that happen in a battery during a crush-inducing vehicle crash. In this paper, we provide an overview of electrochemical-thermal-mechanical models for battery system understanding and designing.

  1. Lamins and nesprin-1 mediate inside-out mechanical coupling in muscle cell precursors through FHOD1.

    Science.gov (United States)

    Schwartz, Christine; Fischer, Martina; Mamchaoui, Kamel; Bigot, Anne; Lok, Thevy; Verdier, Claude; Duperray, Alain; Michel, Richard; Holt, Ian; Voit, Thomas; Quijano-Roy, Suzanna; Bonne, Gisèle; Coirault, Catherine

    2017-04-28

    LINC complexes are crucial for the response of muscle cell precursors to the rigidity of their environment, but the mechanisms explaining this behaviour are not known. Here we show that pathogenic mutations in LMNA or SYNE-1 responsible for severe muscle dystrophies reduced the ability of human muscle cell precursors to adapt to substrates of different stiffness. Plated on muscle-like stiffness matrix, mutant cells exhibited contractile stress fibre accumulation, increased focal adhesions, and higher traction force than controls. Inhibition of Rho-associated kinase (ROCK) prevented cytoskeletal defects, while inhibiting myosin light chain kinase or phosphorylation of focal adhesion kinase was ineffective. Depletion or inactivation of a ROCK-dependent regulator of actin remodelling, the formin FHOD1, largely rescued morphology in mutant cells. The functional integrity of lamin and nesprin-1 is thus required to modulate the FHOD1 activity and the inside-out mechanical coupling that tunes the cell internal stiffness to match that of its soft, physiological-like environment.

  2. Classical electricity analysis of the coupling mechanisms between admolecule vibrations and localized surface plasmons in STM for vibration detectability

    Science.gov (United States)

    Inaoka, Takeshi; Uehara, Yoich

    2017-08-01

    The presence of a dynamic dipole moment in the gap between the tip of a scanning tunneling microscope (STM) and a substrate, both of which are made of metal, produces a large dynamic dipole moment via the creation of localized surface plasmons (LSPLs). With regard to the vibration-induced structures that have been experimentally observed in STM light emission spectra, we have incorporated the effect of the phonon vibrations of an admolecule below the STM tip into the local response theory, and we have evaluated the enhancement of the dynamic dipole involving phonon vibrations. Our analysis shows how effectively this vibration becomes coupled with the LSPLs. This was shown using three mechanisms that considered the vibrations of a dipole-active molecule and the vibrations of a charged molecule emitting and receiving tunneling electrons. In each of the mechanisms, phonon vibrations with angular frequency ωp shifted each LSPL resonance by ℏωp or by a multiple of ℏωp . The phonon effect was negligibly small when the position of the dipole-active molecule vibrated with ωp, but it was largest and most detectable when the point charge corresponding to the admolecule at the surface of the tip vibrated with ωp. It was found that a series of LSPL resonances with or without phonon-energy shifts can be characterized by a few dominant orders of multipole excitations, and these orders become higher as the resonance energy increases.

  3. Multi-Physics Modelling of Fault Mechanics Using REDBACK: A Parallel Open-Source Simulator for Tightly Coupled Problems

    Science.gov (United States)

    Poulet, Thomas; Paesold, Martin; Veveakis, Manolis

    2017-03-01

    Faults play a major role in many economically and environmentally important geological systems, ranging from impermeable seals in petroleum reservoirs to fluid pathways in ore-forming hydrothermal systems. Their behavior is therefore widely studied and fault mechanics is particularly focused on the mechanisms explaining their transient evolution. Single faults can change in time from seals to open channels as they become seismically active and various models have recently been presented to explain the driving forces responsible for such transitions. A model of particular interest is the multi-physics oscillator of Alevizos et al. (J Geophys Res Solid Earth 119(6), 4558-4582, 2014) which extends the traditional rate and state friction approach to rate and temperature-dependent ductile rocks, and has been successfully applied to explain spatial features of exposed thrusts as well as temporal evolutions of current subduction zones. In this contribution we implement that model in REDBACK, a parallel open-source multi-physics simulator developed to solve such geological instabilities in three dimensions. The resolution of the underlying system of equations in a tightly coupled manner allows REDBACK to capture appropriately the various theoretical regimes of the system, including the periodic and non-periodic instabilities. REDBACK can then be used to simulate the drastic permeability evolution in time of such systems, where nominally impermeable faults can sporadically become fluid pathways, with permeability increases of several orders of magnitude.

  4. High order ADER schemes for a unified first order hyperbolic formulation of Newtonian continuum mechanics coupled with electro-dynamics

    Science.gov (United States)

    Dumbser, Michael; Peshkov, Ilya; Romenski, Evgeniy; Zanotti, Olindo

    2017-11-01

    In this paper, we propose a new unified first order hyperbolic model of Newtonian continuum mechanics coupled with electro-dynamics. The model is able to describe the behavior of moving elasto-plastic dielectric solids as well as viscous and inviscid fluids in the presence of electro-magnetic fields. It is actually a very peculiar feature of the proposed PDE system that viscous fluids are treated just as a special case of elasto-plastic solids. This is achieved by introducing a strain relaxation mechanism in the evolution equations of the distortion matrix A, which in the case of purely elastic solids maps the current configuration to the reference configuration. The model also contains a hyperbolic formulation of heat conduction as well as a dissipative source term in the evolution equations for the electric field given by Ohm's law. Via formal asymptotic analysis we show that in the stiff limit, the governing first order hyperbolic PDE system with relaxation source terms tends asymptotically to the well-known viscous and resistive magnetohydrodynamics (MHD) equations. Furthermore, a rigorous derivation of the model from variational principles is presented, together with the transformation of the Euler-Lagrange differential equations associated with the underlying variational problem from Lagrangian coordinates to Eulerian coordinates in a fixed laboratory frame. The present paper hence extends the unified first order hyperbolic model of Newtonian continuum mechanics recently proposed in [110,42] to the more general case where the continuum is coupled with electro-magnetic fields. The governing PDE system is symmetric hyperbolic and satisfies the first and second principle of thermodynamics, hence it belongs to the so-called class of symmetric hyperbolic thermodynamically compatible systems (SHTC), which have been studied for the first time by Godunov in 1961 [61] and later in a series of papers by Godunov and Romenski [67,69,119]. An important feature of the

  5. QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Cytochrome p450 of Mycobacterium tuberculosis

    OpenAIRE

    Dumas, Victoria Gisel; Defelipe, Lucas Alfredo; Petruk, Ariel Alcides; Turjanski, Adrian; Marti, Marcelo Adrian

    2016-01-01

    Among 20 p450s of Mycobacterium tuberculosis (Mt), CYP121 has received an outstanding interest, not only due to its essentiality for bacterial viability but also because it catalyzes an unusual carbon-carbon coupling reaction. Based on the structure of the substrate bound enzyme, several reaction mechanisms were proposed involving first Tyr radical formation, second Tyr radical formation, and C?C coupling. Key and unknown features, being the nature of the species that generate the first and s...

  6. Male and Couple Fertility Impairment due to HPV-DNA Sperm Infection: Update on Molecular Mechanism and Clinical Impact—Systematic Review

    OpenAIRE

    Salvatore Gizzo; Bruno Ferrari; Marco Noventa; Emanuele Ferrari; Tito Silvio Patrelli; Michele Gangemi; Giovanni Battista Nardelli

    2014-01-01

    Recent evidences identify Human Papillomavirus (HPV) sperm infection as a possible cause of male and couple infertility. It acts through different mechanisms at various steps of human conception and early gestational development. We performed a systematic review to assess the role of HPV semen infection on male and couple infertility. Analysis of available and eligible data does not permit us to fund clear evidences about clinical impact of HPV infection on fertility, although sperm parameter...

  7. Using a coupled hydro-mechanical fault model to better understand the risk of induced seismicity in deep geothermal projects

    Science.gov (United States)

    Abe, Steffen; Krieger, Lars; Deckert, Hagen

    2017-04-01

    The changes of fluid pressures related to the injection of fluids into the deep underground, for example during geothermal energy production, can potentially reactivate faults and thus cause induced seismic events. Therefore, an important aspect in the planning and operation of such projects, in particular in densely populated regions such as the Upper Rhine Graben in Germany, is the estimation and mitigation of the induced seismic risk. The occurrence of induced seismicity depends on a combination of hydraulic properties of the underground, mechanical and geometric parameters of the fault, and the fluid injection regime. In this study we are therefore employing a numerical model to investigate the impact of fluid pressure changes on the dynamics of the faults and the resulting seismicity. The approach combines a model of the fluid flow around a geothermal well based on a 3D finite difference discretisation of the Darcy-equation with a 2D block-slider model of a fault. The models are coupled so that the evolving pore pressure at the relevant locations of the hydraulic model is taken into account in the calculation of the stick-slip dynamics of the fault model. Our modelling approach uses two subsequent modelling steps. Initially, the fault model is run by applying a fixed deformation rate for a given duration and without the influence of the hydraulic model in order to generate the background event statistics. Initial tests have shown that the response of the fault to hydraulic loading depends on the timing of the fluid injection relative to the seismic cycle of the fault. Therefore, multiple snapshots of the fault's stress- and displacement state are generated from the fault model. In a second step, these snapshots are then used as initial conditions in a set of coupled hydro-mechanical model runs including the effects of the fluid injection. This set of models is then compared with the background event statistics to evaluate the change in the probability of

  8. Biophysical comparison of ATP-driven proton pumping mechanisms suggests a kinetic advantage for the rotary process depending on coupling ratio.

    Science.gov (United States)

    Anandakrishnan, Ramu; Zuckerman, Daniel M

    2017-01-01

    ATP-driven proton pumps, which are critical to the operation of a cell, maintain cytosolic and organellar pH levels within a narrow functional range. These pumps employ two very different mechanisms: an elaborate rotary mechanism used by V-ATPase H+ pumps, and a simpler alternating access mechanism used by P-ATPase H+ pumps. Why are two different mechanisms used to perform the same function? Systematic analysis, without parameter fitting, of kinetic models of the rotary, alternating access and other possible mechanisms suggest that, when the ratio of protons transported per ATP hydrolyzed exceeds one, the one-at-a-time proton transport by the rotary mechanism is faster than other possible mechanisms across a wide range of driving conditions. When the ratio is one, there is no intrinsic difference in the free energy landscape between mechanisms, and therefore all mechanisms can exhibit the same kinetic performance. To our knowledge all known rotary pumps have an H+:ATP ratio greater than one, and all known alternating access ATP-driven proton pumps have a ratio of one. Our analysis suggests a possible explanation for this apparent relationship between coupling ratio and mechanism. When the conditions under which the pump must operate permit a coupling ratio greater than one, the rotary mechanism may have been selected for its kinetic advantage. On the other hand, when conditions require a coupling ratio of one or less, the alternating access mechanism may have been selected for other possible advantages resulting from its structural and functional simplicity.

  9. Classical Electrodynamics Coupled to Quantum Mechanics for Calculation of Molecular Optical Properties: a RT-TDDFT/FDTD Approach

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Hanning; McMahon, J. M.; Ratner, Mark A.; Schatz, George C.

    2010-09-02

    A new multiscale computational methodology was developed to effectively incorporate the scattered electric field of a plasmonic nanoparticle into a quantum mechanical (QM) optical property calculation for a nearby dye molecule. For a given location of the dye molecule with respect to the nanoparticle, a frequency-dependent scattering response function was first determined by the classical electrodynamics (ED) finite-difference time-domain (FDTD) approach. Subsequently, the time-dependent scattered electric field at the dye molecule was calculated using the FDTD scattering response function through a multidimensional Fourier transform to reflect the effect of polarization of the nanoparticle on the local field at the molecule. Finally, a real-time time-dependent density function theory (RT-TDDFT) approach was employed to obtain a desired optical property (such as absorption cross section) of the dye molecule in the presence of the nanoparticle’s scattered electric field. Our hybrid QM/ED methodology was demonstrated by investigating the absorption spectrum of the N3 dye molecule and the Raman spectrum of pyridine, both of which were shown to be significantly enhanced by a 20 nm diameter silver sphere. In contrast to traditional quantum mechanical optical calculations in which the field at the molecule is entirely determined by intensity and polarization direction of the incident light, in this work we show that the light propagation direction as well as polarization and intensity are important to nanoparticle-bound dye molecule response. At no additional computation cost compared to conventional ED and QM calculations, this method provides a reliable way to couple the response of the dye molecule’s individual electrons to the collective dielectric response of the nanoparticle.

  10. Physical-biological coupling induced aggregation mechanism for the formation of high biomass red tides in low nutrient waters.

    Science.gov (United States)

    Lai, Zhigang; Yin, Kedong

    2014-01-01

    Port Shelter is a semi-enclosed bay in northeast Hong Kong where high biomass red tides are observed to occur frequently in narrow bands along the local bathymetric isobars. Previous study showed that nutrients in the Bay are not high enough to support high biomass red tides. The hypothesis is that physical aggregation and vertical migration of dinoflagellates appear to be the driving mechanism to promote the formation of red tides in this area. To test this hypothesis, we used a high-resolution estuarine circulation model to simulate the near-shore water dynamics based on in situ measured temperature/salinity profiles, winds and tidal constitutes taken from a well-validated regional tidal model. The model results demonstrated that water convergence occurs in a narrow band along the west shore of Port Shelter under a combined effect of stratified tidal current and easterly or northeasterly wind. Using particles as dinoflagellate cells and giving diel vertical migration, the model results showed that the particles aggregate along the convergent zone. By tracking particles in the model predicted current field, we estimated that the physical-biological coupled processes induced aggregation of the particles could cause 20-45 times enhanced cell density in the convergent zone. This indicated that a high cell density red tide under these processes could be initialized without very high nutrients concentrations. This may explain why Port Shelter, a nutrient-poor Bay, is the hot spot for high biomass red tides in Hong Kong in the past 25 years. Our study explains why red tide occurrences are episodic events and shows the importance of taking the physical-biological aggregation mechanism into consideration in the projection of red tides for coastal management. Copyright © 2013 Elsevier B.V. All rights reserved.

  11. A Coupled Experiment-finite Element Modeling Methodology for Assessing High Strain Rate Mechanical Response of Soft Biomaterials.

    Science.gov (United States)

    Prabhu, Rajkumar; Whittington, Wilburn R; Patnaik, Sourav S; Mao, Yuxiong; Begonia, Mark T; Williams, Lakiesha N; Liao, Jun; Horstemeyer, M F

    2015-05-18

    This study offers a combined experimental and finite element (FE) simulation approach for examining the mechanical behavior of soft biomaterials (e.g. brain, liver, tendon, fat, etc.) when exposed to high strain rates. This study utilized a Split-Hopkinson Pressure Bar (SHPB) to generate strain rates of 100-1,500 sec(-1). The SHPB employed a striker bar consisting of a viscoelastic material (polycarbonate). A sample of the biomaterial was obtained shortly postmortem and prepared for SHPB testing. The specimen was interposed between the incident and transmitted bars, and the pneumatic components of the SHPB were activated to drive the striker bar toward the incident bar. The resulting impact generated a compressive stress wave (i.e. incident wave) that traveled through the incident bar. When the compressive stress wave reached the end of the incident bar, a portion continued forward through the sample and transmitted bar (i.e. transmitted wave) while another portion reversed through the incident bar as a tensile wave (i.e. reflected wave). These waves were measured using strain gages mounted on the incident and transmitted bars. The true stress-strain behavior of the sample was determined from equations based on wave propagation and dynamic force equilibrium. The experimental stress-strain response was three dimensional in nature because the specimen bulged. As such, the hydrostatic stress (first invariant) was used to generate the stress-strain response. In order to extract the uniaxial (one-dimensional) mechanical response of the tissue, an iterative coupled optimization was performed using experimental results and Finite Element Analysis (FEA), which contained an Internal State Variable (ISV) material model used for the tissue. The ISV material model used in the FE simulations of the experimental setup was iteratively calibrated (i.e. optimized) to the experimental data such that the experiment and FEA strain gage values and first invariant of stresses were in

  12. Electro-chemo-hydro-mechanical coupling in clayey media; Couplage electro-chimio-hydro-mecaniques dans les milieux argileux

    Energy Technology Data Exchange (ETDEWEB)

    Lemaire, Th

    2004-12-15

    The aim of this study is to understand coupled phenomena that occur in swelling porous materials like clays. Electro-chemo-hydro-mechanical contributions are taken into account to analyze transfers in such minerals. In a first part, a general discussion is proposed to introduce mineralogical and physico- chemical considerations of clayey media. An important objective of this chapter is to show the crucial role of the microstructure. In a second part is presented an imbibition test in a MX80 bentonite powder. The hydraulic diffusivity versus water content curve's decrease is explained thanks to a double porosity model that shows the progressive collapse of meso-pores due to swelling effects at the micro-scale. Thus a multi-scale analysis is necessary to well describe clayey media behaviour. The third chapter exposes such a multi-scale modelling (periodic homogenization). It is based on the double-layer theory and introduces an innovative concept of virtual electrolyte solution. First numerical results are given in a simple geometry (parallel platelets). In the next part are proposed numerical simulations of two kinds: response of the system to a chemical gradient and simulation of electro-osmosis. The end of this chapter puts into relief the necessity to integrate pH effects in the model. In the last part, chemical surface exchanges are incorporated in the modelling to understand pH and ionic force roles in electro-osmotic process. (author)

  13. Fully Hydro-Mechanically Coupled Experiments and Simulations on Rough Fractures Subjected to High-Pressure Fluid Injection

    Science.gov (United States)

    Vogler, D.; Settgast, R.; Annavarapu, C.; Madonna, C.; Bayer, P.; Amann, F.

    2016-12-01

    This work presents fully hydro-mechanically coupled experiments and simulations in heterogeneous fractures. Cylindrical specimens with an artificial fracture normal to the cylinder axis were axially loaded to evaluate: (i) fracture normal closure; (ii) fracture contact stress evolution; and (iii) fracture normal closure and fluid injection pressure response. The laboratory experiments were simulated with the GEOS framework, which captures the non-linear behavior of fracture normal closure and fluid pressure response. To apply the developed model on the field scale, a heterogeneous fracture aperture field is created from aperture data recorded under zero-stress on natural tensile fractures from the Grimsel Test Site (GTS), Switzerland. The field stresses measured in the GTS are applied on the model domain, yielding the unique aperture distribution and stress perturbations in the rock mass associated with the applied stress state. Next, fluid is injected into the fracture center and tortuous flow channeling is observed. Increasing fluid injection pressures result in localized fracture opening, which leads to an increasingly non-linear relationship between fluid injection flow rate and pressure.

  14. Abnormal Left Ventricular Mechanics of Ventricular Ectopic Beats: Insights into Origin and Coupling Interval in Premature Ventricular Contraction-Induced Cardiomyopathy

    Science.gov (United States)

    Potfay, Jonathan; Kaszala, Karoly; Tan, Alex Y.; Sima, Adam P.; Gorcsan, John; Ellenbogen, Kenneth A.; Huizar, Jose F.

    2015-01-01

    Background Left ventricular (LV) dyssynchrony caused by premature ventricular contractions (PVCs) has been proposed as a mechanism of PVC-induced cardiomyopathy (CM). We sought to understand the impact of different PVC locations and coupling intervals (prematurity) on LV regional mechanics and global function of the PVC beat itself. Methods and Results Using our premature pacing algorithm, pentageminal PVCs at coupling intervals of 200–375ms were delivered from the epicardial right ventricular (RV) apex, RV outflow tract (RVOT), and LV free wall, as well as premature atrial contractions (PACs) from the left atrial (LA) appendage at a coupling interval of 200ms in seven healthy canines. LV short axis echocardiographic images, LV stroke volume (SV) and dP/dtmax were obtained during all ectopic beats and VP. LV dyssynchrony was assessed by dispersion of QRS-to-peak strain (earliest – last QRS-to-peak strain) between 6 different LV segments during each of the aforementioned beats (GE, EchoPac). LV dyssynchrony was greater during long- rather than short-coupled PVCs and PVCs at 375ms compared with rapid VP at 400ms (P<0.0001), whereas, no difference was found between PVC locations. Longer PVC coupling intervals were associated with greater SV and dP/dtmax despite more pronounced dyssynchrony (P<0.001). Conclusions PVCs with longer coupling intervals demonstrate more pronounced LV dyssynchrony, whereas PVC location has minimal impact. LV dyssynchrony cannot be attributed to prematurity or abnormal ventricular activation alone, but rather to a combination of both. This study suggests that late-coupled PVCs may cause a more severe cardiomyopathy if dyssynchrony is the leading mechanism responsible for PVC-induced CM. PMID:26297787

  15. DVR3DUV: a Suite for High Accuracy Calculations of Ro-Vibronic Spectra of Triatomic MOLECUlES

    Science.gov (United States)

    Zak, Emil J.; Tennyson, Jonathan

    2017-06-01

    We present a computer code (DVR3DUV) for calculations of high-accuracy ro-vibronic spectra of triatomic molecules. The current implementation is an extension to the DVR3D suite [1], which operates with the exact kinetic energy operator, a single potential energy surface and a single dipole moment surface (ro-vibrational transitions only). The main function of the new code is calculation of transition intensities between different electronic states in the rotational-vibrational resolution. As a case study, two electronic states of SO_2 molecule are considered. Ro-vibrational wavefunctions and energy levels for the ground ˜{X}^1A_1 state of SO_2 are calculated using Ames PES [2], while energy levels and wavefunctions of the ˜{C}^1B_2 state are calculated using ab initio PES (MRCI-F12-AVTZ). Transition intensities are computed using a) Franck-Condon approximation; b) ab initio dipole moment surface between the two electronic states. Results are compared to the latest theoretical and experimental works. Future applications of the DVR3DUV code will focus on highly accurate electronic spectra for atmospherically important species, such as ozone molecule. {1} J. Tennyson, M A. Kostin, P. Barletta, G. J. Harris, O L. Polyansky, J. Ramanlal, N. F. Zobov, Computer Physics Communications 163 (2004) 85-116. {2} X. Huang, D. W. Schwenke, T. J. Lee, J Chem Phys. 2014 ;140(11):11431

  16. Exploring the effect of vibronic contributions on light harvesting efficiency of NKX-2587 derivatives through vibrationally resolved electronic spectra

    Science.gov (United States)

    Yang, Pan; Shen, Wei; Li, Ming; He, Rongxing

    2017-01-01

    The vibrationally resolved electronic spectra of five metal-free NKX-2587 derivatives containing heteroatom with different atomic sizes and electronegativity, were simulated within the Franck-Condon approximation including the Herzberg-Teller and Duschinsky effects, aimed at exploring the correlation of vibronic structure associated with the spectrum and efficiency of dye sensitized solar cells (DSSCs). The parameters of short-circuit current density (Jsc) and open circuit voltage (Voc) involving efficiency of DSSCs, such as total dipole moments (μnormal), the light harvesting efficiency (LHE), injection driving force (Δ Ginject), and the number of electrons in the conduction band (nc), were calculated and discussed in detail. Results showed that the heteroatoms in the same period with large size and weak electronegativity and the ones in the same main group with large size and weak electronegativity are beneficial to Voc. The sizes and electronegativity of the heteroatoms have a weak effect on Jsc. The low-frequency modes play important roles in enhancing the intensities of the electronic spectra and structures can affect light harvesting efficiency (LHE). In this sense, our results provided guidance for understanding the sources of spectral intensities of dye molecules, and a valuable help for rational design of new molecules to improve the energy conversion efficiency (η) of DSSCs.

  17. Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts

    KAUST Repository

    Meconi, Giulia Magi

    2017-05-24

    Density functional theory calculations have been used to investigate the activation mechanism for the precatalyst series [Pd]-X-1–4 derived from [Pd(IPr)(R-allyl)X] species by substitutions at the terminal position of the allyl moiety ([Pd] = Pd(IPr); R = H (1), Me (2), gem-Me2 (3), Ph (4), X = Cl, Br). Next, we have investigated the Suzuki–Miyaura cross-coupling reaction for the active catalyst species IPr-Pd(0) using 4-chlorotoluene and phenylboronic acid as substrates and isopropyl alcohol as a solvent. Our theoretical findings predict an upper barrier trend, corresponding to the activation mechanism for the [Pd]-Cl-1–4 series, in good agreement with the experiments. They indeed provide a quantitative explanation of the low yield (12%) displayed by [Pd]-Cl-1 species (ΔG⧧ ≈ 30.0 kcal/mol) and of the high yields (≈90%) observed in the case of [Pd]-Cl-2–4 complexes (ΔG⧧ ≈ 20.0 kcal/mol). Additionally, the studied Suzuki–Miyaura reaction involving the IPr-Pd(0) species is calculated to be thermodynamically favorable and kinetically facile. Similar investigations for the [Pd]-Br-1–4 series, derived from [Pd(IPr)(R-allyl)Br], indicate that the oxidative addition step for IPr-Pd(0)-mediated catalysis with 4-bromotoluene is kinetically more favored than that with 4-chlorotoluene. Finally, we have explored the potential of Ni-based complexes [Ni((IPr)(R-allyl)X] (X = Cl, Br) as Suzuki–Miyaura reaction catalysts. Apart from a less endergonic reaction energy profile for both precatalyst activation and catalytic cycle, a steep increase in the predicted upper energy barriers (by 2.0–15.0 kcal/mol) is calculated in the activation mechanism for the [Ni]-X-1–4 series compared to the [Pd]-X-1–4 series. Overall, these results suggest that Ni-based precatalysts are expected to be less active than the Pd-based precatalysts for the studied Suzuki–Miyaura reaction.

  18. On non-linear dynamics of coupled 1+1DOF versus 1+1/2DOF Electro-Mechanical System

    DEFF Research Database (Denmark)

    Darula, Radoslav; Sorokin, Sergey

    2014-01-01

    or the first order differential equation (or a set of equations) for electrical system, depending on properties of the electrical circuit. For the sake of brevity, we assume a 1DOF mechanical system, coupled to 1 or 1/2DOF electrical system (depending whether the capacitance is, or is not considered...

  19. Origin of long-lived oscillations in 2D-spectra of a quantum vibronic model: Electronic versus vibrational coherence

    Energy Technology Data Exchange (ETDEWEB)

    Plenio, M. B.; Almeida, J.; Huelga, S. F. [Institute for Theoretical Physics, Albert-Einstein-Allee 11, University Ulm, D-89069 Ulm (Germany)

    2013-12-21

    We demonstrate that the coupling of excitonic and vibrational motion in biological complexes can provide mechanisms to explain the long-lived oscillations that have been obtained in nonlinear spectroscopic signals of different photosynthetic pigment protein complexes and we discuss the contributions of excitonic versus purely vibrational components to these oscillatory features. Considering a dimer model coupled to a structured spectral density we exemplify the fundamental aspects of the electron-phonon dynamics, and by analyzing separately the different contributions to the nonlinear signal, we show that for realistic parameter regimes purely electronic coherence is of the same order as purely vibrational coherence in the electronic ground state. Moreover, we demonstrate how the latter relies upon the excitonic interaction to manifest. These results link recently proposed microscopic, non-equilibrium mechanisms to support long lived coherence at ambient temperatures with actual experimental observations of oscillatory behaviour using 2D photon echo techniques to corroborate the fundamental importance of the interplay of electronic and vibrational degrees of freedom in the dynamics of light harvesting aggregates.

  20. Origin of long-lived oscillations in 2D-spectra of a quantum vibronic model: electronic versus vibrational coherence.

    Science.gov (United States)

    Plenio, M B; Almeida, J; Huelga, S F

    2013-12-21

    We demonstrate that the coupling of excitonic and vibrational motion in biological complexes can provide mechanisms to explain the long-lived oscillations that have been obtained in nonlinear spectroscopic signals of different photosynthetic pigment protein complexes and we discuss the contributions of excitonic versus purely vibrational components to these oscillatory features. Considering a dimer model coupled to a structured spectral density we exemplify the fundamental aspects of the electron-phonon dynamics, and by analyzing separately the different contributions to the nonlinear signal, we show that for realistic parameter regimes purely electronic coherence is of the same order as purely vibrational coherence in the electronic ground state. Moreover, we demonstrate how the latter relies upon the excitonic interaction to manifest. These results link recently proposed microscopic, non-equilibrium mechanisms to support long lived coherence at ambient temperatures with actual experimental observations of oscillatory behaviour using 2D photon echo techniques to corroborate the fundamental importance of the interplay of electronic and vibrational degrees of freedom in the dynamics of light harvesting aggregates.

  1. Vibronic resonances sustain excited state coherence in light harvesting proteins at room temperature

    CERN Document Server

    Novelli, Fabio; Roozbeh, Ashkan; Wilk, Krystyna E; Curmi, Paul M G; Davis, Jeffrey A

    2015-01-01

    Until recently it was believed that photosynthesis, a fundamental process for life on earth, could be fully understood with semi-classical models. However, puzzling quantum phenomena have been observed in several photosynthetic pigment-protein complexes, prompting questions regarding the nature and role of these effects. Recent attention has focused on discrete vibrational modes that are resonant or quasi-resonant with excitonic energy splittings and strongly coupled to these excitonic states. Here we report a series of experiments that unambiguously identify excited state coherent superpositions that dephase on the timescale of the excited state lifetime. Low energy (56 cm-1) oscillations on the signal intensity provide direct experimental evidence for the role of vibrational modes resonant with excitonic splittings in sustaining coherences involving different excited excitonic states at physiological temperature.

  2. Centennial-scale climate change from decadally-paced explosive volcanism: a coupled sea ice-ocean mechanism

    Science.gov (United States)

    Zhong, Y.; Miller, G. H.; Otto-Bliesner, B. L.; Holland, M. M.; Bailey, D. A.; Schneider, D. P.; Geirsdottir, A.

    2011-12-01

    Northern Hemisphere summer cooling through the Holocene is largely driven by the steady decrease in summer insolation tied to the precession of the equinoxes. However, centennial-scale climate departures, such as the Little Ice Age, must be caused by other forcings, most likely explosive volcanism and changes in solar irradiance. Stratospheric volcanic aerosols have the stronger forcing, but their short residence time likely precludes a lasting climate impact from a single eruption. Decadally paced explosive volcanism may produce a greater climate impact because the long response time of ocean surface waters allows for a cumulative decrease in sea-surface temperatures that exceeds that of any single eruption. Here we use a global climate model to evaluate the potential long-term climate impacts from four decadally paced large tropical eruptions. Direct forcing results in a rapid expansion of Arctic Ocean sea ice that persists throughout the eruption period. The expanded sea ice increases the flux of sea ice exported to the northern North Atlantic long enough that it reduces the convective warming of surface waters in the subpolar North Atlantic. In two of our four simulations the cooler surface waters being advected into the Arctic Ocean reduced the rate of basal sea-ice melt in the Atlantic sector of the Arctic Ocean, allowing sea ice to remain in an expanded state for > 100 model years after volcanic aerosols were removed from the stratosphere. In these simulations the coupled sea ice-ocean mechanism maintains the strong positive feedbacks of an expanded Arctic Ocean sea ice cover, allowing the initial cooling related to the direct effect of volcanic aerosols to be perpetuated, potentially resulting in a centennial-scale or longer change of state in Arctic climate. The fact that the sea ice-ocean mechanism was not established in two of our four simulations suggests that a long-term sea ice response to volcanic forcing is sensitive to the stability of the seawater

  3. A progress report for the large block test of the coupled thermal-mechanical-hydrological-chemical processes

    Energy Technology Data Exchange (ETDEWEB)

    Lin, W.; Wilder, D.G.; Blink, J. [and others

    1994-10-01

    This is a progress report on the Large Block Test (LBT) project. The purpose of the LBT is to study some of the coupled thermal-mechanical-hydrological-chemical (TMHC) processes in the near field of a nuclear waste repository under controlled boundary conditions. To do so, a large block of Topopah Spring tuff will be heated from within for about 4 to 6 months, then cooled down for about the same duration. Instruments to measure temperature, moisture content, stress, displacement, and chemical changes will be installed in three directions in the block. Meanwhile, laboratory tests will be conducted on small blocks to investigate individual thermal-mechanical, thermal-hydrological, and thermal-chemical processes. The fractures in the large block will be characterized from five exposed surfaces. The minerals on fracture surfaces will be studied before and after the test. The results from the LBT will be useful for testing and building confidence in models that will be used to predict TMHC processes in a repository. The boundary conditions to be controlled on the block include zero moisture flux and zero heat flux on the sides, constant temperature on the top, and constant stress on the outside surfaces of the block. To control these boundary conditions, a load-retaining frame is required. A 3 x 3 x 4.5 m block of Topopah Spring tuff has been isolated on the outcrop at Fran Ridge, Nevada Test Site. Pre-test model calculations indicate that a permeability of at least 10{sup -15} m{sup 2} is required so that a dryout zone can be created within a practical time frame when the block is heated from within. Neutron logging was conducted in some of the vertical holes to estimate the initial moisture content of the block. It was found that about 60 to 80% of the pore volume of the block is saturated with water. Cores from the vertical holes have been used to map the fractures and to determine the properties of the rock. A current schedule is included in the report.

  4. Centennial-scale climate change from decadally-paced explosive volcanism: a coupled sea ice-ocean mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Zhong, Y. [University of Colorado, INSTAAR, Boulder, CO (United States); Miller, G.H. [University of Colorado, INSTAAR, Boulder, CO (United States); University of Colorado, Department of Geological Sciences, Boulder, CO (United States); Otto-Bliesner, B.L.; Holland, M.M.; Bailey, D.A. [NCAR, Boulder, CO (United States); Schneider, D.P. [NCAR, Boulder, CO (United States); University of Colorado, CIRES, Boulder, CO (United States); Geirsdottir, A. [University of Iceland, Department of Earth Sciences and Institute of Earth Sciences, Reykjavik (Iceland)

    2011-12-15

    Northern Hemisphere summer cooling through the Holocene is largely driven by the steady decrease in summer insolation tied to the precession of the equinoxes. However, centennial-scale climate departures, such as the Little Ice Age, must be caused by other forcings, most likely explosive volcanism and changes in solar irradiance. Stratospheric volcanic aerosols have the stronger forcing, but their short residence time likely precludes a lasting climate impact from a single eruption. Decadally paced explosive volcanism may produce a greater climate impact because the long response time of ocean surface waters allows for a cumulative decrease in sea-surface temperatures that exceeds that of any single eruption. Here we use a global climate model to evaluate the potential long-term climate impacts from four decadally paced large tropical eruptions. Direct forcing results in a rapid expansion of Arctic Ocean sea ice that persists throughout the eruption period. The expanded sea ice increases the flux of sea ice exported to the northern North Atlantic long enough that it reduces the convective warming of surface waters in the subpolar North Atlantic. In two of our four simulations the cooler surface waters being advected into the Arctic Ocean reduced the rate of basal sea-ice melt in the Atlantic sector of the Arctic Ocean, allowing sea ice to remain in an expanded state for > 100 model years after volcanic aerosols were removed from the stratosphere. In these simulations the coupled sea ice-ocean mechanism maintains the strong positive feedbacks of an expanded Arctic Ocean sea ice cover, allowing the initial cooling related to the direct effect of volcanic aerosols to be perpetuated, potentially resulting in a centennial-scale or longer change of state in Arctic climate. The fact that the sea ice-ocean mechanism was not established in two of our four simulations suggests that a long-term sea ice response to volcanic forcing is sensitive to the stability of the seawater

  5. Mechanics of the foot Part 2: A coupled solid-fluid model to investigate blood transport in the pathologic foot.

    Science.gov (United States)

    Mithraratne, K; Ho, H; Hunter, P J; Fernandez, J W

    2012-10-01

    A coupled computational model of the foot consisting of a three-dimensional soft tissue continuum and a one-dimensional (1D) transient blood flow network is presented in this article. The primary aim of the model is to investigate the blood flow in major arteries of the pathologic foot where the soft tissue stiffening occurs. It has been reported in the literature that there could be up to about five-fold increase in the mechanical stiffness of the plantar soft tissues in pathologic (e.g. diabetic) feet compared with healthy ones. The increased stiffness results in higher tissue hydrostatic pressure within the plantar area of the foot when loaded. The hydrostatic pressure acts on the external surface of blood vessels and tend to reduce the flow cross-section area and hence the blood supply. The soft tissue continuum model of the foot was modelled as a tricubic Hermite finite element mesh representing all the muscles, skin and fat of the foot and treated as incompressible with transversely isotropic properties. The details of the mechanical model of soft tissue are presented in the companion paper, Part 1. The deformed state of the soft tissue continuum because of the applied ground reaction force at three foot positions (heel-strike, midstance and toe-off) was obtained by solving the Cauchy equations based on the theory of finite elasticity using the Galerkin finite element method. The geometry of the main arterial network in the foot was represented using a 1D Hermite cubic finite element mesh. The flow model consists of 1D Navier-Stokes equations and a nonlinear constitutive equation to describe vessel radius-transmural pressure relation. The latter was defined as the difference between the fluid and soft tissue hydrostatic pressure. Transient flow governing equations were numerically solved using the two-step Lax-Wendroff finite difference method. The geometry of both the soft tissue continuum and arterial network is anatomically-based and was developed using

  6. Mechanism of the interannual oscillation in length of day and its constraint on the electromagnetic coupling at the core-mantle boundary

    Science.gov (United States)

    Duan, Pengshuo; Liu, Genyou; Hu, Xiaogang; Zhao, Jin; Huang, Chengli

    2018-01-01

    A significant 6 yr oscillation exists in the length of day (LOD) on the interannual scales. There are mainly two models currently to explain this oscillation, i.e., mantle-inner core gravitational (MICG) coupling mode and the fast torsional waves within the fluid outer core. The former has been doubted, while the source of the excitation of the latter is not yet understood. Therefore, the mechanism of the 6 yr oscillation is still not clear. Here, by considering the mantle and inner core angular momentum, we investigate the MICG coupling mode and its natural period (T0). Given that the strength of gravitational core-mantle coupling (Γ bar) within a recently constrained range is quite weaker than that estimated previously, the mechanism of the 6 yr oscillation still can be attributed to MICG coupling mode (i.e., T0 equals to 6 yrs), but, we require the inertia moment of fluid within the tangent cylinder involved in the 6 yr oscillation to be smaller than 1.23 ×1035 kgm2. This interpretation can be used to constrain the electromagnetic (EM) coupling at the inner core boundary (ICB). In order to study quantitatively the constraints on the EM coupling at the core-mantle boundary (CMB) from the observed 6 yr oscillation with a quality factor Q (∼51.6), we further develop the mathematical expression between the Q value based on the observations and EM coupling at the CMB. According to the Γ bar value from recent estimates and assuming that the 6 yr oscillation is in a free decay, we can obtain the radial magnetic field at the CMB is 0.52 mT∼0.62 mT when conductance at the CMB is 108 S.

  7. Effect of microstructure on the coupled electromagnetic-thermo-mechanical response of cyclotrimethylenetrinitramine-estane energetic aggregates to infrared laser radiation

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Judith A.; Zikry, M. A., E-mail: zikry@ncsu.edu [Department of Mechanical and Aerospace Engineering, North Carolina State University, Raleigh, North Carolina 27695-7910 (United States)

    2015-09-28

    The coupled electromagnetic (EM)-thermo-mechanical response of cyclotrimethylenetrinitramine-estane energetic aggregates under laser irradiation and high strain rate loads has been investigated for various aggregate sizes and binder volume fractions. The cyclotrimethylenetrinitramine (RDX) crystals are modeled with a dislocation density-based crystalline plasticity formulation and the estane binder is modeled with finite viscoelasticity through a nonlinear finite element approach that couples EM wave propagation with laser heat absorption, thermal conduction, and inelastic deformation. Material property and local behavior mismatch at the crystal-binder interfaces resulted in geometric scattering of the EM wave, electric field and laser heating localization, high stress gradients, dislocation density, and crystalline shear slip accumulation. Viscous sliding in the binder was another energy dissipation mechanism that reduced stresses in aggregates with thicker binder ligaments and larger binder volume fractions. This investigation indicates the complex interactions between EM waves and mechanical behavior, for accurate predictions of laser irradiation of heterogeneous materials.

  8. Resonant exciton-phonon coupling in ZnO nanorods at room temperature

    Directory of Open Access Journals (Sweden)

    Soumee Chakraborty

    2011-09-01

    Full Text Available Vibronic and optoelectronic properties, along with detailed studies of exciton-phonon coupling at room temperature (RT for random and aligned ZnO nanorods are reported. Excitation energy dependent Raman studies are performed for detailed analysis of multi-phonon processes in the nanorods. We report here the origin of coupling between free exciton and its associated phonon replicas, including its higher order modes, in the photoluminescence spectra at RT. Resonance of excitonic electron and resonating first order zone center LO phonon, invoked strongly by Frolich interaction, are made responsible for the observed phenomenon.

  9. Post-implant evaluation of the anastomotic mechanical and geometrical coupling between human native arteries and arterial cryografts implanted in lower-limb: mechanical, histological and ultraestructural studies of implanted cryografts.

    Science.gov (United States)

    Bia, Daniel; Zócalo, Yanina; Armentano, Ricardo L; Pérez-Cámpos, Héctor; Fernández-Pin, Juan; Panuncio, Ana; Saldías, María; Mariño, Ana; Alvarez, Inés

    2012-02-01

    There is an urgent need of vascular substitutes (VS) to be used in lower limb revascularization procedures when autologous veins are not available and synthetic prosthesis are contraindicated. Since the mechanical differences with respect to native vessels are determinants of the VS failure, the substitutes should have mechanical properties similar to those of the recipient vessels. The use of cryopreserved arteries (cryografts) could overcome limitations of available VS. These work aims were to characterize (a) native vessels/implanted cryografts mechanical and geometrical coupling, (b) cryografts capability to ensure mismatch levels lesser than those expected for expanded polytetrafluoroethylene (ePTFE), (c) cryografts functional properties considering their histological and ultra-structural characteristics. Instantaneous pressure (mechano-transducers) and diameter (B-mode echography) were obtained in implanted femoro-popliteal, ileo-femoro-popliteal and axilo-humeral cryografts (n=8), in femoral arteries from recipients (n=8), recipient-like (n=15) and multiorgan donors-like (n=15) subjects, and in ePTFE segments (n=10). Calculus: (a) Mechanical parameters: elastic modulus, arterial compliance, distensibility and characteristic impedance; (b) Arterial remodeling: diameter, wall thickness, cross-sectional area and wall-to-lumen ratio; (c) Native vessels/VS coupling. Histological and structural analysis were done in explanted femoro-popliteal and axilo-humeral cryografts (n=7). Post-implant the cryografts remodeled. Their stiffness increased and the conduit function diminished. Remodeling resulted in an improvement in native vessels/cryograft coupling, which was always better than native vessels/ePTFE coupling. Post-implant cryograft remodeling improved native vessels/cryografts coupling. Cryografts would have mechanical and geometrical advantages over ePTFE. Anastomotic cryograft remodeling differed from that expected only due to haemodynamic factors. The

  10. Mechanism for the Coupled Photochemistry of Ammonia and Acetylene: Implications for Giant Planets, Comets and Interstellar Organic Synthesis

    Science.gov (United States)

    Keane, Thomas C.

    2017-09-01

    Laboratory studies provide a fundamental understanding of photochemical processes in planetary atmospheres. Photochemical reactions taking place on giant planets like Jupiter and possibly comets and the interstellar medium are the subject of this research. Reaction pathways are proposed for the coupled photochemistry of NH3 (ammonia) and C2H2 (acetylene) within the context Jupiter's atmosphere. We then extend the discussion to the Great Red Spot, Extra-Solar Giant Planets, Comets and Interstellar Organic Synthesis. Reaction rates in the form of quantum yields were measured for the decomposition of reactants and the formation of products and stable intermediates: HCN (hydrogen cyanide), CH3CN (acetonitrile), CH3CH = N-N = CHCH3 (acetaldazine), CH3CH = N-NH2 (acetaldehyde hydrazone), C2H5NH2 (ethylamine), CH3NH2 (methylamine) and C2H4 (ethene) in the photolysis of NH3/C2H2 mixtures. Some of these compounds, formed in our investigation of pathways for HCN synthesis, were not encountered previously in observational, theoretical or laboratory photochemical studies. The quantum yields obtained allowed for the formulation of a reaction mechanism that attempts to explain the observed results under varying experimental conditions. In general, the results of this work are consistent with the initial observations of Ferris and Ishikawa (1988). However, their proposed reaction pathway which centers on the photolysis of CH3CH = N-N = CHCH3 does not explain all of the results obtained in this study. The formation of CH3CH = N-N = CHCH3 by a radical combination reaction of CH3CH = N• was shown in this work to be inconsistent with other experiments where the CH3CH = N• radical is thought to form but where no CH3CH = N-N = CHCH3 was detected. The importance of the role of H atom abstraction reactions was demonstrated and an alternative pathway for CH3CH = N-N = CHCH3 formation involving nucleophilic reaction between N2H4 and CH3CH = NH is advanced.

  11. Modeling of fluid injection and withdrawal induced fault activation using discrete element based hydro-mechanical and dynamic coupled simulator

    Science.gov (United States)

    Yoon, Jeoung Seok; Zang, Arno; Zimmermann, Günter; Stephansson, Ove

    2016-04-01

    Operation of fluid injection into and withdrawal from the subsurface for various purposes has been known to induce earthquakes. Such operations include hydraulic fracturing for shale gas extraction, hydraulic stimulation for Enhanced Geothermal System development and waste water disposal. Among these, several damaging earthquakes have been reported in the USA in particular in the areas of high-rate massive amount of wastewater injection [1] mostly with natural fault systems. Oil and gas production have been known to induce earthquake where pore fluid pressure decreases in some cases by several tens of Mega Pascal. One recent seismic event occurred in November 2013 near Azle, Texas where a series of earthquakes began along a mapped ancient fault system [2]. It was studied that a combination of brine production and waste water injection near the fault generated subsurface pressures sufficient to induced earthquakes on near-critically stressed faults. This numerical study aims at investigating the occurrence mechanisms of such earthquakes induced by fluid injection [3] and withdrawal by using hydro-geomechanical coupled dynamic simulator (Itasca's Particle Flow Code 2D). Generic models are setup to investigate the sensitivity of several parameters which include fault orientation, frictional properties, distance from the injection well to the fault, amount of fluid withdrawal around the injection well, to the response of the fault systems and the activation magnitude. Fault slip movement over time in relation to the diffusion of pore pressure is analyzed in detail. Moreover, correlations between the spatial distribution of pore pressure change and the locations of induced seismic events and fault slip rate are investigated. References [1] Keranen KM, Weingarten M, Albers GA, Bekins BA, Ge S, 2014. Sharp increase in central Oklahoma seismicity since 2008 induced by massive wastewater injection, Science 345, 448, DOI: 10.1126/science.1255802. [2] Hornbach MJ, DeShon HR

  12. Mechanism for the Coupled Photochemistry of Ammonia and Acetylene: Implications for Giant Planets, Comets and Interstellar Organic Synthesis.

    Science.gov (United States)

    Keane, Thomas C

    2017-09-01

    Laboratory studies provide a fundamental understanding of photochemical processes in planetary atmospheres. Photochemical reactions taking place on giant planets like Jupiter and possibly comets and the interstellar medium are the subject of this research. Reaction pathways are proposed for the coupled photochemistry of NH3 (ammonia) and C2H2 (acetylene) within the context Jupiter's atmosphere. We then extend the discussion to the Great Red Spot, Extra-Solar Giant Planets, Comets and Interstellar Organic Synthesis. Reaction rates in the form of quantum yields were measured for the decomposition of reactants and the formation of products and stable intermediates: HCN (hydrogen cyanide), CH3CN (acetonitrile), CH3CH = N-N = CHCH3 (acetaldazine), CH3CH = N-NH2 (acetaldehyde hydrazone), C2H5NH2 (ethylamine), CH3NH2 (methylamine) and C2H4 (ethene) in the photolysis of NH3/C2H2 mixtures. Some of these compounds, formed in our investigation of pathways for HCN synthesis, were not encountered previously in observational, theoretical or laboratory photochemical studies. The quantum yields obtained allowed for the formulation of a reaction mechanism that attempts to explain the observed results under varying experimental conditions. In general, the results of this work are consistent with the initial observations of Ferris and Ishikawa (1988). However, their proposed reaction pathway which centers on the photolysis of CH3CH = N-N = CHCH3 does not explain all of the results obtained in this study. The formation of CH3CH = N-N = CHCH3 by a radical combination reaction of CH3CH = N• was shown in this work to be inconsistent with other experiments where the CH3CH = N• radical is thought to form but where no CH3CH = N-N = CHCH3 was detected. The importance of the role of H atom abstraction reactions was demonstrated and an alternative pathway for CH3CH = N-N = CHCH3 formation involving nucleophilic reaction between N2H4 and CH3CH = NH is advanced.

  13. Complicated Fermi-type vibronic resonance: Untangling of the single-site quasi-line fluorescence excitation spectra of a methylated dibenzoporphin

    Science.gov (United States)

    Arabei, S. M.; Kuzmitsky, V. A.; Solovyov, K. N.

    2008-09-01

    The quasi-line low-temperature (4.2 K) fluorescence excitation spectra of 2,3,12,13-tetramethyldibenzo[ g,q]porphin introduced into an n-octane matrix have been measured in the range of the S 2 ← S 0 electronic transition at selective fluorescence monitoring for the two main types of impurity centers (sites). A characteristic feature of these spectra is that a conglomerate of quasi-lines - a structured complex band - is observed instead of one 0-0 quasi-line of the S 2 ← S 0 transition. In this band, the intensity distributions for the two main sites considerably differ from each other. The occurrence of such conglomerates is interpreted as a result of nonadiabatic vibrational-electronic interaction between the vibronic S 2 and S 1 states (the complex vibronic analogue of the Fermi resonance). The frequencies and intensities of individual transitions determined from the deconvolution of complex conglomerates are used as the initial data for solving the inverse spectroscopic problem: the determination of the unperturbed electronic and vibrational levels of states involved in the resonance and the vibronic-interaction matrix elements between them. This problem is solved with a method developed previously. The experimental results and their analysis are compared to the analogous data obtained earlier for meso-tetraazaporphin and meso-tetrapropylporphin. The energy intervals between the S 2 and S 1 electronic levels (ΔES) of the two main types of impurity centers formed by molecules of a given porphyrin in the crystal matrix are found to significantly differ from each other, the values of this difference (δΔES) being considerably greater for tetramethyldibenzoporphin, δΔES=228cm, than for the two other porphyrins. At the same time, the energies of the unperturbed vibrational states of the S 1 electronic level participating in the resonance are very close to each other for these two sites.

  14. Ro-vibronic transition intensities for triatomic molecules from the exact kinetic energy operator; electronic spectrum for the C̃ 1B2 ← X̃ 1A1transition in SO2.

    Science.gov (United States)

    Zak, Emil J; Tennyson, Jonathan

    2017-09-07

    A procedure for calculating ro-vibronic transition intensities for triatomic molecules within the Born-Oppenheimer approximation is reported. Ro-vibrational energy levels and wavefunctions are obtained with the DVR3D suite, which solves the nuclear motion problem with an exact kinetic energy operator. Absolute transition intensities are calculated both with the Franck-Condon approximation and with a full transition dipole moment surface. The theoretical scheme is tested on C̃  1 B 2  ← X̃  1 A 1 ro-vibronic transitions of SO 2 . Ab initio potential energy and dipole moment surfaces are generated for this purpose. The calculated ro-vibronic transition intensities and cross sections are compared with the available experimental and theoretical data.

  15. Dynamical coupled modes theory for an s{sub ±}-pairing mechanism of superconductivity in doped iron pnictides

    Energy Technology Data Exchange (ETDEWEB)

    Kiselev, Mikhail [International Center for Theoretical Physics, I-34151 Trieste (Italy); Efremov, Dmitriy; Drechsler, Stefan-Ludwig; Brink, Jeroen van den [Institute for Theoretical Solid State Physics at the Leibniz Institute for Solid State an Materials Research Dresden, IFW-Dresden, D-01171 Dresden (Germany); Kikoin, Konstantin [School of Physics and Astronomy, Tel Aviv University, 69978 Tel Aviv (Israel)

    2016-07-01

    We develop a high-temperature approach to the problem of the interplay between magnetic and superconducting phases in multi-band iron pnictides. A dynamical mode-mode coupling theory is derived from the the microscopic theory based on the solution of the coupled Bethe-Salpeter equations. We focus on the vicinity to a spin density wave (SDW) where spin fluctuations enhance the onset of superconducting ordering. Special attention is paid to arsenic deficient materials where As vacancies behaves as effective magnetic defects. The proposed theory allows generalization to multi-mode regimes.

  16. Numerical research on the neutronic/thermal-hydraulic/mechanical coupling characteristics of the optimized helium cooled solid breeder blanket for CFETR

    Energy Technology Data Exchange (ETDEWEB)

    Cui, Shijie; Zhang, Dalin, E-mail: dlzhang@mail.xjtu.edu.cn; Cheng, Jie; Tian, Wenxi; Su, G.H.

    2017-01-15

    As one of the candidate tritium breeding blankets for Chinese Fusion Engineering Test Reactor (CFETR), a conceptual structure of the helium cooled solid breeder blanket has recently been proposed. The neutronic, thermal-hydraulic and mechanical characteristics of the blanket directly affect its tritium breeding and safety performance. Therefore, neutronic/thermal-hydraulic/mechanical coupling analyses are of vital importance for a reliable blanket design. In this work, first, three-dimensional neutronics analysis and optimization of the typical outboard equatorial blanket module (No. 12) were performed for the comprehensive optimal scheme. Then, thermal and fluid dynamic analyses of the scheme under both normal and critical conditions were performed and coupled with the previous neutronic calculation results. With thermal-hydraulic boundaries, thermo-mechanical analyses of the structure materials under normal, critical and blanket over-pressurization conditions were carried out. In addition, several parametric sensitivity studies were also conducted to investigate the influences of the main parameters on the blanket temperature distributions. In this paper, the coupled analyses verify the reasonability of the optimized conceptual design preliminarily and can provide an important reference for the further analysis and optimization design of the CFETR helium cooled solid breeder blanket.

  17. Coupled thermal-hydrological-mechanical analyses of the YuccaMountain Drift Scale Test - Comparison of field measurements topredictions of four different numerical models

    Energy Technology Data Exchange (ETDEWEB)

    Rutqvist, J.; Barr, D.; Datta, R.; Gens, A.; Millard, A.; Olivella, S.; Tsang, C.-F.; Tsang, Y.

    2004-08-30

    The Yucca Mountain Drift Scale Test (DST) is a multiyear, large-scale underground heater test designed to study coupled thermal-hydrological-mechanical-chemical behavior in unsaturated fractured and welded tuff. As part of the international cooperative code-comparison project DECOVALEX, four research teams used four different numerical models to simulate and predict coupled thermal-hydrological-mechanical (THM) processes at the DST. The simulated processes included above-boiling temperature changes, liquid and vapor water movements, rock-mass stress and displacement, and THM-induced changes in fracture permeability. Model predictions were evaluated by comparison to measurements of temperature, water saturation,displacement, and air permeability. The generally good agreement between simulated and measured THM data shows that adopted continuum model approaches are adequate for simulating relevant coupled THM processes at the DST. Moreover, TM-induced rock-mass deformations were reasonably well predicted using elastic models, although some individual displacements appeared to be better captured using an elasto-plastic model. It is concluded that fracture closure/opening caused by change in normal stress across fractures is the dominant mechanism for TM-induced changes in intrinsic fracture permeability at the DST, whereas fracture shear dilation appears to be less significant. This indicates that TM-induced changes in intrinsic permeability at the DST, which are within one order of magnitude, tend to be reversible.

  18. An alternative laser driven photodissociation mechanism of pyrrole via π*1σ/S0 conical intersection

    Science.gov (United States)

    Nandipati, K. R.; Lan, Z.; Singh, H.; Mahapatra, S.

    2017-06-01

    A first principles quantum dynamics study of N-H photodissociation of pyrrole on the S0-1π σ*(A12) coupled electronic states is carried out with the aid of an optimally designed UV-laser pulse. A new photodissociation path, as compared to the conventional barrier crossing on the π*1σ state, opens up upon electronic transitions under the influence of pump-dump laser pulses, which efficiently populate both the dissociation channels. The interplay of electronic transitions due both to vibronic coupling and the laser pulse is observed in the control mechanism and discussed in detail. The proposed control mechanism seems to be robust, and not discussed in the literature so far, and is expected to trigger future experiments on the π*1σ photochemistry of molecules of chemical and biological importance. The design of the optimal pulses and their application to enhance the overall dissociation probability is carried out within the framework of optimal control theory. The quantum dynamics of the system in the presence of pulse is treated by solving the time-dependent Schrödinger equation in the semi-classical dipole approximation.

  19. Research on Effective Electric-Mechanical Coupling Coefficient of Sandwich Type Piezoelectric Ultrasonic Transducer Using Bending Vibration Mode

    Directory of Open Access Journals (Sweden)

    Qiang Zhang

    2015-01-01

    Full Text Available An analytical model on electromechanical coupling coefficient and the length optimization of a bending piezoelectric ultrasonic transducer are proposed. The piezoelectric transducer consists of 8 PZT elements sandwiched between four thin electrodes, and the PZT elements are clamped by a screwed connection between fore beam and back beam. Firstly, bending vibration model of the piezoelectric transducer is built based on the Timoshenko beam theory. Secondly, the analytical model of effective electromechanical coupling coefficient is built based on the bending vibration model. Energy method and electromechanical equivalent circuit method are involved in the modelling process. To validate the analytical model, sandwich type piezoelectric transducer example in second order bending vibration mode is analysed. Effective electromechanical coupling coefficient of the transducer is optimized with simplex reflection technique, and the optimized ratio of length of the transducers is obtained. Finally, experimental prototypes of the sandwich type piezoelectric transducers are fabricated. Bending vibration mode and impedance of the experimental prototypes are tested, and electromechanical coupling coefficient is obtained according to the testing results. Results show that the analytical model is in good agreement with the experimental model.

  20. Electromagnetic and mechanical characterisation of ITER CS-MC conductors affected by transverse cyclic loading, part 1: coupling current loss

    NARCIS (Netherlands)

    Nijhuis, Arend; Noordman, Niels H.W.; ten Kate, Herman H.J.; Mitchell, Neil; Bruzzone, Pierluigi

    1999-01-01

    The magnetic field generated by a coil acts on the cable which results in a transverse force on the strands. This affects the interstrand contact resistances (Rc), the coupling current loss and current redistribution during field changes. A special cryogenic press has been built to study the

  1. Molecular near-field antenna effect in resonance hyper-Raman scattering: Intermolecular vibronic intensity borrowing of solvent from solute through dipole-dipole and dipole-quadrupole interactions

    Energy Technology Data Exchange (ETDEWEB)

    Shimada, Rintaro; Hamaguchi, Hiro-o, E-mail: hhama@nctu.edu.tw [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001 University Road, Hsinchu 30010, Taiwan (China)

    2014-05-28

    We quantitatively interpret the recently discovered intriguing phenomenon related to resonance Hyper-Raman (HR) scattering. In resonance HR spectra of all-trans-β-carotene (β-carotene) in solution, vibrations of proximate solvent molecules are observed concomitantly with the solute β-carotene HR bands. It has been shown that these solvent bands are subject to marked intensity enhancements by more than 5 orders of magnitude under the presence of β-carotene. We have called this phenomenon the molecular-near field effect. Resonance HR spectra of β-carotene in benzene, deuterated benzene, cyclohexane, and deuterated cyclohexane have been measured precisely for a quantitative analysis of this effect. The assignments of the observed peaks are made by referring to the infrared, Raman, and HR spectra of neat solvents. It has been revealed that infrared active and some Raman active vibrations are active in the HR molecular near-field effect. The observed spectra in the form of difference spectra (between benzene/deuterated benzene and cyclohexane/deuterated cyclohexane) are quantitatively analyzed on the basis of the extended vibronic theory of resonance HR scattering. The theory incorporates the coupling of excited electronic states of β-carotene with the vibrations of a proximate solvent molecule through solute–solvent dipole–dipole and dipole–quadrupole interactions. It is shown that the infrared active modes arise from the dipole–dipole interaction, whereas Raman active modes from the dipole–quadrupole interaction. It is also shown that vibrations that give strongly polarized Raman bands are weak in the HR molecular near-field effect. The observed solvent HR spectra are simulated with the help of quantum chemical calculations for various orientations and distances of a solvent molecule with respect to the solute. The observed spectra are best simulated with random orientations of the solvent molecule at an intermolecular distance of 10 Å.

  2. Analysis and modeling of coupled thermo-hydro-mechanical phenomena in 3D fractured media; Analyse et modelisation des phenomenes couples thermo-hydromecaniques en milieux fractures 3D

    Energy Technology Data Exchange (ETDEWEB)

    Canamon Valera, I

    2006-11-15

    This doctoral research was conducted as part of a joint France-Spain co-tutelage PhD thesis in the framework of a bilateral agreement between two universities, the Institut National Polytechnique de Toulouse (INPT) and the Universidad Politecnica de Madrid (UPM). It concerns a problem of common interest at the national and international levels, namely, the disposal of radioactive waste in deep geological repositories. The present work is devoted, more precisely, to near-field hydrogeological aspects involving mass and heat transport phenomena. The first part of the work is devoted to a specific data interpretation problem (pressures, relative humidities, temperatures) in a multi-barrier experimental system at the scale of a few meters - the 'Mock-Up Test' of the FEBEX project, conducted in Spain. Over 500 time series are characterized in terms of spatial, temporal, and/or frequency/scale-based statistical analysis techniques. The time evolution and coupling of physical phenomena during the experiment are analyzed, and conclusions are drawn concerning the behavior and reliability of the sensors. The second part of the thesis develops in more detail the 3-Dimensional (3D) modeling of coupled Thermo-Hydro-Mechanical phenomena in a fractured porous rock, this time at the scale of a hundred meters, based on the data of the 'In-Situ Test' of the FEBEX project conducted at the Grimsel Test Site in the Swiss Alps. As a first step, a reconstruction of the 3D fracture network is obtained by Monte Carlo simulation, taking into account through optimization the geomorphological data collected around the FEBEX gallery. The heterogeneous distribution of traces observed on the cylindrical wall of the tunnel is fairly well reproduced in the simulated network. In a second step, we develop a method to estimate the equivalent permeability of a many-fractured block by extending the superposition method of Ababou et al. [1994] to the case where the permeability of

  3. S1←S0 vibronic spectra and structure of cyclopropanecarboxaldehyde molecule in the S1 lowest excited singlet electronic state

    Science.gov (United States)

    Godunov, I. A.; Yakovlev, N. N.; Terentiev, R. V.; Maslov, D. V.; Bataev, V. A.; Abramenkov, A. V.

    2016-11-01

    The S1←S0 vibronic spectra of gas-phase absorption at room temperature and fluorescence excitation of jet-cooled cyclopropanecarboxaldehyde (CPCA, c-C3H5CHO)were obtained and analyzed. In addition, the quantum chemical calculation (CASPT2/cc-pVTZ)was carried out for CPCA in the ground (S0) and lowest excited singlet (S1) electronic states. As a result, it was proved that the S1←S0 electronic excitation of the CPCA conformers (syn and anti) causes (after geometrical relaxation) significant structural changes, namely, the carbonyl fragments become non-planar and the cyclopropyl groups rotate around the central C-C bond. As a consequence, the potential energy surface of CPCA in the S1 state has six minima, 1ab, 2ab, and 3ab, corresponding to three pairs of mirror symmetry conformers: a and b. It was shown that vibronic bands of experimental spectra can be assigned to the 2(S1)←syn(S0) electronic transition with the origin at 30,481 cm-1. A number of fundamental vibrational frequencies for the 2 conformer of CPCA were assigned. In addition, several inversional energy levels for the 2 conformer were found and the 2a↔2b potential function of inversion was determined. The experimental barrier to inversion and the equilibrium angle between the CH bond and the CCO plane were calculated as 570 cm-1 and 28°, respectively.

  4. Hydro mechanical coupling for non linear behaviour laws. Application to petroleum problems; Couplage hydromecanique pour des lois de comportement non lineaires Application a des problemes petroliers

    Energy Technology Data Exchange (ETDEWEB)

    Longuemare, P.

    1996-11-28

    The aim of this study is to provide a better description of the rock contribution to fluid flows in sedimentary basins and petroleum reservoirs. After a study of the mechanical behaviour of high porosity chalks and shales, we present the elaboration of an elastoplastic constitutive model for the description of their behaviour under various strain and stress paths. This model is introduced in a coupled poro-mechanical approach and used to study the advantages of a good description of strain and stress paths in petroleum reservoirs and sedimentary basins studies. Hydro-mechanical modelling of the behaviour of petroleum reservoir allowed us to analyse the influence of boundary limit conditions on stress paths recovery rates. The study of sedimentary basins showed the importance of the consideration of the evolution of the porosity with time due to the time-scale difference between the laboratory and the field data. (author) 58 refs.

  5. Predictive Modeling of Polymer Mechanical Behavior Coupled to Chemical Change/ Technique Development for Measuring Polymer Physical Aging.

    Energy Technology Data Exchange (ETDEWEB)

    Kropka, Jamie Michael [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Stavig, Mark E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Arechederra, Gabe Kenneth [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); McCoy, John D. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-09-01

    Develop an understanding of the evolution of glassy polymer mechanical response during aging and the mechanisms associated with that evolution. That understanding will be used to develop constitutive models to assess the impact of stress evolution in encapsulants on NW designs.

  6. Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density.

    Science.gov (United States)

    Lipparini, Filippo; Scalmani, Giovanni; Mennucci, Benedetta

    2009-12-28

    It is well-known that a solvent can modify the relative importance of the different constituents (electrostatic and dispersion) of non-covalent interactions, but much less is known about how these solvent-induced modifications specifically couple with the polarization of the electronic density and electronic correlation. Here we present a quantum mechanical analysis of the effects of the solvent on the non covalent interactions (both stacking and hydrogen bonding) in base pairs using a hierarchy of combinations between a MP2 correlated description for the base pairs and the polarizable continuum model (PCM) for the solvent. A comparison of the results obtained in these different combinations of increasing accuracy allows us to better analyze the important role played by the coupling between correlated electronic densities and solvent polarization in determining the relative importance of stacking and hydrogen bonding effects.

  7. Fluid-Thermal-Structural Coupled Analysis of a Radial Inflow Micro Gas Turbine Using Computational Fluid Dynamics and Computational Solid Mechanics

    Directory of Open Access Journals (Sweden)

    Yonghui Xie

    2014-01-01

    Full Text Available A three-dimensional fluid-thermal-structural coupled analysis for a radial inflow micro gas turbine is conducted. First, a fluid-thermal coupled analysis of the flow and temperature fields of the nozzle passage and the blade passage is performed by using computational fluid dynamics (CFD. The flow and heat transfer characteristics of different sections are analyzed in detail. The thermal load and the aerodynamic load are then obtained from the temperature field and the pressure distribution. The stress distributions of the blade are finally studied by using computational solid mechanics (CSM considering three cases of loads: thermal load, aerodynamics load combined with centrifugal load, and all the three types of loads. The detailed parameters of the flow, temperature, and the stress are obtained and analyzed. The numerical results obtained provide a useful knowledge base for further exploration of radial gas turbine design.

  8. Liquid-solid phase transition of physical hydrogels subject to an externally applied electro-chemo-mechanical coupled field with mobile ionic species.

    Science.gov (United States)

    Wu, Tao; Li, Hua

    2017-08-09

    In this study, a model was multiphysically developed for the simulation of the phase transition of physical hydrogels between liquid solution and solid gel states, subject to an electro-chemo-mechanically coupled field, with the effect of the mobile ionic species in the solution. The present model consists of the governing equations for the equilibrium of forces and the conservation of mass, Maxwell's equations, and an evolution equation for the interface. Based on the second law of thermodynamics, the constitutive equations are formulated from the energy viewpoint, including a novel formulation of free energy with the effect of crosslink density. The present model may be reduced to Suo's non-equilibrium thermodynamic theory if the interface is ignored when only a single phase exists. It may also be reduced to Dolbow's model for gel-gel phase transition when the electric field is ignored. Therefore, the present model becomes more generalized since it is able to represent both the bulk phase and the interface behaviors, and the mechanical field is simultaneously coupled with both the electric and chemical fields. In the first case study, the system at equilibrium state was numerically investigated for analysis of the influences of the electrical and chemical potentials as well as the mechanical pressure externally imposed on the boundary of the system domain. The second case study presents a spherically symmetrical solution-gel phase transition at non-equilibrium states, with the emphasis on the evolution of both the interface and electrochemical potentials.

  9. Electron-phonon coupling in W(110)-(1x1)H

    CERN Document Server

    Rotenberg, E

    2002-01-01

    Recently, we reported high resolution angle-resolved photoemission measurements that indicated unusually strong coupling between adsorbate vibrations and a surface-localized electron state in the system W(110)-(1x1)H. We have now extended these measurements to probe the electron phonon coupling strength as a function of position on the relevant Fermi contour. We find that the strength of the coupling is strongly dependent on Fermi wave vector, with the electron phonon coupling constant lambda varying between zero and approx 0.8. Qualitatively, the strength of the coupling is related to the position of the surface band in the projected bulk band gap, and therefore to the degree of surface localization of the surface state wave function. Such effects should play an important role in all adsorbate vibronic interactions, since the vibrational modes are generally highly localized to the outermost surface layer. We discuss these results in relation to the surface phonon anomalies observed on this surface.

  10. Intracellular Ca2+, intercellular electrical coupling, and mechanical activity in ischemic rabbit papillary muscle. Effects of preconditioning and metabolic blockade

    NARCIS (Netherlands)

    Dekker, L. R.; Fiolet, J. W.; VanBavel, E.; Coronel, R.; Opthof, T.; Spaan, J. A.; Janse, M. J.

    1996-01-01

    During myocardial ischemia, electrical uncoupling and contracture herald irreversible damage. In the present study, we tested the hypothesis that an increase of intracellular Ca2+ is an important factor initiating these events. Therefore, we simultaneously determined tissue resistance, mechanical

  11. Angiotensin II receptor subtypes are coupled with distinct signal-transduction mechanisms in neurons and astrocytes from rat brain

    Energy Technology Data Exchange (ETDEWEB)

    Sumners, C.; Wei Tang; Zelezna, B.; Raizada, M.K. (Univ. of Florida, Gainesville (United States))

    1991-09-01

    Both neurons and astrocytes contain specific receptors for angiotensin II (AII). The authors used selective ligands for the AT{sub 1} and AT{sub 2} types of AII receptors to investigate the expression of functional receptor subtypes in astrocyte cultures and neuron cultures from 1-day-old (neonatal) rat brain. In astrocyte cultures, competition of {sup 125}I-labeled AII ({sup 125}I-AII) specific binding with AT{sub 1} (DuP753) or AT{sub 2} {l brace}PD123177, CGP42112A, (Phe(p-NH{sub 2}){sup 6})AII{r brace} selective receptor ligands revealed a potency series of AII > DuP753 > > > CGP42112A > (Phe(p-NH{sub 2}){sup 6})AII > PD123177. These results suggest a predominance of the AT{sub 1} receptor subtype in neonatal astrocytes. {sup 125}I-AII specific binding to neonate neuronal cultures was reduced 73-84% by 1 {mu} MPD123177, and the residual {sup 125}I-AII specific binding was eliminated by DuP753. The results suggest that astrocyte cultures from neonatal rat brains contain predominantly AT{sub 1} receptors that are coupled to a stimulation of inositophospholipid hydrolysis. In contrast, neuron cultures from neonatal rat brain contain mostly AT{sub 2} receptors that are coupled to a reduction in basal cGMP levels, but a smaller population of AT{sub 1} receptors is also present in these neurons.

  12. An adaptive information technology for the operative diagnostics of the tropical cyclones; solar-terrestrial coupling mechanisms

    Science.gov (United States)

    Krapivin, Vladimir F.; Soldatov, Vladimir Yu.; Varotsos, Costas A.; Cracknell, Arthur P.

    2012-11-01

    The tools of sequential analysis and percolation theory are herewith used to study the transition processes in the coupled ocean-atmosphere system. To accomplish this aim the recently proposed instability indicator for the detection of the characteristics of the state for this system, is utilized. In more detail, the case of the transition processes for Baltic Sea assessed by the Beaufort Scale is examined by investigating the efficiency of the afore-mentioned indicator.We show that the crucial parameter is not the energy source, like the solar radiation, but the energy conversion. Numerical experiments conducted herewith showed that such an indicator facilitates the monitoring of the variability and direction of transition processes in the oceans, and is capable to predict a remarkable change of the ocean-atmosphere system states. It is finally shown that the combination of sequential and cluster analysis with the percolation procedure allows for the detection of a tropical hurricane up to three days in advance of its start. The tool presented may also be applied to the development of relevant indicators for the predictions of magnetosphere-ionosphere-thermosphere coupling and the solar wind-magnetosphere interactions. Finally, future problems on the subject are discussed.

  13. Evaluation of coupled thermo-hydro-mechanical phenomena in the near field for geological disposal of high-level radioactive waste

    Energy Technology Data Exchange (ETDEWEB)

    Chijimatsu, Masakazu; Fujita, Tomoo; Sugita, Yutaka; Taniguchi, Wataru [Japan Nuclear Cycle Development Inst., Tokai Works, Waste Management and Fuel Cycle Research Center, Waste Isolation Research Division, Barrier Performance Group, Tokai, Ibaraki (Japan)

    2000-01-01

    Geological disposal of high-level radioactive waste (HLW) in Japan is based on a multibarrier system composed of engineered and natural barriers. The engineered barriers are composed of vitrified waste confined within a canister, overpack and buffer material. Highly compacted bentonite clay is considered one of the most promising candidate buffer material mainly because of its low hydraulic conductivity and high adsorption capacity of radionuclides. In a repository of HLW, complex thermal, hydraulic and mechanical (T-H-M) phenomena will take place, involving the interactive processes between radioactive decay heat from the vitrified waste, infiltration of ground water and stress generation due to the earth pressure, the thermal loading and the swelling pressure of the buffer material. In order to evaluate the performance of the buffer material, the coupled T-H-M behaviors within the compacted bentonite have to be modelled. Before establishing a fully coupled T-H-M model, the mechanism of each single phenomenon or partially coupled phenomena should be identified. Furthermore, in order to evaluate the coupled T-H-M phenomena, the analysis model was developed physically and numerically and the adequacy and the applicability was tested though the engineered scale laboratory test and in-situ test. In this report, the investigative results for the development of coupled T-H-M model were described. This report consists of eight chapters. In Chapter 1, the necessity of coupled T-H-M model in the geological disposal project of the high-level radioactive waste was described . In Chapter 2, the laboratory test results of the rock sample and the buffer material for the coupled T-H-M analysis were shown. The rock samples were obtained from the in-situ experimental site at Kamaishi mine. As the buffer material, bentonite clay (Kunigel V1 and Kunigel OT-9607) and bentonite-sand mixture were used. In Chapter 3, in-situ tests to obtain the rock property were shown. As in-situ tests

  14. Influence of dynamic coupled hydro-bio-mechanical processes on response of municipal solid waste and liner system in bioreactor landfills.

    Science.gov (United States)

    Reddy, Krishna R; Kumar, Girish; Giri, Rajiv K

    2017-05-01

    A two-dimensional (2-D) mathematical model is presented to predict the response of municipal solid waste (MSW) of conventional as well as bioreactor landfills undergoing coupled hydro-bio-mechanical processes. The newly developed and validated 2-D coupled mathematical modeling framework combines and simultaneously solves a two-phase flow model based on the unsaturated Richard's equation, a plain-strain formulation of Mohr-Coulomb mechanical model and first-order decay kinetics biodegradation model. The performance of both conventional and bioreactor landfill was investigated holistically, by evaluating the mechanical settlement, extent of waste degradation with subsequent changes in geotechnical properties, landfill slope stability, and in-plane shear behavior (shear stress-displacement) of composite liner system and final cover system. It is concluded that for the given specific conditions considered, bioreactor landfill attained an overall stabilization after a continuous leachate injection of 16years, whereas the stabilization was observed after around 50years of post-closure in conventional landfills, with a total vertical strain of 36% and 37% for bioreactor and conventional landfills, respectively. The significant changes in landfill settlement, the extent of MSW degradation, MSW geotechnical properties, along with their influence on the in-plane shear response of composite liner and final cover system, between the conventional and bioreactor landfills, observed using the mathematical model proposed in this study, corroborates the importance of considering coupled hydro-bio-mechanical processes while designing and predicting the performance of engineered bioreactor landfills. The study underscores the importance of considering the effect of coupled processes while examining the stability and integrity of the liner and cover systems, which form the integral components of a landfill. Moreover, the spatial and temporal variations in the landfill settlement, the

  15. Broad-spectrum amino acid-sensing class C G-protein coupled receptors: molecular mechanisms, physiological significance and options for drug development.

    Science.gov (United States)

    Conigrave, Arthur D; Hampson, David R

    2010-09-01

    In this article, we consider the molecular mechanisms that underlie broad-spectrum amino acid sensing by a discrete subgroup of class C G-protein-coupled receptors that includes the calcium-sensing receptor, GPRC6A and heterodimers composed of two closely related receptor subunits, T1R(1) and T1R(3). We consider their physiological significance highlighting their diverse spectrum of cellular responses and the phenotypes of global and conditional knock-out mice. In addition, we consider strategies for the development of new drugs that target these receptors. 2010 Elsevier Inc. All rights reserved.

  16. Diffuso-Kinetics and Diffuso-Mechanics of Carbon Dioxide / Polyvinylidene Fluoride System under Explosive Gas Decompression: Identification of Key Diffuso-Elastic Couplings by Numerical and Experimental Confrontation

    Directory of Open Access Journals (Sweden)

    Grandidier Jean-Claude

    2015-02-01

    Full Text Available The work aims at identifying the key diffuso-elastic couplings which characterize a numerical tool developed to simulate the irreversible ‘Explosive Decompression Failure’ (XDF in semi-crystalline polymer. The model proposes to predict the evolution of the gas concentration and of the stress field in the polymer during the gas desorption [DOI: 10.1016/j.compositesa.2005.05.021]. Main difficulty is to couple thermal, mechanical and diffusive effects that occur simultaneously during the gas desorption. The couplings are splitting into two families: indirect coupling (i.e., phenomenology that is state variables (gas concentration, temperature, and pressure dependent. direct coupling, (i.e., diffuso-elastic coupling as polymer volume changes because of gas diffusion; The numerical prediction of the diffusion kinetics and of the volume strain (swelling of PVF2 (polyvinylidene fluoride under CO2 (carbon dioxide environment is concerned. The prediction is carried out by studying selected combinations of couplings for a broad range of CO2 pressures. The modeling relevance is evaluated by a comparison with experimental transport parameters analytically identify from solubility tests. A pertinent result of the present study is to have demonstrated the non-uniqueness of the coefficients of diffusion (D and solubility (Sg between the diffuso-elastic coupling (direct coupling and indirect coupling. Main conclusion is that it is necessary to consider concomitantly the two types of couplings, the indirect and the direct couplings.

  17. Air-coupled acoustic radiation force for non-contact generation of broadband mechanical waves in soft media

    Energy Technology Data Exchange (ETDEWEB)

    Ambroziński, Łukasz [Department of Bioengineering, University of Washington, Seattle, Washington 98195 (United States); AGH University of Science and Technology, Krakow 30059 (Poland); Pelivanov, Ivan, E-mail: ivanp3@uw.edu [Department of Bioengineering, University of Washington, Seattle, Washington 98195 (United States); Faculty of Physics, Moscow State University, Moscow 119991 (Russian Federation); Song, Shaozhen; Yoon, Soon Joon; Gao, Liang; O' Donnell, Matthew [Department of Bioengineering, University of Washington, Seattle, Washington 98195 (United States); Li, David [Department of Bioengineering, University of Washington, Seattle, Washington 98195 (United States); Department of Chemical Engineering, University of Washington Seattle, Washington 98195 (United States); Shen, Tueng T.; Wang, Ruikang K. [Department of Bioengineering, University of Washington, Seattle, Washington 98195 (United States); Department of Ophthalmology, University of Washington, Seattle, Washington 98104 (United States)

    2016-07-25

    A non-contact method for efficient, non-invasive excitation of mechanical waves in soft media is proposed, in which we focus an ultrasound (US) signal through air onto the surface of a medium under study. The US wave reflected from the air/medium interface provides radiation force to the medium surface that launches a transient mechanical wave in the transverse (lateral) direction. The type of mechanical wave is determined by boundary conditions. To prove this concept, a home-made 1 MHz piezo-ceramic transducer with a matching layer to air sends a chirped US signal centered at 1 MHz to a 1.6 mm thick gelatin phantom mimicking soft biological tissue. A phase-sensitive (PhS)-optical coherence tomography system is used to track/image the mechanical wave. The reconstructed transient displacement of the mechanical wave in space and time demonstrates highly efficient generation, thus offering great promise for non-contact, non-invasive characterization of soft media, in general, and for elasticity measurements in delicate soft tissues and organs in bio-medicine, in particular.

  18. Fundamental Processes of Coupled Radiation Damage and Mechanical Behavior in Nuclear Fuel Materials for High Temperature Reactors

    Energy Technology Data Exchange (ETDEWEB)

    Phillpot, Simon; Tulenko, James

    2011-09-08

    The objective of this work has been to elucidate the relationship among microstructure, radiation damage and mechanical properties for nuclear fuel materials. As representative nuclear materials, we have taken an hcp metal (Mg as a generic metal, and Ti alloys for fast reactors) and UO2 (representing fuel). The degradation of the thermo-mechanical behavior of nuclear fuels under irradiation, both the fissionable material itself and its cladding, is a longstanding issue of critical importance to the nuclear industry. There are experimental indications that nanocrystalline metals and ceramics may be more resistant to radiation damage than their coarse-grained counterparts. The objective of this project look at the effect of microstructure on radiation damage and mechanical behavior in these materials. The approach to be taken was state-of-the-art, large-scale atomic-level simulation. This systematic simulation program of the effects of irradiation on the structure and mechanical properties of polycrystalline Ti and UO2 identified radiation damage mechanisms. Moreover, it will provided important insights into behavior that can be expected in nanocrystalline microstructures and, by extension, nanocomposites. The fundamental insights from this work can be expected to help in the design microstructures that are less susceptible to radiation damage and thermomechanical degradation.

  19. Receptance coupling of multi-subsystem connected via a wedge mechanism with application in the position-dependent dynamics of ballscrew drives

    Science.gov (United States)

    Liu, Hui; Lu, Dun; Zhang, Jun; Zhao, Wanhua

    2016-08-01

    An accurate model of the feed drive's high-order position-dependent dynamics is crucial for the analysis and controller design of a high-performance machine tool. In this paper, a new dynamic substructuring condition-multi-subsystem connected via a wedge mechanism is introduced, which is originated from the ballscrew-nut dynamic coupling interface. Receptance coupling equations were derived for the condition, and a dynamic modeling approach is developed for the ballscrew drive system based on the equations. The developed model accounts for the ballscrew's rotational and axial flexibilities and the dynamic couplings among these flexibilities and that of the sliding component. The model explicitly describes the dynamics variation with respect to the table position, and is particularly suitable for sensitivity based analysis. Based on the model, the position-dependent dynamics of an example ballscrew drive was analyzed, by using the frequencies distribution, the modal shape, and especially the sensitivity of the frequency response functions with respect to the table position.

  20. F···HO intramolecular hydrogen bond as the main transmission mechanism for (1h)J(F,H(O)) coupling constant in 2'-fluoroflavonol.

    Science.gov (United States)

    Fonseca, Tânia A O; Ramalho, Teodorico C; Freitas, Matheus P

    2012-08-01

    Flavonoids are useful compounds in medicinal chemistry and exhibit conformational isomerism, which is ruled by intramolecular interactions. One of the main intramolecular forces governing the stability of conformations is the hydrogen bond. Hydrogen bond involving fluorine covalently bonded to carbon has been found to be rare, but it appears in 2'-fluoroflavonol, although the F···HO hydrogen bond cannot be considered the main effect governing the conformational stability of this compound. Because (19)F is magnetically active and suitable for NMR studies, the (1h)J(F,H(O)) coupling constant can be used as a probe for such an interaction in 2'-fluoroflavonol. In fact, the (1h)J(F,H(O)) coupling was computationally analyzed in this work, and the F···HO hydrogen bond was found to be its main transmission mechanism, which modulates this coupling in 2'-fluoroflavonol, rather than overlap of proximate electronic clouds, such as in 2-fluorophenol. Copyright © 2012 John Wiley & Sons, Ltd.

  1. Male and Couple Fertility Impairment due to HPV-DNA Sperm Infection: Update on Molecular Mechanism and Clinical Impact—Systematic Review

    Directory of Open Access Journals (Sweden)

    Salvatore Gizzo

    2014-01-01

    Full Text Available Recent evidences identify Human Papillomavirus (HPV sperm infection as a possible cause of male and couple infertility. It acts through different mechanisms at various steps of human conception and early gestational development. We performed a systematic review to assess the role of HPV semen infection on male and couple infertility. Analysis of available and eligible data does not permit us to fund clear evidences about clinical impact of HPV infection on fertility, although sperm parameters impairment is the most widely recognized effect. Regarding biomolecular implications, the available data are often conflicting. More studies are required to define the role of HPV sperm infection in clinical practice. The great majority of evidences are obtained by in vitro studies and this fact represents a limitation for the clinical management of HPVDNA sperm infection. Understanding the biological significance of HPV-DNA semen infection could permit us to explain most of the idiopathic male and couple infertility, leading to a better management of infertile men and a better timing for sperm banking storage before ART cycles.

  2. Male and couple fertility impairment due to HPV-DNA sperm infection: update on molecular mechanism and clinical impact--systematic review.

    Science.gov (United States)

    Gizzo, Salvatore; Ferrari, Bruno; Noventa, Marco; Ferrari, Emanuele; Patrelli, Tito Silvio; Gangemi, Michele; Nardelli, Giovanni Battista

    2014-01-01

    Recent evidences identify Human Papillomavirus (HPV) sperm infection as a possible cause of male and couple infertility. It acts through different mechanisms at various steps of human conception and early gestational development. We performed a systematic review to assess the role of HPV semen infection on male and couple infertility. Analysis of available and eligible data does not permit us to fund clear evidences about clinical impact of HPV infection on fertility, although sperm parameters impairment is the most widely recognized effect. Regarding biomolecular implications, the available data are often conflicting. More studies are required to define the role of HPV sperm infection in clinical practice. The great majority of evidences are obtained by in vitro studies and this fact represents a limitation for the clinical management of HPVDNA sperm infection. Understanding the biological significance of HPV-DNA semen infection could permit us to explain most of the idiopathic male and couple infertility, leading to a better management of infertile men and a better timing for sperm banking storage before ART cycles.

  3. Male and Couple Fertility Impairment due to HPV-DNA Sperm Infection: Update on Molecular Mechanism and Clinical Impact—Systematic Review

    Science.gov (United States)

    Gizzo, Salvatore; Ferrari, Bruno; Noventa, Marco; Ferrari, Emanuele; Patrelli, Tito Silvio; Gangemi, Michele; Nardelli, Giovanni Battista

    2014-01-01

    Recent evidences identify Human Papillomavirus (HPV) sperm infection as a possible cause of male and couple infertility. It acts through different mechanisms at various steps of human conception and early gestational development. We performed a systematic review to assess the role of HPV semen infection on male and couple infertility. Analysis of available and eligible data does not permit us to fund clear evidences about clinical impact of HPV infection on fertility, although sperm parameters impairment is the most widely recognized effect. Regarding biomolecular implications, the available data are often conflicting. More studies are required to define the role of HPV sperm infection in clinical practice. The great majority of evidences are obtained by in vitro studies and this fact represents a limitation for the clinical management of HPVDNA sperm infection. Understanding the biological significance of HPV-DNA semen infection could permit us to explain most of the idiopathic male and couple infertility, leading to a better management of infertile men and a better timing for sperm banking storage before ART cycles. PMID:24783196

  4. [Na/K pump and intracellular monovalent cations: novel mechanism of excitation-transcription coupling involved in inhibition of apoptosis].

    Science.gov (United States)

    Taurin, S; Hamet, P; Orlov, S N

    2003-01-01

    The Na/K pump plays a key role in the regulation of the intracellular concentrations of monovalent cations and related cell function leading to electrogenesis and excitation-contraction coupling. We focus this review on the analysis of recent data showing that (i) inhibition of the Na/K pump triggers a signaling cascade independently of modulation of the intracellular [Na+]i/[K+]i ratio; (ii) elevation of [Na+]i under sustained inhibition of the Na/K pump leads to expression of a set of genes by [Ca2+]i-dependent and independent pathways; (iii) [Na+]i-sensitive genes are involved in the inhibition of programmed cell death (apoptosis) in vascular smooth muscle cells.

  5. Trinuclear copper complexes with triplesalen ligands: geometric and electronic effects on ferromagnetic coupling via the spin-polarization mechanism.

    Science.gov (United States)

    Glaser, Thorsten; Heidemeier, Maik; Strautmann, Julia B H; Bögge, Hartmut; Stammler, Anja; Krickemeyer, Erich; Huenerbein, Robert; Grimme, Stefan; Bothe, Eberhard; Bill, Eckhard

    2007-01-01

    (+) is strongly stabilized with respect to reference mononuclear salen-like Cu complexes. Chemical one-electron oxidation of 2 to 2(+) allows the determination of its UV/Vis/NIR spectrum, which indicates a ligand-centered oxidation that can be assigned to the central phloroglucinol unit by analogy with the trinuclear Ni triplesalen series. Delocalization of this oxidation over three Cu(II)-phenolate subunits causes the observed energetic stabilization of 2(+). Temperature-dependent magnetic susceptibility measurements reveal ferromagnetic couplings for all three trinuclear Cu(II) triplesalen complexes. The trend of the coupling constants can be rationalized by two opposing effects: 1) electron-withdrawing terminal substituents stabilize the central Cu(II)-phenolate bond, which results in a stronger coupling, and 2) ligand folding around the central Cu(II)-phenolate bond opens a bonding pathway between the magnetic Cu(II) d(x(2)-y(2) ) orbital and the phenolate O p(z) orbital, which results in a stronger coupling. Density functional calculations indicate that both spin-polarization and spin-delocalization are operative and that slight geometric variations alter their relative magnitudes.

  6. Suicide Inhibition of Cytochrome P450 Enzymes by Cyclopropylamines via a Ring-opening Mechanism: Proton-Coupled Electron Transfer Makes a Difference

    Science.gov (United States)

    Zhang, Xiaoqian; Li, Xiao-Xi; Liu, Yufang; Wang, Yong

    2017-01-01

    N-benzyl-N-cyclopropylamine (BCA) has been attracting great interests for decades for its partial suicide inactivation role to cytochrome P450 (P450) via a ring-opening mechanism besides acting as a role of normal substrates. Understanding the mechanism of such partial inactivation is vital to the clinical drug design. Thus, density functional theoretical (DFT) calculations were carried out on such P450-catalyzed reactions, not only on the metabolic pathway, but on the ring-opening inactivation one. Our theoretical results demonstrated that, in the metabolic pathway, besides the normal carbinolamine, an unexpected enamine was formed via the dual hydrogen abstraction (DHA) process, in which the competition between rotation of the H-abstracted substrate radical and the rotation of hydroxyl group of the protonated Cpd II moiety plays a significant role in product branch; In the inactivation pathway, the well-noted single electron transfer (SET) mechanism-involved process was invalidated for its high energy barrier, a proton-coupled electron transfer (PCET(ET)) mechanism plays a role. Our results are consistent with other related theoretical works on heteroatom-hydrogen (X-H, X = O, N) activation and revealed new features. The revealed mechanisms will play a positive role in relative drug design.

  7. Coupling of Mechanical Behavior of Lithium Ion Cells to Electrochemical-Thermal (ECT) Models for Battery Crush

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Chao; Santhanagopalan, Shriram; Pesaran, Ahmad; Sahraei, Elham; Wierzbicki, Tom

    2016-06-14

    Vehicle crashes can lead to crushing of the battery, damaging lithium ion battery cells and causing local shorts, heat generation, and thermal runaway. Simulating all the physics and geometries at the same time is challenging and takes a lot of effort; thus, simplifications are needed. We developed a material model for simultaneously modeling the mechanical-electrochemical-thermal behavior, which predicted the electrical short, voltage drop, and thermal runaway behaviors followed by a mechanical abuse-induced short. The effect of short resistance on the battery cell performance was studied.

  8. Study on Fano resonance regulating mechanism of Si contained metal-dielectric-metal waveguide coupled rectangular cavity

    Science.gov (United States)

    Chen, Ying; Luo, Pei; Zhao, Zhi-yong; He, Lei; Cui, Xing-ning

    2017-10-01

    Based on the transmission properties and the photon location characteristics of the Surface plasmon polaritons (SPPs) sub-wavelength structure, a metal-dielectric-metal (MDM) waveguide coupled rectangular cavity structure is proposed. Dielectric material silicon (Si) is introduced in the structure to overcome the high loss of the metal materials. Due to the large refractive index difference between silicon and air, the reflections of SPPs and the incident light at the two ends of the Si-air-Si cavity in the sub-wavelength structure are small meanwhile the transmissions are high, which leads to a wider continuous spectrum. And when the SPPs enter the rectangular cavity in the metal and the phase matching condition is satisfied, the resonance will occur and a narrow transmission spectrum peak will be generated. Through the coupling of the wider continuous state and the narrower isolated state, the Fano resonance will occur. According to the phase-matching condition of resonance, the relationship model between the effective refractive index of the waveguide and the wavelength shift of the resonant peak is established. And with the increase of the length L of the rectangular cavity, the red shift of the resonant peak will occur, which can improve the sensitivity of the sensing structure. The influences of structural parameters L, W and g on Fano resonance are analyzed respectively to optimize the structural parameters by the finite element methods. The Figure of merit (FOM) value can be adjusted and controlled with the change of the structural parameters L, W and g. The FOM value of the optimized structure parameters can attain to 1.19 ×104. The optimized structure parameters are adopted to discuss the sensing performances of the structure. The results show that the sensitivity of the sensor is about 1612 nm/RIU. The waveguide structure mentioned above can provide effective theoretical references for the miniaturization and high integration of photonic devices and

  9. A Quantum-Chemical DFT Approach to Elucidation of the Chirality Transfer Mechanism of the Enantioselective Suzuki–Miyaura Cross-Coupling Reaction

    Directory of Open Access Journals (Sweden)

    Radomir Jasiński

    2017-01-01

    Full Text Available The DFT calculations of the simplified model of the asymmetric Suzuki–Miyaura coupling reaction were performed at the M062x/LANL2DZ theory level at first. It was found that enantioselective reactions mediated by the palladium complexes of chiral C,P-ligands follow a four-stage mechanism similar to that proposed previously as one of the most credible mechanisms. It should be underlined that the presence of substituents in the substrates and the chiral ligand at ortho positions determines the energies of possible diastereoisomeric transition states and intermediates in initial reaction steps. This suggests that, in practice, a sharp selection of theoretically possible paths of chirality transfer from the catalyst to the product should have a place and, therefore, the absolute configuration of the formed atropisomeric product is defined and can be predicted.

  10. Quantum dot photoactivation of Pt(IV) anticancer agents: Evidence of an electron transfer mechanism driven by electronic coupling

    NARCIS (Netherlands)

    Infante, Ivan; Azpiroz, Jon M.; Blanco, Nina Gomez; Ruggiero, Emmanuel; Ugalde, Jesus M.; Mareque-Rivas, Juan C.; Salassa, Luca

    2014-01-01

    Herein we elucidate the mechanism of photoreduction of the Pt(IV) complex cis,cis,trans-[Pt(NH3)2(Cl)2(O2CCH2CH2CO2H)2] (1) into Pt(II) species (among which is cisplatin) by quantum dots (QDs), a process which holds potential for photodynamic therapy. Density functional theory (DFT) and

  11. Development Of High-Resolution Mechanical Spectroscopy, HRMS: Status And Perspectives. HRMS Coupled With A Laser Dilatometer

    Directory of Open Access Journals (Sweden)

    Magalas L.B.

    2015-09-01

    Full Text Available Recent achievements in the development of low-frequency high-resolution mechanical spectroscopy (HRMS are briefly reported. It is demonstrated that extremely low values of the loss angle, ϕ, (tanϕb = 1×10−5 can be measured as a function of frequency, and the precision in estimation of the dynamic modulus is better than 1×10−5 in arbitrary units. Three conditions must be fulfilled to obtain high resolution in subresonant and resonant mechanical loss measurements: (1 noise in stress and elastic strain signals must be lower than 70 dB, (2 high quality of stress and strain signals must be tested both in the frequency- and time-domains, and (3 the estimation of the mechanical loss and modulus must be verified by at least two different computing methods operating in the frequency- and time-domains. It is concluded that phase measurements in the subresonant domain are no longer determined by precision in estimation of the loss angle. Recent developments in high-resolution resonant mechanical loss measurements stem from the application of advanced nonparametric and parametric computing methods and algorithms to estimate the logarithmic decrement and the elastic modulus from exponentially damped free decaying oscillations embedded in experimental noise.

  12. BENCHPAR PROJECT. How to Incorporate ThermaI-Hydro-Mechanical Coupled Processes into Performance Assessments and Design Studies for Radioactive Waste Disposal in Geological Formations. Guidance Document

    Energy Technology Data Exchange (ETDEWEB)

    Stephansson, O. [Royal Inst. of Technology, Stockholm (Sweden). Engineering Geology; Hudson, J.A. [Rock Engineering Consultants, Welwyn Garden City (United Kingdom); Andersson, Johan [JA Streamflow AB, Aelvsjoe (Sweden)

    2005-02-15

    The objective of this Guidance Document is to provide advice on how to incorporate thermo-hydro-mechanical (THM) coupled processes into Performance Assessments (PAS) and design studies for radioactive waste disposal in geological formations to be experienced in a European context. The document has been generated by the EU research project BENCHPAR: Benchmark Tests and Guidance on Coupled Processes for Performance Assessment of Nuclear Waste Repositories. The document starts in Section 1 with an explanation of why numerical analyses incorporating THM mechanisms are required for radioactive waste studies and provides background material on the subject. Then, the THM processes and their interactions are explained in Section 2. Three case examples of THM numerical analysis are presented in Section 3 to illustrate the type of work that can be conducted to study the near-field, upscaling, and the far-field. For the three cases, there is discussion on the main findings, the relevance to a safety case, the relative importance of the different couplings, and the uncertainties involved. The importance and priority of the THM couplings are then summarized in Section 4. It is especially important to be able to technically audit the numerical analyses in order to establish that all the relevant variables, parameters and mechanisms have been included in the modelling and hence that the numerical model adequately represents the rock and engineering reality. Accordingly, recommended soft and hard auditing procedures are presented in Section 5. In this Guidance Document, we emphasize especially that the most important step in numerical modelling is not executing the calculations per se, but the earlier conceptualization of the problem regarding the dominant processes, the material properties and parameters, the engineering perturbations, and their mathematical presentations. The associated modelling component of addressing the uncertainties and estimating their influence on the

  13. Investigation of the Effects of Titanate as Coupling Agent and Some Inorganic Nanoparticles as Fillers on Mechanical Properties and Morphology of Soft PVC

    Directory of Open Access Journals (Sweden)

    Morteza Hajian

    2011-01-01

    Full Text Available The effects of titanate as a coupling agent and some particulate nanoscale particles such as TiO2, CaCO3, and ZnO on thermal and mechanical properties of emulsion polyvinylchloride (E-PVC were investigated by thermogravimetric analysis (TGA, and mechanical tests. In this research, it was found that, in the presence of nanoparticles of CaCO3, TiO2, and ZnO, the peak temperature of dehydrochlorination of E-PVC was shifted to higher temperatures, and the rate of mass loss was decreased. Also results of differential scanning calorimetry showed that the addition of nanoparticle of CaCO3, TiO2, and ZnO led to an increase in glass transition temperature. The impact strength, elastic modulus and toughness of the samples were enhanced after addition of 0–10 part of filer in hundred parts of resin (phr nano-CaCO3, nano-TiO2, and nano-ZnO due to improvement of compatibility of the polymer and the nano-particles. Also UV and thermal stability of the samples were enhanced by means of the nanoparticles. It was found that, in the presence of titanate as coupling agent, content of additives that could be used in the composite of PVC shifts to higher amounts.

  14. Effect of Bagasse Chemical Pulping and Coupling Agent on the Physical - Mechanical Properties of Composites Based on Bagasse pulp/Low density polyethylene

    Directory of Open Access Journals (Sweden)

    maryam allahdadi

    2016-12-01

    Full Text Available In this research, effect of reinforcing bagasse pulp and raw bagasse fibers and applying coupling agent MAPE (Maleic Anhydride Polyethylene on physical-mechanical properties of low density polyethylene (LDPE composites were studided. Fresh bagasse were collected from an experimental field in Khuzestan and after investigating anatomy and chemical properties of Different pulp fibers including monoethanolamine (MEA bagasse pulp, alkaline sulfite-anthraquinone (AS bagasse pulp, bleached soda (BS bagasse pulp, unbleached soda (UNS bagasse pulp and raw bagasse fibers (B were prepared. Then, composites with 30wt.% fiber content were manufactured by twin-screw extrusion followed by compression molding processing. The mechanical and physical properties of these composites were analyzed and compared. Results revealed that the chemical pulping dissolved a fraction of lignin and hemicelluloses so that the linkage potential and aspect ratio of bagasse fibers was improved and consequently, as compared with the raw bagasse fibers, bagasse pulp fibers have better reinforcing capability. The best overall properties were achieved with MEA and AS/AQ fibers. Addition of 5% (wt/wt of coupling agent MAPE resulted in a significant enhancement in the tensile strength, tensile modulus and impact strength in line with the improvement of the fiber-matrix interfacial adhesion making more effective the transfer of stress from the matrix to the rigid reinforcement.

  15. A new coupling of the 3D thermal-hydraulic code THYC and the thermo-mechanical code CYRANO3 for PWR calculations

    Energy Technology Data Exchange (ETDEWEB)

    Marguet, S.D. [Electricite de France (EDF), 92 - Clamart (France)

    1997-12-31

    Among all parameters, the fuel temperature has a significant influence on the reactivity of the core, because of the Doppler effect on cross-sections. Most neutronic codes use a straightforward method to calculate an average fuel temperature used in their specific feed-back models. For instance, EDF`s neutronic code COCCINELLE uses the Rowland`s formula using the temperatures of the center and the surface of the pellet. COCCINELLE is coupled to the 3D thermal-hydraulic code THYC with calculates TDoppler with is standard thermal model. In order to improve the accuracy of such calculations, we have developed the coupling of our two latest codes in thermal-hydraulics (THYC) and thermo-mechanics (CYRANO3). THYC calculates two-phase flows in pipes or rod bundles and is used for transient calculations such as steam-line break, boron dilution accidents, DNB predictions, steam generator and condenser studies. CYRANO3 calculates most of the phenomena that take place in the fuel such as: 1) heat transfer induced by nuclear power; 2) thermal expansion of the fuel and the cladding; 3) release of gaseous fission`s products; 4) mechanical interaction between the pellet and the cladding. These two codes are now qualified in their own field and the coupling, using Parallel Virtual Machine (PVM) libraries customized in an home-made-easy-to-use package called CALCIUM, has been validated on `low` configurations (no thermal expansion, constant thermal characteristics) and used on accidental transients such as rod ejection and loss of coolant accident. (K.A.) 7 refs.

  16. Electro-Mechanical Coupling of Indium Tin Oxide Coated Polyethylene Terephthalate ITO/PET for Flexible Solar Cells

    KAUST Repository

    Saleh, Mohamed A.

    2013-05-15

    Indium tin oxide (ITO) is the most widely used transparent electrode in flexible solar cells because of its high transparency and conductivity. But still, cracking of ITO on PET substrates due to tensile loading is not fully understood and it affects the functionality of the solar cell tremendously as ITO loses its conductivity. Here, we investigate the cracking evolution in ITO/PET exposed to two categories of tests. Monotonous tensile testing is done in order to trace the crack propagation in ITO coating as well as determining a loading range to focus on during our study. Five cycles test is also conducted to check the crack closure effect on the resistance variation of ITO. Analytical model for the damage in ITO layer is implemented using the homogenization concept as in laminated composites for transverse cracking. The homogenization technique is done twice on COMSOL to determine the mechanical and electrical degradation of ITO due to applied loading. Finally, this damage evolution is used for a simulation to predict the degradation of ITO as function in the applied load and correlate this degradation with the resistance variation. Experimental results showed that during unloading, crack closure results in recovery of conductivity and decrease in the overall resistance of the cracked ITO. Also, statistics about the crack spacing showed that the cracking pattern is not perfectly periodical however it has a positively skewed distribution. The higher the applied load, the less the discrepancy in the crack spacing data. It was found that the cracking mechanism of ITO starts with transverse cracking with local delamination at the crack tip unlike the mechanism proposed in the literature of having only cracking pattern without any local delamination. This is the actual mechanism that leads to the high increase in ITO resistance. The analytical code simulates the damage evolution in the ITO layer as function in the applied strain. This will be extended further to

  17. Towards a physics-based multiscale modelling of the electro-mechanical coupling in electro-active polymers

    OpenAIRE

    Cohen, Noy; Menzel, Andreas; deBotton, Gal

    2016-01-01

    Owing to the increasing number of industrial applications of electro-active polymers (EAPs), there is a growing need for electromechanical models which accurately capture their behaviour. To this end, we compare the predicted behaviour of EAPs undergoing homogeneous deformations according to three electromechanical models. The first model is a phenomenological continuum-based model composed of the mechanical Gent model and a linear relationship between the electric field and the polarization....

  18. Towards a physics-based multiscale modelling of the electro-mechanical coupling in electro-active polymers.

    Science.gov (United States)

    Cohen, Noy; Menzel, Andreas; deBotton, Gal

    2016-02-01

    Owing to the increasing number of industrial applications of electro-active polymers (EAPs), there is a growing need for electromechanical models which accurately capture their behaviour. To this end, we compare the predicted behaviour of EAPs undergoing homogeneous deformations according to three electromechanical models. The first model is a phenomenological continuum-based model composed of the mechanical Gent model and a linear relationship between the electric field and the polarization. The electrical and the mechanical responses according to the second model are based on the physical structure of the polymer chain network. The third model incorporates a neo-Hookean mechanical response and a physically motivated microstructurally based long-chains model for the electrical behaviour. In the microstructural-motivated models, the integration from the microscopic to the macroscopic levels is accomplished by the micro-sphere technique. Four types of homogeneous boundary conditions are considered and the behaviours determined according to the three models are compared. For the microstructurally motivated models, these analyses are performed and compared with the widely used phenomenological model for the first time. Some of the aspects revealed in this investigation, such as the dependence of the intensity of the polarization field on the deformation, highlight the need for an in-depth investigation of the relationships between the structure and the behaviours of the EAPs at the microscopic level and their overall macroscopic response.

  19. Numerical simulation for the coupled thermo-mechanical performance of a lined rock cavern for underground compressed air energy storage

    Science.gov (United States)

    Zhou, Shu-Wei; Xia, Cai-Chu; Zhao, Hai-Bin; Mei, Song-Hua; Zhou, Yu

    2017-12-01

    Compressed air energy storage (CAES) is a technology that uses compressed air to store surplus electricity generated from low power consumption time for use at peak times. This paper presents a thermo-mechanical modeling for the thermodynamic and mechanical responses of a lined rock cavern used for CAES. The simulation was accomplished in COMSOL Multiphysics and comparisons of the numerical simulation and some analytical solutions validated the thermo-mechanical modeling. Air pressure and temperatures in the sealing layer and concrete lining exhibited a similar trend of ‘up–down–down–up’ in one cycle. Significant temperature fluctuation occurred only in the concrete lining and sealing layer, and no strong fluctuation was observed in the host rock. In the case of steel sealing, principal stresses in the sealing layer were larger than those in the concrete and host rock. The maximum compressive stresses of the three layers and the displacement on the cavern surface increased with the increase of cycle number. However, the maximum tensile stresses exhibited the opposite trend. Polymer sealing achieved a relatively larger air temperature and pressure compared with steel and air-tight concrete sealing. For concrete layer thicknesses of 0 and 0.1 m and an initial air pressure of 4.5 MPa, the maximum rock temperature could reach 135 °C and 123 °C respectively in a 30 day simulation.

  20. A coupled wave-hydrodynamic model of a highly frictional atoll reef system: mechanisms for flow, connectivity, and ecological implications

    Science.gov (United States)

    Rogers, J.; Monismith, S. G.; Fringer, O. B.; Koweek, D.; Dunbar, R. B.

    2016-12-01

    We present a hydrodynamic analysis of an atoll system from modeling simulations using a coupled wave and three-dimensional hydrodynamic model (COAWST) applied to Palmyra Atoll in the Central Pacific. This is the first time the vortex force formalism has been applied in a highly frictional reef environment. The model results agree well with field observations considering the model complexity in terms of bathymetry, bottom roughness, and forcing (waves, wind, metrological, tides, regional boundary conditions), and open boundary conditions. At the atoll scale, strong regional flows create flow separation and a well-defined wake, similar to 2D flow past a cylinder. Circulation within the atoll is typically forced by waves and tides, with strong waves from the north driving flow from north to south across the atoll, and from east to west through the lagoon system. Bottom stress is significant for depths less than about 60 m, and in addition to the model bathymetry, is important for correct representation of flow in the model. Connectivity within the atoll system shows that the general trends follow the mean flow paths. However, some connectivity exists between all regions of the atoll system due to nonlinear processes such as eddies and tidal phasing. While high mean flow and travel time less than 20 hours appears to differentiate very productive coral regions, low temperature and moderate wave stress appear to be the most ideal conditions for high coral cover on Palmyra.

  1. Application of Rice-Straw Biochar and Microorganisms in Nonylphenol Remediation: Adsorption-Biodegradation Coupling Relationship and Mechanism.

    Directory of Open Access Journals (Sweden)

    Liping Lou

    Full Text Available Biochar adsorption presents a potential remediation method for the control of hydrophobic organic compounds (HOCs pollution in the environment. It has been found that HOCs bound on biochar become less bioavailable, so speculations have been proposed that HOCs will persist for longer half-life periods in biochar-amended soil/sediment. To investigate how biochar application affects coupled adsorption-biodegradation, nonylphenol was selected as the target contaminant, and biochar derived from rice straw was applied as the adsorbent. The results showed that there was an optimal dosage of biochar in the presence of both adsorption and biodegradation for a given nonylphenol concentration, thus allowing the transformation of nonylphenol to be optimized. Approximately 47.6% of the nonylphenol was biodegraded in two days when 0.005 g biochar was added to 50 mg/L of nonylphenol, which was 125% higher than the relative quantity biodegraded without biochar, though the resistant desorption component of nonylphenol reached 87.1%. All adsorptive forms of nonylphenol (frap, fslow, fr decreased gradually during the biodegradation experiment, and the resistant desorption fraction of nonylphenol (fr on biochar could also be biodegraded. It was concluded that an appropriate amount of biochar could stimulate biodegradation, not only illustrating that the dosage of biochar had an enormous influence on the half-life periods of HOCs but also alleviating concerns that enhanced HOCs binding by biochar may cause secondary pollution in biochar-modified environment.

  2. Application of Rice-Straw Biochar and Microorganisms in Nonylphenol Remediation: Adsorption-Biodegradation Coupling Relationship and Mechanism.

    Science.gov (United States)

    Lou, Liping; Yao, Lingdan; Cheng, Guanghuan; Wang, Lixiao; He, Yunfeng; Hu, Baolan

    2015-01-01

    Biochar adsorption presents a potential remediation method for the control of hydrophobic organic compounds (HOCs) pollution in the environment. It has been found that HOCs bound on biochar become less bioavailable, so speculations have been proposed that HOCs will persist for longer half-life periods in biochar-amended soil/sediment. To investigate how biochar application affects coupled adsorption-biodegradation, nonylphenol was selected as the target contaminant, and biochar derived from rice straw was applied as the adsorbent. The results showed that there was an optimal dosage of biochar in the presence of both adsorption and biodegradation for a given nonylphenol concentration, thus allowing the transformation of nonylphenol to be optimized. Approximately 47.6% of the nonylphenol was biodegraded in two days when 0.005 g biochar was added to 50 mg/L of nonylphenol, which was 125% higher than the relative quantity biodegraded without biochar, though the resistant desorption component of nonylphenol reached 87.1%. All adsorptive forms of nonylphenol (frap, fslow, fr) decreased gradually during the biodegradation experiment, and the resistant desorption fraction of nonylphenol (fr) on biochar could also be biodegraded. It was concluded that an appropriate amount of biochar could stimulate biodegradation, not only illustrating that the dosage of biochar had an enormous influence on the half-life periods of HOCs but also alleviating concerns that enhanced HOCs binding by biochar may cause secondary pollution in biochar-modified environment.

  3. A Cascade Disaster Caused by Geological and Coupled Hydro-Mechanical Factors—Water Inrush Mechanism from Karst Collapse Column under Confining Pressure

    Directory of Open Access Journals (Sweden)

    Hao Li

    2017-11-01

    Full Text Available The water inrush from karst collapse column (KCC is a cascading, vicious cycle disaster caused by geological and mining activities, that can cause serious casualties and property losses. The key to preventing this risk is to study the mechanism of water inrush under confining pressure. Aiming at the investigationg the characteristics of the KCC named X1 in Chensilou mine, a series of methods, including connectivity experiments, water pressure monitoring tests in two side-walls, and numerical simulations based on plastic damage-seepage (PD-S theory have been developed. The methods are used to test the security of the 2519 mining area, the damage thickness, pore water pressure, and seepage vector in the X1. The results indicate that the X1 has a certain water blocking capacity. In addition, with the decrease of confining pressure and increase of shear stress, deviatoric stress could cause the increase of permeability, the reduction of strength, and the reduction of pore water pressure in KCC. Therefore the increased effective stress in the rock will force the rock to become more fractured. Conversely, the broken rock could cause the change of stress, and further initiate new plastic strains, damage and pore water pressure until a new equilibrium is reached. This cascading water inrush mechanism will contribute to the exploitation of deep coal resources in complex geological and hydrogeological conditions.

  4. Coupling of Mechanical Behavior of Lithium Ion Cells to Electrochemical-Thermal Models for Battery Crush; NREL (National Renewable Energy Laboratory)

    Energy Technology Data Exchange (ETDEWEB)

    Pesaran, Ahmad; Zhang, Chao; Santhanagopalan, Shriram; Sahraei, Elham; Wierzbiki, Tom

    2015-06-15

    Propagation of failure in lithium-ion batteries during field events or under abuse is a strong function of the mechanical response of the different components in the battery. Whereas thermal and electrochemical models that capture the abuse response of batteries have been developed and matured over the years, the interaction between the mechanical behavior and the thermal response of these batteries is not very well understood. With support from the Department of Energy, NREL has made progress in coupling mechanical, thermal, and electrochemical lithium-ion models to predict the initiation and propagation of short circuits under external crush in a cell. The challenge with a cell crush simulation is to estimate the magnitude and location of the short. To address this, the model includes an explicit representation of each individual component such as the active material, current collector, separator, etc., and predicts their mechanical deformation under different crush scenarios. Initial results show reasonable agreement with experiments. In this presentation, the versatility of the approach for use with different design factors, cell formats and chemistries is explored using examples.

  5. Moisture Absorption/Desorption Effects on Flexural Property of Glass-Fiber-Reinforced Polyester Laminates: Three-Point Bending Test and Coupled Hygro-Mechanical Finite Element Analysis

    Directory of Open Access Journals (Sweden)

    Xu Jiang

    2016-08-01

    Full Text Available Influence of moisture absorption/desorption on the flexural properties of Glass-fibre-reinforced polymer (GFRP laminates was experimentally investigated under hot/wet aging environments. To characterize mechanical degradation, three-point bending tests were performed following the ASTM test standard (ASTM D790-10A. The flexural properties of dry (0% Mt/M∞, moisture unsaturated (30% Mt/M∞ and 50% Mt/M∞ and moisture saturated (100% Mt/M∞ specimens at both 20 and 40 °C test temperatures were compared. One cycle of moisture absorption-desorption process was considered in this study to investigate the mechanical degradation scale and the permanent damage of GFRP laminates induced by moisture diffusion. Experimental results confirm that the combination of moisture and temperature effects sincerely deteriorates the flexural properties of GFRP laminates, on both strength and stiffness. Furthermore, the reducing percentage of flexural strength is found much larger than that of E-modulus. Unrecoverable losses of E-modulus (15.0% and flexural strength (16.4% for the GFRP laminates experiencing one cycle of moisture absorption/desorption process are evident at the test temperature of 40 °C, but not for the case of 20 °C test temperature. Moreover, a coupled hygro-mechanical Finite Element (FE model was developed to characterize the mechanical behaviors of GFRP laminates at different moisture absorption/desorption stages, and the modeling method was subsequently validated with flexural test results.

  6. Radical polymerization of styrene controlled by half-sandwich Mo(III)/Mo(IV) couples: all basic mechanisms are possible.

    Science.gov (United States)

    Le Grognec, E; Claverie, J; Poli, R

    2001-10-03

    Density functional calculations of bond dissociation energies (BDEs) have been used as a guide to the choice of metal system suitable for controlling styrene polymerization by either the stable free radical polymerization (SFRP) or the atom transfer radical polymerization (ATRP) mechanism. In accord with the theoretical prediction, CpMo(eta(4)-C(4)H(6))(CH(2)SiMe(3))(2), 2, is not capable of yielding SFRP of styrene. Still in accord with theoretical prediction, CpMo(eta(4)-C(4)H(6))Cl(2), 1, CpMo(PMe(3))(2)Cl(2), 3, and CpMo(dppe)Cl(2) (dppe = 1,2-bis(diphenylphosphino)ethane), 4, yield controlled styrene polymerization by the SFRP mechanism in the presence of 2,2'-azobisisobutyronitrile (AIBN). This arises from the generation of a putative Mo(IV) alkyl species from the AIBN-generated radical addition to the Mo(III) compound. The controlled nature of the polymerizations is indicated by linear M(n) progression with the conversion in all cases and moderate polydispersity indices (PDIs). Controlled polymerization of styrene is also given by compounds 3 and 4 in combination with alkyl bromides. These complexes then operate by the ATRP mechanism, again in accord with the theoretical predictions. Controlled character is revealed by linear increase of M(n) versus conversion, low PDIs, a stop-and-go experiment, and (1)H NMR and MALDI-TOF analyses of the polymer end groups. The same controlled polymerization is given by a "reverse" ATRP experiment, starting from AIBN and CpMo(PMe(3))(2)Cl(2)Br, 5. On the other hand, when compound 1 or 2 is used in combination with an alkyl bromide (as for an ATRP experiment), the isolated polystyrene shows by M(n), (1)H NMR, and MALDI-TOF analyses that catalytic chain transfer (CCT) radical polymerization takes place in this case. Kinetics simulations underscore the conditions regulating the radical polymerization mechanism and the living character of the polymerization. The complexes herein described are ineffective at controlling the

  7. Mechanical coupling between transverse plane pelvis and thorax rotations during gait is higher in people with low back pain.

    Science.gov (United States)

    van den Hoorn, W; Bruijn, S M; Meijer, O G; Hodges, P W; van Dieën, J H

    2012-01-10

    This study investigated whether people with low back pain (LBP) reduce variability of movement between the pelvis and thorax (trunk) in the transverse plane during gait at different speeds compared to healthy controls. Thirteen people with chronic LBP and twelve healthy controls walked on a treadmill at speeds from 0.5 to 1.72 m/s, with increments of 0.11 m/s. Step-to-step variability of the trunk, pelvis, and thorax rotations were calculated. Step-to-step deviations of pelvis and thorax rotations from the average pattern (residual rotations) were correlated to each other, and the linear regression coefficients between these deviations calculated. Spectral analysis was used to determine the frequencies of the residual rotations, to infer the relation of reduced trunk variability to trunk stiffness and/or damping. Variability of trunk motion (thorax relative to pelvis) was lower (P=0.02), covariance between the residual rotations of pelvis and thorax motions was higher (P=0.03), and the linear regression coefficients were closer to 1 (P=0.05) in the LBP group. Most power of segmental residual rotations was below stride frequency (~1 Hz). In this frequency range, trunk residual rotations had less power than pelvis or thorax residual rotations. These data show that people with LBP had lower variability of trunk rotations, as a result of the coupling of deviations of residual rotations in one segment to deviations of a similar shape (correlation) and amplitude (regression coefficient) in the other segment. These results support the argument that people with LBP adopt a protective movement strategy, possibly by increased trunk stiffness. Copyright © 2011 Elsevier Ltd. All rights reserved.

  8. Modelling fully-coupled Thermo-Hydro-Mechanical (THM) processes in fractured reservoirs using GOLEM: a massively parallel open-source simulator

    Science.gov (United States)

    Jacquey, Antoine; Cacace, Mauro

    2017-04-01

    Utilization of the underground for energy-related purposes have received increasing attention in the last decades as a source for carbon-free energy and for safe storage solutions. Understanding the key processes controlling fluid and heat flow around geological discontinuities such as faults and fractures as well as their mechanical behaviours is therefore of interest in order to design safe and sustainable reservoir operations. These processes occur in a naturally complex geological setting, comprising natural or engineered discrete heterogeneities as faults and fractures, span a relatively large spectrum of temporal and spatial scales and they interact in a highly non-linear fashion. In this regard, numerical simulators have become necessary in geological studies to model coupled processes and complex geological geometries. In this study, we present a new simulator GOLEM, using multiphysics coupling to characterize geological reservoirs. In particular, special attention is given to discrete geological features such as faults and fractures. GOLEM is based on the Multiphysics Object-Oriented Simulation Environment (MOOSE). The MOOSE framework provides a powerful and flexible platform to solve multiphysics problems implicitly and in a tightly coupled manner on unstructured meshes which is of interest for the considered non-linear context. Governing equations in 3D for fluid flow, heat transfer (conductive and advective), saline transport as well as deformation (elastic and plastic) have been implemented into the GOLEM application. Coupling between rock deformation and fluid and heat flow is considered using theories of poroelasticity and thermoelasticity. Furthermore, considering material properties such as density and viscosity and transport properties such as porosity as dependent on the state variables (based on the International Association for the Properties of Water and Steam models) increase the coupling complexity of the problem. The GOLEM application aims

  9. A model for coupled electro-hydro-mechanical processes in fine grained soils accounting for gas generation and transport

    Directory of Open Access Journals (Sweden)

    Claudio Tamagnini

    2010-03-01

    Full Text Available A theoretical and numerical model is developed for the quantitative analysis of coupled processes taking place in active waste containment systems, such as electrokinetic barriers or fences, in which alow intensity DC current is circulated across the clay barrier to move polar and non-polar contaminants. A novel feature of the proposed approach is the allowance for the presence of air in the pore space. Under unsaturated conditions, all transport coefficients involved in the electrokinetic process are strongly dependent on the degree of saturation of pore liquid. In order to assess the predictive capability of the proposed theory and to appreciate the impact of gas production at the electrodes, a series of numerical simulations of simple onedimensional electrokinetic tests have been performed. The results of the simulations compare reasonably well with data obtained from laboratory experiments performed on an illitic clayey silt. The numerical results indicate that the impact of gas production at the electrodes can be significant, even in low-intensity and short-duration treatments.Um modelo teórico e computacional é desenvolvido para a análise quantitativa de processos acoplados que tomam lugar em sistemas de contenção de lixo tais como barreiras ou grades eletrocinéticas no qual uma DC corrente de baixa intensidade é circulada através da barreira de argila para movimentar contaminantes polares e não polares. Uma nova característica da abordagem proposta é permitir a presença de ar nos poros. Sob condições não saturadas todos os coeficientes de transporte envolvidos nos processos eletrocinéticos são fortemente dependentes do grau de saturação do líquido. Com o objetivo de avaliar a capacidade do modelo proposto de predizer e de apreciar o impacto da produção de gás nos eletrodos uma série de simulações numéricas foi realizada em testes eletrocinéticos simples unidimensionais. Os resultados das simulações concordam

  10. A Three-Dimensional Cellular Automata Model Coupling Energy and Curvature-Driven Mechanisms for Austenitic Grain Growth

    Science.gov (United States)

    Wang, Min; Zhou, Jianxin; Yin, Yajun; Nan, Hai; Zhang, Dongqiao; Tu, Zhixin

    2017-10-01

    A 3D cellular automata model is used to simulate normal austenitic grain growth in this study. The proposed model considers both the curvature- and thermodynamics-driven mechanisms of growth. The 3D grain growth kinetics shows good agreement with the Beck equation. Moreover, the growth exponent and grain size distribution calculated by the proposed model coincides well with experimental and simulation results from other researchers. A linear relationship is found between the average relative grain size and the grain face number. More specifically, for average relative grain sizes exceeding 0.5, the number of faces increases linearly with relative grain size. For average relative grain sizes growth. The calibrated results are found to be in agreement with the simulation results from other research as well as the experimental results. By means of calibration of the proposed model, we can reliably predict the grain size in actual grain growth.

  11. The CaM Kinase CMK-1 Mediates a Negative Feedback Mechanism Coupling the C. elegans Glutamate Receptor GLR-1 with Its Own Transcription.

    Directory of Open Access Journals (Sweden)

    Benjamin J Moss

    2016-07-01

    Full Text Available Regulation of synaptic AMPA receptor levels is a major mechanism underlying homeostatic synaptic scaling. While in vitro studies have implicated several molecules in synaptic scaling, the in vivo mechanisms linking chronic changes in synaptic activity to alterations in AMPA receptor expression are not well understood. Here we use a genetic approach in C. elegans to dissect a negative feedback pathway coupling levels of the AMPA receptor GLR-1 with its own transcription. GLR-1 trafficking mutants with decreased synaptic receptors in the ventral nerve cord (VNC exhibit compensatory increases in glr-1 mRNA, which can be attributed to increased glr-1 transcription. Glutamatergic transmission mutants lacking presynaptic eat-4/VGLUT or postsynaptic glr-1, exhibit compensatory increases in glr-1 transcription, suggesting that loss of GLR-1 activity is sufficient to trigger the feedback pathway. Direct and specific inhibition of GLR-1-expressing neurons using a chemical genetic silencing approach also results in increased glr-1 transcription. Conversely, expression of a constitutively active version of GLR-1 results in decreased glr-1 transcription, suggesting that bidirectional changes in GLR-1 signaling results in reciprocal alterations in glr-1 transcription. We identify the CMK-1/CaMK signaling axis as a mediator of the glr-1 transcriptional feedback mechanism. Loss-of-function mutations in the upstream kinase ckk-1/CaMKK, the CaM kinase cmk-1/CaMK, or a downstream transcription factor crh-1/CREB, result in increased glr-1 transcription, suggesting that the CMK-1 signaling pathway functions to repress glr-1 transcription. Genetic double mutant analyses suggest that CMK-1 signaling is required for the glr-1 transcriptional feedback pathway. Furthermore, alterations in GLR-1 signaling that trigger the feedback mechanism also regulate the nucleocytoplasmic distribution of CMK-1, and activated, nuclear-localized CMK-1 blocks the feedback pathway. We

  12. The CaM Kinase CMK-1 Mediates a Negative Feedback Mechanism Coupling the C. elegans Glutamate Receptor GLR-1 with Its Own Transcription

    Science.gov (United States)

    Moss, Benjamin J.; Park, Lidia; Dahlberg, Caroline L.; Juo, Peter

    2016-01-01

    Regulation of synaptic AMPA receptor levels is a major mechanism underlying homeostatic synaptic scaling. While in vitro studies have implicated several molecules in synaptic scaling, the in vivo mechanisms linking chronic changes in synaptic activity to alterations in AMPA receptor expression are not well understood. Here we use a genetic approach in C. elegans to dissect a negative feedback pathway coupling levels of the AMPA receptor GLR-1 with its own transcription. GLR-1 trafficking mutants with decreased synaptic receptors in the ventral nerve cord (VNC) exhibit compensatory increases in glr-1 mRNA, which can be attributed to increased glr-1 transcription. Glutamatergic transmission mutants lacking presynaptic eat-4/VGLUT or postsynaptic glr-1, exhibit compensatory increases in glr-1 transcription, suggesting that loss of GLR-1 activity is sufficient to trigger the feedback pathway. Direct and specific inhibition of GLR-1-expressing neurons using a chemical genetic silencing approach also results in increased glr-1 transcription. Conversely, expression of a constitutively active version of GLR-1 results in decreased glr-1 transcription, suggesting that bidirectional changes in GLR-1 signaling results in reciprocal alterations in glr-1 transcription. We identify the CMK-1/CaMK signaling axis as a mediator of the glr-1 transcriptional feedback mechanism. Loss-of-function mutations in the upstream kinase ckk-1/CaMKK, the CaM kinase cmk-1/CaMK, or a downstream transcription factor crh-1/CREB, result in increased glr-1 transcription, suggesting that the CMK-1 signaling pathway functions to repress glr-1 transcription. Genetic double mutant analyses suggest that CMK-1 signaling is required for the glr-1 transcriptional feedback pathway. Furthermore, alterations in GLR-1 signaling that trigger the feedback mechanism also regulate the nucleocytoplasmic distribution of CMK-1, and activated, nuclear-localized CMK-1 blocks the feedback pathway. We propose a model in

  13. CO{sub 2} Geologic Storage: Coupled Hydro-Chemo-Thermo-Mechanical Phenomena - From Pore-scale Processes to Macroscale Implications -

    Energy Technology Data Exchange (ETDEWEB)

    Santamarina, J. Carlos

    2013-05-31

    Global energy consumption will increase in the next decades and it is expected to largely rely on fossil fuels. The use of fossil fuels is intimately related to CO{sub 2} emissions and the potential for global warming. Geological CO{sub 2} storage aims to mitigate the global warming problem by sequestering CO{sub 2} underground. Coupled hydro-chemo-mechanical phenomena determine the successful operation and long term stability of CO{sub 2} geological storage. This research explores coupled phenomena, identifies different zones in the storage reservoir, and investigates their implications in CO{sub 2} geological storage. In particular, the research: Explores spatial patterns in mineral dissolution and precipitation (comprehensive mass balance formulation); experimentally determines the interfacial properties of water, mineral, and CO{sub 2} systems (including CO{sub 2}-water-surfactant mixtures to reduce the CO{sub 2}- water interfacial tension in view of enhanced sweep efficiency); analyzes the interaction between clay particles and CO{sub 2}, and the response of sediment layers to the presence of CO{sub 2} using specially designed experimental setups and complementary analyses; couples advective and diffusive mass transport of species, together with mineral dissolution to explore pore changes during advection of CO{sub 2}-dissolved water along a rock fracture; upscales results to a porous medium using pore network simulations; measures CO{sub 2} breakthrough in highly compacted fine-grained sediments, shale and cement specimens; explores sealing strategies; and experimentally measures CO{sub 2}-CH{sub 4} replacement in hydrate-bearing sediments during. Analytical, experimental and numerical results obtained in this study can be used to identify optimal CO{sub 2} injection and reservoir-healing strategies to maximize the efficiency of CO{sub 2} injection and to attain long-term storage.

  14. Hydrothermal treatment coupled with mechanical expression at increased temperature for excess sludge dewatering: influence of operating conditions and the process energetics.

    Science.gov (United States)

    Wang, Liping; Zhang, Lei; Li, Aimin

    2014-11-15

    Dewatering is very important for excess sludge treatment and disposal. Hydrothermal treatment coupled with mechanical expression is a novel technology, in which a conventional pressure dewatering is combined with hydrothermal effect to realize an improved liquid/solids separation with low energy consumption. In this study, the process was performed by way of that the excess sludge was hydrothermally treated first and then the mechanical expression was employed immediately at increased temperature in two separate cells respectively. The results demonstrated that the mechanical expression employed at increased temperature showed a significant advantage than that at room temperature, given a further reduction of 19-47% of the moisture content. The dewatering process at room temperature was mostly depended on the effect of mechanical expression. Hydrothermal process, more importantly than mechanical effect at increased temperatures, seemed to govern the extent to which the dewatering process occurred. The dewatering began to show a positive effect when the temperature was exceeded the threshold temperature (between 120 and 150 °C). The residence time of 30 min promoted a substantial conversion in the sludge surface properties. After dewatering at temperatures of 180-210 °C, the moisture content decreased from 52 to 20% and the corresponding total water removal as filtrate was between 81 and 93%. It was observed that the moisture content of filter cake correlated with surface charge (Rp = -0.93, p < 0.05) and relative hydrophobicity (Rp = -0.99, p < 0.05). The calculated energy balance suggested that no additional external energy input is needed to support the dewatering process for excess sludge. The dewatering process needs an obviously lower energy input compared to thermal drying and electro-dewatering to produce a higher solids content cake. Copyright © 2014 Elsevier Ltd. All rights reserved.

  15. Coupling Effects of Melt Treatment and Ultrasonic Treatment on Solidifying Microstructure and Mechanical Performance of Ti44Al6Nb1Cr Alloy

    Science.gov (United States)

    Deshuang, Zheng; Ruirun, Chen; Tengfei, Ma; Hongsheng, Ding; Yanqing, Su; Jingjie, Guo; Hengzhi, Fu

    2018-02-01

    The coupling effects of melt treatment and ultrasonic treatment on the solidifying microstructure and mechanical performance of Ti44Al6Nb1Cr alloy are investigated. During melt treatment, a low superheat degree is beneficial for microstructure refinement, with the lamellar colony size decreasing from 512 to 243 μm, while a low cooling rate leads to the microstructure coarsening as the lamellar colony size enlarges from 458 to 615 μm. After coupling with ultrasonic treatment, under moderate superheat degree and cooling rate, the original coarse lamellar colony size is significantly refined to 56 and 38 μm, the compressive strength is improved by 60.71 and 47.89 pct, and the compressive strain is enlarged by 80.19 and 112.33 pct, respectively. It is found that the ultrasonic refining efficiency is dominated by the melt temperature, and there is an optimum temperature range near the crystallization temperature: a too-high temperature leads to the remelting of crystal nuclei, impairing the refining efficiency, whereas a too-low temperature results in high viscosity, hindering the ultrasonic effects. Under ultrasonic treatment, the melt supercooling is increased, leading to an extended constitutional supercooling region, which will enlarge the crystal nucleation; the solute enrichment is enhanced, forming a quasi-steady state with a higher solution concentration gradient, which improves the crystal growth velocity.

  16. The influence of starch oxidization and aluminate coupling agent on interfacial interaction, rheological behavior, mechanical and thermal properties of poly(propylene carbonate)/starch blends

    Science.gov (United States)

    Jiang, Guo; Zhang, Shui-Dong; Huang, Han-Xiong; The Key Laboratory of Polymer Processing Engineering of the Ministry of Education Team

    Poly(propylene carbonate) (PPC) is a kind of new biodegradable polymer that is synthesized by copolymerization of propylene oxide and carbon dioxide. In this work, PPC end-capped with maleic anhydride (PPCMA)/thermoplastic starch (TPS), PPCMA/thermoplastic oxidized starch (TPOS) and PPCMA/AL-TPOS (TPOS modified by aluminate coupling agent) blends were prepared by melt blending to improve its thermal and mechanical properties. FTIR results showed that there existed hydrogen-bonding interaction between PPCMA and starch. SEM observation revealed that the compatibility between PPCMA and TPOS was improved by the oxidation of starch. The enhanced interfacial interactions between PPCMA and TPOS led to a better performance of PPC blends such as storage modulus (G'), loss modulus (G''), complex viscosity (η*), tensile strength and thermal properties. Furthermore, the modification of TPOS by aluminate coupling agent (AL) facilitated the dispersion of oxidized starch in PPC matrix, and resulted in increasing the tensile strength and thermal stability. National Natural Science Foundation of China, National Science Fund of Guangdong Province.

  17. On the mechanical coupling of a fiber optic cable used for distributed acoustic/vibration sensing applications—a theoretical consideration

    Science.gov (United States)

    Reinsch, Thomas; Thurley, Tom; Jousset, Philippe

    2017-12-01

    In recent years, fiber optic cables are increasingly used for the acquisition of dynamic strain changes for seismic surveys. When considering seismic amplitudes, one of the first questions arising is the mechanical coupling between optical fiber and the surrounding medium. Here we analyse the interaction of ground movement with a typical telecom-grade fiber optic cable from an existing telecommunication network deployed in a sand filled trench at the surface. Within the cable, the optical fiber is embedded in a gel-filled plastic tube. We apply Hooke’s law to calculate the stress needed to strain the optical fiber throughout the cable structure. In case the stress magnitude at the cable–sand interface as well as the gel–optical fiber interface is below the yield strength of the respective material, sand and gel, it can be regarded as an elastic medium. Hence, a multilayer radial symmetric model can be used to calculate the coupling of the optical fiber with the surrounding medium. We show that the transfer function has a -3 dB lower cut-off wavelength of about 22 m. The magnitude response of this telecom-grade fiber optic cable is therefore almost perfect at typical low frequency seismic waves. The approach presented here can be applied to various cable designs to estimate the strain transfer between ground movement and an optical fiber.

  18. In Rasmussen Encephalitis, Hemichannels Associated with Microglial Activation are linked to Cortical Pyramidal Neuron Coupling: A Possible Mechanism for Cellular Hyperexcitability

    Science.gov (United States)

    Cepeda, Carlos; Chang, Julia W.; Owens, Geoffrey C.; Huynh, My N.; Chen, Jane Y.; Tran, Conny; Vinters, Harry V.; Levine, Michael S.; Mathern, Gary W.

    2014-01-01

    Aims Rasmussen encephalitis (RE) is a rare but devastating condition, mainly in children, characterized by sustained brain inflammation, atrophy of one cerebral hemisphere, epilepsy and progressive cognitive deterioration. The etiology of RE-induced seizures associated with the inflammatory process remains unknown. Methods Cortical tissue samples from children undergoing surgical resections for the treatment of RE (n=16) and non-RE (n=12) were compared using electrophysiological, morphological, and immunohistochemical techniques to examine neuronal properties and the relationship with microglial activation using the specific microglia/macrophage calcium-binding protein, IBA1 in conjunction with connexins and pannexin expression. Results Compared with non-RE cases, pyramidal neurons from RE cases displayed increased cell capacitance and reduced input resistance. However, neuronal somatic areas were not increased in size. Instead, intracellular injection of biocytin led to increased dye-coupling between neurons from RE cases. By Western blot, expression of IBA1 and pannexin was increased while connexin 32 was decreased in RE cases compared with non-RE cases. IBA1 immunostaining overlapped with pannexin and connexin 36 in RE cases. Conclusions In RE, these results support the notion that a possible mechanism for cellular hyperexcitability may be related to increased intercellular coupling from pannexin linked to increased microglial activation. Such findings suggest that a possible anti-seizure treatment for RE may involve the use of gap junction blockers. PMID:25438677

  19. Genetic algorithms coupled with quantum mechanics for refinement of force fields for RNA simulation: a case study of glycosidic torsions in the canonical ribonucleosides.

    Science.gov (United States)

    Kato, Rodrigo B; Silva, Frederico T; Pappa, Gisele L; Belchior, Jadson C

    2015-01-28

    We report the use of genetic algorithms (GA) as a method to refine force field parameters in order to determine RNA energy. Quantum-mechanical (QM) calculations are carried out for the isolated canonical ribonucleosides (adenosine, guanosine, cytidine and uridine) that are taken as reference data. In this particular study, the dihedral and electrostatic energies are reparametrized in order to test the proposed approach, i.e., GA coupled with QM calculations. Overall, RMSE comparison with recent published results for ribonucleosides energies shows an improvement, on average, of 50%. Finally, the new reparametrized potential energy function is used to determine the spatial structure of RNA (PDB code ) that was not taken into account in the parametrization process. This structure was improved about 82% comparable with previously published results.

  20. Thermal-hydraulics/thermal-mechanics temporal coupling for unprotected loss of flow accidents simulations on a SFR

    Directory of Open Access Journals (Sweden)

    Patricot Cyril

    2016-01-01

    Full Text Available In the frame of ASTRID designing, unprotected loss of flow (ULOF accidents are considered. As the reactor is not scrammed, power evolution is driven by neutronic feedbacks, among which Doppler effect, linked to fuel temperature, is prominent. Fuel temperature is calculated using thermal properties of fuel pins (we will focus on heat transfer coefficient between fuel pellet and cladding, Hgap, and on fuel thermal conductivity, λfuel which vary with irradiation conditions (neutronic flux, mass flow and history for instance and during transient (mainly because of dilatation of materials with temperature. In this paper, we propose an analysis of the impact of spatial variation and temporal evolution of thermal properties of fuel pins on a CFV-like core [M.S. Chenaud et al., Status of the ASTRID core at the end of the pre-conceptual design phase 1, in Proceedings of ICAPP 2013, Jeju Island, Korea (2013] behavior during an ULOF accident. These effects are usually neglected under some a priori conservative assumptions. The vocation of our work is not to provide a best-estimate calculation of ULOF transient, but to discuss some of its physical aspects. To achieve this goal, we used TETAR, a thermal-hydraulics system code developed by our team to calculate ULOF transients, GERMINAL V1.5, a CEA code dedicated to SFR pin thermal-mechanics calculations and APOLLO3®, a neutronic code in development at CEA.

  1. Sea anemone toxin:a tool to study molecular mechanisms of nerve conduction and excitation-secretion coupling.

    Science.gov (United States)

    Romey, G; Abita, J P; Schweitz, H; Wunderer, G; Lazdunski

    1976-01-01

    The effects of polypeptide neurotoxin from Anemonia sulcata on nerve conduction in crayfish giant axons and on frog myelinated fibers have been analyzed. The main features of toxin action are the following: (i) the toxin acts at very low doses and its action is apparently irreversible. (ii) The toxin selectively affects the closing (inactivation) of the Na+ channel by slowing it down considerably; it does not alter the opening mechanism of the Na+ channel or the steady-state potassium conductance. (iii) The tetrodotoxin-receptor association is unaffected by previous treatment of the axonal membrane with the sea anemone toxin. (iv) Conversely, the sea anemone toxin can only associate with the membrane when the Na+ channel is open for Na+; it does not bind when the channel is previously blocked by tetrodotoxin. (v) Besides its effect on the action potential, the sea anemone toxin displays a veratridine-type depolarizing action at low Ca2+ concentration which can be suppressed by tetrodotoxin. The sea anemone toxin greatly stimulates the release of gamma-[3H]aminobutyric acid from neurotransmitter-loaded rat brain synaptosomes. The apparent dissociation constant of the neurotoxin-receptor complex in this system is 20 nM. The sea anemone toxin effect is antagonized by tetrodotoxin. Images PMID:1087023

  2. Coupled effects of the precipitation of secondary species on the mechanical behaviour and chemical degradation of concretes; Les effets couples de la precipitation d'especes secondaires sur le comportement mecanique et la degradation chimique des betons

    Energy Technology Data Exchange (ETDEWEB)

    Planel, D

    2002-06-01

    Sulfate attack of cement-based materials remains an important problem for the durability assessment of containers and disposal engineering barriers dedicated to the long-term storage of radioactive wastes since underground water which may reach these elements contains small quantities of sulfates (7-31 mmol/1). This work contributes to the study of sulfate-induced damage mechanisms, to their understanding and modelling. The experimental phases of this study aimed at the understanding of the different physico-chemical phenomena involved during an external sulfate attack at following their evolution and their impact on the transport and mechanical properties of the material. Leaching experiments in pure water and in a solution of sodium sulfate (with a sulfate content of 15 mmol/1), have been performed simultaneously on OPC paste (w/c 0,4)in order to allow a comparison of test results. The frequent analysis of the leachant has shown a consumption of sulfate ions by the matrix, proportional to the square rate of time. The use of X-Ray Diffraction on powders, obtained by scraping the calcium-depleted part of the samples, led a precise view of the cement paste mineralogy, during sulfate attack. The use of Scanning Electron Microscopy (SEM) and Energy Dispersive Spectrometer (EDS) confirmed the correctness of XRD profiles and brought important informations concerning cracking distribution and localisation. In addition, a visual monitoring of crack appearance and evolution completed the previous observations. Based on these experimental results, a simplified model accounting for the chemical degradation of cement paste in sulfated water has been proposed. A geochemical code, coupling the chemistry in solution with the reactive transport in porous media has been used for this purpose. The model accounts for the evolution of transport properties (diffusivity) associated with the calcium-depleting of the cement matrix and the precipitation of secondary phases (gypsum

  3. Coupled Hydro-Mechanical Simulations of CO2 Storage Supported by Pressure Management Demonstrate Synergy Benefits from Simultaneous Formation Fluid Extraction

    Directory of Open Access Journals (Sweden)

    Kempka Thomas

    2015-04-01

    Full Text Available We assessed the synergetic benefits of simultaneous formation fluid extraction during CO2 injection for reservoir pressure management by coupled hydro-mechanical simulations at the prospective Vedsted storage site located in northern Denmark. Effectiveness of reservoir pressure management was investigated by simulation of CO2 storage without any fluid extraction as well as with 66% and 100% equivalent volume formation fluid extraction from four wells positioned for geothermal heat recovery. Simulation results demonstrate that a total pressure reduction of up to about 1.1 MPa can be achieved at the injection well. Furthermore, the areal pressure perturbation in the storage reservoir can be significantly decreased compared to the simulation scenario without any formation fluid extraction. Following a stress regime analysis, two stress regimes were considered in the coupled hydro-mechanical simulations indicating that the maximum ground surface uplift is about 0.24 m in the absence of any reservoir pressure management. However, a ground uplift mitigation of up to 37.3% (from 0.24 m to 0.15 m can be achieved at the injection well by 100% equivalent volume formation fluid extraction. Well-based adaptation of fluid extraction rates can support achieving zero displacements at the proposed formation fluid extraction wells located close to urban infrastructure. Since shear and tensile failure do not occur under both stress regimes for all investigated scenarios, it is concluded that a safe operation of CO2 injection with simultaneous formation fluid extraction for geothermal heat recovery can be implemented at the Vedsted site.

  4. Modeling of Coupled Thermo-Hydro-Mechanical-Chemical Processes for Bentonite in a Clay-rock Repository for Heat-generating Nuclear Waste

    Science.gov (United States)

    Xu, H.; Rutqvist, J.; Zheng, L.; Birkholzer, J. T.

    2016-12-01

    Engineered Barrier Systems (EBS) that include a bentonite-based buffer are designed to isolate the high-level radioactive waste emplaced in tunnels in deep geological formations. The heat emanated from the waste can drive the moisture flow transport and induce strongly coupled Thermal (T), Hydrological (H), Mechanical (M) and Chemical (C) processes within the bentonite buffer and may also impact the evolution of the excavation disturbed zone and the sealing between the buffer and walls of an emplacement tunnel The flow and contaminant transport potential along the disturbed zone can be minimized by backfilling the tunnels with bentonite, if it provides enough swelling stress when hydrated by the host rock. The swelling capability of clay minerals within the bentonite is important for sealing gaps between bentonite block, and between the EBS and the surrounding host rock. However, a high temperature could result in chemical alteration of bentonite-based buffer and backfill materials through illitization, which may compromise the function of these EBS components by reducing their plasticity and capability to swell under wetting. Therefore, an adequate THMC coupling scheme is required to understand and to predict the changes of bentonite for identifying whether EBS bentonite can sustain higher temperatures. More comprehensive links between chemistry and mechanics, taking advantage of the framework provided by a dual-structure model, named Barcelona Expansive Model (BExM), was implemented in TOUGHREACT-FLAC3D and is used to simulate the response of EBS bentonite in in clay formation for a generic case. The current work is to evaluate the chemical changes in EBS bentonite and the effects on the bentonite swelling stress under high temperature. This work sheds light on the interaction between THMC processes, evaluates the potential deterioration of EBS bentonite and supports the decision making in the design of a nuclear waste repository in light of the maximum allowance

  5. Coupling of electrons to intermolecular phonons in molecular charge transfer dimers: A resonance Raman study

    Science.gov (United States)

    Pedron, D.; Speghini, A.; Mulloni, V.; Bozio, R.

    1995-08-01

    We report resonance Raman scattering (RRS) spectra and Raman excitation profiles (REP) of a system containing π dimers of identical molecular radical ions measured with laser excitation in resonance with the charge transfer (CT) transition. A Peierls-Hubbard (PH) Hamiltonian has been used to model the investigated system and to calculate its optical and RRS properties. Results are reported for two polyoxometallate salts of tetrathiafulvalene (TTF), namely (TTF)2(W6O19) and (TTF)2(Mo6O19) whose structures contain almost isolated (TTF+)2 dimers. The RRS spectra of (TTF)2(W6O19), measured in resonance with the CT absorption band centered at 832 nm, show three phonon modes located at 55, 90, and 116 cm-1 which are strongly resonance enhanced. These modes have been associated to the out-of-phase combinations of the translational motions of the two molecules composing the dimer. Such modes are effective in modulating the intradimer transfer integral, thus providing an efficient mechanism for coupling with the electronic system and for enhancement of the scattering intensity at resonance with the CT transition. The REP for the three strongly coupled modes of (TTF)2(W6O19) have been measured with laser excitation wavelengths ranging from 740 to 930 nm. Quantitative analysis of the REP data has been performed based on a perturbative solution of the PH model to second order in the electron-molecular-vibration (EMV) and electron-intermolecular-phonon (EIP) interactions. The CT absorption profile and the REP's have been calculated using a time correlator technique and the model parameters have been optimized in order to fit the experimental REP data. Infrared vibronic absorptions of (TTF)2(W6O19), originated by the EMV coupling, have been measured and independent information on the electronic parameters of the PH model have been derived. This has made the choice of the fitting parameters used for the REP calculations rather unambiguous and has allowed us to obtain, for the

  6. Mechanically exfoliated MoS2 sheet coupled with conductive polyaniline as a superior supercapacitor electrode material.

    Science.gov (United States)

    Ansari, Sajid Ali; Fouad, H; Ansari, S G; Sk, Md Palashuddin; Cho, Moo Hwan

    2017-10-15

    The development of electrically conductive metal sulfide-based polymer nanocomposites for energy storage materials has been a major focus by researchers to solve the energy crisis. In this study, a simple and facile method was used to construct a nanocomposite by combining a mechanically exfoliated MoS2 (M-MoS2) sheet with polyaniline (Pani) using a simple and scalable in-situ chemical oxidative polymerization method. The as-prepared nanocomposite (M-MoS2-Pani nanocomposite) was characterized further by usual basic spectroscopic techniques, such as X-ray powder diffraction, transmission electron microscopy, X-ray photoelectron spectroscopy, and Brunauer-Emmett-Teller surface area analysis. The electrochemical supercapacitive characteristics of the M-MoS2-Pani nanocomposite was tested in a three-electrode assembly by obtaining cyclic voltammetric (CV) curves and galvanostatic charge-discharge (GCD) measurements. The results were compared with those of a C-MoS2-Pani nanocomposite that had been synthesized using bulk MoS2. The M-MoS2-Pani nanocomposite synthesized using exfoliated MoS2 exhibited a higher specific capacitance of 510.12Fg(-1) at a current of 1Ag(-1) than the C-MoS2-Pani nanocomposite (225.15Fg(-1)), which was synthesized using bulk C-MoS2 delivered. The enhanced electrochemical supercapacitive performance was correlated to the synergistic effect and chemical interactions between the Pani and MoS2, which provide high electrical conductivity and a sufficient empty state for electrode/electrolyte contact. Copyright © 2017 Elsevier Inc. All rights reserved.

  7. Crust-mantle coupling mechanism in Cameroon, West Africa, revealed by 3D S-wave velocity and azimuthal anisotropy

    Science.gov (United States)

    Ojo, Adebayo Oluwaseun; Ni, Sidao; Chen, Haopeng; Xie, Jun

    2018-01-01

    To understand the depth variation of deformation beneath Cameroon, West Africa, we developed a new 3D model of S-wave isotropic velocity and azimuthal anisotropy from joint analysis of ambient seismic noise and earthquake surface wave dispersion. We found that the Cameroon Volcanic Line (CVL) is well delineated by slow phase velocities in contrast with the neighboring Congo Craton, in agreement with previous studies. Apart from the Congo Craton and the Oubanguides Belt, the uppermost mantle revealed a relatively slow velocity indicating a thinned or thermally altered lithosphere. The direction of fast axis in the upper crust is mostly NE-SW, but trending approximately N-S around Mt. Oku and the southern CVL. The observed crustal azimuthal anisotropy is attributed to alignment of cracks and crustal deformation related to magmatic activities. A widespread zone of weak-to-zero azimuthal anisotropy in the mid-lower crust shows evidence for vertical mantle flow or isotropic mid-lower crust. In the uppermost mantle, the fast axis direction changed from NE-SW to NW-SE around Mt. Oku and northern Cameroon. This suggests a layered mechanism of deformation and revealed that the mantle lithosphere has been deformed. NE-SW fast azimuths are observed beneath the Congo Craton and are consistent with the absolute motion of the African plate, suggesting a mantle origin for the observed azimuthal anisotropy. Our tomographically derived fast directions are consistent with the local SKS splitting results in some locations and depths, enabling us to constrain the origin of the observed splitting. The different feature of azimuthal anisotropy in the upper crust and the uppermost mantle implies decoupling between deformation of crust and mantle in Cameroon.

  8. Mechanisms controlling surface ozone over East Asia: a multiscale study coupling regional and global chemical transport models

    Science.gov (United States)

    Lin, M.; Holloway, T.; Oki, T.; Streets, D. G.; Richter, A.

    2008-12-01

    Mechanisms controlling surface ozone (O3) over East Asia are examined using the regional Community Multiscale Air Quality (CMAQ) model at two horizontal scales: 81 km and 27 km. Through sensitivity studies and comparison with recently available satellite data and surface measurements in China and Japan, we find that the O3 budget over East Asia shows complex interactions among photochemical production, regional transport, meteorological conditions, burning of agricultural residues, and global inflows. For example, wintertime surface O3 over northern domain is sensitive to boundary conditions derived from the MOZART (Model for Ozone and Related Tracers) global model, whereas summertime O3 budget is controlled by the competitive processes between photochemical production and monsoonal intrusion of low-O3 marine air masses from tropical Pacific. We find that simulated surface O3 for 2001 does not exhibit the same sharp drop in July and August concentrations that is observed at two mountaintop sites (Tai and Hua) for 2004 and Beijing for 1995-2005. CMAQ sensitivity tests with two widely used photochemical schemes demonstrate that over the industrial areas in East Asia north of 30° N, SAPRC99 produces higher values of mean summertime O3 than CBIV, amounting to a difference of 10 ppb. In addition, analysis of NCEP winds and geopotential heights suggests that southwesterly monsoonal intrusion in central east China is weakened in August 2001 as compared with the climatologically mean for 1980-2005. Further examination of the O3 diurnal cycle at nine Japanese sites shows that boundary layer evolution has an important effect on the vertical mixing of ground-level O3, and error in near surface meteorology might contribute to overprediction of nighttime O3 in urban and rural areas. In conclusion, the uncertainties in simulating cloud activities and convection mixing, Asian monsoon circulation, photochemical production, and nighttime cooling explain why CMAQ with 81 km

  9. Mechanics

    CERN Document Server

    Hartog, J P Den

    1961-01-01

    First published over 40 years ago, this work has achieved the status of a classic among introductory texts on mechanics. Den Hartog is known for his lively, discursive and often witty presentations of all the fundamental material of both statics and dynamics (and considerable more advanced material) in new, original ways that provide students with insights into mechanical relationships that other books do not always succeed in conveying. On the other hand, the work is so replete with engineering applications and actual design problems that it is as valuable as a reference to the practicing e

  10. Kinetic Study of Copper(II Simultaneous Extraction/Stripping from Aqueous Solutions by Bulk Liquid Membranes Using Coupled Transport Mechanisms

    Directory of Open Access Journals (Sweden)

    Loreto León

    2016-09-01

    Full Text Available Heavy metals removal/recovery from industrial wastewater has become a prime concern for both economic and environmental reasons. This paper describes a comparative kinetic study of the removal/recovery of copper(II from aqueous solutions by bulk liquid membrane using two types of coupled facilitated transport mechanisms and three carriers of different chemical nature: benzoylacetone, 8-hydroxyquinoline, and tri-n-octylamine. The results are analyzed by means of a kinetic model involving two consecutive irreversible first-order reactions (extraction and stripping. Rate constants and efficiencies of the extraction (k1, EE and the stripping (k2, SE reactions, and maximum fluxes through the membrane, were determined for the three carriers to compare their efficiency in the Cu(II removal/recovery process. Counter-facilitated transport mechanism using benzoylacetone as carrier and protons as counterions led to higher maximum flux and higher extraction and stripping efficiencies due to the higher values of both the extraction and the stripping rate constants. Acceptable linear relationships between EE and k1, and between SE and k2, were found.

  11. Understanding the Heteroatom Effect on the Ullmann Copper-Catalyzed Cross-Coupling of X-Arylation (X = NH, O, S Mechanism

    Directory of Open Access Journals (Sweden)

    Diego M. Andrada

    2017-12-01

    Full Text Available Density Functional Theory (DFT calculations have been carried out in order to unravel the governing reaction mechanism in copper-catalyzed cross-coupling Ullmann type reactions between iodobenzene (1, PhI and aniline (2-NH, PhNH2, phenol (2-O, PhOH and thiophenol (2-S, PhSH with phenanthroline (phen as the ancillary ligand. Four different pathways for the mechanism were considered namely Oxidative Addition–Reductive Elimination (OA-RE, σ-bond Metathesis (MET, Single Electron Transfer (SET, and Halogen Atom Transfer (HAT. Our results suggest that the OA-RE route, involving CuIII intermediates, is the energetically most favorable pathway for all the systems considered. Interestingly, the rate-determining step is the oxidative addition of the phenyl iodide to the metal center regardless of the nature of the heteroatom. The computed energy barriers in OA increase in the order O < S < NH. Using the Activation Strain Model (ASM of chemical reactivity, it was found that the strain energy associated with the bending of the copper(I complex controls the observed reactivity.

  12. Geoecohydrological mechanisms couple soil and leaf water dynamics and facilitate species coexistence in shallow soils of a tropical semiarid mixed forest.

    Science.gov (United States)

    Rodríguez-Robles, Ulises; Arredondo, J Tulio; Huber-Sannwald, Elisabeth; Vargas, Rodrigo

    2015-07-01

    Trees growing on shallow rocky soils must have exceptional adaptations when underlying weathered bedrock has no deep fractures for water storage. Under semiarid conditions, hydrology of shallow soils is expected to decouple from plant hydrology, as soils dry out as a result of rapid evaporation and competition for water increases between coexisting tree species. Gas exchange and plant-water relations were monitored for 15 months for Pinus cembroides and Quercus potosina tree species in a tropical semiarid forest growing on c. 20-cm-deep soils over impermeable volcanic bedrock. Soil and leaf water potential maintained a relatively constant offset throughout the year in spite of high intra-annual fluctuations reaching up to 5 MPa. Thus, hydrology of shallow soils did not decouple from hydrology of trees even in the driest period. A combination of redistribution mechanisms of water stored in weathered bedrock and hypodermic flow accessible to oak provided the source of water supply to shallow soils, where most of the actively growing roots occurred. This study demonstrates a unique geoecohydrological mechanism that maintains a tightly coupled hydrology between shallow rocky soils and trees, as well as species coexistence in this mixed forest, where oak facilitates water access to pine. © 2015 The Authors. New Phytologist © 2015 New Phytologist Trust.

  13. Mechanical coupling between two innovative theories on erosion, transportation and phase-separation: Solving some long-standing problems in mass flows

    Science.gov (United States)

    Pudasaini, Shiva P.; Fischer, Jan-Thomas; Mergili, Martin

    2017-04-01

    Debris flows are gravity driven mixture flows of soil, sand, rock and water. The solid particles and viscous fluid governs the rheological properties, and their coupling significantly influences the dynamics. For example, debris flows can dramatically increase their volume and destructive potential, and become exceptionally mobile by entraining bed material. The mixture composition can evolve to strikingly change the spatial distribution of particles and fluid, and thus frictional and viscous resistance. So, erosion-deposition and phase-separation between solid and fluid, which strongly depend on material composition, play a critical role in debris flow dynamics. Proper understanding of these complex physical processes is very important in accurate description of impact forces, inundation areas, landscape evolution and developing reliable mitigation plans. Predicting the underlying processes of erosion, phase-separation and deposition in debris flow are long-standing challenges. However, due to lack of data and suitable models, there exists no runout prediction method that includes observed processes of erosion of dry and saturated beds, entrainment and diffusion of eroded material, grain sorting, phase-separation, levee/lobe formation and evolution of deposition patterns. Based on innovative mechanical models for erosion-deposition (Pudasaini and Fischer, 2016a) and phase-separation (Pudasaini and Fischer, 2016b) that explicitly consider changes in local flow compositions, and their basic/potential validations, we present a novel, unified, efficient and fully coupled solution method to these true multi-phase, three-dimensional mass flow problems. As debris flows are better described by a three-phase mixture that include viscous fluid, and fine and coarse grains as compared to often used single-phase models, we propose model extensions that consists of three-phases including yield strength. Thus, we present an advanced mass flow simulation model aiming to

  14. Role of solvent dynamics in ultrafast photoinduced proton-coupled electron transfer reactions in solution.

    Science.gov (United States)

    Hazra, Anirban; Soudackov, Alexander V; Hammes-Schiffer, Sharon

    2010-09-30

    A theoretical formulation for modeling photoinduced nonequilibrium proton-coupled electron transfer (PCET) reactions in solution is presented. In this formulation, the PCET system is described by donor and acceptor electron-proton vibronic free energy surfaces that depend on a single collective solvent coordinate. Dielectric continuum theory is used to obtain a generalized Langevin equation of motion for this collective solvent coordinate. The terms in this equation depend on the solvent properties, such as the dielectric constants, relaxation time, and molecular moment of inertia, as well as the solute properties characterizing the vibronic surfaces. The ultrafast dynamics following photoexcitation is simulated using a surface hopping method in conjunction with the Langevin equation of motion. This methodology is used to examine a series of model photoinduced PCET systems, where the initial nonequilibrium state is prepared by vertical photoexcitation from the ground electronic state to the donor electronic state. Analysis of the dynamical trajectories provides insight into t