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Sample records for studying excited structure

  1. Study of excited nucleons and their structure

    SciTech Connect

    Burkert, Volker D.

    2014-01-01

    Recent advances in the study of excited nucleons are discussed. Much of the progress has been achieved due to the availability of high precision meson production data in the photoproduction and electroproduction sectors, the development of multi-channel partial wave analysis techniques, and advances in Lattice QCD with predictions of the full excitation spectrum.

  2. X-ray scattering study of pyrochlore iridates: Crystal structure, electronic, and magnetic excitations

    DOE PAGES

    Clancy, J. P.; Gretarsson, H.; Lee, E. K. H.; ...

    2016-07-06

    We have investigated the structural, electronic, and magnetic properties of the pyrochlore iridates Eu2Ir2O7 and Pr2Ir2O7 using a combination of resonant elastic x-ray scattering, x-ray powder diffraction, and resonant inelastic x-ray scattering (RIXS). The structural parameters of Eu2Ir2O7 have been examined as a function of temperature and applied pressure, with a particular emphasis on regions of the phase diagram where electronic and magnetic phase transitions have been reported. We find no evidence of crystal symmetry change over the range of temperatures (~6 to 300 K) and pressures (~0.1 to 17 GPa) studied. We have also investigated the electronic and magneticmore » excitations in single-crystal samples of Eu2Ir2O7 and Pr2Ir2O7 using high-resolution Ir L-3-edge RIXS. In spite of very different ground state properties, we find that these materials exhibit qualitatively similar excitation spectra, with crystal field excitations at ~3-5 eV, spin-orbit excitations at ~ 0.5-1 eV, and broad low-lying excitations below ~0.15 eV. In single-crystal samples of "Eu-rich" Eu2Ir2O7 (found to possess an actual stoichiometry of Eu2.18Ir1.82O7.06) we observe highly damped magnetic excitations at ~45 meV, which display significant momentum dependence. Here, we compare these results with recent dynamical structure factor calculations« less

  3. X-ray scattering study of pyrochlore iridates: Crystal structure, electronic, and magnetic excitations

    SciTech Connect

    Clancy, J. P.; Gretarsson, H.; Lee, E. K. H.; Tian, Di; Kim, J.; Upton, M. H.; Casa, D.; Gog, T.; Islam, Z.; Jeon, Byung -Gu; Kim, Kee Hoon; Desgreniers, S.; Kim, Yong Baek; Julian, S. J.; Kim, Young -June

    2016-07-06

    We have investigated the structural, electronic, and magnetic properties of the pyrochlore iridates Eu2Ir2O7 and Pr2Ir2O7 using a combination of resonant elastic x-ray scattering, x-ray powder diffraction, and resonant inelastic x-ray scattering (RIXS). The structural parameters of Eu2Ir2O7 have been examined as a function of temperature and applied pressure, with a particular emphasis on regions of the phase diagram where electronic and magnetic phase transitions have been reported. We find no evidence of crystal symmetry change over the range of temperatures (~6 to 300 K) and pressures (~0.1 to 17 GPa) studied. We have also investigated the electronic and magnetic excitations in single-crystal samples of Eu2Ir2O7 and Pr2Ir2O7 using high-resolution Ir L-3-edge RIXS. In spite of very different ground state properties, we find that these materials exhibit qualitatively similar excitation spectra, with crystal field excitations at ~3-5 eV, spin-orbit excitations at ~ 0.5-1 eV, and broad low-lying excitations below ~0.15 eV. In single-crystal samples of "Eu-rich" Eu2Ir2O7 (found to possess an actual stoichiometry of Eu2.18Ir1.82O7.06) we observe highly damped magnetic excitations at ~45 meV, which display significant momentum dependence. Here, we compare these results with recent dynamical structure factor calculations

  4. Excitation Methods for Bridge Structures

    SciTech Connect

    Farrar, C.R.; Duffy, T.A.; Cornwell, P.J.; Doebling, S.W.

    1999-02-08

    This paper summarizes the various methods that have been used to excited bridge structures during dynamic testing. The excitation methods fall into the general categories of ambient excitation methods and measured-input excitation methods. During ambient excitation the input to the bridge is not directly measured. In contrast, as the category label implies, measured-input excitations are usually applied at a single location where the force input to the structure can be monitored. Issues associated with using these various types of measurements are discussed along with a general description of the various excitation methods.

  5. Ab initio, DFT, and spectroscopic studies of excited-state structure and dynamics of 9-ethylfluorene

    NASA Astrophysics Data System (ADS)

    Boo, Bong Hyun; Lee, Jae Kwang; Lim, Edward C.

    2008-12-01

    Fluorescence excitation and resonant two-photon ionization spectra were measured for 9-ethylfluorene ( EFR) molecule cooled in pulsed supersonic expansion of He in the range of 286.5 ˜ 300 nm. The structures and energies of the global and local minima and the transition states separating them are evaluated with the B3LYP/6-31G(d) and MP2/cc-pVTZ methods. It is found that the vertical excitation energies of fluorene and the EFR conformers can be reliably predicted by the time-dependent DFT method within 8.72%. The vibrational bands above the electronic origin are assigned on the basis of the RCIS/6-31G(d) calculation. Ethyl (or ethene) elimination from the excited neutral and/or ionic molecule is presumed to occur as an activation process along the adiabatic potential energy surface.

  6. First-principle studies of electronic structure and magnetic excitations in FeSe monolayer

    NASA Astrophysics Data System (ADS)

    Bazhirov, Timur; Cohen, Marvin L.

    2013-03-01

    Recent experimental advances made it possible to study single-layered superconducting systems of iron-based compounds. The results show evidence of significant enhancement of superconducting properties compared to the bulk case. We use first-principle pseudopotential density functional theory techniques and the local spin-density approximation to study the electronic properties of an FeSe monolayer in different spin configurations. The results show that the experimental shape of the Fermi surface is best described by a checkerboard antiferromagnetic (AFM) spin arrangement. To explore the underlying pairing mechanism, we study the evolution of the non-magnetic to the AFM-ordered structures under constrained magnetization, and we estimate the electronic coupling to magnetic excitations involving transfer and increase of iron magnetic moments and compare it to the electron-phonon coupling. Finally, we simulate the substrate-induced interaction by using uniform charge doping and show that the latter can lead to an increase in the density of states at the Fermi level and possibly produce higher superconducting transition temperatures. This work was supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at Lawrence Berkeley National Laboratory's NERSC facility

  7. Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study

    NASA Astrophysics Data System (ADS)

    Cao, Jun; Xie, Zhi-Zhong; Yu, Xiaodong

    2016-08-01

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S2 state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the Osbnd C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2sbnd 5 bond formation. The azirine and bicyclic intermediates in the S0 state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T1 state have been proposed for these phototranspositions.

  8. Reducing crosstalk in array structures by controlling the excitation voltage of individual elements: a feasibility study.

    PubMed

    Bybi, A; Grondel, S; Assaad, J; Hladky-Hennion, A-C; Granger, C; Rguiti, M

    2013-08-01

    This paper describes a procedure to minimize crosstalk between the individual elements of a piezoelectric transducer array. A two-dimensional finite elements model was developed and the excitation voltages predicted by the model were applied to the array prototypes made of PZT 27 ceramic. Symmetric and asymmetric linear phased arrays operating at approximately 450 kHz were tested in the feasibility study. The studies were carried out at low frequency to facilitate the fabrication of the transducer arrays and to check the feasibility in this case. The novelty of our approach is to offer active cancellation of crosstalk in transducer arrays generating continuous waves, even in the presence of fabrication defects. The experimental results showed the validity of the approach and demonstrated that crosstalk can be reduced by about 6-10 dB. In ultrasonic imaging systems, this method could be introduced by using a multichannel generator providing electrical signals containing both phased signals required to focalize and deflect the acoustic beam associated with the correction signals.

  9. Excited-State Structure of Oligothiophene Dendrimers: Computational and Experimental Study

    DTIC Science & Technology

    2010-01-01

    supramolecular calculations of the systems with strong covalent bonding and high geometrical disorder. Approximations to the excitation energies are often done...Badaeva et al. (73) Kobko, N.; Masunov, A.; Tretiak, S. Chem. Phys. Lett. 2004, 392, 444–451. (74) Bartholomew , G. P.; Rumi, M.; Pond, S. J. K.; Perry, J

  10. Neutron Scattering Studies of Structural and Magnetic Excitations in Lamellar Copper Oxides — a Review

    NASA Astrophysics Data System (ADS)

    Birgeneau, Robert J.; Shirane, Gen

    The following sections are included: * INTRODUCTION * La2-xSrxCuO4 STRUCTURE AND LATTICE DYNAMICS * MAGNETIC ORDERING IN La2CuO4 * Stoichiometric Material * Lightly Doped La2CuO4 * 2D STATIC AND DYNAMIC SPIN CORRELATIONS IN La2CuO4 * SPIN CORRELATIONS IN INSULATING, METALLIC AND SUPERCONDUCTING La2-xSrxCuO4 * NEUTRON SCATTERING STUDIES OF La2NiO4 and La2CoO4 * ANTIFERROMAGNETISM IN YBa2Cu3O6+x * CONCLUSIONS * ACKNOWLEDGEMENTS * References

  11. X-ray absorption fine structure and X-ray excited optical luminescence studies of II-VI semiconducting nanostructures

    NASA Astrophysics Data System (ADS)

    Murphy, Michael Wayne

    2010-06-01

    Various II-VI semiconducting nanomaterials such as ZnO-ZnS nanoribbons (NRs), CdSxSe1-x nanostructures, ZnS:Mn NRs, ZnS:Mn,Eu nanoprsims (NPs), ZnO:Mn nanopowders, and ZnO:Co nanopowders were synthesized for study. These materials were characterized by techniques such as scanning electron microscopy, transmission electron microscopy, element dispersive X-ray spectroscopy, selected area electron diffraction, and X-ray diffraction. The electronic and optical properties of these nanomaterials were studied by X-ray absorption fine structure (XAFS) spectroscopy and X-ray excited optical luminescence (XEOL) techniques, using tuneable soft X-rays from a synchrotron light source. The complementary nature ofthe XAFS and XEOL techniques give site, element and chemical specific measurements which allow a better understanding of the interplay and role of each element in the system. Chemical vapour deposition (CVD) of ZnS powder in a limited oxygen environment resulted in side-by-side biaxial ZnO-ZnS NR heterostructures. The resulting NRs contained distinct wurtzite ZnS and wurtzite ZnO components with widths of 10--100 nm and 20 --500 nm, respectively and a uniform interface region of 5-15 nm. XAFS and XEOL measurements revealed the luminescence of ZnO-ZnS NRs is from the ZnO component. The luminescence of CdSxSe1-x nanostructures is shown to be dependent on the S to Se ratio, with the band-gap emission being tunable between that of pure CdS and CdSe. Excitation of the CdSxSe 1-x nanostructures by X-ray in XEOL has revealed new de-excitation channels which show a defect emission band not seen by laser excitation. CVD of Mn2+ doped ZnS results in nanostructures with luminescence dominated by the yellow Mn2+ emission due to energy transfer from the ZnS host to the Mn dopant sites. The addition of EuCl3 to the reactants in the CVD process results in a change in morphology from NR to NP. Zn1-xMnxO and Zn1-xCOxO nanopowders were prepared by sol-gel methods at dopant concentrations

  12. Hetero-ring-expansion design for purine analogs: A theoretical study on the structural, electronic, and excited-state properties

    NASA Astrophysics Data System (ADS)

    Zhang, Laibin; Zhou, Liuzhu; Tian, Jianxiang; Li, Xiaoming

    2014-03-01

    A series of hetero-ring-expanded purine analogs are designed and their structural, electronic and excited-state properties are investigated by DFT calculations. The results indicate that the designed analogs can form stable base pairs with natural counterparts. Compared with natural ones, these size-expanded analogs and corresponding base pairs have smaller ionization potentials and HOMO-LUMO gaps. Furthermore, the A-analogs have ionization potentials even lower than natural G. Finally, the electronic absorption spectra are calculated and the nature of the low-lying excited states is discussed. These observations imply their promising applications as molecular wires and new DNA motifs.

  13. Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: Resonance Raman and complete active space self-consistent field calculation study

    SciTech Connect

    Ouyang, Bing Xue, Jia-Dan Zheng, Xuming E-mail: zxm@zstu.edu.cn; Fang, Wei-Hai E-mail: fangwh@dnu.edu.cn

    2014-05-21

    The excited state structural dynamics of phenyl isothiocyanate (PITC) after excitation to the light absorbing S{sub 2}(A′), S{sub 6}(A′), and S{sub 7}(A′) excited states were studied by using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The UV absorption bands of PITC were assigned. The vibrational assignments were done on the basis of the Fourier transform (FT)-Raman and FT-infrared measurements, the density-functional theory computations, and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohexane, acetonitrile, and methanol solvents were, respectively, obtained at 299.1, 282.4, 266.0, 252.7, 228.7, 217.8, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PITC. The results indicated that the structural dynamics in the S{sub 2}(A′), S{sub 6}(A′), and S{sub 7}(A′) excited states were very different. The conical intersection point CI(S{sub 2}/S{sub 1}) were predicted to play important role in the low-lying excited state decay dynamics. Two major decay channels were predicted for PITC upon excitation to the S{sub 2}(A′) state: the radiative S{sub 2,min} → S{sub 0} transition and the nonradiative S{sub 2} → S{sub 1} internal conversion via CI(S{sub 2}/S{sub 1}). The differences in the decay dynamics between methyl isothiocyanate and PITC in the first light absorbing excited state were discussed. The role of the intersystem crossing point ISC(S{sub 1}/T{sub 1}) in the excited state decay dynamics of PITC is evaluated.

  14. Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: resonance Raman and complete active space self-consistent field calculation study.

    PubMed

    Ouyang, Bing; Xue, Jia-Dan; Zheng, Xuming; Fang, Wei-Hai

    2014-05-21

    The excited state structural dynamics of phenyl isothiocyanate (PITC) after excitation to the light absorbing S2(A'), S6(A'), and S7(A') excited states were studied by using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The UV absorption bands of PITC were assigned. The vibrational assignments were done on the basis of the Fourier transform (FT)-Raman and FT-infrared measurements, the density-functional theory computations, and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohexane, acetonitrile, and methanol solvents were, respectively, obtained at 299.1, 282.4, 266.0, 252.7, 228.7, 217.8, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PITC. The results indicated that the structural dynamics in the S2(A'), S6(A'), and S7(A') excited states were very different. The conical intersection point CI(S2/S1) were predicted to play important role in the low-lying excited state decay dynamics. Two major decay channels were predicted for PITC upon excitation to the S2(A') state: the radiative S(2,min) → S0 transition and the nonradiative S2 → S1 internal conversion via CI(S2/S1). The differences in the decay dynamics between methyl isothiocyanate and PITC in the first light absorbing excited state were discussed. The role of the intersystem crossing point ISC(S1/T1) in the excited state decay dynamics of PITC is evaluated.

  15. Excited state structures and decay dynamics of 1,3-dimethyluracils in solutions: resonance Raman and quantum mechanical calculation study.

    PubMed

    Li, Ming-Juan; Liu, Ming-Xia; Zhao, Yan-Ying; Pei, Ke-Mei; Wang, Hui-Gang; Zheng, Xuming; Fang, Wei Hai

    2013-10-03

    The resonance Raman spectroscopic study of the excited state structural dynamics of 1,3-dimethyluracil (DMU), 5-bromo-1,3-dimethyluracil (5BrDMU), uracil, and thymine in water and acetonitrile were reported. Density functional theory calculations were carried out to help elucidate the ultraviolet electronic transitions associated with the A-, and B-band absorptions and the vibrational assignments of the resonance Raman spectra. The effect of the methylation at N1, N3 and C5 sites of pyrimidine ring on the structural dynamics of uracils in different solvents were explored on the basis of the resonance Raman intensity patterns. The relative resonance Raman intensities of DMU and 5BrDMU are computed at the B3LYP-TD level. Huge discrepancies between the experimental resonance Raman intensities and the B3LYP-TD predicted ones were observed. The underlying mechanism was briefly discussed. The decay channel through the S1((1)nπ*)/S2((1)ππ*) conical intersection and the S1((1)nπ*)/T1((3)ππ*) intersystem crossing were revealed by using the CASSCF(8,7)/6-31G(d) level of theory calculations.

  16. Excitation of a slow wave structure

    SciTech Connect

    Zhang Peng; Lau, Y. Y.; Hoff, Brad; French, D. M.; Luginsland, J. W.

    2012-12-15

    The Green's function on a slow wave structure is constructed. The Green's function includes all radial modes, and for each radial mode, all space harmonics. We compare the analytic solution of the frequency response on the slow wave structure with that obtained from a particle-in-cell code. Favorable comparison is obtained when the first few lower order modes are resonantly excited. This gives some confidence in the prediction of converting a pulse train into radiation using a slow wave structure.

  17. Theory of elementary excitations in quasiperiodic structures

    NASA Astrophysics Data System (ADS)

    Albuquerque, E. L.; Cottam, M. G.

    2003-03-01

    The aim of this work is to present a comprehensive and up-to-date review of the main physical properties (such as energy profiles, localization, scale laws, multifractal analysis, transmission spectra, transmission fingerprints, electronic structures, magnetization curves and thermodynamic properties) of the elementary excitations that can propagate in multilayered structures with constituents arranged in a quasiperiodic fashion. These excitations include plasmon-polaritons, spin waves, light waves and electrons, among others. A complex fractal or multifractal profile of the energy spectra is the common feature among these excitations. The quasiperiodic property is formed by the incommensurate arrangement of periodic unit cells and can be of the type referred to as deterministic (or controlled) disorder. The resulting excitations are characterized by the nature of their Fourier spectrum, which can be dense pure point (as for the Fibonacci sequence) or singular continuous (as for the Thue-Morse and double-period sequences). These sequences are described in terms of a series of generations that obey particular recursion relations, and they can be considered as intermediate systems between a periodic crystal and the random amorphous solids, thus defining a novel description of disorder. A discussion is also included of some spectroscopic techniques used to probe the excitations, emphasizing Raman and Brillouin light scattering.

  18. Study of Various Slanted Air-Gap Structures of Interior Permanent Magnet Synchronous Motor with Brushless Field Excitation

    SciTech Connect

    Tolbert, Leon M; Lee, Seong T

    2010-01-01

    This paper shows how to maximize the effect of the slanted air-gap structure of an interior permanent magnet synchronous motor with brushless field excitation (BFE) for application in a hybrid electric vehicle. The BFE structure offers high torque density at low speed and weakened flux at high speed. The unique slanted air-gap is intended to increase the output torque of the machine as well as to maximize the ratio of the back-emf of a machine that is controllable by BFE. This irregularly shaped air-gap makes a flux barrier along the d-axis flux path and decreases the d-axis inductance; as a result, the reluctance torque of the machine is much higher than a uniform air-gap machine, and so is the output torque. Also, the machine achieves a higher ratio of the magnitude of controllable back-emf. The determination of the slanted shape was performed by using magnetic equivalent circuit analysis and finite element analysis (FEA).

  19. Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies

    DOE PAGES

    Kowalski, Karol; Valiev, Marat

    2007-01-01

    High-level ab-initio equation-of-motion coupled-cluster methods with singles, doubles, and noniterative triples are used, in conjunction with the combined quantum mechanical molecular mechanics approach, to investigate the structure of low-lying excited states of the guanine base in DNA and solvated environments. Our results indicate that while the excitation energy of the first excited state is barely changed compared to its gas-phase counterpart, the excitation energy of the second excited state is blue-shifted by 0.24 eV.

  20. Excitation of guided waves in layered structures with negative refraction.

    PubMed

    Shadrivov, Ilya; Ziolkowski, Richard; Zharov, Alexander; Kivshar, Yuri

    2005-01-24

    We study the electromagnetic beam reflection from layered structures that include the so-called double-negative metamaterials, also called left-handed metamaterials. We predict that such structures can demonstrate a giant lateral Goos-Hänchen shift of the scattered beam accompanied by a splitting of the reflected and transmitted beams due to the resonant excitation of surface waves at the interfaces between the conventional and double-negative materials as well as due to the excitation of leaky modes in the layered structures. The beam shift can be either positive or negative, depending on the type of the guided waves excited by the incoming beam. We also perform finite-difference time-domain simulations and confirm the major effects predicted analytically.

  1. Spectroscopic and Raman excitation profile studies of 3-benzoylpyridine

    NASA Astrophysics Data System (ADS)

    Sett, Pinaky; Datta, Shirsendu; Chowdhury, Joydeep; Ghosh, Manash; Mallick, Prabal Kumar

    2017-03-01

    In the present work IR, UV absorption and Raman spectra including Raman excitation profiles and structure of 3-benzoyl pyridine have been investigated. Detailed studies on the vibrational and electronic properties of the molecule have been carried out. All these studies are aided with valuable quantum chemical calculations. The structural changes encountered on excitation to the low lying excited states have been investigated. Theoretical profiles determined by the sum-over-states method based on pertinent Franck-Condon and Herzberg-Teller terms have satisfactorily simulated the experimentally measured relative Raman intensities and these are also in compliance with the structural changes and potential energy distributions.

  2. Studies of Highly Excited Atoms.

    DTIC Science & Technology

    1986-04-02

    collisions with photoions produced by the absorption of two blue laser photons or to an effect varying as the square of the number of excited atoms. Since...Physique Atomique , F-91191. (4). Our calculations indicate values of a = 3x 108 Gif-sur-Yvette. France. ., (d Permanent address: Fakultat fur Physik...collisions with points of particular importance for this experi- photoions produced by the absorption of two blue- -- ment. First, the atomic beam is

  3. Structural characterization, thermoluminescence studies and kinetic parameters of SrSO4:Eu nanophosphors under X-ray and gamma excitations

    NASA Astrophysics Data System (ADS)

    Jayasudha, S.; Madhukumar, K.; Nair, C. M. K.; Nair, Resmi G.; Anandakumar, V. M.; Elias, Thayal Singh

    2016-02-01

    Nanostructured SrSO4:Eu phosphors with high thermoluminescence (TL) emission temperatures have been synthesized through a controlled chemical precipitation method. Structural analysis and TL studies under both γ-ray and X-ray excitations were done. The phosphors were characterized using Powder X-ray diffraction, X-ray photoelectron spectroscopy, SEM, TEM, thermogravimetry, UV-VIS and photoluminescence studies. The average crystallite size estimated using PXRD data is found to be around 40 nm. XPS and PL studies reveal that Eu2 + ions are the luminescence emission centres in the phosphor. The phosphor is found to be highly TL sensitive to both γ-rays and X-rays with very high emission temperature which is not reported so far. The emission behaviour is suitable for environmental radiation dosimetry applications. The TL glow curve shows well-defined isolated high temperature emission peak at 312 °C under 2 Gy γ-excitation and 284 °C for low energy diagnostic X-ray irradiation and 271 °C for high energy therapeutic X-rays. Chen's peak shape method is applied to obtain the kinetic parameters behind the TL emission. The TL mechanism is found to follow second order kinetics, suggesting the probability of re-trapping of charge carriers.

  4. Structural characterization, thermoluminescence studies and kinetic parameters of SrSO4:Eu nanophosphors under X-ray and gamma excitations.

    PubMed

    Jayasudha, S; Madhukumar, K; Nair, C M K; Nair, Resmi G; Anandakumar, V M; Elias, Thayal Singh

    2016-02-15

    Nanostructured SrSO4:Eu phosphors with high thermoluminescence (TL) emission temperatures have been synthesized through a controlled chemical precipitation method. Structural analysis and TL studies under both γ-ray and X-ray excitations were done. The phosphors were characterized using Powder X-ray diffraction, X-ray photoelectron spectroscopy, SEM, TEM, thermogravimetry, UV-VIS and photoluminescence studies. The average crystallite size estimated using PXRD data is found to be around 40nm. XPS and PL studies reveal that Eu(2+) ions are the luminescence emission centres in the phosphor. The phosphor is found to be highly TL sensitive to both γ-rays and X-rays with very high emission temperature which is not reported so far. The emission behaviour is suitable for environmental radiation dosimetry applications. The TL glow curve shows well-defined isolated high temperature emission peak at 312°C under 2Gy γ-excitation and 284°C for low energy diagnostic X-ray irradiation and 271°C for high energy therapeutic X-rays. Chen's peak shape method is applied to obtain the kinetic parameters behind the TL emission. The TL mechanism is found to follow second order kinetics, suggesting the probability of re-trapping of charge carriers.

  5. Structure, Excitation, and Evolution of Shocks: A Multi- Wavelength Study of Herbig-Haro 1/2

    NASA Astrophysics Data System (ADS)

    Reipurth, Bo

    2013-10-01

    More than 1000 Herbig-Haro {HH} objects are known today. Among these, HH 1 and HH 2 are taking a special place because they remain the brightest known HH objects in the sky. As such, they have been studied at all wavelengths, from X-rays to the radio continuum, and with all observing techniques. Adding to this their fine bipolar morphology displaying two major bow shocks and a finely collimated jet, it is no surprise that HH 1 and 2 constitute the reference frame against which data on all other HH objects are compared. We propose to observe HH 1/2 with the following narrowband filters {in order of wavelength} offered by WFC3: [Ne IV] 2425, Mg II 2795+2802, [O II] 3726+28, H-beta 4861, [O III] 5007, [O I] 6300, H-alpha 6563, [S II] 6717, and [S II] 6731. These lines probe different shock velocities and physical parameters, hence the analysis of the resulting images allow us to explore a number of scientific questions related to the physical conditions in the shocks, their structure and their kinematics. We have at our disposal the sophisticated adaptive grid code "yguazu'' in which the gasdynamic equations are integrated together with a many-species ionization network. This allows us to compute both 2D and full 3D models of HH flows from which we can directly obtain predictions of emission maps in all of the above transitions, aiding the interpretation of the line ratio maps. The resulting study will provide a major step forward in our understanding of the shock physics of outflows from young stars.Note: We have received permission to change the three quad filters {[Ne IV] 2425, [S II] 6717, [S II] 6731} and instead add 1 orbit to MgII and 1 orbit to [OII] to improve S/N.

  6. The electronic structure of VO in its ground and electronically excited states: A combined matrix isolation and quantum chemical (MRCI) study

    SciTech Connect

    Hübner, Olaf; Hornung, Julius; Himmel, Hans-Jörg

    2015-07-14

    The electronic ground and excited states of the vanadium monoxide (VO) molecule were studied in detail. Electronic absorption spectra for the molecule isolated in Ne matrices complement the previous gas-phase spectra. A thorough quantum chemical (multi-reference configuration interaction) study essentially confirms the assignment and characterization of the electronic excitations observed for VO in the gas-phase and in Ne matrices and allows the clarification of open issues. It provides a complete overview over the electronically excited states up to about 3 eV of this archetypical compound.

  7. Excited states of a significantly ruffled porphyrin: computational study on structure-induced rapid decay mechanism via intersystem crossing.

    PubMed

    Bai, Fu-Quan; Nakatani, Naoki; Nakayama, Akira; Hasegawa, Jun-ya

    2014-06-12

    The compound meso-tetra-tert-butylporphyrin (H2T(t-Bu)P) is a significantly ruffled porphyrin and known as a good quencher. Compared with planar porphyrins, H2T(t-Bu)P showed bathochromic shift and rapid radiationless decay of the (1)(π, π*) excited state. Density functional theory, approximated coupled-cluster theory, and complete active space self-consistent field method level calculations were performed for the potential energy surface (PES) of the low-lying singlet and triplet states of H2T(t-Bu)P. The origin of the bathochromic shift in the absorption and fluorescence spectra was attributed to both steric distortions of the ring and electronic effects of the substituents. The nonradiative deactivation process of H2T(t-Bu)P via intersystem crossing (ISC) is proposed as (S1 → T2 → T1 → S0). Along a nonplanar distortion angle, the PESs of the S1 and T2 states are very close to each other, which suggests that many channels exist for ISC. For the T1 → S0 transition, minimum energy ISC points were located, and spin-orbit coupling (SOC) was evaluated. The present results indicate that the ISC can also occur at the T1/S0 intersection, in addition to the vibrational SOC promoted by specific normal modes.

  8. Elementary Excitations and Dynamic Structure of Quantum Fluids

    NASA Astrophysics Data System (ADS)

    Saarela, M.

    The equations of motion method for studying excitations and dynamic structure of quantum fluids is reviewed in this series of lectures. The method is based on the least action principle where one minimizes the action integral of the dynamic system. As a result one gets the continuity equations, which connect the density fluctuations and currents to an external driving force. The external force is assumed to infinitesimal and the response of the system to that is linear. The real poles of the linear response function determine the elementary excitation modes and the imaginary part of the self energy defines the continuum limit and gives the finite lifetime of the decaying modes. Our dynamic wave function contains time-dependent one- and two-particle correlation functions, which includes couplings between three modes. Thus one mode can split into two modes if energy and momentum are conserved. We begin with the Feenberg's β-derivative formulation of the optimized ground state and then derive general equations of motion for the dynamic system from the least action principle. We show how the simplest one-body approximation leads to the Feynman theory of excitations. By including the fluctuating two-body correlation function within the uniform limit one recovers the correlated basic function approximation. The fully consistent theory gives a good account of the elementary excitations and we show results on current patterns in the maxon-roton regions and on the precursor of the liquid-solid phase transition. Finally we apply the method to the excitations of the impurity and derive the hydrodynamic effective mass of the 3He impurity in 4He and the 3He dynamic structure function.

  9. Modal parameter extraction from large operating structures using ambient excitation

    SciTech Connect

    James, G.H. III; Carne, T.G.; Mayes, R.L.

    1995-12-31

    A technique called the Natural Excitation Technique or has been developed to response extract response parameters from large operational structure when subjected to random and unmeasured forces such as wind, road noise, aerodynamics, or waves. Six applications of NExT to ambient excitation testing and NExT analysis are surveyed in this paper with a minimum of technical detail. In the first application, NExT was applied to a controlled-yaw Horizontal-Axis Wind Turbine (HAWT). By controlling the yaw degree of freedom an important class of rotating coordinate system effects are reduced. A new shape extraction procedure was applied to this data set with good results. The second application was to a free-yaw HAWT. The complexity of the response has prompted further analytical studies and the development of a specialized visualization package. The third application of NExT was to a parked three-bladed Vertical-Axis Wind Turbine (VAWT) in which traditional modal testing could not excite all modes of interest. The shape extraction process used cross-correlation functions directly in a time-domain shape-fitting routine. The fourth application was to ground transportation systems. Ongoing work to improve driver and passenger comfort in tractor-trailer vehicles and to refine automobile body and tire models will use NExT. NExT has been used to process ambient vibration data for Finite Element Model correlation and is being used to study Structural Health Monitoring with ambient excitation. Shape fitting was performed using amplitude and phase information taken directly from the cross-spectra. The final application is to an offshore structure. This work is on-going, however initial studies have found a high-modal density, high noise content, and sparse data set.

  10. Structure Determination and Excited State Proton Transfer Reaction of 1-NAPHTHOL-AMMONIA Clusters in the S_{1} State Studied by Uv-Ir Mid-Ir Spectroscopy

    NASA Astrophysics Data System (ADS)

    Yoshikawa, Shunpei; Miyazaki, Mitsuhiko; Martin, Weiler; Ishikawa, Haruki; Fujii, Masaaki

    2013-06-01

    1-naphthol ammonia clusters have been studied long time as a benchmark system of the excited state proton transfer (ESPT) reactions. Understanding the ESPT reaction in this system has still not been fully established. To detect the cluster size dependence of the S_{1} state properties, many researcher extensively investigated such as emission spectra, lifetime, solvents (ammonia) evaporation pattern. Curiously, cluster structure that is fundamental to discuss the reaction has not been determined for the system. Thus we applied an IR spectroscopy to the S_{1} states of the system to determine the cluster structure and to discuss the minimum size inducing the ionic dissociation of the O-H bond in the S_{1} state. IR spectra were recorded not only the O-H and N-H stretching region (3 {μ}m) but also the skeletal vibrational region (5.5-10 {μ}m). Though O-H and N-H stretching vibrations do not provide useful structural information due to the broadness, the skeletal vibrations hold the sharpness even in the S_{1} states. Changes in the skeletal vibrations due to the ammonia solvation, e.g. C-O stretching and C-O-H bending, will be discussed based on a comparison with theoretical calculations. O. Cheshnovsky and S. Leutwylar, J. Chem. Phys. 1, 4127 (1988). S. K. Kim et al., Chem. Phys. lett. 228, 369 (1994). C. Dedonder-Lardeux et al., Phys. Chem, Chem, Phys. 3, 4316 (2001).

  11. Structure of excited states and properties of organic dyes

    NASA Astrophysics Data System (ADS)

    Klessinger, M.

    1992-03-01

    Optimized geometries and charge distributions for the ground state and the first allowed π,π* excited singlet state are reported for some polyenes, polyene aldehydes, merocyanines and cyanines, which may be considered as representatives of conjugated chain chromophores of organic dyes. The dependence of excited state properties on molecular structure is discussed in relation to spectroscopic properties of these systems.

  12. Excited baryon structure using exclusive reactions with CLAS12

    NASA Astrophysics Data System (ADS)

    Carman, Daniel S.

    2016-05-01

    Studying excited nucleon structure through exclusive electroproduction reactions is an important avenue for exploring the nature of the non-perturbative strong interaction. Electrocouplings for N* states in the mass range below 1.8 GeV have been determined from analyses of CLAS πN, ηN, and ππN data. This work made it clear that consistency of independent analyses of exclusive channels with different couplings and non-resonant backgrounds but the same N* electro-excitation amplitudes, is essential to have confidence in the extracted results. In terms of hadronic coupling, many high-lying N* states preferentially decay through the ππN channel instead of πN. Data from the KY channels will therefore be critical to provide an independent analysis with which to compare the extracted electrocouplings for the high-lying N* states against those determined from the πN and ππN channels. A program to study excited N* decays to non-strange and strange exclusive final states using CLAS12 will measure differential cross sections to be used as input to extract the γvNN* transition form factors for the most prominent N* states in the range of invariant energy W up 3 GeV in the virtually unexplored domain of momentum transfers Q2 up to 12 GeV2.

  13. Excitation Energy Transfer Dynamics and Excited-State Structure in Chlorosomes of Chlorobium phaeobacteroides

    PubMed Central

    Pšenčík, Jakub; Ma, Ying-Zhong; Arellano, Juan B.; Hála, Jan; Gillbro, Tomas

    2003-01-01

    The excited-state relaxation within bacteriochlorophyll (BChl) e and a in chlorosomes of Chlorobium phaeobacteroides has been studied by femtosecond transient absorption spectroscopy at room temperature. Singlet-singlet annihilation was observed to strongly influence both the isotropic and anisotropic decays. Pump intensities in the order of 1011 photons × pulse−1 × cm−2 were required to obtain annihilation-free conditions. The most important consequence of applied very low excitation doses is an observation of a subpicosecond process within the BChl e manifold (∼200–500 fs), manifesting itself as a rise in the red part of the Qy absorption band of the BChl e aggregates. The subsequent decay of the kinetics measured in the BChl e region and the corresponding rise in the baseplate BChl a is not single-exponential, and at least two components are necessary to fit the data, corresponding to several BChl e→BChl a transfer steps. Under annihilation-free conditions, the anisotropic kinetics show a generally slow decay within the BChl e band (10–20 ps) whereas it decays more rapidly in the BChl a region (∼1 ps). Analysis of the experimental data gives a detailed picture of the overall time evolution of the energy relaxation and energy transfer processes within the chlorosome. The results are interpreted within an exciton model based on the proposed structure. PMID:12547796

  14. In-flight investigation of a rotating cylinder-based structural excitation system for flutter testing

    NASA Technical Reports Server (NTRS)

    Vernon, Lura

    1993-01-01

    A research excitation system was test flown at the NASA Dryden Flight Research Facility on the two-seat F-16XL aircraft. The excitation system is a wingtip-mounted vane with a rotating slotted cylinder at the trailing edge. As the cylinder rotates during flight, the flow is alternately deflected upward and downward through the slot, resulting in a periodic lift force at twice the cylinder's rotational frequency. Flight testing was conducted to determine the excitation system's effectiveness in the subsonic, transonic, and supersonic flight regimes. Primary research objectives were to determine the system's ability to develop adequate force levels to excite the aircraft's structure and to determine the frequency range over which the system could excite structural modes of the aircraft. In addition, studies were conducted to determine optimal excitation parameters, such as sweep duration, sweep type, and energy levels. The results from the exciter were compared with results from atmospheric turbulence excitation at the same flight conditions. The comparison indicated that the vane with a rotating slotted cylinder provides superior results. The results from the forced excitation were of higher quality and had less variation than the results from atmospheric turbulence. The forced excitation data also invariably yielded higher structural damping values than those from the atmospheric turbulence data.

  15. Physical structure of the excitable membrane of unmyelinated axons: X-ray scattering study and electrophysiological properties of pike olfactory nerve.

    PubMed

    Luzzati, V; Mateu, L; Vachette, P; Benoit, E; Charpentier, G; Kado, R

    2000-11-17

    The aim of this work was to elicit correlations between physical structure and physiological functions in excitable membranes. Freshly dissected pike olfactory nerves were studied by synchrotron radiation X-ray scattering experiments and their physiological properties were tested by electrophysiological techniques. The scattering spectra contained a sharply oriented equatorial component (i.e. normal to the nerve axis), and an isotropic background. After background subtraction, the equatorial component displayed a weak and fairly sharp spectrum of oriented microtubules, and a strong and diffuse band of almost the same shape and position as the band computed for an isolated myelin membrane. We ascribed this spectrum to the axonal membranes. Under the action of temperature and of two local anesthetics, the spectrum underwent a contraction (or expansion) in the s-direction, equivalent to the structure undergoing an expansion (or contraction) in the direction perpendicular to the plane of the membrane. The main observations were: (i) with increasing temperature, membrane thickness decreased with a thermal expansion coefficient equal to -0.97(+/-0.19) 10(-3) degrees C(-1). The polarity and amplitude of this coefficient are typical of lipid-containing systems with the hydrocarbon chains in a disordered conformation. The amplitude and propagation velocity of the compound action potentials were drastically and reversibly reduced by lowering the temperature from 20 degrees C to 5 degrees C. (ii) Exposing the nerve to two local anesthetics (tetracaine and dibucaine) had the effect of decreasing membrane thickness. Action potentials were fully inhibited by these anesthetics. (iii) Upon depolarization, induced by replacing NaCl with KCl in the outer medium, approximately 25 % of the membranes were found to associate by apposing their outer faces. Electrophysiological activity was reversibly impaired by the KCl treatment. (iv) No detectable structural effect was observed upon

  16. Excitation and Evolution of Structure in Galaxies

    NASA Technical Reports Server (NTRS)

    Weinberg, Martin D.

    1996-01-01

    Even casual examination shows that most disk galaxies are not truly symmetric but exhibit a variety of morphological peculiarities of which spiral arms and bars are the most pronounced. After decades of effort, we now know that these features may be driven by environmental disturbance acting directly on the disk, in addition to self-excitation of a local disturbance (e.g. by swing amplification). However, all disks are embedded within halos and therefore are not dynamically independent. Are halos susceptible to such disturbances as well? If so, can the affect disks and on what time scales? y Until recently, conventional wisdom was that halos acted to stabilize disks but otherwise remained relatively inert. The argument behind this assumption is as follows. Halos, spheroids and bulges are supported against their own gravity by the random motion of their stars, a so-called "hot" distribution. On all but the largest scales, they look like a nearly homogeneous thermal bath of stars. Because all self-sustaining patterns or waves in a homogeneous universe of stars with a Maxwellian velocity distribution are predicted to damp quickly (e.g. Ikeuchi et al. 1974), one expects that any pattern will be strongly damped in halos and spheroids as well. However, recent work suggests that halos do respond to tidal encounters by companions or cluster members and are susceptible to induction of long-lived modes.

  17. a Theoretical Study of Projectile Delta Excitations in

    NASA Astrophysics Data System (ADS)

    Jo, Yung

    1995-01-01

    An approach is proposed for the investigation of the projectile Delta excitations induced by charge exchange reactions in the intermediate energy region. The nuclear structure part of the formalism is based on the particle-hole model and the nuclear reaction part is treated within the plane-wave impulse approximation (PWIA). In the nuclear structure part, all important nuclear medium effects are included. We take into account the nucleon knock-out mode and the related nucleon particle -nucleon hole (NN^{-1}) correlations. In order to perform the calculations, we first set up coupled-channel (CC) equations for the excited nucleons. The Lanczos method is adopted to solve this CC equations. In this dissertation we study the contribution of the projectile delta excitation process to (p, n) reaction spectra from a nuclear target. The spin observables are also calculated and discussed.

  18. Molecular and vibrational structure of tetroxo d0 metal complexes in their excited states. a study based on time-dependent density functional calculations and Franck-Condon theory.

    PubMed

    Jose, Linta; Seth, Michael; Ziegler, Tom

    2012-02-23

    We have applied time dependent density functional theory to study excited state structures of the tetroxo d(0) transition metal complexes MnO(4)(-), TcO(4)(-), RuO(4), and OsO(4). The excited state geometry optimization was based on a newly implemented scheme [Seth et al. Theor. Chem. Acc. 2011, 129, 331]. The first excited state has a C(3v) geometry for all investigated complexes and is due to a "charge transfer" transition from the oxygen based HOMO to the metal based LUMO. The second excited state can uniformly be characterized by "charge transfer" from the oxygen HOMO-1 to the metal LUMO with a D(2d) geometry for TcO(4)(-), RuO(4), and OsO(4) and two C(2v) geometries for MnO(4)(-). It is finally found that the third excited state of MnO(4)(-) representing the HOMO to metal based LUMO+1 orbital transition has a D(2d) geometry. On the basis of the calculated excited state structures and vibrational modes, the Franck-Condon method was used to simulate the vibronic structure of the absorption spectra for the tetroxo d(0) transition metal complexes. The Franck-Condon scheme seems to reproduce the salient features of the experimental spectra as well as the simulated vibronic structure for MnO(4)(-) generated from an alternative scheme [Neugebauer J. J. Phys. Chem. A 2005, 109, 1168] that does not apply the Franck-Condon approximation.

  19. Electronic structure and optical properties of 2,5,8,11-tetra-tert-butylperylene polyhedral crystals from x-ray absorption near-edge structure and x-ray excited optical luminescence studies

    NASA Astrophysics Data System (ADS)

    Lv, Jingyu; Ko, Peter J. Y.; Zhang, Ying; Liu, Lijia; Zhang, Xiujuan; Zhang, Xiaohong; Sun, Xuhui; Sham, T. K.

    2011-06-01

    X-ray absorption near-edge structure (XANES) and x-ray excited optical luminescence (XEOL) have been used to study the optical properties of 2,5,8,11-tetra-tert-butylperylene (TBPe) polyhedral crystals with morphology varies from cube to rhombic dodecahedron. Benefit from the high resolution of synchrotron radiation spectroscopy, C 1s to π∗ and σ∗ transitions from different carbon sites in TBPe can be clearly distinguished in the carbon K-edge XANES. XEOL studies reveal that different crystals exhibit multiple emission bands with different branching ratio. It is also found that all the polyhedral crystals exhibit a weak luminescence in the near infrared, which is absent in the powder sample.

  20. Concept study of a novel energy harvesting-enabled tuned mass-damper-inerter (EH-TMDI) device for vibration control of harmonically-excited structures

    NASA Astrophysics Data System (ADS)

    Salvi, Jonathan; Giaralis, Agathoklis

    2016-09-01

    A novel dynamic vibration absorber (DVA) configuration is introduced for simultaneous vibration suppression and energy harvesting from oscillations typically exhibited by large-scale low-frequency engineering structures and structural components. The proposed configuration, termed energy harvesting-enabled tuned mass-damper-inerter (EH-TMDI) comprises a mass grounded via an in-series electromagnetic motor (energy harvester)-inerter layout, and attached to the primary structure through linear spring and damper in parallel connection. The governing equations of motion are derived and solved in the frequency domain, for the case of harmonically-excited primary structures, here modelled as damped single-degree- of-freedom (SDOF) systems. Comprehensive parametric analyses proved that by varying the mass amplification property of the grounded inerter, and by adjusting the stiffness and the damping coefficients using simple optimum tuning formulae, enhanced vibration suppression (in terms of primary structure peak displacement) and energy harvesting (in terms of relative velocity at the terminals of the energy harvester) may be achieved concurrently and at nearresonance frequencies, for a fixed attached mass. Hence, the proposed EH-TMDI allows for relaxing the trade-off between vibration control and energy harvesting purposes, and renders a dual-objective optimisation a practically-feasible, reliable task.

  1. Optimal Filtering Methods to Structural Damage Estimation under Ground Excitation

    PubMed Central

    Hsieh, Chien-Shu; Liaw, Der-Cherng; Lin, Tzu-Hsuan

    2013-01-01

    This paper considers the problem of shear building damage estimation subject to earthquake ground excitation using the Kalman filtering approach. The structural damage is assumed to take the form of reduced elemental stiffness. Two damage estimation algorithms are proposed: one is the multiple model approach via the optimal two-stage Kalman estimator (OTSKE), and the other is the robust two-stage Kalman filter (RTSKF), an unbiased minimum-variance filtering approach to determine the locations and extents of the damage stiffness. A numerical example of a six-storey shear plane frame structure subject to base excitation is used to illustrate the usefulness of the proposed results. PMID:24453869

  2. Coherent Structures in a Supersonic Jet Excited by Plasma Actuators

    NASA Astrophysics Data System (ADS)

    Gaitonde, Datta; Samimy, Mo

    2010-11-01

    Simulations are used in conjunction with experimental measurements to understand the coherent structures generated by excitation of a Mach 1.3 jet by eight localized arc filament plasma actuators uniformly distributed just upstream of the nozzle exit. Several modes are excited, including the axisymmetric (m=0), helical (m=1-3), and mixed modes (m=±1, ±2) modes. The Strouhal number for all cases is fixed at 0.3, which corresponds to the most amplified frequency. The simulations reproduce the distinct coherent structures measured in the experiment for each azimuthal mode. Detailed analysis of instantaneous, time- and phase-averaged quantities highlights a complex coherent structure generation, evolution and dissipation process. A key feature observed is the initiation of hairpin-like structures with tips/heads in the outer region of the jet shear layer and legs extending forward and slightly inclined in the direction of the jet axis, where the velocity is higher. The subsequent interactions of these structures yield different composite structures in the downstream region. For example, for m=0, adjacent hairpin structures merge to yield axisymmetric rings, with the legs connecting successive structures in the form of ribs in the braid region; and with m=1 and 2 mode excitation, distinct helical and double-helical structures are observed, respectively, with the hairpins forming substructures in the coils.

  3. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.

    PubMed

    Shkrob, Ilya A; Glover, William J; Larsen, Ross E; Schwartz, Benjamin J

    2007-06-21

    Adiabatic mixed quantum/classical (MQC) molecular dynamics (MD) simulations were used to generate snapshots of the hydrated electron in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the hydrated electron were extracted from the MQC MD simulations and embedded in a roughly 18 Ax18 Ax18 A matrix of fractional point charges designed to represent the rest of the solvent. Density functional theory (DFT) with the Becke-Lee-Yang-Parr functional and single-excitation configuration interaction (CIS) methods were then applied to these embedded clusters. The salient feature of these hybrid DFT(CIS)/MQC MD calculations is significant transfer (approximately 18%) of the excess electron's charge density into the 2p orbitals of oxygen atoms in OH groups forming the solvation cavity. We used the results of these calculations to examine the structure of the singly occupied and the lower unoccupied molecular orbitals, the density of states, the absorption spectra in the visible and ultraviolet, the hyperfine coupling (hfcc) tensors, and the infrared (IR) and Raman spectra of these embedded water cluster anions. The calculated hfcc tensors were used to compute electron paramagnetic resonance (EPR) and electron spin echo envelope modulation (ESEEM) spectra for the hydrated electron that compared favorably to the experimental spectra of trapped electrons in alkaline ice. The calculated vibrational spectra of the hydrated electron are consistent with the red-shifted bending and stretching frequencies observed in resonance Raman experiments. In addition to reproducing the visible/near IR absorption spectrum, the hybrid DFT model also accounts for the hydrated electron's 190-nm absorption band in the ultraviolet. Thus, our study suggests that to explain several important experimentally observed properties of the hydrated electron, many-electron effects must be accounted for: one-electron models that do not allow for mixing of the excess

  4. Ground and Flight Test Structural Excitation Using Piezoelectric Actuators

    NASA Technical Reports Server (NTRS)

    Voracek, David F.; Reaves, Mercedes C.; Horta, Lucas G.; Potter, Starr; Richwine, David (Technical Monitor)

    2002-01-01

    A flight flutter experiment at the National Aeronautics and Space Administration (NASA) Dryden Flight Research Center, Edwards, California, used an 18-inch half-span composite model called the Aerostructures Test Wing (ATW). The ATW was mounted on a centerline flight test fixture on the NASA F-15B and used distributed piezoelectric strain actuators for in-flight structural excitation. The main focus of this paper is to investigate the performance of the piezoelectric actuators and test their ability to excite the first-bending and first-torsion modes of the ATW on the ground and in-flight. On the ground, wing response resulting from piezoelectric and impact excitation was recorded and compared. The comparison shows less than a 1-percent difference in modal frequency and a 3-percent increase in damping. A comparison of in-flight response resulting from piezoelectric excitation and atmospheric turbulence shows that the piezoelectric excitation consistently created an increased response in the wing throughout the flight envelope tested. The data also showed that to obtain a good correlation between the piezoelectric input and the wing accelerometer response, the input had to be nearly 3.5 times greater than the turbulence excitation on the wing.

  5. A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

    SciTech Connect

    Egidi, Franco Segado, Mireia; Barone, Vincenzo; Koch, Henrik; Cappelli, Chiara

    2014-12-14

    In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π{sup *}, π-π{sup *}, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

  6. A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

    NASA Astrophysics Data System (ADS)

    Egidi, Franco; Segado, Mireia; Koch, Henrik; Cappelli, Chiara; Barone, Vincenzo

    2014-12-01

    In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π*, π-π*, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

  7. Comprehensive Studies of Ultrafast Laser Excited Warm Dense Gold

    NASA Astrophysics Data System (ADS)

    Chen, Zhijiang; Mo, Mianzhen; Russell, Brandon; Tsui, Ying; Wang, Xijie; Ng, Andrew; Glenzer, Siegfried

    2016-10-01

    Isochoric excitation of solids by ultrafast laser pulses is an important approach to generate warm dense matter in laboratory. Electrical conductivity, structural dynamics and lattice stabilities are the most important properties in ultrafast laser excited warm dense matter. To investigate these properties, we have developed multiple advanced capabilities at SLAC recently, including the measurement of semi-DC electrical conductivity with ultrafast THz radiation, the study of solid and liquid structural dynamics by ultrafast electron diffraction (UED), and the investigation of lattice stability using frequency domain interferometry (FDI) on both front and rear surfaces. Due to the non-reversible nature in exciting solid to warm dense matter, all these diagnostics are implemented with single-shot approaches, reducing the uncertainties due to shot-to-shot fluctuations. In this talk, we will introduce these novel capabilities and present some highlighted studies in warm dense gold, which was uniformly excited by ultrafast laser pulses at 400nm. We appreciate the supports from DOE FES under FWP #100182.

  8. Antenna structure and excitation dynamics in photosystem I. I. Studies of detergent-isolated photosystem I preparations using time-resolved fluorescence analysis.

    PubMed Central

    Owens, T G; Webb, S P; Alberte, R S; Mets, L; Fleming, G R

    1988-01-01

    The temporal and spectral properties of fluorescence decay in isolated photosystem I (PS I) preparations from algae and higher plants were measured using time-correlated single photon counting. Excitations in the PS I core antenna decay with lifetimes of 15-40 ps and 5-6 ns. The fast decay results from efficient photochemical quenching by P700, whereas the slow decay is attributed to core antenna complexes lacking a trap. Samples containing core and peripheral antenna complexes exhibited an additional intermediate lifetime (150-350 ps) decay. The PS I core antenna is composed of several spectral forms of chlorophyll a that are not temporally resolved in the decays. Analysis of the temporal and spectral properties of the decays provides a description of the composition, structure, and dynamics of energy transfer and trapping reactions in PS I. The core antenna size dependence of the spectral properties and the contributions of the spectral forms to the time-resolved decays show that energy is not concentrated in the longest wavelength absorbing pigments but is nearly homogenized among the spectral forms. These data suggest that the "funnel" description of antenna structure and energy transfer (Seely, G. R. 1973. J. Theor. Biol. 40:189-199) may not be applicable to the PS I core antenna. PMID:3134059

  9. Excited state structural events of a dual-emission fluorescent protein biosensor for Ca²⁺ imaging studied by femtosecond stimulated Raman spectroscopy.

    PubMed

    Wang, Yanli; Tang, Longteng; Liu, Weimin; Zhao, Yongxin; Oscar, Breland G; Campbell, Robert E; Fang, Chong

    2015-02-12

    Fluorescent proteins (FPs) are luminescent biomolecules that emit characteristic hues upon irradiation. A group of calmodulin (CaM)-green FP (GFP) chimeras have been previously engineered to enable the optical detection of calcium ions (Ca(2+)). We investigate one of these genetically encoded Ca(2+) biosensors for optical imaging (GECOs), GEM-GECO1, which fluoresces green without Ca(2+) but blue with Ca(2+), using femtosecond stimulated Raman spectroscopy (FSRS). The time-resolved FSRS data (<800 cm(-1)) reveal that initial structural evolution following 400 nm photoexcitation involves small-scale coherent proton motions on both ends of the chromophore two-ring system with a <250 fs time constant. Upon Ca(2+) binding, the chromophore adopts a more twisted conformation in the protein pocket with increased hydrophobicity, which inhibits excited-state proton transfer (ESPT) by effectively trapping the protonated chromophore in S1. Both the chromophore photoacidity and local environment form the ultrafast structural dynamics basis for the dual-emission properties of GEM-GECO1. Its photochemical transformations along multidimensional reaction coordinates are evinced by distinct stages of FSRS spectral evolution, particularly related to the ∼460 and 504 cm(-1) modes. The direct observation of lower frequency modes provides crucial information about the nuclear motions preceding ESPT, which enriches our understanding of photochemistry and enables the rational design of new biosensors.

  10. Laser Excited Fluorescence Studies Of Black Liquor

    NASA Astrophysics Data System (ADS)

    Horvath, J. J.; Semerjian, H. G.

    1986-10-01

    Laser excited fluorescence of black liquor was investigated as a possible monitoring technique for pulping processes. A nitrogen pumped dye laser was used to examine the fluorescence spectrum of black liquor solutions. Various excitation wavelengths were used between 290 and 403 nm. Black liquor fluorescence spectra were found to vary with both excitation wavelength and black liquor concentration. Laser excited fluorescence was found to be a sensitive technique for measurement of black liquor with good detection limits and linear response over a large dynamic range.

  11. A self-excited flapper from fluid-structure interaction

    NASA Astrophysics Data System (ADS)

    Curet, Oscar M.; Breuer, Kenneth S.

    2010-11-01

    The flexible nature of lifting and propulsive surfaces is a common characteristic of aquatic and aerial locomotion in animals. These surfaces may not only move actively, but also passively or with a combination of both. What is the nature of this passive movement? What is the role of this passive motion on force generation, efficiency and muscle control? Here, we present results using a simple wing model with two degrees of freedom designed to study passive flapping, and fluid-structure interaction. The wing is composed of a flat plate with a hinged trailing flap. The wing is cantilevered to the main body to enable a flapping motion with a well-defined natural frequency. We test the wing model in a wind tunnel. At low speed the wing is stationary. Above a critical velocity the trailing wing section starts to oscillate, generating an oscillating lift force on the wing. This oscillating lift force results on a self-excited flapping motion of the wing. We measure the kinematics and the forces generated by the wing as a function of flow velocity and stiffness of the cantilever. Comparisons with aeroelasticity theory will be presented as well as details of the fluid-structure interactions.

  12. Sub-Doppler two-photon-excitation Rydberg spectroscopy of atomic xenon: mass-selective studies of isotopic and hyperfine structure

    NASA Astrophysics Data System (ADS)

    Kono, Mitsuhiko; He, Yabai; Baldwin, Kenneth G. H.; Orr, Brian J.

    2016-03-01

    Mass-selective sub-Doppler two-photon excitation (TPE) spectroscopy is employed to resolve isotopic contributions for transitions to high-energy Rydberg levels of xenon in an atomic beam, using narrowband pulses of coherent ultraviolet light at 205-213 nm generated by nonlinear-optical conversion processes. Previous research (Kono et al 2013 J. Phys. B: At. Mol. Opt. Phys. 46 35401), has determined isotope energy shifts and hyperfine structure for 33 high-energy Rydberg levels of gas-phase xenon and accessed Rydberg levels at TPE energies in the range of 94 100-97 300 cm-1 with unprecedented spectroscopic resolution. The new isotopic-mass-resolved results were obtained by adding a pulsed free-jet atomic-beam source and a mass-selective time-of-flight detector to the apparatus in order to discern individual xenon isotopes and extract previously unresolved spectroscopic information. Resulting isotope energy shifts and hyperfine-coupling parameters are examined with regard to trends in principal quantum number n and in atomic angular-momentum quantum numbers, together with empirical and theoretical precedents for such trends.

  13. First-principles study of optical excitations in alphaquartz

    SciTech Connect

    Chang, Eric K.; Rohlfing, Michael; Louie, Steven G.

    1999-06-15

    The properties of silicon dioxide have been studied extensively over the years. However, there still remain major unanswered questions regarding the nature of the optical spectrum and the role of excitonic effects in this technologically important material. In this work, we present an ab initio study of the optical absorption spectrum of alpha-quartz, using a newly developed first-principles method which includes self-energy and electron-hole interaction effects. The quasiparticle band structure is computed within the GW approximation to obtain a quantitative description of the single-particle excitations. The Bethe-Salpeter equation for the electron-hole excitations is solved to obtain the optical spectrum and to understand the spatial extent and physical properties of the excitons. The theoretical absorption spectrum is found to be in excellent agreement with the measured spectrum. We show that excitonic effects are crucial in the frequency range up to 5 eV above the absorption threshold.

  14. Neutron star structure and collective excitations of finite nuclei

    NASA Astrophysics Data System (ADS)

    Paar, N.; Moustakidis, Ch. C.; Marketin, T.; Vretenar, D.; Lalazissis, G. A.

    2014-07-01

    A method is introduced that establishes relations between properties of collective excitations in finite nuclei and the phase transition density nt and pressure Pt at the inner edge separating the liquid core and the solid crust of a neutron star. A theoretical framework that includes the thermodynamic method, relativistic nuclear energy density functionals, and the quasiparticle random-phase approximation is employed in a self-consistent calculation of (nt,Pt) and collective excitations in nuclei. Covariance analysis shows that properties of charge-exchange dipole transitions, isovector giant dipole and quadrupole resonances, and pygmy dipole transitions are correlated with the core-crust transition density and pressure. A set of relativistic nuclear energy density functionals, characterized by systematic variation of the density dependence of the symmetry energy of nuclear matter, is used to constrain possible values for (nt,Pt). By comparing the calculated excitation energies of giant resonances, energy-weighted pygmy dipole strength, and dipole polarizability with available data, we obtain the weighted average values: nt=0.0955±0.0007 fm-3 and Pt=0.59±0.05 MeV fm-3. This approach crucially depends on experimental results for collective excitations in nuclei and, therefore, accurate measurements are necessary to further constrain the structure of the crust of neutron stars.

  15. Peak earthquake response of structures under multi-component excitations

    NASA Astrophysics Data System (ADS)

    Song, Jianwei; Liang, Zach; Chu, Yi-Lun; Lee, George C.

    2007-12-01

    Accurate estimation of the peak seismic responses of structures is important in earthquake resistant design. The internal force distributions and the seismic responses of structures are quite complex, since ground motions are multi-directional. One key issue is the uncertainty of the incident angle between the directions of ground motion and the reference axes of the structure. Different assumed seismic incidences can result in different peak values within the scope of design spectrum analysis for a given structure and earthquake ground motion record combination. Using time history analysis to determine the maximum structural responses excited by a given earthquake record requires repetitive calculations to determine the critical incident angle. This paper presents a transformation approach for relatively accurate and rapid determination of the maximum peak responses of a linear structure subjected to three-dimensional excitations within all possible seismic incident angles. The responses can be deformations, internal forces, strains and so on. An irregular building structure model is established using SAP2000 program. Several typical earthquake records and an artificial white noise are applied to the structure model to illustrate the variation of the maximum structural responses for different incident angles. Numerical results show that for many structural parameters, the variation can be greater than 100%. This method can be directly applied to time history analysis of structures using existing computer software to determine the peak responses without carrying out the analyses for all possible incident angles. It can also be used to verify and/or modify aseismic designs by using response spectrum analysis.

  16. The structure of triply excited, negative-ion resonances in the autoionizing region of helium

    NASA Astrophysics Data System (ADS)

    Trantham, K. W.; Jacka, M.; Rau, A. R. P.; Buckman, S. J.

    1999-02-01

    The formation and decay of the two lowest-lying, triply excited 0953-4075/32/3/021/img7 resonances in the autoionizing region of the helium spectrum (57-60 eV) have been studied by measuring electron-impact excitation functions for the n = 2 singly excited states of helium as a function of electron scattering angle. These results offer unambiguous confirmation of the classification of these states as 0953-4075/32/3/021/img8 and 0953-4075/32/3/021/img9, respectively. Furthermore, the observation of the relative strengths of the decay of these features into the various final states enables some speculation as to the structure of the three excited electrons.

  17. Theoretical study on the excited-state intramolecular proton transfer in the aromatic schiff base salicylidene methylamine: an electronic structure and quantum dynamical approach.

    PubMed

    Ortiz-Sanchez, Juan Manuel; Gelabert, Ricard; Moreno, Miquel; Lluch, José M

    2006-04-13

    The proton-transfer dynamics in the aromatic Schiff base salicylidene methylamine has been theoretically analyzed in the ground and first singlet (pi,pi) excited electronic states by density functional theory calculations and quantum wave-packet dynamics. The potential energies obtained through electronic calculations that use the time-dependent density functional theory formalism, which predict a barrierless excited-state intramolecular proton transfer, are fitted to a reduced three-dimensional potential energy surface. The time evolution in this surface is solved by means of the multiconfiguration time-dependent Hartree algorithm applied to solve the time-dependent Schrödinger equation. It is shown that the excited-state proton transfer occurs within 11 fs for hydrogen and 25 fs for deuterium, so that a large kinetic isotope effect is predicted. These results are compared to those of the only previous theoretical work published on this system [Zgierski, M. Z.; Grabowska, A. J. Chem. Phys. 2000, 113, 7845], reporting a configuration interaction singles barrier of 1.6 kcal mol(-1) and time reactions of 30 and 115 fs for the hydrogen and deuterium transfers, respectively, evaluated with the semiclassical instanton approach.

  18. "Parallel factor analysis of multi-excitation ultraviolet resonance Raman spectra for protein secondary structure determination".

    PubMed

    Oshokoya, Olayinka O; JiJi, Renee D

    2015-09-10

    Protein secondary structural analysis is important for understanding the relationship between protein structure and function, or more importantly how changes in structure relate to loss of function. The structurally sensitive protein vibrational modes (amide I, II, III and S) in deep-ultraviolet resonance Raman (DUVRR) spectra resulting from the backbone C-O and N-H vibrations make DUVRR a potentially powerful tool for studying secondary structure changes. Experimental studies reveal that the position and intensity of the four amide modes in DUVRR spectra of proteins are largely correlated with the varying fractions of α-helix, β-sheet and disordered structural content of proteins. Employing multivariate calibration methods and DUVRR spectra of globular proteins with varying structural compositions, the secondary structure of a protein with unknown structure can be predicted. A disadvantage of multivariate calibration methods is the requirement of known concentration or spectral profiles. Second-order curve resolution methods, such as parallel factor analysis (PARAFAC), do not have such a requirement due to the "second-order advantage." An exceptional feature of DUVRR spectroscopy is that DUVRR spectra are linearly dependent on both excitation wavelength and secondary structure composition. Thus, higher order data can be created by combining protein DUVRR spectra of several proteins collected at multiple excitation wavelengths to give multi-excitation ultraviolet resonance Raman data (ME-UVRR). PARAFAC has been used to analyze ME-UVRR data of nine proteins to resolve the pure spectral, excitation and compositional profiles. A three factor model with non-negativity constraints produced three unique factors that were correlated with the relative abundance of helical, β-sheet and poly-proline II dihedral angles. This is the first empirical evidence that the typically resolved "disordered" spectrum represents the better defined poly-proline II type structure.

  19. Glycine in an electronically excited state: ab initio electronic structure and dynamical calculations.

    PubMed

    Muchová, Eva; Slavícek, Petr; Sobolewski, Andrzej L; Hobza, Pavel

    2007-06-21

    The goal of this study is to explore the photochemical processes following optical excitation of the glycine molecule into its two low-lying excited states. We employed electronic structure methods at various levels to map the PES of the ground state and the two low-lying excited states of glycine. It follows from our calculations that the photochemistry of glycine can be regarded as a combination of photochemical behavior of amines and carboxylic acid. The first channel (connected to the presence of amino group) results in ultrafast decay, while the channels characteristic for the carboxylic group occur on a longer time scale. Dynamical calculations provided the branching ratio for these channels. We also addressed the question whether conformationally dependent photochemistry can be observed for glycine. While electronic structure calculations favor this possibility, the ab initio multiple spawning (AIMS) calculations showed only minor relevance of the reaction path resulting in conformationally dependent dynamics.

  20. Recent Theoretical Studies On Excitation and Recombination

    NASA Technical Reports Server (NTRS)

    Pradhan, Anil K.

    2000-01-01

    New advances in the theoretical treatment of atomic processes in plasmas are described. These enable not only an integrated, unified, and self-consistent treatment of important radiative and collisional processes, but also large-scale computation of atomic data with high accuracy. An extension of the R-matrix work, from excitation and photoionization to electron-ion recombination, includes a unified method that subsumes both the radiative and the di-electronic recombination processes in an ab initio manner. The extensive collisional calculations for iron and iron-peak elements under the Iron Project are also discussed.

  1. EXCITATION OF STRUCTURAL RESONANCE DUE TO A BEARING FAILURE

    SciTech Connect

    Leishear, R; David Stefanko, D

    2007-04-30

    Vibration due to a bearing failure in a pump created significant vibrations in a fifteen foot by fifteen foot by eight feet tall mounting platform due to excitation of resonant frequencies. In this particular application, an 18,000 pound pump was mounted to a structural steel platform. When bearing damage commenced, the platform vibrated with sufficient magnitude that conversations could not be heard within forty feet of the pump. Vibration analysis determined that the frequency of the bearing was coincident to one of the natural frequencies of the pump, which was, in turn, coincident to one of the natural frequencies of the mounting platform. This coincidence of frequencies defines resonance. Resonance creates excessive vibrations when the natural frequency of a structure is coincident to an excitation frequency. In this well documented case, the excitation frequency was related to ball bearing failures. The pump is a forty foot long vertical pump used to mix nuclear waste in 1,300,000 gallon tanks. A 300 horsepower drive motor is mounted to a structural steel platform on top of the tank. The pump hangs down into the tank from above to mix the waste and is inaccessible after installation. Initial awareness of the problem was due to increased noise from the pump. Initial vibration analysis indicated that the vibration levels of the bearing were within the expected range for this type of bearing, and the resonant condition was not obvious. Further analysis consisted of disassembly of the motor to inspect the bearings and extensive vibration monitoring. Vibration data for the bearings was obtained from the manufacturer and compared to measured vibration plots for the pump and mounting platform. Vibration data measured along the length of the pump was available from full scale testing, and vibrations were also measured at the installed pump. One of the axial frequencies of the pump, the platform frequency in the vertical direction, and the ball spin frequency for the

  2. A comparative study of porphyrin dye sensitizers YD2-o-C8, SM315 and SM371 for solar cells: the electronic structures and excitation-related properties

    NASA Astrophysics Data System (ADS)

    Li, Xing-Yu; Zhang, Cai-Rong; Yuan, Li-Hua; Zhang, Mei-Ling; Chen, Yu-Hong; Liu, Zi-Jiang

    2016-10-01

    Understanding the electronic structures and excitation properties of dye sensitizers has significant importance to improve the photon-energy conversion efficiency (PCE) of dye-sensitized solar cells (DSSCs). Here, based upon the results calculated using density functional theory, the electronic structures and excitation related properties of porphyrin dye sensitizers YD2-o-C8, SM315, and SM371 were analyzed. It was found that the similar electronic structures of YD2-o-C8 and SM371 result in similar absorption spectra, excitation, and free energy variation for electron injection (EI) and dye regeneration. However, since the electronic structure of the benzothiadiazole unit is well-coupled to that of the porphyrin ring, introducing benzothiadiazole into porphyrin dyes generates a decrease in the lowest unoccupied molecular orbital energy, red-shift and splitting of absorption bands. Meanwhile, remarkably it increases the transferred charges of excitation, which is responsible for the superior short-circuit current density of SM315 sensitized DSSCs. Furthermore, the transition configurations and molecular orbitals indicate the diarylamine group acts as an electronic donor, and the different EI modes with different timescales coexist in excited states due to the multi-configurations of transition. The results of structure-property relationships are favorable to develop novel dye sensitizers for DSSCs.

  3. Quantifying uncertainties of a Soil-Foundation Structure-Interaction System under Seismic Excitation

    SciTech Connect

    Tong, C

    2008-04-07

    We applied a spectrum of uncertainty quantification (UQ) techniques to the study of a two-dimensional soil-foundation-structure-interaction (2DSFSI) system (obtained from Professor Conte at UCSD) subjected to earthquake excitation. In the process we varied 19 uncertain parameters describing material properties of the structure and the soil. We present in detail the results for the different stages of our UQ analyses.

  4. Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz.

    PubMed

    Dupuy, Nicolas; Bouaouli, Samira; Mauri, Francesco; Sorella, Sandro; Casula, Michele

    2015-06-07

    We study the ionization energy, electron affinity, and the π → π(∗) ((1)La) excitation energy of the anthracene molecule, by means of variational quantum Monte Carlo (QMC) methods based on a Jastrow correlated antisymmetrized geminal power (JAGP) wave function, developed on molecular orbitals (MOs). The MO-based JAGP ansatz allows one to rigorously treat electron transitions, such as the HOMO → LUMO one, which underlies the (1)La excited state. We present a QMC optimization scheme able to preserve the rank of the antisymmetrized geminal power matrix, thanks to a constrained minimization with projectors built upon symmetry selected MOs. We show that this approach leads to stable energy minimization and geometry relaxation of both ground and excited states, performed consistently within the correlated QMC framework. Geometry optimization of excited states is needed to make a reliable and direct comparison with experimental adiabatic excitation energies. This is particularly important in π-conjugated and polycyclic aromatic hydrocarbons, where there is a strong interplay between low-lying energy excitations and structural modifications, playing a functional role in many photochemical processes. Anthracene is an ideal benchmark to test these effects. Its geometry relaxation energies upon electron excitation are of up to 0.3 eV in the neutral (1)La excited state, while they are of the order of 0.1 eV in electron addition and removal processes. Significant modifications of the ground state bond length alternation are revealed in the QMC excited state geometry optimizations. Our QMC study yields benchmark results for both geometries and energies, with values below chemical accuracy if compared to experiments, once zero point energy effects are taken into account.

  5. Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz

    SciTech Connect

    Dupuy, Nicolas; Bouaouli, Samira; Mauri, Francesco Casula, Michele; Sorella, Sandro

    2015-06-07

    We study the ionization energy, electron affinity, and the π → π{sup ∗} ({sup 1}L{sub a}) excitation energy of the anthracene molecule, by means of variational quantum Monte Carlo (QMC) methods based on a Jastrow correlated antisymmetrized geminal power (JAGP) wave function, developed on molecular orbitals (MOs). The MO-based JAGP ansatz allows one to rigorously treat electron transitions, such as the HOMO → LUMO one, which underlies the {sup 1}L{sub a} excited state. We present a QMC optimization scheme able to preserve the rank of the antisymmetrized geminal power matrix, thanks to a constrained minimization with projectors built upon symmetry selected MOs. We show that this approach leads to stable energy minimization and geometry relaxation of both ground and excited states, performed consistently within the correlated QMC framework. Geometry optimization of excited states is needed to make a reliable and direct comparison with experimental adiabatic excitation energies. This is particularly important in π-conjugated and polycyclic aromatic hydrocarbons, where there is a strong interplay between low-lying energy excitations and structural modifications, playing a functional role in many photochemical processes. Anthracene is an ideal benchmark to test these effects. Its geometry relaxation energies upon electron excitation are of up to 0.3 eV in the neutral {sup 1}L{sub a} excited state, while they are of the order of 0.1 eV in electron addition and removal processes. Significant modifications of the ground state bond length alternation are revealed in the QMC excited state geometry optimizations. Our QMC study yields benchmark results for both geometries and energies, with values below chemical accuracy if compared to experiments, once zero point energy effects are taken into account.

  6. Electron structure of excited configurations in Ca2V2O7 studied by electron-induced core-ionization loss spectroscopy, appearance-potential spectroscopy, and x-ray-photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Curelaru, I. M.; Strid, K.-G.; Suoninen, E.; Minni, E.; Rönnhult, T.

    1981-04-01

    We have measured the electron-induced core-ionization loss (CILS) spectra, the appearance-potential (APS) spectra, and the x-ray-photoelectron (XPS) spectra of Ca2V2O7, that is a prototype for a series of luminescent materials with general formula M2V2O7(M=Mg, Ca, Sr, Ba, Zn, Cd, Hg). From the analysis of the data provided by the edge spectroscopies (CILS and APS) and their comparison with the XPS binding energies, we deduced the electronic structure of the outer orbitals (occupied and empty) involved in these processes. Our data illustrate the strong many-body effects that occur in the excitation and decay of localized atomiclike configurations within the big ionic cluster V2O4-7. Excitation of core levels in calcium, outside the V2O4-7 ion, seems to involve more extended orbitals, since the screening is more efficient. Usefulness of complementary studies by x-ray emission and Auger electron spectroscopy is anticipated.

  7. Dynamic insight into protein structure utilizing red edge excitation shift.

    PubMed

    Chattopadhyay, Amitabha; Haldar, Sourav

    2014-01-21

    Proteins are considered the workhorses in the cellular machinery. They are often organized in a highly ordered conformation in the crowded cellular environment. These conformations display characteristic dynamics over a range of time scales. An emerging consensus is that protein function is critically dependent on its dynamics. The subtle interplay between structure and dynamics is a hallmark of protein organization and is essential for its function. Depending on the environmental context, proteins can adopt a range of conformations such as native, molten globule, unfolded (denatured), and misfolded states. Although protein crystallography is a well established technique, it is not always possible to characterize various protein conformations by X-ray crystallography due to transient nature of these states. Even in cases where structural characterization is possible, the information obtained lacks dynamic component, which is needed to understand protein function. In this overall scenario, approaches that reveal information on protein dynamics are much appreciated. Dynamics of confined water has interesting implications in protein folding. Interfacial hydration combines the motion of water molecules with the slow moving protein molecules. The red edge excitation shift (REES) approach becomes relevant in this context. REES is defined as the shift in the wavelength of maximum fluorescence emission toward higher wavelengths, caused by a shift in the excitation wavelength toward the red edge of absorption spectrum. REES arises due to slow rates (relative to fluorescence lifetime) of solvent relaxation (reorientation) around an excited state fluorophore in organized assemblies such as proteins. Consequently, REES depends on the environment-induced motional restriction imposed on the solvent molecules in the immediate vicinity of the fluorophore. In the case of a protein, the confined water in the protein creates a dipolar field that acts as the solvent for a fluorophore

  8. Theoretical Study of Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine

    NASA Technical Reports Server (NTRS)

    Salter, Latasha M.; Chaban, Galina M.; Kwak, Dochan (Technical Monitor)

    2002-01-01

    Geometrical structures and energetic properties for different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest singlet excited state potential energy surfaces are studied. Four tautomeric forms are considered, and their energetic order is found to be different on the ground and the excited state potential energy surfaces. Minimum energy reaction paths are obtained for hydrogen atom transfer (tautomerization) reactions in the ground and the lowest excited electronic states. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic states, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. This tautomerization process should become possible in the presence of water or other polar solvent molecules and should play an important role in the photochemistry of adenine.

  9. Modeling of Sound Transmission through Shell Structures with Turbulent Boundary Layer Excitation

    NASA Technical Reports Server (NTRS)

    Tang, Yvette Y.; Silcox, Richard J.; Robinson, Jay H.

    1996-01-01

    The turbulent boundary layer (TBL) pressure field is an important source of cabin noise during cruise of high subsonic and supersonic commercial aircraft. The broadband character of this excitation field results in an interior noise spectrum that dominates the overall sound pressure level (SPL) and speech interference metrics in the forward and midcabins of many aircraft. In the authors' previous study, sound transmission through an aircraft fuselage, modeled by two concentric cylindrical sandwich shells and excited by a TBL statistical model was investigated analytically. An assessment of point and global structural vibration levels and resulting interior noise levels was obtained for different TBL models, flight conditions and fuselage structural designs. However, due to the complication of the shell structure, the important noise transmission mechanisms were difficult to discern. Previous experience has demonstrated that a fundamental understanding of the range of modes (or wavenumbers) generated by the TBL source both in the structure and the acoustic cavity is key to the development of both active and passive control technologies. In an initial effort to provide this insight, the objective of this paper is to develop an analytical model of sound transmission through a simple unstiffened cylindrical aluminum shell excited by a TBL pressure field. The description of the turbulent pressure field is based on the Corcos formulation for the cross-spectral density (CSD) of the pressure fluctuations. The coupled shell and interior and exterior acoustic equations are solved for the structural displacement and the interior acoustic response using a Galerkin approach to obtain analytical solutions. Specifically, this study compares the real part of the normalized CSD of the TBL excitation field, the structural displacement and the interior acoustic field. Further the modal compositions of the structural and cavity response are examined and some inference of the dominant

  10. Modal shape identification of large structure exposed to wind excitation by operational modal analysis technique

    NASA Astrophysics Data System (ADS)

    De Vivo, A.; Brutti, C.; Leofanti, J. L.

    2013-08-01

    Research efforts during recent decades qualify Operational Modal Analysis (OMA) as an interesting tool that is able to identify the modal characteristic parameters of structures excited randomly by environmental loads, eliminating the problem of measuring the external exciting forces. In this paper, an existing OMA technique, the Natural Excitation Technique (NExT) was studied and implemented in order to achieve, from the wind force, the modal parameters of Vega Launcher, the new European launcher vehicle for small and medium satellites. Following a brief summary of the fundamental equations of the method, the modal parameters of Vega are calculated using the OMA technique; the results are then compared with those achieved using a traditional Experimental Modal Analysis under excitation induced by shakers. The comparison shows there is a very good agreement between the results obtained by the two different methods, OMA and the traditional experimental analysis, proving that OMA is a reliable tool to analyse the dynamic behaviour of large structures. Finally, this approach can be used for any type of large structure in civil and mechanical fields and the technique appears to be very promising for further applications.

  11. Computing electronic structures: A new multiconfiguration approach for excited states

    NASA Astrophysics Data System (ADS)

    Cancès, Éric; Galicher, Hervé; Lewin, Mathieu

    2006-02-01

    We present a new method for the computation of electronic excited states of molecular systems. This method is based upon a recent theoretical definition of multiconfiguration excited states [due to one of us, see M. Lewin, Solutions of the multiconfiguration equations in quantum chemistry, Arch. Rat. Mech. Anal. 171 (2004) 83-114]. Our algorithm, dedicated to the computation of the first excited state, always converges to a stationary state of the multiconfiguration model, which can be interpreted as an approximate excited state of the molecule. The definition of this approximate excited state is variational. An interesting feature is that it satisfies a non-linear Hylleraas-Undheim-MacDonald type principle: the energy of the approximate excited state is an upper bound to the true excited state energy of the N-body Hamiltonian. To compute the first excited state, one has to deform paths on a manifold, like this is usually done in the search for transition states between reactants and products on potential energy surfaces. We propose here a general method for the deformation of paths which could also be useful in other settings. We also compare our method to other approaches used in Quantum Chemistry and give some explanation of the unsatisfactory behaviours which are sometimes observed when using the latters. Numerical results for the special case of two-electron systems are provided: we compute the first singlet excited state potential energy surface of the H2 molecule.

  12. Computing electronic structures: A new multiconfiguration approach for excited states

    SciTech Connect

    Cances, Eric . E-mail: cances@cermics.enpc.fr; Galicher, Herve . E-mail: galicher@cermics.enpc.fr; Lewin, Mathieu . E-mail: lewin@cermic.enpc.fr

    2006-02-10

    We present a new method for the computation of electronic excited states of molecular systems. This method is based upon a recent theoretical definition of multiconfiguration excited states [due to one of us, see M. Lewin, Solutions of the multiconfiguration equations in quantum chemistry, Arch. Rat. Mech. Anal. 171 (2004) 83-114]. Our algorithm, dedicated to the computation of the first excited state, always converges to a stationary state of the multiconfiguration model, which can be interpreted as an approximate excited state of the molecule. The definition of this approximate excited state is variational. An interesting feature is that it satisfies a non-linear Hylleraas-Undheim-MacDonald type principle: the energy of the approximate excited state is an upper bound to the true excited state energy of the N-body Hamiltonian. To compute the first excited state, one has to deform paths on a manifold, like this is usually done in the search for transition states between reactants and products on potential energy surfaces. We propose here a general method for the deformation of paths which could also be useful in other settings. We also compare our method to other approaches used in Quantum Chemistry and give some explanation of the unsatisfactory behaviours which are sometimes observed when using the latter. Numerical results for the special case of two-electron systems are provided: we compute the first singlet excited state potential energy surface of the H {sub 2} molecule.

  13. The Impact of Structural Heterogeneity on Excitation-Inhibition Balance in Cortical Networks.

    PubMed

    Landau, Itamar D; Egger, Robert; Dercksen, Vincent J; Oberlaender, Marcel; Sompolinsky, Haim

    2016-12-07

    Models of cortical dynamics often assume a homogeneous connectivity structure. However, we show that heterogeneous input connectivity can prevent the dynamic balance between excitation and inhibition, a hallmark of cortical dynamics, and yield unrealistically sparse and temporally regular firing. Anatomically based estimates of the connectivity of layer 4 (L4) rat barrel cortex and numerical simulations of this circuit indicate that the local network possesses substantial heterogeneity in input connectivity, sufficient to disrupt excitation-inhibition balance. We show that homeostatic plasticity in inhibitory synapses can align the functional connectivity to compensate for structural heterogeneity. Alternatively, spike-frequency adaptation can give rise to a novel state in which local firing rates adjust dynamically so that adaptation currents and synaptic inputs are balanced. This theory is supported by simulations of L4 barrel cortex during spontaneous and stimulus-evoked conditions. Our study shows how synaptic and cellular mechanisms yield fluctuation-driven dynamics despite structural heterogeneity in cortical circuits.

  14. Influence of ligand substitution on excited state structural dynamics in Cu(I) bisphenanthroline complexes.

    PubMed

    Lockard, Jenny V; Kabehie, Sanaz; Zink, Jeffrey I; Smolentsev, Grigory; Soldatov, Alexander; Chen, Lin X

    2010-11-18

    This study explores the influences of steric hindrance and excited state solvent ligation on the excited state dynamics of Cu(I) diimine complexes. Ultrafast excited state dynamics of Cu(I)bis(3,8-di(ethynyltrityl)-1,10-phenanthroline) [Cu(I)(detp)(2)](+) are measured using femtosecond transient absorption spectroscopy. The steady state electronic absorption spectra and measured lifetimes are compared to those of Cu(I)bis(1,10-phenanthroline), [Cu(I)(phen)(2)](+), and Cu(I)bis(2-9-dimethyl-1,10-phenanthroline), [Cu(I)(dmp)(2)](+), model complexes to determine the influence of different substitution patterns of the phenanthroline ligand on the structural dynamics associated with the metal to ligand charge transfer excited states. Similarities between the [Cu(I)(detp)(2)](+) and [Cu(I)(phen)(2)](+) excited state lifetimes were observed in both coordinating and noncoordinating solvents and attributed to the lack of steric hindrance from substitution at the 2- and 9-positions. The solution-phase X-ray absorption spectra of [Cu(I)(detp)(2)](+), [Cu(I)(phen)(2)](+), and [Cu(I)(dmp)(2)](+) are reported along with finite difference method calculations that are used to determine the degree of ground state dihedral angle distortion in solution and to account for the pre-edge features observed in the XANES region.

  15. Triplet excited states of cyclic disulfides and related compounds: electronic structures, geometries, energies, and decay.

    PubMed

    Ginagunta, Saroja; Bucher, Götz

    2011-02-03

    We have performed a computational study on the properties of a series of heterocycles bearing two adjacent heteroatoms, focusing on the structures and electronic properties of their first excited triplet states. If the heteroatoms are both heavy chalcogens (S, Se, or Te) or isoelectronic species, then the lowest excited triplet state usually has (π*, σ*) character. The triplet energies are fairly low (30-50 kcal mol(-1)). The (π*, σ*) triplet states are characterized by a significantly lengthened bond between the two heteroatoms. Thus, in 1,2-dithiolane (1b), the S-S bond length is calculated to be 2.088 Å in the singlet ground state and 2.568 Å in the first triplet excited state. The spin density is predicted to be localized almost exclusively on the sulfur atoms. Replacing one heavy chalcogen atom by an oxygen atom or an NR group results in a significant destabilization of the (π*, σ*) triplet excited state, which then no longer is lower in energy than an open-chain biradical. The size of the heterocyclic ring also contributes to the stability of the (π*, σ*) triplet state, with five-membered rings being more favorable than six-membered rings. Benzoannulation, finally, usually lowers the energy of the (π*, σ*) triplet excited states. If one of the heteroatoms is an oxygen or nitrogen atom, however, the corresponding lowest triplet states are better described as σ,π-biradicals.

  16. Excited states of Ne isoelectronic ions: SAC-CI study

    NASA Astrophysics Data System (ADS)

    Das, A. K.; Ehara, M.; Nakatsuji, H.

    2001-01-01

    Excited states of the s, p, and d symmetries up to principal quantum number n = 4 are studied for the first eight members of Ne isoelectronic sequence (Ne to Cl7+) by the SAC-CI (symmetry-adapted-cluster configuration-interaction) method. The valence STO basis sets of Clementi et al. and the optimized excited STO are used by the STO-6G expansion method. The calculated transition energies agree well with the experimental values wherever available.

  17. Radial structures and nonlinear excitation of Geodesic Acoustic Modes

    NASA Astrophysics Data System (ADS)

    Chen, Liu; Zonca, Fulvio

    2007-11-01

    In this paper, we show that GAMs constitute a continuous spectrum due to radial inhomogeneities. The existence of singular layer, thus, suggests linear mode conversion to short-wavelength kinetic GAM (KGAM) via finite ion Larmor radii. This result is demonstrated by derivations of the GAM mode structure and dispersion relation in the singular layer. At the lowest order in krρi, with kr the radial wave vector and ρi the ion Larmor radius, the well known kinetic dispersion relation of GAM is recovered. At the next relevant order, O(kr^2ρi^2), we show that KGAM propagates in the low-temperature and/or high safety-factor domain; i.e., typically, radially outward, and a corresponding damping rate is derived. In this work, we also show that, while KGAM is linearly stable due to ion Landau damping, it can be nonlinearly excited by finite-amplitude DW turbulence via 3-wave parametric interactions. The resultant 3-wave system exhibits the typical prey-predator self-regulatory dynamics.

  18. Optical near-field excitations on plasmonic nanoparticle-based structures.

    PubMed

    Foteinopoulou, S; Vigneron, J P; Vandenbem, C

    2007-04-02

    We investigate optical excitations on single silver nanospheres and nanosphere composites with the Finite Difference Time Domain (FDTD) method. Our objective is to achieve polarization control of the enhanced local field, pertinent to SERS applications. We employ dimer and quadrumer structures, which can display broadband and highly confined near-field-intensity enhancement comparable to or exceeding the resonant value of smaller sized isolated spheres. Our results demonstrate that the polarization of the enhanced field can be controlled by the orientation of the multimers in respect to the illumination, rather than the illumination itself. In particular, we report cases where the enhanced field shares the same polarization with the exciting field, and cases where it is predominantly perpendicular to the source field. We call the later phenomenon depolarized enhancement. Furthermore, we study a realizable nanolens based on a tapered self-similar silver nanosphere array. The time evolution of the fields in such structures show conversion of a diffraction limited Gaussian beam to a focused spot, through sequential coupling of the nano-array spheres' Mie-plasmons. For a longitudinally excited nanolens design we observed the formation of an isolated focus with size about one tenth the vacuum wavelength. We believe such nanolens will aid scanning near-field optical microscopy (SNOM) detection and the excitation of surface plasmon based guiding devices.

  19. Mode specific excited state dynamics study of bis(phenylethynyl)benzene from ultrafast Raman loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Roy, Khokan; Kayal, Surajit; Ariese, Freek; Beeby, Andrew; Umapathy, Siva

    2017-02-01

    Femtosecond transient absorption (fs-TA) and Ultrafast Raman Loss Spectroscopy (URLS) have been applied to reveal the excited state dynamics of bis(phenylethynyl)benzene (BPEB), a model system for one-dimensional molecular wires that have numerous applications in opto-electronics. It is known from the literature that in the ground state BPEB has a low torsional barrier, resulting in a mixed population of rotamers in solution at room temperature. For the excited state this torsional barrier had been calculated to be much higher. Our femtosecond TA measurements show a multi-exponential behaviour, related to the complex structural dynamics in the excited electronic state. Time-resolved, excited state URLS studies in different solvents reveal mode-dependent kinetics and picosecond vibrational relaxation dynamics of high frequency vibrations. After excitation, a gradual increase in intensity is observed for all Raman bands, which reflects the structural reorganization of Franck-Condon excited, non-planar rotamers to a planar conformation. It is argued that this excited state planarization is also responsible for its high fluorescence quantum yield. The time dependent peak positions of high frequency vibrations provide additional information: a rapid, sub-picosecond decrease in peak frequency, followed by a slower increase, indicates the extent of conjugation during different phases of excited state relaxation. The CC triple (-C≡C-) bond responds somewhat faster to structural reorganization than the CC double (>C=C<) bonds. This study deepens our understanding of the excited state of BPEB and analogous linear pi-conjugated systems and may thus contribute to the advancement of polymeric "molecular wires."

  20. Mode specific excited state dynamics study of bis(phenylethynyl)benzene from ultrafast Raman loss spectroscopy.

    PubMed

    Roy, Khokan; Kayal, Surajit; Ariese, Freek; Beeby, Andrew; Umapathy, Siva

    2017-02-14

    Femtosecond transient absorption (fs-TA) and Ultrafast Raman Loss Spectroscopy (URLS) have been applied to reveal the excited state dynamics of bis(phenylethynyl)benzene (BPEB), a model system for one-dimensional molecular wires that have numerous applications in opto-electronics. It is known from the literature that in the ground state BPEB has a low torsional barrier, resulting in a mixed population of rotamers in solution at room temperature. For the excited state this torsional barrier had been calculated to be much higher. Our femtosecond TA measurements show a multi-exponential behaviour, related to the complex structural dynamics in the excited electronic state. Time-resolved, excited state URLS studies in different solvents reveal mode-dependent kinetics and picosecond vibrational relaxation dynamics of high frequency vibrations. After excitation, a gradual increase in intensity is observed for all Raman bands, which reflects the structural reorganization of Franck-Condon excited, non-planar rotamers to a planar conformation. It is argued that this excited state planarization is also responsible for its high fluorescence quantum yield. The time dependent peak positions of high frequency vibrations provide additional information: a rapid, sub-picosecond decrease in peak frequency, followed by a slower increase, indicates the extent of conjugation during different phases of excited state relaxation. The CC triple (-C≡C-) bond responds somewhat faster to structural reorganization than the CC double (>C=C<) bonds. This study deepens our understanding of the excited state of BPEB and analogous linear pi-conjugated systems and may thus contribute to the advancement of polymeric "molecular wires."

  1. Lifetimes and Structure of Excited States of 73AS

    NASA Astrophysics Data System (ADS)

    Bucurescu, D.; Căta-Danil, I.; Ivaşcu, M.; Mărginean, N.; Stroe, L.; Ur, C. A.; Dinu, N.

    The lifetimes of twelve low spin excited states in 73As, below 2 MeV excitation, have been measured with the DSA method in the 73Ge(p,nγ) reaction. The existing data (energy levels, electromagnetic moments, transition probabilities and branching ratios, one-nucleon transfer spectroscopic factors) are discussed in the frame of multi-shell interacting boson-fermion model calculations. A good agreement is obtained for a large number of levels.

  2. Specific features of the mechanisms of excitation of erbium photoluminescence in epitaxial Si:Er/Si structures

    SciTech Connect

    Yablonskiy, A. N. Andreev, B. A.; Krasilnikova, L. V.; Kryzhkov, D. I.; Kuznetsov, V. P.; Krasilnik, Z. F.

    2010-11-15

    The excitation spectra and kinetics of erbium photoluminescence and silicon interband photoluminescence in Si:Er/Si structures under conditions of high-intensity pulse optical excitation are studied. It is shown that, in the interband photoluminescence spectra of the Si:Er/Si structures, both the luminescence of free excitons and the emission associated with the electron-hole plasma can be observed, depending on the excitation power and wavelength. It is found that the formation of a peak in the erbium photoluminescence excitation spectra at high pumping powers correlates with the Mott transition from the exciton gas to the electron-hole plasma. It is demonstrated that, in the Si:Er/Si structures, the characteristic rise times of erbium photoluminescence substantially depend on the concentration of charge carriers.

  3. Optimizing Excited-State Electronic-Structure Codes for Intel Knights Landing: A Case Study on the BerkeleyGW Software

    SciTech Connect

    Deslippe, Jack; da Jornada, Felipe H.; Vigil-Fowler, Derek; Barnes, Taylor; Wichmann, Nathan; Raman, Karthik; Sasanka, Ruchira; Louie, Steven G.

    2016-10-06

    We profile and optimize calculations performed with the BerkeleyGW code on the Xeon-Phi architecture. BerkeleyGW depends both on hand-tuned critical kernels as well as on BLAS and FFT libraries. We describe the optimization process and performance improvements achieved. We discuss a layered parallelization strategy to take advantage of vector, thread and node-level parallelism. We discuss locality changes (including the consequence of the lack of L3 cache) and effective use of the on-package high-bandwidth memory. We show preliminary results on Knights-Landing including a roofline study of code performance before and after a number of optimizations. We find that the GW method is particularly well-suited for many-core architectures due to the ability to exploit a large amount of parallelism over plane-wave components, band-pairs, and frequencies.

  4. Structural control and health monitoring of building structures with unknown ground excitations: Experimental investigation

    NASA Astrophysics Data System (ADS)

    He, Jia; Xu, You-Lin; Zhan, Sheng; Huang, Qin

    2017-03-01

    When health monitoring system and vibration control system both are required for a building structure, it will be beneficial and cost-effective to integrate these two systems together for creating a smart building structure. Recently, on the basis of extended Kalman filter (EKF), a time-domain integrated approach was proposed for the identification of structural parameters of the controlled buildings with unknown ground excitations. The identified physical parameters and structural state vectors were then utilized to determine the control force for vibration suppression. In this paper, the possibility of establishing such a smart building structure with the function of simultaneous damage detection and vibration suppression was explored experimentally. A five-story shear building structure equipped with three magneto-rheological (MR) dampers was built. Four additional columns were added to the building model, and several damage scenarios were then simulated by symmetrically cutting off these columns in certain stories. Two sets of earthquakes, i.e. Kobe earthquake and Northridge earthquake, were considered as seismic input and assumed to be unknown during the tests. The structural parameters and the unknown ground excitations were identified during the tests by using the proposed identification method with the measured control forces. Based on the identified structural parameters and system states, a switching control law was employed to adjust the current applied to the MR dampers for the purpose of vibration attenuation. The experimental results show that the presented approach is capable of satisfactorily identifying structural damages and unknown excitations on one hand and significantly mitigating the structural vibration on the other hand.

  5. Can Excited State Electronic Coherence Be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers.

    PubMed

    Lingerfelt, David B; Lestrange, Patrick J; Radler, Joseph J; Brown-Xu, Samantha E; Kim, Pyosang; Castellano, Felix N; Chen, Lin X; Li, Xiaosong

    2017-03-09

    Materials and molecular systems exhibiting long-lived electronic coherence can facilitate coherent transport, opening the door to efficient charge and energy transport beyond traditional methods. Recently, signatures of a possible coherent, recurrent electronic motion were identified in femtosecond pump-probe spectroscopy experiments on a binuclear platinum complex, where a persistent periodic beating in the transient absorption signal's anisotropy was observed. In this study, we investigate the excitonic dynamics that underlie the suspected electronic coherence for a series of binuclear platinum complexes exhibiting a range of interplatinum distances. Results suggest that the long-lived coherence can only result when competitive electronic couplings are in balance. At longer Pt-Pt distances, the electronic couplings between the two halves of the binuclear system weaken, and exciton localization and recombination is favored on short time scales. For short Pt-Pt distances, electronic couplings between the states in the coherent superposition are stronger than the coupling with other excitonic states, leading to long-lived coherence.

  6. Ground-state and excited-state structures of tungsten-benzylidyne complexes.

    PubMed

    Lovaasen, Benjamin M; Lockard, Jenny V; Cohen, Brian W; Yang, Shujiang; Zhang, Xiaoyi; Simpson, Cheslan K; Chen, Lin X; Hopkins, Michael D

    2012-05-21

    The molecular structure of the tungsten-benzylidyne complex trans-W(≡CPh)(dppe)(2)Cl (1; dppe = 1,2-bis(diphenylphosphino)ethane) in the singlet (d(xy))(2) ground state and luminescent triplet (d(xy))(1)(π*(WCPh))(1) excited state (1*) has been studied using X-ray transient absorption spectroscopy, X-ray crystallography, and density functional theory (DFT) calculations. Molecular-orbital considerations suggest that the W-C and W-P bond lengths should increase in the excited state because of the reduction of the formal W-C bond order and decrease in W→P π-backbonding, respectively, between 1 and 1*. This latter conclusion is supported by comparisons among the W-P bond lengths obtained from the X-ray crystal structures of 1, (d(xy))(1)-configured 1(+), and (d(xy))(2) [W(CPh)(dppe)(2)(NCMe)](+) (2(+)). X-ray transient absorption spectroscopic measurements of the excited-state structure of 1* reveal that the W-C bond length is the same (within experimental error) as that determined by X-ray crystallography for the ground state 1, while the average W-P/W-Cl distance increases by 0.04 Å in the excited state. The small excited-state elongation of the W-C bond relative to the M-E distortions found for M(≡E)L(n) (E = O, N) compounds with analogous (d(xy))(1)(π*(ME))(1) excited states is due to the π conjugation within the WCPh unit, which lessens the local W-C π-antibonding character of the π*(WCPh) lowest unoccupied molecular orbital (LUMO). These conclusions are supported by DFT calculations on 1 and 1*. The similar core bond distances of 1, 1(+), and 1* indicates that the inner-sphere reorganization energy associated with ground- and excited-state electron-transfer reactions is small.

  7. Ground-state and excited-state structures of tungsten-benzylidyne complexes

    SciTech Connect

    Lovaasen, B. M.; Lockard, J. V.; Cohen, B. W.; Yang, S.; Zhang, X.; Simpson, C. K.; Chen, L. X.; Hopkins, M. D.

    2012-01-01

    The molecular structure of the tungsten-benzylidyne complex trans-W({triple_bond}CPh)(dppe){sub 2}Cl (1; dppe = 1,2-bis(diphenylphosphino)ethane) in the singlet (d{sub xy}){sup 2} ground state and luminescent triplet (d{sub xy}){sup 1}({pi}*(WCPh)){sup 1} excited state (1*) has been studied using X-ray transient absorption spectroscopy, X-ray crystallography, and density functional theory (DFT) calculations. Molecular-orbital considerations suggest that the W-C and W-P bond lengths should increase in the excited state because of the reduction of the formal W-C bond order and decrease in W {yields} P {pi}-backbonding, respectively, between 1 and 1*. This latter conclusion is supported by comparisons among the W-P bond lengths obtained from the X-ray crystal structures of 1, (d{sub xy}){sup 1}-configured 1{sup +}, and (d{sub xy}){sup 2} [W(CPh)(dppe){sub 2}(NCMe)]{sup +} (2{sup +}). X-ray transient absorption spectroscopic measurements of the excited-state structure of 1* reveal that the W-C bond length is the same (within experimental error) as that determined by X-ray crystallography for the ground state 1, while the average W-P/W-Cl distance increases by 0.04 {angstrom} in the excited state. The small excited-state elongation of the W-C bond relative to the M-E distortions found for M({triple_bond}E)L{sub n} (E = O, N) compounds with analogous (d{sub xy}){sup 1}({pi}*(ME)){sup 1} excited states is due to the {pi} conjugation within the WCPh unit, which lessens the local W-C {pi}-antibonding character of the {pi}*(WCPh) lowest unoccupied molecular orbital (LUMO). These conclusions are supported by DFT calculations on 1 and 1*. The similar core bond distances of 1, 1{sup +}, and 1* indicates that the inner-sphere reorganization energy associated with ground- and excited-state electron-transfer reactions is small.

  8. The Structure of the Nucleon and it's Excited States

    SciTech Connect

    1995-02-20

    The past year has been an exciting and productive one for particle physics research at Abilene Christian University. The thrust of our experimental investigations is the study of the nucleon and its excited states. Laboratories where these investigations are presently being conducted are the AGS at Brookhaven, Fermilab and LAMPF. Some analysis of the data for experiments at the Petersburg Nuclear Physics Institute (Gatchina, Russia) is still in progress. Scheduling of activities at different laboratories inevitably leads to occasional conflicts. This likelihood is increased by the present budget uncertainties at the laboratories that make long-term scheduling difficult. For the most part, the investigators have been able to avoid such conflicts. Only one experiment received beam time in 1994 (E890 at the AGS). The situation for 1995-1996 also appears manageable at this point. E890 and another AGS experiment (E909) will run through May, 1995. El 178 at LAMPF is presently scheduled for August/September 1995. E866 at Fermilab is scheduled to start in Spring/Summer 1996. Undergraduate student involvement has been a key element in this research contract since its inception. Summer students participated at all of the above laboratories in 1994 and the same is planned in 1995. A transition to greater involvement by graduate students will provide cohesiveness to ACU involvement at a given laboratory and full-time on-site involvement in the longer running experiments at FNAL and BNL. Funds to support a full-time graduate student are requested this year. Finally, collaboration by Russian, Croatian and Bosnian scientists has proven to be mutually beneficial to these experimental programs and to the overall programs at the institutions involved. Past support has been augmented by other grants from government agencies and from the Research Council at Abilene Christian University. Additional funds are requested in this renewal to enable more programmatic support for these

  9. Coded excitation ultrasonic needle tracking: An in vivo study

    PubMed Central

    Xia, Wenfeng; Ginsberg, Yuval; West, Simeon J.; Nikitichev, Daniil I.; Ourselin, Sebastien; David, Anna L.; Desjardins, Adrien E.

    2016-01-01

    obtained with Barker coded excitation, and they were visually absent with Golay coded excitation. The spatial tracking accuracy was unaffected by coded excitation. Conclusions Coded excitation is a viable method for improving the SNR in ultrasonic tracking without compromising spatial accuracy. This method provided SNR increases that are consistent with theoretical expectations, even in the presence of physiological motion. With the ultrasonic tracking system in this study, the SNR increases will have direct clinical implications in a broad range of interventional procedures by improving visibility of medical devices at large depths. PMID:27370125

  10. Nonlinear acoustics with low-profile piezoceramic excitation for crack detection in metallic structures

    NASA Astrophysics Data System (ADS)

    Parsons, Z.; Staszewski, W. J.

    2006-08-01

    Structural damage detection is one of the major maintenance activities in a wide range of industries. A variety of different methods have been developed for detection of fatigue cracks in metallic structures over the last few decades. This includes techniques based on stress/acoustic waves propagating in monitored structures. Classical ultrasonic techniques used in nondestructive testing and evaluation are based on linear amplitude and/or phase variations of reflected, transmitted or scattered waves. In recent years a range of different techniques utilizing nonlinear phenomena in vibration and acoustic signals have been developed. It appears that these techniques are more sensitive to damage alterations than other techniques used for damage detection based on linear behaviour. The paper explores the use of low-profile piezoceramic actuators with low-frequency excitation in nonlinear acoustics. The method is used to detect a fatigue crack in an aluminium plate. The results are compared with modal/vibration excitation performed with an electromagnetic shaker. The study shows that piezoelectric excitation with surface-bonded low-profile piezoceramic transducers is suitable for crack detection based on nonlinear acoustics.

  11. Excited State Structural Dynamics of Carotenoids and ChargeTransfer Systems

    SciTech Connect

    Van Tassle, Aaron Justin

    2006-01-01

    This dissertation describes the development andimplementation of a visible/near infrared pump/mid-infrared probeapparatus. Chapter 1 describes the background and motivation ofinvestigating optically induced structural dynamics, paying specificattention to solvation and the excitation selection rules of highlysymmetric molecules such as carotenoids. Chapter 2 describes thedevelopment and construction of the experimental apparatus usedthroughout the remainder of this dissertation. Chapter 3 will discuss theinvestigation of DCM, a laser dye with a fluorescence signal resultingfrom a charge transfer state. By studying the dynamics of DCM and of itsmethyl deuterated isotopomer (an otherwise identical molecule), we areable to investigate the origins of the charge transfer state and provideevidence that it is of the controversial twisted intramolecular (TICT)type. Chapter 4 introduces the use of two-photon excitation to the S1state, combined with one-photon excitation to the S2 state of thecarotenoid beta-apo-8'-carotenal. These 2 investigations show evidencefor the formation of solitons, previously unobserved in molecular systemsand found only in conducting polymers Chapter 5 presents an investigationof the excited state dynamics of peridinin, the carotenoid responsiblefor the light harvesting of dinoflagellates. This investigation allowsfor a more detailed understanding of the importance of structuraldynamics of carotenoids in light harvesting.

  12. Vibrationally Excited HCN around AFGL 2591: A Probe of Protostellar Structure

    NASA Astrophysics Data System (ADS)

    Veach, Todd J.; Groppi, Christopher E.; Hedden, Abigail

    2013-03-01

    Vibrationally excited molecules with submillimeter rotational transitions are potentially excellent probes of physical conditions near protostars. This study uses observations of the v = 1 and v = 2 ro-vibrational modes of HCN (4-3) to probe this environment. The presence or absence and relative strengths of these ro-vibrational lines probe the gas excitation mechanism and physical conditions in warm, dense material associated with protostellar disks. We present pilot observations from the Heinrich Hertz Submillimeter Telescope and follow-up observations from the Submillimeter Array. All vibrationally excited HCN (4-3) v = 0, v = 1, and v = 2 lines were observed. The existence of the three v = 2 lines at approximately equal intensity imply collisional excitation with a density of greater than (1010 cm-3) and a temperature of >1000 K for the emitting gas. This warm, high-density material should directly trace structures formed in the protostellar envelope and disk environment. Further, the line shapes of the v = 2 emission may suggest a Keplerian disk. This Letter demonstrates the utility of this technique which is of particular interest due to the recent inauguration of the Atacama Large Millimeter Array.

  13. Relativistic atomic structure calculations and electron impact excitations of Fe23+

    NASA Astrophysics Data System (ADS)

    El-Maaref, A. A.

    2016-02-01

    Relativistic calculations using the multiconfiguration Dirac-Fock method for energy levels, oscillator strengths, and electronic dipole transition probabilities of Li-like iron (Fe23+) are presented. A configuration state list with the quantum numbers nl, where n = 2 - 7 and l = s , p , d , f , g , h , i has been considered. Excitations up to three electrons and correlation contributions from higher orbitals up to 7 l have been included. Contributions from core levels have been taken into account, EOL (extended optimal level) type calculations have been applied, and doubly excited levels are considered. The calculations have been executed by using the fully relativistic atomic structure package GRASP2K. The present calculations have been compared with the available experimental and theoretical sources, the comparisons show a good agreement between the present results of energy levels and oscillator strengths with the literature. In the second part of the present study, the atomic data (energy levels, and radiative parameters) have been used to calculate the excitation and deexcitation rates of allowed transitions by electron impact, as well as the population densities of some excited levels at different electron temperatures.

  14. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    DOE PAGES

    Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; ...

    2015-02-09

    In this study, the response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser,more » electron and ion irradiations.« less

  15. Raman spectroscopic study of the Chromobacterium violaceum pigment violacein using multiwavelength excitation and DFT calculations.

    PubMed

    Jehlička, Jan; Edwards, Howell G M; Němec, Ivan; Oren, Aharon

    2015-01-01

    Violacein is a bisindole pigment occurring as a biosynthetic product of Chromobacterium violaceum and Janthinobacterium lividum. It has some structural similarities to the cyanobacterial UV-protective pigment scytonemin, which has been the subject of comprehensive spectroscopic and structural studies. A detailed experimental Raman spectroscopic study with visible and near-infrared excitation of violacein produced by C. violaceum has been undertaken and supported using theoretical DFT calculations. Raman spectra with 514 and 785 nm excitation of cultivated cells as well as extracts and Gaussian (B3LYP/6-311++G(d,p)) calculations with proposed molecular vibrational assignments are reported here.

  16. Controlling multipolar surface plasmon excitation through the azimuthal phase structure of electron vortex beams

    NASA Astrophysics Data System (ADS)

    Ugarte, Daniel; Ducati, Caterina

    2016-05-01

    We have theoretically studied how the azimuthal phase structure of an electron vortex beam excites surface plasmons on metal particles of different geometries as observed in electron energy loss spectroscopy (EELS). We have developed a semiclassical approximation combining a ring-shaped beam and the dielectric formalism. Our results indicate that for the case of total orbital angular momentum transfer, we can manipulate surface plasmon multipole excitation and even attain an enhancement factor of several orders of magnitude. Since electron vortex beams interact with particles mostly through effects due to azimuthal symmetry, i.e., in the plane perpendicular to the electron beam, anisotropy information (longitudinal and transversal) of the sample may be derived in EELS studies by comparing nonvortex and vortex beam measurements.

  17. Coherent and incoherent structural dynamics in laser-excited antimony

    NASA Astrophysics Data System (ADS)

    Waldecker, Lutz; Vasileiadis, Thomas; Bertoni, Roman; Ernstorfer, Ralph; Zier, Tobias; Valencia, Felipe H.; Garcia, Martin E.; Zijlstra, Eeuwe S.

    2017-02-01

    We investigate the excitation of phonons in photoexcited antimony and demonstrate that the entire electron-lattice interactions, in particular coherent and incoherent electron-phonon coupling, can be probed simultaneously. Using femtosecond electron diffraction (FED) with high temporal resolution, we observe the coherent excitation of the fully symmetric A1 g optical phonon mode via the shift of the minimum of the atomic potential energy surface. Ab initio molecular dynamics simulations on laser excited potential energy surfaces are performed to quantify the change in lattice potential and the associated real-space amplitude of the coherent atomic oscillations. Good agreement is obtained between the parameter-free calculations and the experiment. In addition, our experimental configuration allows observing the energy transfer from electrons to phonons via incoherent electron-lattice scattering events. The electron-phonon coupling is determined as a function of electronic temperature from our DFT calculations and the data by applying different models for the energy transfer.

  18. Role of free carriers excited by ultrafast Bessel beams for submicron structuring applications

    NASA Astrophysics Data System (ADS)

    Velpula, Praveen Kumar; Bhuyan, Manoj Kumar; Mauclair, Cyril; Colombier, Jean-Philippe; Stoian, Razvan

    2014-07-01

    Ultrafast Bessel beams are ideal sources for high aspect ratio submicron structuring applications because of their nondiffracting nature and higher stability in nonlinear propagation. We report here on the interaction of ultrafast Bessel beams at various laser energies and pulse durations with transparent materials (fused silica) and define their impact on photoinscription regimes, i.e., formation of positive and negative refractive index structures. The laser pulse duration was observed to be key in deciding the type of the structures via excitation efficiency. To understand the relevant mechanisms for forming these different structures, the free carrier behavior as a function of laser pulse duration and energy was studied by capturing instantaneous excitation profiles using time-resolved microscopy. Time-resolved imaging and simulation studies reveal that low carrier densities are generated for ultrashort pulses, leading to soft positive index alterations via presumably nonthermally induced structural transitions involving defects. On the other hand, the high free carrier density generation in the case of longer pulse durations leads to hydrodynamic expansion, resulting in high aspect ratio submicron-size wide voids. Delayed ionization, carrier defocusing, and lower nonlinear effects are responsible for the confinement of energy, resulting in efficient energy deposition on-axis.

  19. Photodissociation of FONO: an excited state nonadiabatic dynamics study.

    PubMed

    Hilal, Allaa R; Hilal, Rifaat

    2017-03-01

    The photo dissociation of nitrosyl fluorite, FONO, a potential source of atmospheric fluorine, underlies its active role in ozone depletion and other activities in the troposphere. In the present work, the electronic structure of FONO is revisited at high level of ab initio and density functional theory (DFT) theoretical levels. Several different post SCF methods were used to compute excited states, vertical excitation energies and intensities, namely configuration interaction with single excitations (CIS), equation of motion coupled cluster with single and double excitations (EOM-CCSD), and symmetry adopted cluster configuration interaction (SAC-CI) methods. The potential energy functions along two internal coordinates, namely the F-ONO bond and the FONO dihedral angle, have been computed on the ground state relaxed potential energy surface (PES) for the ground, 5A' and 5A″ excited states using the EOM-CCSD method. In the gas phase, the decay of the excited states of FONO was examined closely by calculating the UV photoabsorption cross-section spectrum and by nonadiabatic dynamics simulations. Nonadiabatic dynamics were simulated by sampling 300 trajectories in two spectral windows at 3.0 ± 0.25 and 4.5 ± 0.25 eV using the surface hopping method. Two different photodissociation reaction pathways with two main products, including multifragmentation (FO+NO) and atomic elimination (F) mechanisms were identified. For the cis-isomer, the main photochemical channel is F+NO2, representing 67% of all processes. For the trans-isomer, however, the main dissociation pathway is (FO+NO). Graphical Abstract Photodisscociation of nitrosyl fluorite (FONO) seems to underlie its active role in ozone depletion and other activities in the troposphere. The present research revisits the electronic structure of FONO at high level of ab initio and DFT theoretical levels. Cis-trans isomerization and dissociation in the ground and low lying excited states were examined

  20. Electronic excitation induced structural and optical modifications in InGaN/GaN quantum well structures grown by MOCVD

    NASA Astrophysics Data System (ADS)

    Prabakaran, K.; Ramesh, R.; Jayasakthi, M.; Surender, S.; Pradeep, S.; Balaji, M.; Asokan, K.; Baskar, K.

    2017-03-01

    The present study focuses on the electronic excitation induced structural and optical properties of InGaN/GaN quantum well (QW) structures grown by metal organic chemical vapor deposition technique. These excitations were produced using Au7+ ion irradiation with 100 MeV energy. The X-ray rocking curves intensity and full width at half-maximum values corresponding to the planes of (0 0 0 2) and (1 0 -1 5) of the irradiated QW structures show the modifications in the screw and edge-type dislocation densities vary with the ion fluences. The structural characteristics using the reciprocal space mapping indicate the intermixing effects in InGaN/GaN QW structures. Atomic force microscopy images confirmed the presence of nanostructures and the surface modification due to heavy ion irradiation. The irradiated QW structures exhibited degraded photoluminescence intensity and a subsequent decrease in the yellow luminescence band intensity with the fluences of 1 × 1011 and 5 × 1012 ions/cm2 compared to the pristine QW structures.

  1. In-flight investigation of a rotating cylinder-based structural excitation system for flutter testing

    NASA Technical Reports Server (NTRS)

    Vernon, Lura

    1993-01-01

    A research excitation system was test flown at the NASA Dryden Flight Research Facility on the two-seat F-16XL aircraft. The excitation system is a wingtip-mounted vane with a rotating slotted cylinder at the trailing edge. As the cylinder rotates during flight, the flow is alternately deflected upward and downward through the slot, resulting in a periodic lift force at twice the cylinder's rotational frequency. Flight testing was conducted to determine the excitation system's effectiveness in the subsonic and transonic flight regimes. Primary research objectives were to determine the system's ability to develop adequate force levels to excite the aircraft's structure and to determine the frequency range over which the system could excite structural modes of the aircraft. The results from the exciter were compared with results from atmospheric turbulence excitation at the same flight conditions. The results from the forced excitation were of higher quality and had less variation than the results from atmospheric turbulence. The forced excitation data also invariably yielded higher structural damping values than those from the atmospheric turbulence data.

  2. Live-cell visualization of excitation energy dynamics in chloroplast thylakoid structures

    PubMed Central

    Iwai, Masakazu; Yokono, Makio; Kurokawa, Kazuo; Ichihara, Akira; Nakano, Akihiko

    2016-01-01

    The intricate molecular processes underlying photosynthesis have long been studied using various analytic approaches. However, the three-dimensional (3D) dynamics of such photosynthetic processes remain unexplored due to technological limitations related to investigating intraorganellar mechanisms in vivo. By developing a system for high-speed 3D laser scanning confocal microscopy combined with high-sensitivity multiple-channel detection, we visualized excitation energy dynamics in thylakoid structures within chloroplasts of live Physcomitrella patens cells. Two distinct thylakoid structures in the chloroplast, namely the grana and stroma lamellae, were visualized three-dimensionally in live cells. The simultaneous detection of the shorter (than ~670 nm) and longer (than ~680 nm) wavelength regions of chlorophyll (Chl) fluorescence reveals different spatial characteristics—irregular and vertical structures, respectively. Spectroscopic analyses showed that the shorter and longer wavelength regions of Chl fluorescence are affected more by free light-harvesting antenna proteins and photosystem II supercomplexes, respectively. The high-speed 3D time-lapse imaging of the shorter and longer wavelength regions also reveals different structural dynamics—rapid and slow movements within 1.5 seconds, respectively. Such structural dynamics of the two wavelength regions of Chl fluorescence would indicate excitation energy dynamics between light-harvesting antenna proteins and photosystems, reflecting the energetically active nature of photosynthetic proteins in thylakoid membranes. PMID:27416900

  3. Application of time-series-based damage detection algorithms to structures under ambient excitations

    NASA Astrophysics Data System (ADS)

    Loh, Chin-Hsiung; Chan, Chuan-Kai; Lee, Chung-Hsien

    2016-04-01

    Operational modal analysis (OMA) is to extract the dynamic characteristics of structures based on vibration responses of structures without considering the excitation measurement. In this study both modal-based and signal-based system identification and feature extraction techniques are used to study the nonlinear inelastic response of a test structure ( a 3- story steel frame subjected to a series of earthquake and white noise excitations back to back) using both input and output response data or output only measurement and identify the damage location. For the modal-based identification, the multi-variant autoregressive model (MV-AR model) is used to identify the dynamic characteristics of structure. The MV-AR model parameters are then used to develop the vectors of autoregressive model and Mahalanobis distance, and then to identify the damage features and locate the damage. From the signal-based feature identification two damage features will be discussed: (1) the enhancement of time-frequency analysis of acceleration responses, and (2) WPT based energy damage indices. Discussion on the correlation of the extract local damage features from measurements with the global damage indices, such as null-space and subspace damage indices, is also made.

  4. The Fundamental Structure and the Reproduction of Spiral Wave in a Two-Dimensional Excitable Lattice

    PubMed Central

    Qian, Yu; Zhang, Zhaoyang

    2016-01-01

    In this paper we have systematically investigated the fundamental structure and the reproduction of spiral wave in a two-dimensional excitable lattice. A periodically rotating spiral wave is introduced as the model to reproduce spiral wave artificially. Interestingly, by using the dominant phase-advanced driving analysis method, the fundamental structure containing the loop structure and the wave propagation paths has been revealed, which can expose the periodically rotating orbit of spiral tip and the charity of spiral wave clearly. Furthermore, the fundamental structure is utilized as the core for artificial spiral wave. Additionally, the appropriate parameter region, in which the artificial spiral wave can be reproduced, is studied. Finally, we discuss the robustness of artificial spiral wave to defects. PMID:26900841

  5. The Fundamental Structure and the Reproduction of Spiral Wave in a Two-Dimensional Excitable Lattice.

    PubMed

    Qian, Yu; Zhang, Zhaoyang

    2016-01-01

    In this paper we have systematically investigated the fundamental structure and the reproduction of spiral wave in a two-dimensional excitable lattice. A periodically rotating spiral wave is introduced as the model to reproduce spiral wave artificially. Interestingly, by using the dominant phase-advanced driving analysis method, the fundamental structure containing the loop structure and the wave propagation paths has been revealed, which can expose the periodically rotating orbit of spiral tip and the charity of spiral wave clearly. Furthermore, the fundamental structure is utilized as the core for artificial spiral wave. Additionally, the appropriate parameter region, in which the artificial spiral wave can be reproduced, is studied. Finally, we discuss the robustness of artificial spiral wave to defects.

  6. Magnetic structure and spin excitations in BaMn2Bi2

    DOE PAGES

    Calder, Stuart A.; Saparov, Bayrammurad I; Cao, H. B.; ...

    2014-02-19

    We present a single crystal neutron scattering study of BaMn2Bi2, a recently synthesized material with the same ThCr2Si2type structure found in several Fe-based unconventional superconducting materials. We show long range magnetic order, in the form of a G-type antiferromagnetic structure, to exist up to 390 K with an indication of a structural transition at 100 K. Utilizing inelastic neutron scattering we observe a spin-gap of 16 meV, with spin-waves extending up to 55 meV. We find these magnetic excitations are well fit to a J1-J2-Jc Heisenberg model and present values for the exchange interactions. The spin wave spectrum appears tomore » be unchanged by the 100 K structural phase transition.« less

  7. Structural damage detection based on covariance of covariance matrix with general white noise excitation

    NASA Astrophysics Data System (ADS)

    Hui, Yi; Law, Siu Seong; Ku, Chiu Jen

    2017-02-01

    Covariance of the auto/cross-covariance matrix based method is studied for the damage identification of a structure with illustrations on its advantages and limitations. The original method is extended for structures under direct white noise excitations. The auto/cross-covariance function of the measured acceleration and its corresponding derivatives are formulated analytically, and the method is modified in two new strategies to enable successful identification with much fewer sensors. Numerical examples are adopted to illustrate the improved method, and the effects of sampling frequency and sampling duration are discussed. Results show that the covariance of covariance calculated from responses of higher order modes of a structure play an important role to the accurate identification of local damage in a structure.

  8. A vibration isolation system in low frequency excitation region using negative stiffness structure for vehicle seat

    NASA Astrophysics Data System (ADS)

    Le, Thanh Danh; Ahn, Kyoung Kwan

    2011-12-01

    This paper designs and fabricates a vibration isolation model for improving vibration isolation effectiveness of the vehicle seat under low excitation frequencies. The feature of the proposed system is to use two symmetric negative stiffness structures (NSS) in parallel to a positive stiffness structure. Here, theoretical analysis of the proposed system is clearly presented. Then, the design procedure is derived so that the resonance peak of frequency-response curve drifts to the left, the load support capacity of the system is maintained, the total size of the system is reduced for easy practical application and especially, the bending of the frequency-response curve is minimized. Next the dynamic equation of the proposed system is set up. Then, the harmonic balance (HB) method is employed to seek the characteristic of the motion transmissibility of the proposed system at the steady state for each of the excitation frequency. From this characteristic, the curves of the motion transmission are predicted according to the various values of the configurative parameters of the system. Then, the time responses to the sinusoidal, multi frequency and random excitations are also investigated by simulation and experiment. In addition, the isolation performance comparison between the system with NSS and system without NSS is realized. The simulation results reveal that the proposed system has larger frequency region of isolation than that of the system without NSS. The experimental results confirm also that with a random excitation mainly spreading from 0.1 to 10 Hz, the isolation performance of the system with NSS is greatly improved, where the RMS values of the mass displacement may be reduced to 67.2%, whereas the isolation performance of the system without NSS is bad. Besides, the stability of the steady-state response is also studied. Finally, some conclusions are given.

  9. Lifetimes and structure of excited states of 115Sb

    NASA Astrophysics Data System (ADS)

    Lobach, Yu. N.; Bucurescu, D.

    1998-06-01

    Lifetimes of excited states of 115Sb were measured by the Doppler shift attenuation method in the (α,2nγ) reaction at Eα = 27.2 MeV. The experimental level scheme and the electromagnetic transition probabilities have been interpreted in terms of the interacting boson-fermion model. A reasonable agreement with the experiment was obtained for the positive-parity states. The experimental data also show the applicability of the cluster-vibrational model for the mixing of two 9/2+ states having different intrinsic configurations.

  10. Omnidirectional excitation of sidewall gap-plasmons in a hybrid gold-nanoparticle/aluminum-nanopore structure

    NASA Astrophysics Data System (ADS)

    Lumdee, Chatdanai; Kik, Pieter G.

    2016-06-01

    The gap-plasmon resonance of a gold nanoparticle inside a nanopore in an aluminum film is investigated in polarization dependent single particle microscopy and spectroscopy. Scattering and transmission measurements reveal that gap-plasmons of this structure can be excited and observed under normal incidence excitation and collection, in contrast to the more common particle-on-a-mirror structure. Correlation of numerical simulations with optical spectroscopy suggests that a local electric field enhancement factor in excess of 50 is achieved under normal incidence excitation, with a hot-spot located near the top surface of the structure. It is shown that the strong field enhancement from this sidewall gap-plasmon mode can be efficiently excited over a broad angular range. The presented plasmonic structure lends itself to implementation in low-cost, chemically stable, easily addressable biochemical sensor arrays providing large optical field enhancement factors.

  11. Coded excitation for diverging wave cardiac imaging: a feasibility study

    NASA Astrophysics Data System (ADS)

    Zhao, Feifei; Tong, Ling; He, Qiong; Luo, Jianwen

    2017-02-01

    Diverging wave (DW) based cardiac imaging has gained increasing interest in recent years given its capacity to achieve ultrahigh frame rate. However, the signal-to-noise ratio (SNR), contrast, and penetration depth of the resulting B-mode images are typically low as DWs spread energy over a large region. Coded excitation is known to be capable of increasing the SNR and penetration for ultrasound imaging. The aim of this study was therefore to test the feasibility of applying coded excitation in DW imaging to improve the corresponding SNR, contrast and penetration depth. To this end, two types of codes, i.e. a linear frequency modulated chirp code and a set of complementary Golay codes were tested in three different DW imaging schemes, i.e. 1 angle DW transmit without compounding, 3 and 5 angles DW transmits with coherent compounding. The performances (SNR, contrast ratio (CR), contrast-to-noise ratio (CNR), and penetration) of different imaging schemes were investigated by means of simulations and in vitro experiments. As for benchmark, corresponding DW imaging schemes with regular pulsed excitation as well as the conventional focused imaging scheme were also included. The results showed that the SNR was improved by about 10 dB using coded excitation while the penetration depth was increased by 2.5 cm and 1.8 cm using chirp code and Golay codes, respectively. The CNR and CR gains varied with the depth for different DW schemes using coded excitations. Specifically, for non-compounded DW imaging schemes, the gain in the CR was about 5 dB and 3 dB while the gain in the CNR was about 4.5 dB and 3.5 dB at larger depths using chirp code and Golay codes, respectively. For compounded imaging schemes, using coded excitation, the gain in the penetration and contrast were relatively smaller compared to non-compounded ones. Overall, these findings indicated the feasibility of coded excitation in improving the image quality of DW imaging. Preliminary in vivo cardiac images

  12. Strong steric hindrance effect on excited state structural dynamics of Cu(I) diimine complexes.

    PubMed

    Gothard, Nosheen A; Mara, Michael W; Huang, Jier; Szarko, Jodi M; Rolczynski, Brian; Lockard, Jenny V; Chen, Lin X

    2012-03-08

    The metal-to-ligand-charge-transfer (MLCT) excited state of Cu(I) diimine complexes is known to undergo structural reorganization, transforming from a pseudotetrahedral D(2d) symmetry in the ground state to a flattened D(2) symmetry in the MLCT state, which allows ligation with a solvent molecule, forming an exciplex intermediate. Therefore, the structural factors that influence the coordination geometry change and the solvent accessibility to the copper center in the MLCT state could be used to control the excited state properties. In this study, we investigated an extreme case of the steric hindrance caused by attaching bulky tert-butyl groups in bis(2,9-di-tert-butyl-1,10-phenanthroline)copper(I), [Cu(I)(dtbp)(2)](+). The two bulky tert-butyl groups on the dtbp ligand lock the MLCT state into the pseudotetrahedral coordination geometry and completely block the solvent access to the copper center in the MLCT state of [Cu(I)(dtbp)(2)](+). Using ultrafast transient absorption spectroscopy and time-resolved emission spectroscopy, we investigated the MLCT state property changes due to the steric hindrance and demonstrated that [Cu(I)(dtbp)(2)](+) exhibited a long-lived emission but no subpicosecond component that was previously assigned as the flattening of the pseudotetrahedral coordination geometry. This suggests the retention of its pseudotetrahedral D(2d) symmetry and the blockage of the solvent accessibility. We made a comparison between the excited state dynamics of [Cu(I)(dtbp)(2)](+) with its mono-tert-butyl counterpart, bis(2-tert-butyl-1,10-phenanthroline)copper(I) [Cu(I)(tbp)(2)](+). The subpicosecond component assigned to the flattening of the D(2d) coordination geometry in the MLCT excited state was again present in the latter because the absence of a tert-butyl on the phenanthroline allows flattening to the pseudotetrahedral coordination geometry. Unlike the [Cu(I)(dtbp)(2)](+), [Cu(I)(tbp)(2)](+) exhibited no detectable emission at room temperature in

  13. Spectrum and Structure of Excited Baryons with CLAS

    NASA Astrophysics Data System (ADS)

    Burkert, Volker D.

    2017-01-01

    In this contribution I discuss recent results in light quark baryon spectroscopy involving CLAS data and higher level analysis results from the partial wave analysis by the Bonn-Gatchina group. New baryon states were discovered largely based on the open strangeness production channels γp → K+Λ and γp → K+Σ0. The data illustrate the great potential of the kaon-hyperon channel in the discovery of higher mass baryon resonances in s-channel production. Other channels with discovery potential, such as γp → pω and γp → ϕp are also discussed. In the second part I will demonstrate on data the sensitivity of meson electroproduction to expose the active degrees of freedom underlying resonance transitions as a function of the probed distance scale. For several of the prominent excited states in the lower mass range the short distance behavior is described by a core of three dressed-quarks with running quark mass, and meson-baryon contributions make up significant parts of the excitation strength at large distances. Finally, I give an outlook of baryon resonance physics at the 12 GeV CEBAF electron accelerator. Talk presented at the CRC-16 Symposium, Bonn University, June 6-9, 2016.

  14. Analysis of structure optimal control under earthquake excitation using Pseudospectral Legendre method

    NASA Astrophysics Data System (ADS)

    Tsai, H. C.

    2015-12-01

    This research formulates a structure optimal control problem with earthquake excitation. In the paper, the Pseudospectral Legendre method is used to solve the optimal control problem. The method discretizes objective function and constrains by Legendre-Gauss-Lobatto points in the range. Then objective integral function and differential constrains are approximated by Legendre interpolating functions. The results present optimal control force to reduce the structural response under earthquake excitation

  15. Crowd-structure interaction in lively footbridges under synchronous lateral excitation: A literature review

    NASA Astrophysics Data System (ADS)

    Venuti, Fiammetta; Bruno, Luca

    2009-09-01

    This paper aims to provide a review and critical analysis of the state of the art concerning crowd-structure interaction phenomena on footbridges. The problem of lateral vibrations induced by synchronised pedestrians, namely the Synchronous Lateral Excitation, is specifically addressed. Due to the multi-physic and multi-scale nature of the complex phenomenon, several research fields can contribute to its study, from structural engineering to biomechanics, from transportation engineering to physics and applied mathematics. The different components of the overall coupled dynamical system - the structure, the crowd and their interactions - are separately analysed from both a phenomenological and modelling point of view. A special attention is devoted to those models, which explicitly account for the interaction between mechanical and living systems.

  16. Theoretical Studies of Excited State Dynamics in Semiconductor Materials

    NASA Astrophysics Data System (ADS)

    Liu, Jin

    The motivation of this research work is to investigate excited state dynamics of semiconductor systems using quantum computational techniques. The detailed ultrafast photoinduced processes, such as charge recombination, charge relaxation, energy/charge transfer, etc., sometimes cannot be fully addressed by spectroscopy experiments. The nonadiabatic molecular dynamics (NAMD), on the other hand, provides critical insights into the complex processes. In this thesis, we apply the NAMD simulation method to various semiconductor systems, ranging from bulk crystals, nanoparticles to clusters, to study the electronic and optical properties of semiconductors. The first chapter outlines important concepts in excited states dynamics and semiconductor disciplinary. The second chapter explains the theoretical methodology related to the research work, including approximations, computational methods and simulation details, etc. Starting from chapter three to chapter six, we present a comprehensive study focusing on silicon clusters, cadmium selenide quantum dots, cycloparaphenylenes and perovskites. Potential applications include solar harvesting, photoluminescence, energy transfer, etc.

  17. Damage detection and quantification in a structural model under seismic excitation using time-frequency analysis

    NASA Astrophysics Data System (ADS)

    Chan, Chun-Kai; Loh, Chin-Hsiung; Wu, Tzu-Hsiu

    2015-04-01

    In civil engineering, health monitoring and damage detection are typically carry out by using a large amount of sensors. Typically, most methods require global measurements to extract the properties of the structure. However, some sensors, like LVDT, cannot be used due to in situ limitation so that the global deformation remains unknown. An experiment is used to demonstrate the proposed algorithms: a one-story 2-bay reinforce concrete frame under weak and strong seismic excitation. In this paper signal processing techniques and nonlinear identification are used and applied to the response measurements of seismic response of reinforced concrete structures subject to different level of earthquake excitations. Both modal-based and signal-based system identification and feature extraction techniques are used to study the nonlinear inelastic response of RC frame using both input and output response data or output only measurement. From the signal-based damage identification method, which include the enhancement of time-frequency analysis of acceleration responses and the estimation of permanent deformation using directly from acceleration response data. Finally, local deformation measurement from dense optical tractor is also use to quantify the damage of the RC frame structure.

  18. Radial structures and nonlinear excitation of geodesic acoustic modes

    NASA Astrophysics Data System (ADS)

    Zonca, F.; Chen, L.

    2008-08-01

    Geodesic acoustic modes (GAM) are shown to constitute a continuous spectrum due to radial inhomogeneities. The importance and theoretical as well as experimental implications of this fact are discussed in this work. The existence of a singular layer causes GAM to mode convert to short-wavelength kinetic GAM (KGAM) via finite ion Larmor radii; analogous to kinetic Alfvén waves (KAW). Furthermore, it is shown that KGAM can be nonlinearly excited by drift-wave (DW) turbulence via 3-wave parametric interactions, and the resultant driven-dissipative nonlinear system exhibits typical prey-predator self-regulatory dynamics, consistent with recent experimental observations on HL-2A. The degeneracy of GAM/KGAM with beta-induced Alfvén eigenmodes (BAE) is demonstrated and discussed, with emphasis on its important role in the complex self-organized behaviors of burning plasmas.

  19. Ultrafast modulation of electronic structure by coherent phonon excitations

    NASA Astrophysics Data System (ADS)

    Weisshaupt, J.; Rouzée, A.; Woerner, M.; Vrakking, M. J. J.; Elsaesser, T.; Shirley, E. L.; Borgschulte, A.

    2017-02-01

    Femtosecond x-ray absorption spectroscopy with a laser-driven high-harmonic source is used to map ultrafast changes of x-ray absorption by femtometer-scale coherent phonon displacements. In LiBH4, displacements along an Ag phonon mode at 10 THz are induced by impulsive Raman excitation and give rise to oscillatory changes of x-ray absorption at the Li K edge. Electron density maps from femtosecond x-ray diffraction data show that the electric field of the pump pulse induces a charge transfer from the BH4- to neighboring Li+ ions, resulting in a differential Coulomb force that drives lattice vibrations in this virtual transition state.

  20. Excitation energy-dependent nature of Raman scattering spectrum in GaInNAs/GaAs quantum well structures.

    PubMed

    Erol, Ayse; Akalin, Elif; Sarcan, Fahrettin; Donmez, Omer; Akyuz, Sevim; Arikan, Cetin M; Puustinen, Janne; Guina, Mircea

    2012-11-28

    The excitation energy-dependent nature of Raman scattering spectrum, vibration, electronic or both, has been studied using different excitation sources on as-grown and annealed n- and p-type modulation-doped Ga1 - xInxNyAs1 - y/GaAs quantum well structures. The samples were grown by molecular beam technique with different N concentrations (y = 0%, 0.9%, 1.2%, 1.7%) at the same In concentration of 32%. Micro-Raman measurements have been carried out using 532 and 758 nm lines of diode lasers, and the 1064 nm line of the Nd-YAG laser has been used for Fourier transform-Raman scattering measurements. Raman scattering measurements with different excitation sources have revealed that the excitation energy is the decisive mechanism on the nature of the Raman scattering spectrum. When the excitation energy is close to the electronic band gap energy of any constituent semiconductor materials in the sample, electronic transition dominates the spectrum, leading to a very broad peak. In the condition that the excitation energy is much higher than the band gap energy, only vibrational modes contribute to the Raman scattering spectrum of the samples. Line shapes of the Raman scattering spectrum with the 785 and 1064 nm lines of lasers have been observed to be very broad peaks, whose absolute peak energy values are in good agreement with the ones obtained from photoluminescence measurements. On the other hand, Raman scattering spectrum with the 532 nm line has exhibited only vibrational modes. As a complementary tool of Raman scattering measurements with the excitation source of 532 nm, which shows weak vibrational transitions, attenuated total reflectance infrared spectroscopy has been also carried out. The results exhibited that the nature of the Raman scattering spectrum is strongly excitation energy-dependent, and with suitable excitation energy, electronic and/or vibrational transitions can be investigated.

  1. Response of a shell structure subject to distributed harmonic excitation

    NASA Astrophysics Data System (ADS)

    Cao, Rui; Bolton, J. Stuart

    2016-09-01

    Previously, a coupled, two-dimensional structural-acoustic ring model was constructed to simulate the dynamic and acoustical behavior of pneumatic tires. Analytical forced solutions were obtained and were experimentally verified through laser velocimeter measurement made using automobile tires. However, the two-dimensional ring model is incapable of representing higher order, in-plane modal motion in either the circumferential or axial directions. Therefore, in this paper, a three-dimensional pressurized circular shell model is proposed to study the in-plane shearing motion and the effect of different forcing conditions. Closed form analytical solutions were obtained for both free and forced vibrations of the shell under simply supported boundary conditions. Dispersion relations were calculated and different wave types were identified by their different speeds. Shell surface mobility results under various input distributions were also studied and compared. Spatial Fourier series decompositions were also performed on the spatial mobility results to give the forced dispersion relations, which illustrate clearly the influence of input force spatial distribution. Such a model has practical application in identifying the sources of noise and vibration problems in automotive tires.

  2. Motor Cortex Excitability and BDNF Levels in Chronic Musculoskeletal Pain According to Structural Pathology

    PubMed Central

    Caumo, Wolnei; Deitos, Alícia; Carvalho, Sandra; Leite, Jorge; Carvalho, Fabiana; Dussán-Sarria, Jairo Alberto; Lopes Tarragó, Maria da Graça; Souza, Andressa; Torres, Iraci Lucena da Silva; Fregni, Felipe

    2016-01-01

    The central sensitization syndrome (CSS) encompasses disorders with overlapping symptoms in a structural pathology spectrum ranging from persistent nociception [e.g., osteoarthritis (OA)] to an absence of tissue injuries such as the one presented in fibromyalgia (FM) and myofascial pain syndrome (MPS). First, we hypothesized that these syndromes present differences in their cortical excitability parameters assessed by transcranial magnetic stimulation (TMS), namely motor evoked potential (MEP), cortical silent period (CSP), short intracortical inhibition (SICI) and short intracortical facilitation (SICF). Second, considering that the presence of tissue injury could be detected by serum neurotrophins, we hypothesized that the spectrum of structural pathology (i.e., from persistent nociception like in OA, to the absence of tissue injury like in FM and MPS), could be detected by differential efficiency of their descending pain inhibitory system, as assessed by the conditioned pain modulation (CPM) paradigm. Third, we explored whether brain-derived neurotrophic factor (BDNF) had an influence on the relationship between motor cortex excitability and structural pathology. This cross-sectional study pooled baseline data from three randomized clinical trials. We included females (n = 114), aged 19–65 years old with disability by chronic pain syndromes (CPS): FM (n = 19), MPS (n = 54), OA (n = 27) and healthy subjects (n = 14). We assessed the serum BDNF, the motor cortex excitability by parameters the TMS measures and the change on numerical pain scale [NPS (0–10)] during CPM-task. The adjusted mean (SD) on the SICI observed in the absence of tissue injury was 56.36% lower than with persistent nociceptive input [0.31(0.18) vs. 0.55 (0.32)], respectively. The BDNF was inversely correlated with the SICI and with the change on NPS (0–10)during CPM-task. These findings suggest greater disinhibition in the motor cortex and the descending pain inhibitory system in FM and

  3. Fine structure zonal flow excitation by beta-induced Alfvén eigenmode

    NASA Astrophysics Data System (ADS)

    Qiu, Zhiyong; Chen, Liu; Zonca, Fulvio

    2016-10-01

    Nonlinear excitation of low frequency zonal structure (LFZS) by beta-induced Alfvén eigenmode (BAE) is investigated using nonlinear gyrokinetic theory. It is found that electrostatic zonal flow (ZF), rather than zonal current, is preferentially excited by finite amplitude BAE. In addition to the well-known meso-scale radial envelope structure, ZF is also found to exhibit fine radial structure due to the localization of BAE with respect to mode rational surfaces. Specifically, the zonal electric field has an even mode structure at the rational surface where radial envelope peaks.

  4. Perfect optical vortex enhanced surface plasmon excitation for plasmonic structured illumination microscopy imaging

    NASA Astrophysics Data System (ADS)

    Zhang, Chonglei; Min, Changjun; Du, Luping; Yuan, X.-C.

    2016-05-01

    We propose an all-optical technique for plasmonic structured illumination microscopy (PSIM) with perfect optical vortex (POV). POV can improve the efficiency of the excitation of surface plasma and reduce the background noise of the excited fluorescence. The plasmonic standing wave patterns are excited by POV with fractional topological charges for accurate phase shift of {-2π/3, 0, and 2π/3}. The imaging resolution of less than 200 nm was produced. This PSIM technique is expected to be used as a wide field, super resolution imaging technique in dynamic biological imaging.

  5. Theoretical investigation of the molecular structures and excitation spectra of triphenylamine and its derivatives

    NASA Astrophysics Data System (ADS)

    Sumimoto, Michinori; Yokogawa, Daisuke; Komeda, Masahiro; Yamamoto, Hidetoshi; Hori, Kenji; Fujimoto, Hitoshi

    2011-10-01

    The molecular geometries, electronic structures, and excitation energies of NPh 3, NPh 2Me, NPhMe 2, and NMe 3, were investigated using DFT and post-Hartree Fock methods. When the structural stabilities of these compounds were compared to results obtained by using MP4(SDQ) method, it was confirmed that the optimized geometries by using MP2 method were sufficiently reliable. The excited states with large oscillator strengths consisted of transition components from the HOMO. It should be noted that the orbitals of the nitrogen atom mix with the π-orbital of the phenyl group in an anti-bonding way in the HOMO, and the orbital energy increases with this mixing. The unoccupied orbitals are generated from bonding and anti-bonding type interactions between the π-orbitals of the phenyl groups; therefore, the number of phenyl groups strongly affects the energy diagram of the compounds studied. The differences in the energy diagram cause a spectral change in these compounds in the ultraviolet region.

  6. Acoustic and vibration response of a structure with added noise control treatment under various excitations.

    PubMed

    Rhazi, Dilal; Atalla, Noureddine

    2014-02-01

    The evaluation of the acoustic performance of noise control treatments is of great importance in many engineering applications, e.g., aircraft, automotive, and building acoustics applications. Numerical methods such as finite- and boundary elements allow for the study of complex structures with added noise control treatment. However, these methods are computationally expensive when used for complex structures. At an early stage of the acoustic trim design process, many industries look for simple and easy to use tools that provide sufficient physical insight that can help to formulate design criteria. The paper presents a simple and tractable approach for the acoustic design of noise control treatments. It presents and compares two transfer matrix-based methods to investigate the vibroacoustic behavior of noise control treatments. The first is based on a modal approach, while the second is based on wave-number space decomposition. In addition to the classical rain-on-the-roof and diffuse acoustic field excitations, the paper also addresses turbulent boundary layer and point source (monopole) excitations. Various examples are presented and compared to a finite element calculation to validate the methodology and to confirm its relevance along with its limitations.

  7. Parametric and Non-Parametric Vibration-Based Structural Identification Under Earthquake Excitation

    NASA Astrophysics Data System (ADS)

    Pentaris, Fragkiskos P.; Fouskitakis, George N.

    2014-05-01

    The problem of modal identification in civil structures is of crucial importance, and thus has been receiving increasing attention in recent years. Vibration-based methods are quite promising as they are capable of identifying the structure's global characteristics, they are relatively easy to implement and they tend to be time effective and less expensive than most alternatives [1]. This paper focuses on the off-line structural/modal identification of civil (concrete) structures subjected to low-level earthquake excitations, under which, they remain within their linear operating regime. Earthquakes and their details are recorded and provided by the seismological network of Crete [2], which 'monitors' the broad region of south Hellenic arc, an active seismic region which functions as a natural laboratory for earthquake engineering of this kind. A sufficient number of seismic events are analyzed in order to reveal the modal characteristics of the structures under study, that consist of the two concrete buildings of the School of Applied Sciences, Technological Education Institute of Crete, located in Chania, Crete, Hellas. Both buildings are equipped with high-sensitivity and accuracy seismographs - providing acceleration measurements - established at the basement (structure's foundation) presently considered as the ground's acceleration (excitation) and at all levels (ground floor, 1st floor, 2nd floor and terrace). Further details regarding the instrumentation setup and data acquisition may be found in [3]. The present study invokes stochastic, both non-parametric (frequency-based) and parametric methods for structural/modal identification (natural frequencies and/or damping ratios). Non-parametric methods include Welch-based spectrum and Frequency response Function (FrF) estimation, while parametric methods, include AutoRegressive (AR), AutoRegressive with eXogeneous input (ARX) and Autoregressive Moving-Average with eXogeneous input (ARMAX) models[4, 5

  8. Assessment of excitation mechanisms and structural flexibility influence in excitation propagation in multi-megawatt wind turbine gearboxes: Experiments and flexible multibody model optimization

    NASA Astrophysics Data System (ADS)

    Helsen, Jan; Marrant, Ben; Vanhollebeke, Frederik; De Coninck, Filip; Berckmans, Dries; Vandepitte, Dirk; Desmet, Wim

    2013-10-01

    Reliable gearbox design calculations require sufficient insight in gearbox dynamics, which is determined by the interaction between the different excitation mechanisms and the gearbox modal behavior. Both external gearbox excitation originating from the wind turbine drive train and internal gearbox excitation are important. Moreover with regard to the modal behavior the different gearbox structural components: planet carrier, shafts and housing are of influence. The main objective of this article is the experimental investigation of the interaction between the different excitation mechanisms and the gearbox modal behavior. The insights gathered are used to prove the need for accurate gear mesh representation and structural flexibility within the corresponding flexible multibody gearbox simulation model. Experiments are conducted on a dynamic 13.2 MW test facility on which two multi-megawatt wind turbine gearboxes are placed back to back and subjected to a speed run-up. Measurement sensors consist of bearing displacement sensors, torque sensors, encoders and accelerometers distributed over the gearbox. Excitation order amplitudes on different locations in the gearbox are determined by means of a Time Varying Discrete Fourier Transform (TVDFT) order tracking on the measured sensor signals. Moreover the propagation of this excitation throughout the gearbox is assessed. Relating the orders to the corresponding excitation source allows the definition of order influence regions within the gearbox. The interaction between the gear mesh order excitation and structural flexibility is shown.

  9. THE STRUCTURE OF SPIRAL SHOCKS EXCITED BY PLANETARY-MASS COMPANIONS

    SciTech Connect

    Zhu, Zhaohuan; Stone, James M.; Rafikov, Roman R.; Dong, Ruobing E-mail: rdong2013@berkeley.edu

    2015-11-10

    Direct imaging observations have revealed spiral structures in protoplanetary disks. Previous studies have suggested that planet-induced spiral arms cannot explain some of these spiral patterns, due to the large pitch angle and high contrast of the spiral arms in observations. We have carried out three-dimensional (3D) hydrodynamical simulations to study spiral wakes/shocks excited by young planets. We find that, in contrast with linear theory, the pitch angle of spiral arms does depend on the planet mass, which can be explained by the nonlinear density wave theory. A secondary (or even a tertiary) spiral arm, especially for inner arms, is also excited by a massive planet. With a more massive planet in the disk, the excited spiral arms have larger pitch angle and the separation between the primary and secondary arms in the azimuthal direction is also larger. We also find that although the arms in the outer disk do not exhibit much vertical motion, the inner arms have significant vertical motion, which boosts the density perturbation at the disk atmosphere. Combining hydrodynamical models with Monte-Carlo radiative transfer calculations, we find that the inner spiral arms are considerably more prominent in synthetic near-IR images using full 3D hydrodynamical models than images based on two-dimensional models assuming vertical hydrostatic equilibrium, indicating the need to model observations with full 3D hydrodynamics. Overall, companion-induced spiral arms not only pinpoint the companion’s position but also provide three independent ways (pitch angle, separation between two arms, and contrast of arms) to constrain the companion’s mass.

  10. The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study.

    PubMed

    Nachtigallová, Dana; Aquino, Adelia J A; Horn, Shawn; Lischka, Hans

    2013-08-01

    The behavior of monomers and dimers of methylated xanthine derivatives in their excited states is investigated by means of the ADC(2), CASSCF, and CASPT2 methods. The results of the calculations of stationary points in the ground and excited states, minima on the S0/S1 crossing seams and the relaxation pathways are used to provide the interpretation of experimental observations of the monomer xanthine derivatives. The effect of dimerization on the excited state properties is studied for various relative orientations of the monomers in the dimer complexes in comparison with the relevant monomer species. A significant stabilization in the excited state minima of dimers is observed. These can act as trapping sites. Various types of conical intersections, with both localized and delocalized characters of wavefunctions, have been found, mainly energetically above the lowest bright excited state in the FC region. In addition, structures with the bonds formed between the two monomers were also found on the crossing seams. The possibility of ultrafast relaxation via these conical intersections is discussed.

  11. On the nature of excited states of photosynthetic reaction centers: An ultrafast infrared study

    SciTech Connect

    Haran, G.; Wynne, K.; Reid, G.D.

    1995-12-31

    Bacterial photosynthetic reaction centers (RC) contain eight chromophores forming a well-defined supramolecular structure within a protein framework. Theoretical studies suggest that the excited states of these chromophores are delocalized and contain important contributions from charge-transfer and resonance states. There is no clear-cut experimental evidence pertaining to the degree of localization of excited states. We have used ultrafast near and mid-infrared spectroscopic methods to investigate the character of some of the excited states. Exciting the 800 nm, absorption band, we followed the fate of the excitation energy using either the stimulated emission of the special pair at 920 nm or a transient absorption at 1.2 {mu}m. For a completely localized system, Forster theory-based calculations are expected to accurately predict the kinetics of energy transfer. It was found, however, that calculated rates arc much faster than measured rates. This corroborates a delocalized picture, with internal conversion rather than energy transfer between states. We have also measured the transient absorption spectrum of the RC in the infrared spectral region, detecting several new low-lying electronic states. Assignments for these states, and implications for the localization problem will be discussed.

  12. Plasmon excitations in sodium atomic planes: a time-dependent density functional theory study.

    PubMed

    Wang, Bao-Ji; Xu, Yuehua; Ke, San-Huang

    2012-08-07

    The collective electronic excitation in planar sodium clusters is studied by time-dependent density functional theory calculations. The formation and development of the resonances in photoabsorption spectra are investigated in terms of the shape and size of the two-dimensional (2D) systems. The nature of these resonances is revealed by the frequency-resolved induced charge densities present on a real-space grid. For long double chains, the excitation is similar to that in long single atomic chains, showing longitudinal modes, end and central transverse modes. However, for 2D planes consisting of (n × n) atoms with n being up to 16, new 2D characteristic modes emerge regardless of the symmetries considered. For in-plane excitations, besides the equivalent end mode, mixed modes with contrary polarity occur. The relation between the frequency of the primary modes and the system size is similar to the case of a 2D electron gas but with a correction due to the realistic atomic structure. For excitations perpendicular to the plane there are corner, side center, bulk center, and circuit modes. Our calculation reveals the importance of dimensionality for plasmon excitation and how it evolves from 1D to 2D.

  13. UVA-visible photo-excitation of guanine radical cations produces sugar radicals in DNA and model structures

    PubMed Central

    Adhikary, Amitava; Malkhasian, Aramice Y. S.; Collins, Sean; Koppen, Jessica; Becker, David; Sevilla, Michael D.

    2005-01-01

    This work presents evidence that photo-excitation of guanine radical cations results in high yields of deoxyribose sugar radicals in DNA, guanine deoxyribonucleosides and deoxyribonucleotides. In dsDNA at low temperatures, formation of C1′• is observed from photo-excitation of G•+ in the 310–480 nm range with no C1′• formation observed ≥520 nm. Illumination of guanine radical cations in 2′dG, 3′-dGMP and 5′-dGMP in aqueous LiCl glasses at 143 K is found to result in remarkably high yields (∼85–95%) of sugar radicals, namely C1′•, C3′• and C5′•. The amount of each of the sugar radicals formed varies dramatically with compound structure and temperature of illumination. Radical assignments were confirmed using selective deuteration at C5′ or C3′ in 2′-dG and at C8 in all the guanine nucleosides/tides. Studies of the effect of temperature, pH, and wavelength of excitation provide important information about the mechanism of formation of these sugar radicals. Time-dependent density functional theory calculations verify that specific excited states in G•+ show considerable hole delocalization into the sugar structure, in accord with our proposed mechanism of action, namely deprotonation from the sugar moiety of the excited molecular radical cation. PMID:16204456

  14. Ground- and excited-state structural orientation of 2-(2`-hydroxyphenyl)benzazoles in cyclodextrins

    SciTech Connect

    Roberts, E.L.; Dey, J.; Warner, I.M.

    1996-12-12

    The effects of {alpha}-, {beta}-, {gamma}-, and 2,6-di-O-methyl-{beta}-cyclodextrins (CDs) on the ground- and excited-state properties of 2-(2`-hydroxyphenyl)benzoxazole, 2-(2`-hydroxyphenyl)benzothiazole, and 2-(2`-hydroxyphenyl)benzimidazole in aqueous media are investigated. Steady-state fluorescence measurements are used to characterize the interaction of CDs with these azoles. Absorbance measurements indicate increased solubility of the azoles in aqueous solutions of CDs. Measurements of acidity constants (pK{sub a}) and data from induced circular dichroism indicate increased ground- and excited-state acidities of the phenolic protons of the molecules in the presence of CDs and axial orientation of the molecules within the CD cavity, respectively. The data further suggest a planar structure for HBO and a twisted confirmation for both HBT and HBI. The association constants of the inclusion complexes have also been estimated. These studies are further supplemented by comparative spectroscopic studies of 2-(2`-methoxyphenyl)benzothiazole in aqueous solutions of CDs. On the basis of the spectral data acquired, it is believed that the HBA molecules exist as zwitterionic tautomers in the presence of CDs. 35 refs., 6 figs., 2 tabs.

  15. Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

    NASA Astrophysics Data System (ADS)

    Neville, Simon P.; Averbukh, Vitali; Ruberti, Marco; Yun, Renjie; Patchkovskii, Serguei; Chergui, Majed; Stolow, Albert; Schuurman, Michael S.

    2016-10-01

    We investigate the sensitivity of X-ray absorption spectra, simulated using a general method, to properties of molecular excited states. Recently, Averbukh and co-workers [M. Ruberti et al., J. Chem. Phys. 140, 184107 (2014)] introduced an efficient and accurate L 2 method for the calculation of excited state valence photoionization cross-sections based on the application of Stieltjes imaging to the Lanczos pseudo-spectrum of the algebraic diagrammatic construction (ADC) representation of the electronic Hamiltonian. In this paper, we report an extension of this method to the calculation of excited state core photoionization cross-sections. We demonstrate that, at the ADC(2)x level of theory, ground state X-ray absorption spectra may be accurately reproduced, validating the method. Significantly, the calculated X-ray absorption spectra of the excited states are found to be sensitive to both geometric distortions (structural dynamics) and the electronic character (electronic dynamics) of the initial state, suggesting that core excitation spectroscopies will be useful probes of excited state non-adiabatic dynamics. We anticipate that the method presented here can be combined with ab initio molecular dynamics calculations to simulate the time-resolved X-ray spectroscopy of excited state molecular wavepacket dynamics.

  16. Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics.

    PubMed

    Neville, Simon P; Averbukh, Vitali; Ruberti, Marco; Yun, Renjie; Patchkovskii, Serguei; Chergui, Majed; Stolow, Albert; Schuurman, Michael S

    2016-10-14

    We investigate the sensitivity of X-ray absorption spectra, simulated using a general method, to properties of molecular excited states. Recently, Averbukh and co-workers [M. Ruberti et al., J. Chem. Phys. 140, 184107 (2014)] introduced an efficient and accurate L(2) method for the calculation of excited state valence photoionization cross-sections based on the application of Stieltjes imaging to the Lanczos pseudo-spectrum of the algebraic diagrammatic construction (ADC) representation of the electronic Hamiltonian. In this paper, we report an extension of this method to the calculation of excited state core photoionization cross-sections. We demonstrate that, at the ADC(2)x level of theory, ground state X-ray absorption spectra may be accurately reproduced, validating the method. Significantly, the calculated X-ray absorption spectra of the excited states are found to be sensitive to both geometric distortions (structural dynamics) and the electronic character (electronic dynamics) of the initial state, suggesting that core excitation spectroscopies will be useful probes of excited state non-adiabatic dynamics. We anticipate that the method presented here can be combined with ab initio molecular dynamics calculations to simulate the time-resolved X-ray spectroscopy of excited state molecular wavepacket dynamics.

  17. An experimental study of electron acceleration with detuning of the bunch repetition frequency from that of an excited wake field

    NASA Astrophysics Data System (ADS)

    Linnik, A. F.; Onishchenko, I. N.; Pristupa, V. I.

    2017-02-01

    We have experimentally studied the excitation of wake fields in a dielectric structure by a train of relativistic electron bunches and the acceleration of subsequent bunches of the same train due to detuning of the bunch repetition frequency relative to that of the wake field excited in the dielectric structure at the Cherenkov resonance. Electron bunches of the first (leading) part of the train excite the wake wave, and bunches of the second (trailing) part of this train are shifted to the accelerating phase of the wake wave so as to gain additional energy. The possibility of controlling the number (repetition frequency) of bunches exciting the wake field in the dielectric structure and the number of subsequently accelerated bunches has been investigated by changing the value of detuning.

  18. γvNN^* Transition Amplitudes and Excited Baryon Structure from CLAS

    NASA Astrophysics Data System (ADS)

    Mokeev, Victor

    2013-04-01

    Studying excited nucleon structure through exclusive-meson electroproduction reactions is key for understanding the nature of the strong interaction in the non-perturbative regime. With its nearly complete coverage of the final-state phase space, the CLAS detector at JLab has provided the lion's share of the world's meson-electroproduction data for differential cross sections and the asymmetries arising from single- and double-polarization observables. Electrocouplings for most of the excited nucleon states (N^*) in mass range of up to 1.8 GeV have been determined from several analyses of the CLAS data for photon virtualities (Q^2) up to 5.0 GeV^2 for the ^amp;+n, ^0p, and ηp channels [1,3] as well as for the ^amp;+^amp;-p reaction for Q^2 < 1.5 GeV^2 [2,3]. Physics analyses of these N^* electrocouplings [2,3] have revealed that the structure of excited nucleon is formed of an internal core of dressed quarks with an external meson-baryon cloud. Our N^*-electrocoupling results afford access to the non-perturbative strong interaction responsible for generating the different N^* states and will also provide testing ground for the inspired by QCD quark model predictions. A dedicated experiment will run after the 12 GeV upgrade to JLab on the extraction of the N^* electrocouplings in the yet unexplored region of high photon virtualities ranging from 5.0 to 12 GeV^2. The anticipated results are of particular importance in providing a understanding of the nature of confinement and dynamical chiral symmetry breaking in baryons based upon the QCD [3].[4pt] [1] I.G. Aznauryan and V.D. Burkert, Prog. Part. Nucl. Phys. 67, 1 (2012).[0pt] [2] V.I. Mokeev et al. (CLAS Collaboration), Phys. Rev. C86, 035203 (2012).[0pt] [3] I.G. Aznauryan et al., ``Studies of Nucleon Resonance Structure in Exclusive Meson Electroproduction,'' arXiv:1212.4891[nucl-th].

  19. Ultrafast internal conversion dynamics of highly excited pyrrole studied with VUV/UV pump probe spectroscopy

    NASA Astrophysics Data System (ADS)

    Horton, Spencer L.; Liu, Yusong; Chakraborty, Pratip; Matsika, Spiridoula; Weinacht, Thomas

    2017-02-01

    We study the relaxation dynamics of pyrrole after excitation with an 8 eV pump pulse to a state just 0.2 eV below the ionization potential using vacuum ultraviolet/ultraviolet pump probe spectroscopy. Our measurements in conjunction with electronic structure calculations indicate that pyrrole undergoes rapid internal conversion to the ground state in less than 300 fs. We find that internal conversion to the ground state dominates over dissociation.

  20. Experimental Identification of Electric Field Excitation Mechanisms in a Structural Transition of Tokamak Plasmas

    NASA Astrophysics Data System (ADS)

    Kobayashi, T.; Itoh, K.; Ido, T.; Kamiya, K.; Itoh, S.-I.; Miura, Y.; Nagashima, Y.; Fujisawa, A.; Inagaki, S.; Ida, K.; Hoshino, K.

    2016-08-01

    Self-regulation between structure and turbulence, which is a fundamental process in the complex system, has been widely regarded as one of the central issues in modern physics. A typical example of that in magnetically confined plasmas is the Low confinement mode to High confinement mode (L-H) transition, which is intensely studied for more than thirty years since it provides a confinement improvement necessary for the realization of the fusion reactor. An essential issue in the L-H transition physics is the mechanism of the abrupt “radial” electric field generation in toroidal plasmas. To date, several models for the L-H transition have been proposed but the systematic experimental validation is still challenging. Here we report the systematic and quantitative model validations of the radial electric field excitation mechanism for the first time, using a data set of the turbulence and the radial electric field having a high spatiotemporal resolution. Examining time derivative of Poisson’s equation, the sum of the loss-cone loss current and the neoclassical bulk viscosity current is found to behave as the experimentally observed radial current that excites the radial electric field within a few factors of magnitude.

  1. Experimental Identification of Electric Field Excitation Mechanisms in a Structural Transition of Tokamak Plasmas.

    PubMed

    Kobayashi, T; Itoh, K; Ido, T; Kamiya, K; Itoh, S-I; Miura, Y; Nagashima, Y; Fujisawa, A; Inagaki, S; Ida, K; Hoshino, K

    2016-08-04

    Self-regulation between structure and turbulence, which is a fundamental process in the complex system, has been widely regarded as one of the central issues in modern physics. A typical example of that in magnetically confined plasmas is the Low confinement mode to High confinement mode (L-H) transition, which is intensely studied for more than thirty years since it provides a confinement improvement necessary for the realization of the fusion reactor. An essential issue in the L-H transition physics is the mechanism of the abrupt "radial" electric field generation in toroidal plasmas. To date, several models for the L-H transition have been proposed but the systematic experimental validation is still challenging. Here we report the systematic and quantitative model validations of the radial electric field excitation mechanism for the first time, using a data set of the turbulence and the radial electric field having a high spatiotemporal resolution. Examining time derivative of Poisson's equation, the sum of the loss-cone loss current and the neoclassical bulk viscosity current is found to behave as the experimentally observed radial current that excites the radial electric field within a few factors of magnitude.

  2. Experimental Identification of Electric Field Excitation Mechanisms in a Structural Transition of Tokamak Plasmas

    PubMed Central

    Kobayashi, T.; Itoh, K.; Ido, T.; Kamiya, K.; Itoh, S.-I.; Miura, Y.; Nagashima, Y.; Fujisawa, A.; Inagaki, S.; Ida, K.; Hoshino, K.

    2016-01-01

    Self-regulation between structure and turbulence, which is a fundamental process in the complex system, has been widely regarded as one of the central issues in modern physics. A typical example of that in magnetically confined plasmas is the Low confinement mode to High confinement mode (L-H) transition, which is intensely studied for more than thirty years since it provides a confinement improvement necessary for the realization of the fusion reactor. An essential issue in the L-H transition physics is the mechanism of the abrupt “radial” electric field generation in toroidal plasmas. To date, several models for the L-H transition have been proposed but the systematic experimental validation is still challenging. Here we report the systematic and quantitative model validations of the radial electric field excitation mechanism for the first time, using a data set of the turbulence and the radial electric field having a high spatiotemporal resolution. Examining time derivative of Poisson’s equation, the sum of the loss-cone loss current and the neoclassical bulk viscosity current is found to behave as the experimentally observed radial current that excites the radial electric field within a few factors of magnitude. PMID:27489128

  3. Fluorescence excitation enhancement by Bloch surface wave in all-polymer one-dimensional photonic structure

    SciTech Connect

    Fornasari, L.; Floris, F.; Patrini, M.; Guizzetti, G.; Marabelli, F.; Canazza, G.; Comoretto, D.

    2014-08-04

    We demonstrate photoluminescence excitation enhancement in an all-polymer flexible one-dimensional photonic crystal structure capped with a fluorescent organic ultrathin film. When optical matching conditions between the excitation beam and the Bloch Surface Wave mode supported by the photonic structure are achieved, a ten times enhancement of the photoluminescence is observed. We notice that in these systems luminescence signal reinforcement is achieved by increasing the pump efficiency with no need of spectral resonance to the emission of the chosen fluorophore. All these features make these systems suitable candidates for easy, flexible, and cheap fluorescent sensing.

  4. Dynamic response analysis of linear stochastic truss structures under stationary random excitation

    NASA Astrophysics Data System (ADS)

    Gao, Wei; Chen, Jianjun; Cui, Mingtao; Cheng, Yi

    2005-03-01

    This paper presents a new method for the dynamic response analysis of linear stochastic truss structures under stationary random excitation. Considering the randomness of the structural physical parameters and geometric dimensions, the computational expressions of the mean value, variance and variation coefficient of the mean square value of the structural displacement and stress response under the stationary random excitation are developed by means of the random variable's functional moment method and the algebra synthesis method from the expressions of structural stationary random response of the frequency domain. The influences of the randomness of the structural physical parameters and geometric dimensions on the randomness of the mean square value of the structural displacement and stress response are inspected by the engineering examples.

  5. Effect of Particle Damping on an Acoustically Excited Curved Vehicle Panel Structure with varied Equipment Assemblies

    NASA Technical Reports Server (NTRS)

    Parsons, David; Smith, Andrew; Knight, Brent; Hunt, Ron; LaVerde, Bruce; Craigmyle, Ben

    2012-01-01

    Particle dampers provide a mechanism for diverting energy away from resonant structural vibrations. This experimental study provides data from trials to determine how effective use of these dampers might be for equipment mounted to a curved orthogrid vehicle panel. Trends for damping are examined for variations in damper fill level, component mass, and excitation energy. A significant response reduction at the component level would suggest that comparatively small, thoughtfully placed, particle dampers might be advantageously used in vehicle design. The results of this test will be compared with baseline acoustic response tests and other follow-on testing involving a range of isolation and damping methods. Instrumentation consisting of accelerometers, microphones, and still photography data will be collected to correlate with the analytical results.

  6. Optical properties in complex-structured nanometric quantum wells: Photoluminescence, photoluminescence excitation, and Stokes shift

    NASA Astrophysics Data System (ADS)

    Silva, A. A. P.; Vasconcellos, Áurea. R.; Luzzi, Roberto; Meneses, E. A.; Laureto, E.

    2009-10-01

    Systems in which one or more directions are in the nanometric space scale exhibit significantly some peculiar phenomena and processes. We consider here the case of nanometric quantum wells with complex structure, displaying fractal-like characteristics, which are part of semiconductor heterostructures. An extensive theoretical study of the optical properties of photoluminescence and excited photoluminescence, and then involving absorption and the question of emergence of the so-called Stokes shift that is observed in some cases are performed. The results are compared with some experimental data. This is of relevance for opening up the possibility to use optical measurements to perform a (nondestructive) quality control of samples grown under different methods and protocols.

  7. Structural dynamics verification facility study

    NASA Technical Reports Server (NTRS)

    Kiraly, L. J.; Hirchbein, M. S.; Mcaleese, J. M.; Fleming, D. P.

    1981-01-01

    The need for a structural dynamics verification facility to support structures programs was studied. Most of the industry operated facilities are used for highly focused research, component development, and problem solving, and are not used for the generic understanding of the coupled dynamic response of major engine subsystems. Capabilities for the proposed facility include: the ability to both excite and measure coupled structural dynamic response of elastic blades on elastic shafting, the mechanical simulation of various dynamical loadings representative of those seen in operating engines, and the measurement of engine dynamic deflections and interface forces caused by alternative engine mounting configurations and compliances.

  8. Performance evaluation of a novel rotational damper for structural reinforcement steel frames subjected to lateral excitations

    NASA Astrophysics Data System (ADS)

    Sanati, M.; Khadem, S. E.; Mirzabagheri, S.; Sanati, H.; Khosravieh, M. Y.

    2014-03-01

    In this study, a novel rotational damper called a Rotational Friction Viscoelastic Damper (RFVD) is introduced. Some viscoelastic pads are added to the Rotational Friction Damper (RFD) in addition to the friction discs used in this conventional device. Consequently, the amount of energy dissipated by the damper increases in low excitation frequencies. In fact, the input energy to the structure is simultaneously dissipated in the form of friction and heat by frictional discs and viscoelastic pads. In order to compare the performance of this novel damper with the earlier types, a set of experiments were carried out. According to the test results, the RFVD showed a better performance in dissipating input energy to the structure when compared to the RFD. The seismic behavior of steel frames equipped with these dampers was also numerically evaluated based on a nonlinear time history analysis. The numerical results verified the performance of the dampers in increasing the energy dissipation and decreasing the energy input to the structural elements. In order to achieve the maximum dissipated energy, the dampers need to be installed in certain places called critical points in the structure. An appropriate approach is presented to properly find these points. Finally, the performance of the RFVDs installed at these critical points was investigated in comparison to some other configurations and the validity of the suggested method in increasing the energy dissipation was confirmed.

  9. Effect of structure and size on the excited states dynamics of CaArn clusters

    NASA Astrophysics Data System (ADS)

    Plata, Jose J.; Heitz, Marie-Catherine; Spiegelman, Fernand

    2013-01-01

    The time-resolved photoelectron spectra, probing the non-adiabatic dynamics of CaAr n clusters excited by a pump pulse in the vicinity of the 4 s4 p 1P line of calcium, are simulated. The simulations involve Diatomics-In-Molecules modelling of the excited electronic structure, excited states dynamics with electronic transitions, and classical approximations to derive the time-resolved photoelectron spectra. The oscillations in the time-dependence of the spectra, associated with the relative motion of calcium with respect to the argon cluster, and the corresponding nonadiabatic relaxation processes are analysed according to cluster size ( n ≈ 55 and 147), structure (icosahedral versus cuboctahedral shape) and local environment (substitution versus surface deposition of calcium, surface type).

  10. Hedgehog excitations in double-exchange magnetism: Energetics and electronic structure

    NASA Astrophysics Data System (ADS)

    Pekker, David; Goldbart, Paul; Salamon, Myron; Abanov, Alexander

    2004-03-01

    Topological hedgehog excitations of the magnetic state are believed to play an important role in the three-dimensional ferromagnet-to-paramagnet phase transition. This is true not only in Heisenberg magnets but also in double-exchange magnets, for which the transition is accompanied by a metal-insulator transition. The energetics and electronic structure of hedgehog excitations in double-exchange systems are investigated using a model in which the electrons move through a lattice of classical spins, to which they are coupled via Hund's Rule interactions. The core energy of hedgehog excitations is determined, as is the extent to which charge is expelled from the hedgehog cores. In settings involving pairs of hedgehogs, the manner in which the electronic energetics determines the magnetic structure is explored variationally, especially in the region between the hedgehogs.

  11. Donor-Acceptor Conjugated Linear Polyenes: A Study of Excited State Intramolecular Charge Transfer, Photoisomerization and Fluorescence Probe Properties.

    PubMed

    Hota, Prasanta Kumar; Singh, Anil Kumar

    2014-07-27

    Numerous studies of donor-acceptor conjugated linear polyenes have been carried out with the goal to understand the exact nature of the excited state electronic structure and dynamics. In this article we discuss our endeavours with regard to the excited state intramolecular charge transfer, photoisomerization and fluorescence probe properties of various donor-acceptor substituted compounds of diphenylpolyene [Ar(CH = CH) n Ar] series and ethenylindoles.

  12. On the glitches in the force transmitted by an electrodynamic exciter to a structure

    NASA Technical Reports Server (NTRS)

    Rao, Dantam K.

    1987-01-01

    Around resonance, the force transmitted by an exciter into a structure will be smaller or greater than a reference force generated by its coils due to electromechanical interaction. A simple analysis is presented which reveals how this phenomenon of force drop-off is controlled by three factors. The first factor, called Armature Mass Factor, describes a purely mechanical interaction between the structure and the exciter. The electromechanical energy conversion and its interaction with the structure yields two additional factors, called Electrical Resistance and Electrical Inductance Factors. They describe the effects of coil resistance, inductance and magnetic field strength relative to structural damping and stiffness. Present analysis indicates that, under proper circumstances, more than 90 percent of the force drop-off can be eliminated if armature-to-structure mass ratio is smaller or equal to half of modal loss factor.

  13. Modeling an Excitable Biosynthetic Tissue with Inherent Variability for Paired Computational-Experimental Studies

    PubMed Central

    Kim, Jong M.; Kirkton, Robert D.; Bursac, Nenad; Henriquez, Craig S.

    2017-01-01

    To understand how excitable tissues give rise to arrhythmias, it is crucially necessary to understand the electrical dynamics of cells in the context of their environment. Multicellular monolayer cultures have proven useful for investigating arrhythmias and other conduction anomalies, and because of their relatively simple structure, these constructs lend themselves to paired computational studies that often help elucidate mechanisms of the observed behavior. However, tissue cultures of cardiomyocyte monolayers currently require the use of neonatal cells with ionic properties that change rapidly during development and have thus been poorly characterized and modeled to date. Recently, Kirkton and Bursac demonstrated the ability to create biosynthetic excitable tissues from genetically engineered and immortalized HEK293 cells with well-characterized electrical properties and the ability to propagate action potentials. In this study, we developed and validated a computational model of these excitable HEK293 cells (called “Ex293” cells) using existing electrophysiological data and a genetic search algorithm. In order to reproduce not only the mean but also the variability of experimental observations, we examined what sources of variation were required in the computational model. Random cell-to-cell and inter-monolayer variation in both ionic conductances and tissue conductivity was necessary to explain the experimentally observed variability in action potential shape and macroscopic conduction, and the spatial organization of cell-to-cell conductance variation was found to not impact macroscopic behavior; the resulting model accurately reproduces both normal and drug-modified conduction behavior. The development of a computational Ex293 cell and tissue model provides a novel framework to perform paired computational-experimental studies to study normal and abnormal conduction in multidimensional excitable tissue, and the methodology of modeling variation can be

  14. Plasmon-mediated synthesis of silver cubes with unusual twinning structures using short wavelength excitation.

    PubMed

    Personick, Michelle L; Langille, Mark R; Zhang, Jian; Wu, Jinsong; Li, Shuyou; Mirkin, Chad A

    2013-06-10

    The plasmon-mediated synthesis of silver nanoparticles is a versatile synthetic method which leverages the localized surface plasmon resonance (LSPR) of nanoscale silver to generate particles with non-spherical shapes and control over dimensions. Herein, a method is reported for controlling the twinning structure of silver nanoparticles, and consequently their shape, via the plasmon-mediated synthesis, solely by varying the excitation wavelength between 400, 450, and 500 nm, which modulates the rate of Ag⁺ reduction. Shorter, higher energy excitation wavelengths lead to faster rates of reaction, which in turn yield structures containing a greater number of twin boundaries. With this method, silver cubes can be synthesized using 450 nm excitation, which represents the first time this shape has been realized by a plasmon-mediated synthetic approach. In addition, these cubes contain an unusual twinning structure composed of two intersecting twin boundaries or multiple parallel twin boundaries. With respect to their twinning structure, these cubes fall between planar-twinned and multiply twinned nanoparticles, which are synthesized using 500 and 400 nm excitation, respectively.

  15. Theoretical Studies of Chemical Reactions following Electronic Excitation

    NASA Technical Reports Server (NTRS)

    Chaban, Galina M.

    2003-01-01

    The use of multi-configurational wave functions is demonstrated for several processes: tautomerization reactions in the ground and excited states of the DNA base adenine, dissociation of glycine molecule after electronic excitation, and decomposition/deformation of novel rare gas molecules HRgF. These processes involve bond brealung/formation and require multi-configurational approaches that include dynamic correlation.

  16. Optically excited structural transition in atomic wires on surfaces at the quantum limit.

    PubMed

    Frigge, T; Hafke, B; Witte, T; Krenzer, B; Streubühr, C; Samad Syed, A; Mikšić Trontl, V; Avigo, I; Zhou, P; Ligges, M; von der Linde, D; Bovensiepen, U; Horn-von Hoegen, M; Wippermann, S; Lücke, A; Sanna, S; Gerstmann, U; Schmidt, W G

    2017-03-29

    Transient control over the atomic potential-energy landscapes of solids could lead to new states of matter and to quantum control of nuclear motion on the timescale of lattice vibrations. Recently developed ultrafast time-resolved diffraction techniques combine ultrafast temporal manipulation with atomic-scale spatial resolution and femtosecond temporal resolution. These advances have enabled investigations of photo-induced structural changes in bulk solids that often occur on timescales as short as a few hundred femtoseconds. In contrast, experiments at surfaces and on single atomic layers such as graphene report timescales of structural changes that are orders of magnitude longer. This raises the question of whether the structural response of low-dimensional materials to femtosecond laser excitation is, in general, limited. Here we show that a photo-induced transition from the low- to high-symmetry state of a charge density wave in atomic indium (In) wires supported by a silicon (Si) surface takes place within 350 femtoseconds. The optical excitation breaks and creates In-In bonds, leading to the non-thermal excitation of soft phonon modes, and drives the structural transition in the limit of critically damped nuclear motion through coupling of these soft phonon modes to a manifold of surface and interface phonons that arise from the symmetry breaking at the silicon surface. This finding demonstrates that carefully tuned electronic excitations can create non-equilibrium potential energy surfaces that drive structural dynamics at interfaces in the quantum limit (that is, in a regime in which the nuclear motion is directed and deterministic). This technique could potentially be used to tune the dynamic response of a solid to optical excitation, and has widespread potential application, for example in ultrafast detectors.

  17. [Selective excitation spectra and energy level structure of Dy3+:ThO2 crystal].

    PubMed

    Yin, M; Krupa, J C

    2001-08-01

    Dy3+:ThO2 crystal was grown by the flux technique for the first time. The emission spectra, excitation spectra and fluorescence decay curves were measured and discussed. By using emission spectra obtained under selective dye laser excitation at 12 K, together with the crystal-field theory, the site symmetry of Dy3+ ions in ThO2 was determined as C3 nu and its energy level structure was tabulated. The lifetime of radiative level 4F9/2 was also determined as 0.40 ms.

  18. Structure and conformational dynamics of molecules in the excited electronic states: theory and experiment

    NASA Astrophysics Data System (ADS)

    Godunov, I. A.; Bataev, V. A.; Maslov, D. V.; Yakovlev, N. N.

    2016-12-01

    The structure of conformational non-rigid molecules in the excited electronic states are investigated by joint theoretical and experimental methods. The theoretical part of work consist of two stages. In first stage the ab initio quantum-chemical calculations are carried out using high level methods. In second stage the vibrational problems of the various dimensions are solved by variational method for vibrations of large amplitude. In experimental part of work the vibronic spectra are investigated: gas-phase absorption and also, fluorescence excitation spectra of jet-cooled molecules. Some examples are considered.

  19. Electronic and structural properties of low-lying excited states of vitamin B12.

    PubMed

    Lodowski, Piotr; Jaworska, Maria; Kornobis, Karina; Andruniów, Tadeusz; Kozlowski, Pawel M

    2011-11-17

    Time-dependent density functional theory (TD-DFT) has been applied to explore electronically excited states of vitamin B(12) (cyanocobalamin or CNCbl). To explain why the Co-C bond in CNCbl does not undergo photodissociation under conditions of simple photon excitation, electronically excited states have been computed along the Co-C(CN) stretched coordinate. It was found that the repulsive (3)(σ(Co-C) → σ*(Co-C)) triplet state drops in energy as the Co-C(CN) bond lengthens, but it does not become dissociative. Low-lying excited states were also computed as function of two axial bond lengths. Two energy minima have been located on the S(1)/CNCbl, as well as T(1)/CNCbl, surfaces. The full geometry optimization was carried out for each minimum and electronic properties associated with each optimized structure were analyzed in details. One minimum was described as excitation having mixed ππ*/MLCT (metal-to-ligand charge transfer) character, while the second as ligand-to-metal charge transfer (LMCT) transition. Neither of them, however, can be viewed as pure MLCT or LMCT transitions since additional excitation to or from σ-bonds (SB) of N-Co-C unit have also noticeable contributions. Inclusion of solvent altered the character of one of the excitations from ππ*/MLCT/SBLCT to ππ*/LMCT/LSBCT-type, and therefore, both of them gained significant contribution from LMCT/LSBCT transition. Finally, the nature of S(1) electronic state has been comparatively analyzed in CNCbl and MeCbl cobalamins.

  20. Second harmonic excitation spectroscopy in studies of Fano-type coupling in plasmonic arrays (Presentation Recording)

    NASA Astrophysics Data System (ADS)

    Walsh, Gary F.; Trevino, Jacob T.; Pecora, Emanuele Francesco; Dal Negro, Luca

    2015-09-01

    Scattering by plasmon resonances of metallic nanoparticles can be tailored by particle material, size, shape, and local as well as long-range order. In this presentation we discuss a series of experiments in which long-range Fano-type coupling between grating resonances and localized surface palsmon (LSP) resonances were studied using second harmonic excitation (SH-E) spectroscopy. By tuning the excitation wavelength of a femtosecond laser and measuring the relative second harmonic (SH) signal we demonstrated that when long-range grating resonances spectrally overlap with those of the LSPs, electromagnetic field enhancement occurs on the surface of the nanoparticles leading to an increase in nonlinear scattering. This effect has been demonstrated for periodic arrays of monomers and dimers, bi-periodic antenna arrays for multi-spectral focusing to a single point, and chirped nanoparticle structures for broadband field enhancement. Results are supported by finite difference time domain simulations showing that electromagnetic fields are enhanced close on the surface of the nanoparticles when long-range structural resonances are excited. These studies have revealed design principles for engineering the interplay of photonic and plasmonic coupling for future linear and nonlinear plasmonic devices.

  1. Theoretical Studies on Excitation Energy Fluctuations of Pigments in a Light-Harvesting Complex

    NASA Astrophysics Data System (ADS)

    Higashi, Masahiro; Saito, Shinji

    2014-03-01

    Excitation energy fluctuations of pigments in light-harvesting complexes play an important role in the excitation energy transfer dynamics. It is considered that protein environment controls the excitation energy fluctuation to maximize the efficiency of excitation energy transfer. However, the detailed mechanism is still unknown. The high computational cost of reliable electronic structure calculations for excited states prevents us from carrying out a large number of sampling needed to evaluate the excitation energy fluctuations. To overcome this difficulty, we develop a new method called molecular mechanics with Shepard interpolation corrections (MMSIC), which enable us to generate potential energy surfaces for pigments in light-harvesting complexes efficiently. We illustrate the new method by application to bacteriochlorophyll a pigments in the Fenna-Matthews-Olson complex. The MMSIC calculations are more than a million times faster than the direct electronic structure calculations, and the calculated results are in good agreement with the experimental results.

  2. Dynamics of Excited States for Fluorescent Emitters with Hybridized Local and Charge-Transfer Excited State in Solid Phase: A QM/MM Study.

    PubMed

    Fan, Jianzhong; Cai, Lei; Lin, Lili; Wang, Chuan-Kui

    2016-12-01

    The highly efficient organic light-emitting diodes (OLEDS) based on fluorescent emitters with hybridized local and charge-transfer (HLCT) excited state have attracted great attention recently. The excited-state dynamics of the fluorescent molecule with consideration of molecular interaction are studied using the hybrid quantum mechanics/molecular mechanics method. The results show that, in solid state, the internal conversion rate (KIC) between the first singlet excited state (S1) and the ground state (S0) is smaller than the fluorescent rate (Kr), while in gas phase KIC is much larger than Kr. By analyzing the Huang-Rhys (HR) factor and reorganization energy (λ), we find that these two parameters in solid state are much smaller than those in gas phase due to the suppression of the vibration modes in low-frequency regions (<200 cm(-1)) related with dihedral angles between donor and acceptor groups. This is further demonstrated by the geometrical analysis that variation of the dihedral angle between geometries of S1 and S0 is smaller in solid state than that in gas phase. Moreover, combining the dynamics of the excited states and the adiabatic energy structures calculated in solid state, we illustrate the suggested "hot-exciton" mechanism of the HLCT emitters in OLEDs. Our work presents a rational explanation for the experimental results and demonstrates the importance of molecular interaction for theoretical simulation of the working principle of OLEDs.

  3. Vibrational structure of the S 2 (1B u) excited state of diphenyloctatetraene observed by femtosecond stimulated Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Kukura, Philipp; McCamant, David W.; Davis, Paul H.; Mathies, Richard A.

    2003-11-01

    Femtosecond time-resolved stimulated Raman spectroscopy (FSRS) is used to study the vibrational structure and dynamics of the S 2 state of diphenyloctatetraene. Strong vibrational features at 1184, 1259 and 1578 cm -1 whose linewidths are determined by the S 2 electronic lifetime are observed at early times after photoexcitation at 397 nm. Kinetic analysis of the integrated Raman intensities as well as the transient absorption reveals an exponential decay of the S 2 state on the order of 100 fs. These results demonstrate the ability of FSRS to study the vibrational structure of excited state and chemical reaction dynamics on the femtosecond timescale.

  4. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    SciTech Connect

    Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; Zu, X. T.; Li, Sean

    2015-02-09

    In this study, the response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations.

  5. Flight and analytical investigations of a structural mode excitation system on the YF-12A airplane

    NASA Technical Reports Server (NTRS)

    Goforth, E. A.; Murphy, R. C.; Beranek, J. A.; Davis, R. A.

    1987-01-01

    A structural excitation system, using an oscillating canard vane to generate force, was mounted on the forebody of the YF-12A airplane. The canard vane was used to excite the airframe structural modes during flight in the subsonic, transonic, and supersonic regimes. Structural modal responses generated by the canard vane forces were measured at the flight test conditions by airframe-mounted accelerometers. Correlations of analytical and experimental aeroelastic results were made. Doublet lattice, steady state double lattice with uniform lag, Mach box, and piston theory all produced acceptable analytical aerodynamic results within the restrictions that apply to each. In general, the aerodynamic theory methods, carefully applied, were found to predict the dynamic behavior of the YF-12A aircraft adequately.

  6. Magnetic structures and excitations in CePd2(Al,Ga)2 series: Development of the "vibron" states

    NASA Astrophysics Data System (ADS)

    Klicpera, M.; Boehm, M.; Doležal, P.; Mutka, H.; Koza, M. M.; Rols, S.; Adroja, D. T.; Puente Orench, I.; Rodríguez-Carvajal, J.; Javorský, P.

    2017-02-01

    CePd2Al2 -xGax compounds crystallizing in the tetragonal CaBe2Ge2 -type structure (space group P 4 /n m m ) and undergoing a structural phase transition to an orthorhombic structure (C m m e ) at low temperatures were studied by means of neutron scattering. The amplitude-modulated magnetic structure of CePd2Al2 is described by an incommensurate propagation vector k ⃗=(δx,1/2 +δy,0 ) with δx=0.06 and δy=0.04 . The magnetic moments order antiferromagnetically within the a b planes stacked along the c axis and are arranged along the direction close to the orthorhombic a axis with a maximum value of 1.5(1) μB/Ce3 +. CePd2Ga2 reveals a magnetic structure composed of two components: the first is described by the propagation vector k1⃗=(1/2 ,1/2 ,0 ) , and the second one propagates with k2⃗=(0 ,1/2 ,0 ) . The magnetic moments of both components are aligned along the same direction—the orthorhombic [100] direction—and their total amplitude varies depending on the mutual phase of magnetic moment components on each Ce site. The propagation vectors k1⃗ and k2⃗ describe also the magnetic structure of substituted CePd2Al2 -xGax compounds, except the one with x =0.1 .CePd2Al1.9Ga0.1 with magnetic structure described by k ⃗ and k1⃗ stays on the border between pure CePd2Al2 and the rest of the series. Determined magnetic structures are compared with other Ce 112 compounds. Inelastic neutron scattering experiments disclosed three nondispersive magnetic excitations in the paramagnetic state of CePd2Al2 , while only two crystal field (CF) excitations are expected from the splitting of ground state J =5/2 of the Ce3 + ion in a tetragonal/orthorhombic point symmetry. Three magnetic excitations at 1.4, 7.8, and 15.9 meV are observed in the tetragonal phase of CePd2Al2 . A structural phase transition to an orthorhombic structure shifts the first excitation up to 3.7 meV, while the other two excitations remain at almost the same energy. The presence of an additional

  7. Band-structure-based collisional model for electronic excitations in ion-surface collisions

    SciTech Connect

    Faraggi, M.N.; Gravielle, M.S.; Alducin, M.; Silkin, V.M.; Juaristi, J.I.

    2005-07-15

    Energy loss per unit path in grazing collisions with metal surfaces is studied by using the collisional and dielectric formalisms. Within both theories we make use of the band-structure-based (BSB) model to represent the surface interaction. The BSB approach is based on a model potential and provides a precise description of the one-electron states and the surface-induced potential. The method is applied to evaluate the energy lost by 100 keV protons impinging on aluminum surfaces at glancing angles. We found that when the realistic BSB description of the surface is used, the energy loss obtained from the collisional formalism agrees with the dielectric one, which includes not only binary but also plasmon excitations. The distance-dependent stopping power derived from the BSB model is in good agreement with available experimental data. We have also investigated the influence of the surface band structure in collisions with the Al(100) surface. Surface-state contributions to the energy loss and electron emission probability are analyzed.

  8. Fine structure of a resonantly excited p -shell exciton in a CdTe quantum dot

    NASA Astrophysics Data System (ADS)

    Smoleński, T.; Kazimierczuk, T.; Goryca, M.; Wojnar, P.; Kossacki, P.

    2016-05-01

    We present a polarization-resolved photoluminescence excitation study of the absorption spectrum of a p -shell neutral exciton in a single CdTe/ZnTe quantum dot. We find that the fine structure of the p -shell exciton is completely analogous to the fine structure of the s -shell exciton, including the selection rules and the effects of a magnetic field applied in Faraday and Voigt configurations. The energy spectrum of the p -shell exciton is found to be well described by introducing respective isotropic and anisotropic constants of the exchange interaction between a p -shell electron and a p -shell hole. The typical values of these exchange constants averaged over several randomly selected quantum dots yield δ0p p=(0.92 ±0.16 ) meV and δ1p p=(0.58 ±0.25 ) meV. Additionally, we demonstrate that the nonresonant relaxation of the p -shell exciton conserves the exciton spin to a very high degree for both bright and dark exciton configurations.

  9. The transverse velocity and excitation structure of the HH 110 jet

    NASA Astrophysics Data System (ADS)

    Riera, A.; López, R.; Raga, A. C.; Estalella, R.; Anglada, G.

    2003-03-01

    We present long-slit spectroscopic observations of the HH 110 jet obtained with the 4.2 m William Herschel Telescope. We have obtained for the first time, spectra for slit positions along and across the jet axis (at the position of knots B, C, I, J and P) to search for the observational signatures of entrainment and turbulence by studying the kinematics and the excitation structure. We find that the HH 110 flow accelerates from a velocity of 35 km s-1 in knot A up to 110 km s-1 in knot P. We find some systematic trends for the variation of the emission line ratios along the jet. No clear trends for the variation of the radial velocity are seen across the width of the jet beam. The cross sections of the jet show complex radial velocity and line emission structures which differ quite strongly from each other. Based on observations made with the 4.2 m William Herschel Telescope operated on La Palma by the Issac Newton Group of Telescopes at the Observatorio del Roque de los Muchachos of the Instituto de Astrofísica de Canarias.

  10. Infrared/ultraviolet quadruple resonance spectroscopy to investigate structures of electronically excited states

    SciTech Connect

    Weiler, M.; Bartl, K.; Gerhards, M.

    2012-03-21

    Molecular beam investigations in combination with IR/UV spectroscopy offer the possibility to obtain structural information on isolated molecules and clusters. One of the demanding tasks is the discrimination of different isomers, e.g., by the use of isomer specific UV excitations. If this discrimination fails due to overlaying UV spectra of different isomers, IR/IR methods offer another possibility. Here, we present a new IR/UV/IR/UV quadruple resonance technique to distinguish between different isomers especially in the electronically excited state. Due to the IR spectra, structural changes and photochemical pathways in excited states can be assigned and identified. The method is applied to the dihydrated cluster of 3-hydroxyflavone which has been investigated as photochemically relevant system and proton wire model in the S{sub 1} state. By applying the new IR/UV/IR/UV technique, we are able to show experimentally that both in the electronic ground (S{sub 0}) and the electronically excited state (S{sub 1}) two isomers have to be assigned.

  11. Possible Itinerant Moment Contributions to the Magnetic Excitations in Gd, Studied by Neutron Spectroscopy

    NASA Astrophysics Data System (ADS)

    Granroth, G. E.; Aczel, A. A.; Fernandez-Baca, J. A.; Nagler, S. E.

    2013-03-01

    Many experimental features in magnetic superconductors are also present when these complex materials are in the normal state. Therefore studies of simpler itinerant magnets may help provide understanding of these phenomena. We chose to study Gd as it is has an ~ 0 . 6μB itinerant moment in addition to a ~ 7 . 0μB localized moment. The SEQUOIA spectrometer, at the Spallation Neutron Source at Oak Ridge National Laboratory, was used in fine resolution mode with Ei=50 meV neutrons, to measure the magnetic excitations in a 12 gm 160Gd single crystal. The crystal was mounted with the h 0 l plane horizontal and rotated around the vertical axis to map out the excitations. The measured magnetic structure factor for the acoustic modes in the hh 0 direction has an intensity step at h ~ 0 . 3 . Electronic band structure calculations (W. M. Temmerman and P. A. Sterne, J. Phys: Condes. Matter,2, 5529 (1990)) show this Q position to be near several band crossings of the Fermi surface. A detailed analysis, including instrumental resolution, is presented to clarify any relationship between the magnetic structure factor and the electronic band structure. This work was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy.

  12. Magnetic Excitations in the Nearly Localized, Itinerant Magnet Gd, Studied by Neutron Spectroscopy

    NASA Astrophysics Data System (ADS)

    Graroth, G. E.; Aczel, A. A.; Fernandez-Baca, J. A.; Nagler, S. E.

    2012-02-01

    Many of the current questions about magnetic superconductors are present when these complex materials are in the normal state. Therefore studies of simpler itinerant magnets may help provide understanding of these phenomena. We chose to study an Itinerant magnet near to the fully localized limit. The system of choice, Gd has a total moment size of ˜7.6 μB of which ˜0.6μB of that is itinerant. We used the SEQUOIA spectrometer, at the Spallation Neutron Source at Oak Ridge National Laboratory, to measure the magnetic excitations in a 12 gm ^160Gd single crystal. The fine resolution Fermi chopper was spun at 360 Hz and phased for Ei = 50 meV. The crystal was mounted with the h0l plane horizontal and then rotated around the vertical axis in 1^o steps. This method, and the large out of plane detector coverage of SEQUOIA, provided continuous coverage of a large region of reciprocal space allowing us to map the magnetic excitations. This map provides a measured structure factor for comparison to spin wave models with and without itinerancy effects. There measurements also more clearly resolve the excitations along the h00 direction than in previous studies (J. W. Cable, R. M. Nicklow and N. Wakabayashi Phys. Rev. B 32, 1710 (1985)).

  13. Dynamics of the higher lying excited states of cyanine dyes. An ultrafast fluorescence study.

    PubMed

    Guarin, Cesar A; Villabona-Monsalve, Juan P; López-Arteaga, Rafael; Peon, Jorge

    2013-06-20

    The electronic relaxation dynamics of the second singlet excited states of several cyanine dyes was studied through the femtosecond fluorescence up-conversion technique. Our interest in these molecules comes from the potential applications of systems with upper excited singlet states with a long lifetime, which can include electron and energy transfer from the higher lying singlets after one- or two-photon absorption. We studied three series of cyanines with 4-quinolyl, 2-quinolyl, or benzothiazolyl type end groups, each with varying sp(2) carbon conjugation lengths in the methinic bridge. The dynamics after electronic excitation to singlet states above the fluorescent state vary significantly as a function of cyanine structure and conjugation length. In particular, for the 4-quinolyl series the cyanine with an intermediate conjugation length (three methinic carbons) has the slowest S2 decays with lifetimes of 5.4 ps in ethanol and 6.6 ps in ethylene glycol. On the other hand, we observed that the 2-quinolyl family has S2 decay times in the subpicosecond range independent of the conjugation length between the end groups. The slowest internal conversion was observed for the benzothiazolyl type cyanine with five methinic carbons, with an S2 lifetime of 17.3 ps in ethanol. For the planar cyanines of this study we observed for the first time a clear systematic trend in the S2 decay times which closely follow the energy gap law. It was also demonstrated that a slow S2 decay is as well observed upon excitation through degenerate two-photon absorption with near-IR pulses. The present study isolates the most important variables for the design of cyanines with long S2 lifetimes.

  14. Characteristics of Excitable Dog Behavior Based on Owners’ Report from a Self-Selected Study

    PubMed Central

    Shabelansky, Anastasia; Dowling-Guyer, Seana

    2016-01-01

    Simple Summary This study provides information about owners’ experiences with their dogs’ excitable behavior. We found that certain daily scenarios tended to prompt excitable behavior. The majority of owners in this self-selected sample were very frustrated with their excitable dog. Many dogs in the sample had other behavior problems. Abstract Past research has found that excitable dog behavior is prevalent among sheltered and owned dogs and many times is a reason for canine relinquishment. In spite of its prevalence in the canine population, excitable behavior is relatively unstudied in the scientific literature. The intent of this research was to understand the experience of owners of excitable dogs through the analysis of self-administered online questionnaires completed by owners as part of another study. We found that certain daily scenarios tended to prompt excitable behavior, with excitability most common when the owner or other people came to the dog’s home. All owners experienced some level of frustration with their dog’s excitable behavior, with the majority being very frustrated. Many dogs in the sample had other behavior problems, with disobedient, destructive, chasing and barking behaviors being the most commonly reported. Other characteristics of excitable dogs also are discussed. Although the ability to generalize from these results is likely limited, due to targeted recruitment and selection of owners of more excitable dogs, this research provides valuable insights into the owner’s experience of excitable behavior. We hope this study prompts more research into canine excitable behavior which would expand our understanding of this behavior and help behaviorists, veterinarians, and shelters develop tools for managing it, as well as provide better education to owners of excitable dogs. PMID:26999222

  15. Excitation study of the Lageos-derived Chandler wobble

    NASA Technical Reports Server (NTRS)

    Gross, R. S.; Chao, B. F.

    1985-01-01

    Euler (1765) has deduced that any nonspherical rigid body which is rotating about some axis that is not its principal moment of inertia axis will experience a wobble as it rotates. The earth's wobble predicted by Euler was actually detected by Chandler (1891). The present paper is concerned with this wobble which is now known as the Chandler wobble. The Chandler wobble has now been under observation for more than 80 years. During part of this time, the amplitude of the wobble has actually been seen to grow. It follows that there must be some mechanisms operating to maintain (or excite) the Chandler wobble preventing it from decaying. Possible excitation mechanisms considered include earthquakes and meteorological variations. In this paper, an analysis is conducted of Lageos polar motion data for the period 1977-1983 to find out what can be learned from these data about the excitation mechanisms.

  16. Low-ionization structures in planetary nebulae - I. Physical, kinematic and excitation properties

    NASA Astrophysics Data System (ADS)

    Akras, Stavros; Gonçalves, Denise R.

    2016-01-01

    Though the low-ionization small-scale structures (LISs) such as knots, filaments and jets of planetary nebulae (PNe) are known for ˜30 yr, some of their observational properties are not well established. In consequence, our ability to include them in the wider context of the formation and evolution of PNe is directly affected. Why most structures have lower densities than the PN shells hosting them? Is their intense emission in low-ionization lines the key to their main excitation mechanism? Therefore, if considered altogether, can LISs line ratios, chemical abundances and kinematics enlighten the interplay between the different excitation and formation processes? Here we present a spectroscopic analysis of five PNe that possess LISs confirming that all nebular components have comparable electron temperatures, whereas the electron density is systematically lower in LISs than in the surrounding nebula. Chemical abundances of LISs versus other PN components do not show significant differences as well. By using diagnostic diagrams from shock models, we demonstrate that LISs' main excitation is due to shocks, whereas the other components are mainly photoionized. We also propose new diagnostic diagrams involving a few emission lines ([N II], [O III], [S II]) and log(fshocks/f*), where fshocks and f* are the ionization photon fluxes due to the shocks and the central star ionizing continuum, respectively. A robust relation differentiating the structures is found, with the shock-excited clearly having log(fshocks/f*) > -1; while the photoionized structures have log(fshocks/f*) < -2. A transition zone, with -2 < log(fshocks/f*) < -1, where both mechanisms are equally important, is also defined.

  17. Excitation rate and background measurements during LIF studies on krypton

    NASA Astrophysics Data System (ADS)

    Whitehead, C. A.; Cannon, B. D.; Wacker, J. F.

    1993-04-01

    The Krypton Isotope Laser Analysis (KILA) method is being developed at the Pacific Northwest Laboratory (PNL) to measure Kr-85 concentrations in small air samples. The technique uses high-resolution lasers to excite individual isotopes of krypton specifically to induce Kr-85 to fluorescence for detection by optical means. Production of krypton metastables via two-photon excitation to the 2p(sub 6) state has been shown to be 0.15% efficient in 0.13 mTorr of krypton--sufficiently high to demonstrate overall feasibility of the KILA method. Since this goal was met, focus has been directed toward development of a working vacuum ultraviolet (VUV) fluorescence detection system and toward understanding the VUV background. This report describes the progress made in these two areas. The second step of the KILA process is to optically pump all except the Kr-85 isotopes from the metastable state back to the ground state using laser-induced fluorescence (LIF). The rate of this process and the VUV background afterward will determine the sensitivity and selectivity of the KILA approach. De-excitation of the metastable population was accomplished via one-photon absorption of a continuous-wave (c-w) laser to the 2p(sub 8) energy level. Non-isotopically selective de-excitation rates as high as 5 x 10(exp 5)/sec have been measured, yielding a signal-to-background ratio of g reater than 10(exp 6). The lifetime of the metastables is 1.2 msec in 200 mTorr of neon--much longer than the time required to de-excite krypton metastables and to detect fluorescence produced by Kr-85. After attaining these high de-excitation rates, a gated VUV detection system was built with a dynamic range large enough to measure a small background following de-excitation of large metastable populations. Future experiments will focus on reducing the background level by another 2-3 orders of magnitude and perfecting the isotopically selective de-excitation technique with known samples.

  18. Excitation rate and background measurements during LIF studies on krypton

    SciTech Connect

    Whitehead, C.A.; Cannon, B.D.; Wacker, J.F.

    1993-04-01

    The Krypton Isotope Laser Analysis (KILA) method is being developed at the Pacific Northwest Laboratory (PNL) to measure [sup 85]Kr concentrations in small air samples. The technique uses high-resolution lasers to excite individual isotopes of krypton specifically to induce [sup 85]Kr to fluorescence for detection by optical means. Production of krypton metastables via two-photon excitation to the 2p[sub 6] state has been shown to be 0.15% efficient in 0.13 mTorr of krypton--sufficiently high to demonstrate overall feasibility of the KILA method. Since this goal was met, focus has been directed toward development of a working vacuum ultraviolet (VUV) fluorescence detection system and toward understanding the VUV background. This report describes the progress made in these two areas. The second step of the KILA process is to optically pump all except the [sup 85]Kr isotopes from the metastable state back to the ground state using laser-induced fluorescence (LIF). The rate of this process and the VUV background afterward will determine the sensitivity and selectivity of the KILA approach. De-excitation of the metastable population was accomplished via one-photon absorption of a continuous-wave (c-w) laser to the 2p[sub 8] energy level. Non-isotopically selective de-excitation rates as high as 5 [times] 10[sup 5] sec[sup [minus]1] have been measured, yielding a signal-to-background ratio of >10[sup 6]. The lifetime of the metastables is 1.2 msec in 200 mTorr of neon--much longer than the time required to de-excite krypton metastables and to detect fluorescence produced by [sup 85]Kr. After attaining these high de-excitation rates, a gated VUV detection system was built with a dynamic range large enough to measure a small background following de-excitation of large metastable populations. Future experiments will focus on reducing the background level by another 2--3 orders of magnitude and perfecting the isotopically selective de-excitation technique with known samples.

  19. Excitation rate and background measurements during LIF studies on krypton

    SciTech Connect

    Whitehead, C.A.; Cannon, B.D.; Wacker, J.F.

    1993-04-01

    The Krypton Isotope Laser Analysis (KILA) method is being developed at the Pacific Northwest Laboratory (PNL) to measure {sup 85}Kr concentrations in small air samples. The technique uses high-resolution lasers to excite individual isotopes of krypton specifically to induce {sup 85}Kr to fluorescence for detection by optical means. Production of krypton metastables via two-photon excitation to the 2p{sub 6} state has been shown to be 0.15% efficient in 0.13 mTorr of krypton--sufficiently high to demonstrate overall feasibility of the KILA method. Since this goal was met, focus has been directed toward development of a working vacuum ultraviolet (VUV) fluorescence detection system and toward understanding the VUV background. This report describes the progress made in these two areas. The second step of the KILA process is to optically pump all except the {sup 85}Kr isotopes from the metastable state back to the ground state using laser-induced fluorescence (LIF). The rate of this process and the VUV background afterward will determine the sensitivity and selectivity of the KILA approach. De-excitation of the metastable population was accomplished via one-photon absorption of a continuous-wave (c-w) laser to the 2p{sub 8} energy level. Non-isotopically selective de-excitation rates as high as 5 {times} 10{sup 5} sec{sup {minus}1} have been measured, yielding a signal-to-background ratio of >10{sup 6}. The lifetime of the metastables is 1.2 msec in 200 mTorr of neon--much longer than the time required to de-excite krypton metastables and to detect fluorescence produced by {sup 85}Kr. After attaining these high de-excitation rates, a gated VUV detection system was built with a dynamic range large enough to measure a small background following de-excitation of large metastable populations. Future experiments will focus on reducing the background level by another 2--3 orders of magnitude and perfecting the isotopically selective de-excitation technique with known samples.

  20. Coherent Terahertz Radiation from Multiple Electron Beams Excitation within a Plasmonic Crystal-like structure

    NASA Astrophysics Data System (ADS)

    Zhang, Yaxin; Zhou, Yucong; Gang, Yin; Jiang, Guili; Yang, Ziqiang

    2017-01-01

    Coherent terahertz radiation from multiple electron beams excitation within a plasmonic crystal-like structure (a three-dimensional holes array) which is composed of multiple stacked layers with 3 × 3 subwavelength holes array has been proposed in this paper. It has been found that in the structure the electromagnetic fields in each hole can be coupled with one another to construct a composite mode with strong field intensity. Therefore, the multiple electron beams injection can excite and efficiently interact with such mode. Meanwhile, the coupling among the electron beams is taken place during the interaction so that a very strong coherent terahertz radiation with high electron conversion efficiency can be generated. Furthermore, due to the coupling, the starting current density of this mechanism is much lower than that of traditional electron beam-driven terahertz sources. This multi-beam radiation system may provide a favorable way to combine photonics structure with electronics excitation to generate middle, high power terahertz radiation.

  1. Coherent Terahertz Radiation from Multiple Electron Beams Excitation within a Plasmonic Crystal-like structure

    PubMed Central

    Zhang, Yaxin; Zhou, Yucong; Gang, Yin; Jiang, Guili; Yang, Ziqiang

    2017-01-01

    Coherent terahertz radiation from multiple electron beams excitation within a plasmonic crystal-like structure (a three-dimensional holes array) which is composed of multiple stacked layers with 3 × 3 subwavelength holes array has been proposed in this paper. It has been found that in the structure the electromagnetic fields in each hole can be coupled with one another to construct a composite mode with strong field intensity. Therefore, the multiple electron beams injection can excite and efficiently interact with such mode. Meanwhile, the coupling among the electron beams is taken place during the interaction so that a very strong coherent terahertz radiation with high electron conversion efficiency can be generated. Furthermore, due to the coupling, the starting current density of this mechanism is much lower than that of traditional electron beam-driven terahertz sources. This multi-beam radiation system may provide a favorable way to combine photonics structure with electronics excitation to generate middle, high power terahertz radiation. PMID:28112234

  2. Magnetic excitations in (SiO 2)Co nano-composite films: Brillouin light scattering study

    NASA Astrophysics Data System (ADS)

    Stashkevich, A. A.; Roussigné, Y.; Stognij, A. I.; Novitskii, N. I.; Wurtz, G.; Zayats, A. V.; Viau, G.; Chaboussant, G.; Ott, F.; Lutsev, L. V.; Djemia, P.; Kostylev, M. P.; Belotelov, V.

    2009-04-01

    Behaviour of magnetic excitations in the Damon-Eshbach (DE) and backward volume (BV) geometries in nano-composite (SiO 2) 100-xCo x (50% at< x<80% at) films has been studied by Brillouin light scattering (BLS). It has been shown that it is the structure of Stokes/anti-Stokes BLS lines in the DE geometry that allows reliable identification of dipole-exchange spin waves (SW) and numerical estimation of the value of the effective exchange constant A eff of a super-ferromagnetic nano-granular sample ( x=80% at).

  3. Resonance of Non-Linear Systems Subjected to Multi-Parametrically Excited Structures: (Comparison Between two Methods, Response and Stability)

    NASA Astrophysics Data System (ADS)

    El-Bassiouny, A. F.; Eissa, M.

    2004-01-01

    Most mechanical systems or structures are subject to parametric or self excitations. In the present work, simultaneous principal parametric resonance of two-degree-of-freedom systems with quadratic and cubic non-linearities subject to multi-frequency parametric excitations in the presence of two-to-one internal resonance is investigated. Two approximate methods are applied to construct a set of first order, non-linear ordinary differential equations governing the modulation of the amplitudes and phases of oscillations. The applied methods are; the method of multiple time scale perturbation and the generalized synchronization methods. Steady state solutions and their stability are studied for selected values of the different parameters. The obtained results from both methods are in excellent agreement.

  4. Comparative study on atomic and molecular Rydberg-state excitation in strong infrared laser fields

    NASA Astrophysics Data System (ADS)

    Lv, Hang; Zuo, Wanlong; Zhao, Lei; Xu, Haifeng; Jin, Mingxing; Ding, Dajun; Hu, Shilin; Chen, Jing

    2016-03-01

    Rydberg-state excitation of atoms in strong infrared laser fields provides a new complementary aspect of the perspective of atom-strong field interactions. In this article, we perform an experimental and theoretical study on the corresponding process of diatomic molecules, N2 and O2. We show that neutral molecules can also survive strong 800-nm laser fields in high Rydberg states, while their behavior is remarkably different in comparison with their companion atoms, Ar and Xe. The Rydberg excitation of N2 generally behaves similarly to Ar, while that of O2 is more significantly suppressed than the ionization compared to Xe in a high intensity region, which can be understood in the frame of a semiclassical picture, together with their different structures of molecular orbitals. However, distinct quantum features in the Rydberg excitation processes that are apparently beyond the semiclassical picture have been identified, i.e., the less suppressed probability of O2 at low intensity and the oscillation behavior of the ratio between N2 and Ar, indicating that our understanding of the relevant physics is still far from complete.

  5. Enzymatic activity of alkaline phosphatase inside protein and polymer structures fabricated via multiphoton excitation.

    PubMed

    Basu, Swarna; Campagnola, Paul J

    2004-01-01

    We demonstrate micron scale control of bioactivity through the use of multiphoton excited photochemistry, where this technique has been used to cross-link three-dimensional matrixes of alkaline phosphatase, bovine serum albumin, and polyacrylamide and combinations therein. Using a fluorescence-based assay (ELF-97), the enzymatic activity has been studied using a Michaelis-Menten analysis, and we have measured the specificity constants kcat/KM for alkaline phosphatase in both the protein and polymer matrixes to be on the order of 10(5)-10(6) M(-1) s(-1)and are comparable to known literature values in other environments. It is found that the enzyme is simply entrapped in the polymer matrix, whereas it is completely covalently bound in the protein structures. The relative reaction rate of alkaline phosphatase bound to BSA with the ELF substrate was measured as a function of cross-link density and was found to decrease in the more tightly formed matrixes, indicating a decrease in the diffusion in the matrix.

  6. Influence of ligand substitution on excited state structural dynamics in Cu(I) bis-phenanthroline complexes.

    SciTech Connect

    Lockard, J. V.; Kabehie, S.; Zink, J. I.; Smolentsev, G.; Soldatov, A.; Chen, L. X.

    2010-01-01

    This study explores the influences of steric hindrance and excited state solvent ligation on the excited state dynamics of Cu{sup I} diimine complexes. Ultrafast excited state dynamics of Cu(I)bis(3,8-di(ethynyltrityl)-1,10-phenanthroline) [Cu{sup I}(detp){sub 2}]{sup +} are measured using femtosecond transient absorption spectroscopy. The steady state electronic absorption spectra and measured lifetimes are compared to those of Cu(I)bis(1,10-phenanthroline), [Cu{sup I}(phen){sub 2}]{sup +}, and Cu(I)bis(2-9-dimethyl-1,10-phenanthroline), [Cu{sup I}(dmp){sub 2}]{sup +}, model complexes to determine the influence of different substitution patterns of the phenanthroline ligand on the structural dynamics associated with the metal to ligand charge transfer excited states. Similarities between the [Cu{sup I}(detp){sub 2}]{sup +} and [Cu{sup I}(phen){sub 2}]{sup +} excited state lifetimes were observed in both coordinating and noncoordinating solvents and attributed to the lack of steric hindrance from substitution at the 2- and 9-positions. The solution-phase X-ray absorption spectra of [Cu{sup I}(detp){sub 2}]{sup +}, [Cu{sup I}(phen){sub 2}]{sup +}, and [Cu{sup I}(dmp){sub 2}]{sup +} are reported along with finite difference method calculations that are used to determine the degree of ground state dihedral angle distortion in solution and to account for the pre-edge features observed in the XANES region.

  7. Short-range ordered photonic structures of lamellae-forming diblock copolymers for excitation-regulated fluorescence enhancement

    NASA Astrophysics Data System (ADS)

    Kim, Se Hee; Kim, Ki-Se; Char, Kookheon; Yoo, Seong Il; Sohn, Byeong-Hyeok

    2016-05-01

    Photonic crystals can be represented by periodic nanostructures with alternating refractive indices, which create artificial stop bands with the appearance of colors. In this regard, nanodomains of block copolymers and the corresponding structural colors have been intensively studied in the past. However, the practical application of photonic crystals of block copolymers has been limited to a large degree because of the presence of large defects and grain boundaries in the nanodomains of block copolymers. The present study focuses on the alternative opportunity of short-range ordered nanodomains of block copolymers for fluorescence enhancement, which also has a direct relevance to the development of fluorescence sensors or detectors. The enhancement mechanism was found to be interconnected with the excitation process rather than the alternation of the decay kinetics. In particular, we demonstrate that randomly oriented, but regular grains of lamellae of polystyrene-block-polyisoprene, PS-b-PI, diblock copolymers and their blend with PS homopolymers can behave as Bragg mirrors to induce multiple reflections of the excitation source inside the photonic structures. This process in turn significantly increases the effective absorption of the given fluorophores inside the polymeric photonic structures to amplify the fluorescence signal.Photonic crystals can be represented by periodic nanostructures with alternating refractive indices, which create artificial stop bands with the appearance of colors. In this regard, nanodomains of block copolymers and the corresponding structural colors have been intensively studied in the past. However, the practical application of photonic crystals of block copolymers has been limited to a large degree because of the presence of large defects and grain boundaries in the nanodomains of block copolymers. The present study focuses on the alternative opportunity of short-range ordered nanodomains of block copolymers for fluorescence

  8. Statistical structuring theory in parametrically excitable dynamical systems with a Gaussian pump

    NASA Astrophysics Data System (ADS)

    Klyatskin, V. I.; Koshel, K. V.

    2016-03-01

    Based on the idea of the statistical topography, we analyze the problem of emergence of stochastic structure formation in linear and quasilinear problems described by first-order partial differential equations. The appearance of a parametric excitation on the background of a Gaussian pump is a specific feature of these problems. We obtain equations for the probability density of the solutions of these equations, whence it follows that the stochastic structure formation emerges with probability one, i.e., for almost every realization of the random parameters of the medium.

  9. Low-energy d-d excitations in MnO studied by resonant x-ray fluorescence spectroscopy

    SciTech Connect

    Butorin, S.M.; Guo, J.; Magnuson, M.

    1997-04-01

    Resonant soft X-ray emission spectroscopy has been demonstrated to possess interesting abilities for studies of electronic structure in various systems, such as symmetry probing, alignment and polarization dependence, sensitivity to channel interference, etc. In the present abstract the authors focus on the feasibility of resonant soft X-ray emission to probe low energy excitations by means of resonant electronic X-ray Raman scattering. Resonant X-ray emission can be regarded as an inelastic scattering process where a system in the ground state is transferred to a low excited state via a virtual core excitation. The energy closeness to a core excitation of the exciting radiation enhances the (generally) low probability for inelastic scattering at these wavelengths. Therefore soft X-ray emission spectroscopy (in resonant electronic Raman mode) can be used to study low energy d-d excitations in transition metal systems. The involvement of the intermediate core state allows one to use the selection rules of X-ray emission, and the appearance of the elastically scattered line in the spectra provides the reference to the ground state.

  10. Optimization and Validation of Rotating Current Excitation with GMR Array Sensors for Riveted Structures Inspection

    PubMed Central

    Ye, Chaofeng; Udpa, Lalita; Udpa, Satish

    2016-01-01

    In eddy current non-destructive testing of a multi-layered riveted structure, rotating current excitation, generated by orthogonal coils, is advantageous in providing sensitivity to defects of all orientations. However, when used with linear array sensors, the exciting magnetic flux density (Bx) of the orthogonal coils is not uniform over the sensor region, resulting in an output signal magnitude that depends on the relative location of the defect to the sensor array. In this paper, the rotating excitation coil is optimized to achieve a uniform Bx field in the sensor array area and minimize the probe size. The current density distribution of the coil is optimized using the polynomial approximation method. A non-uniform coil design is derived from the optimized current density distribution. Simulation results, using both an optimized coil and a conventional coil, are generated using the finite element method (FEM) model. The signal magnitude for an optimized coil is seen to be more robust with respect to offset of defects from the coil center. A novel multilayer coil structure, fabricated on a multi-layer printed circuit board, is used to build the optimized coil. A prototype probe with the optimized coil and 32 giant magnetoresistive (GMR) sensors is built and tested on a two-layer riveted aluminum sample. Experimental results show that the optimized probe has better defect detection capability compared with a conventional non-optimized coil. PMID:27649202

  11. Excitation energies of a water-bridged twisted retinal structure in the bacteriorhodopsin proton pump: a theoretical investigation.

    PubMed

    Wolter, Tino; Welke, Kai; Phatak, Prasad; Bondar, Ana-Nicoleta; Elstner, Marcus

    2013-08-14

    The first proton transfer in the bacteriorhodopsin photocycle takes place during the L → M transition. Structural details of the pre proton transfer L intermediate have been investigated using experiments and computations. Here, we assess L-state structural models by performing hybrid quantum mechanical/molecular mechanical molecular dynamics and excitation energy calculations. The computations suggest that a water-bridged twisted retinal structure gives the closest agreement with the experimental L/bR shift in the excitation energy.

  12. Optimization of a hybrid vibration absorber for vibration control of structures under random force excitation

    NASA Astrophysics Data System (ADS)

    Cheung, Y. L.; Wong, W. O.; Cheng, L.

    2013-02-01

    A recently reported design of a hybrid vibration absorber (HVA) which is optimized to suppress resonant vibration of a single degree-of-freedom (SDOF) system is re-optimized for suppressing wide frequency band vibration of the SDOF system under stationary random force excitation. The proposed HVA makes use of the feedback signals from the displacement and velocity of the absorber mass for minimizing the vibration response of the dynamic structure based on the H2 optimization criterion. The objective of the optimal design is to minimize the mean square vibration amplitude of a dynamic structure under a wideband excitation, i.e., the total area under the vibration response spectrum is minimized in this criterion. One of the inherent limitations of the traditional passive vibration absorber is that its vibration suppression is low if the mass ratio between the absorber mass and the mass of the primary structure is low. The active element of the proposed HVA helps further reduce the vibration of the controlled structure and it can provide significant vibration absorption performance even at a low mass ratio. Both the passive and active elements are optimized together for the minimization of the mean square vibration amplitude of the primary system. The proposed HVA are tested on a SDOF system and continuous vibrating structures with comparisons to the traditional passive vibration absorber.

  13. Effect of structural distortion and polarization in localization of electronic excitations in organic semiconductor materials

    NASA Astrophysics Data System (ADS)

    Nayyar, Iffat; Batista, Enrique; Tretiak, Sergei; Saxena, Avadh; Smith, Darryl; Martin, Richard

    2012-02-01

    Organic polymers find varied applications in optoelectronic devices such as solar cells, light emitting diodes and lasers. Detailed understanding of charge carrier transport by polarons and excitonic energy transfer producing singlet and triplet excitations is critical to improve their efficiency. We benchmarked the ability of current functional models to describe the spatial extent of self-trapped neutral and charged excitations for MEH-PPV owing to its superior luminescence and experimental evidence. Now we are interested in distinguishing between two distinct origins leading to localization; spatial localization of the wavefunction by itself on the undistorted geometry and localization of the wavefunction assured by distortion of the structure during its relaxation. We suggest localization is produced by electronic rearrangements and character of the functional. We also observe that different functionals place the highest occupied and lowest virtual orbitals at different positions in the energy band diagram based on their ability to predict the extent of localization of these states.

  14. Vibronic structure and coupling of higher excited electronic states in carotenoids

    NASA Astrophysics Data System (ADS)

    Krawczyk, Stanisław; Luchowski, Rafał

    2013-03-01

    Absorption spectra of all-trans carotenoids (lycopene, violaxanthin, ζ-carotene) at low temperature exhibit peculiar features in the UV range. The transition to the 11Ag+ state ('cis-band') weakens on cooling, indicating that it is induced by thermal deformations of the conjugated chain. The higher energy band has unique vibrational structure indicating the vibronic coupling of nBu with another electronic state. The electroabsorption spectra point to the electric field-induced mixing of the nBu state with the vibrational continuum of a lower-lying excited state (Fano effect). These observations widen the basis for elucidation of the vibronic coupling effects in the lower excited states.

  15. Electronic excitation transport in photosynthesis and crystal and molecular structures of porphyrin compounds

    SciTech Connect

    Yang, Shumei.

    1991-04-22

    The excitation energy transfer in three photosynthetic organism samples, Bacteriochlorophyll a-protein from Prosthecochloris aestuarii, and enriched photosystem I particles from spinach chloroplasts, have been investigated by pump-probe ultrafast spectroscopy. The isotropic photobleaching profiles were best described by two exponential decay components in one Bchl a-protein complex, and three exponential decay components in another. The experimental results from the three samples show that nonrandom chromophore orientations exist and Sauer's pebble mosaic'' model is an appropriate one for excitation transfer in these samples. The polarized pump-probe transients have been analyzed in terms of an exciton hopping model that incorporates the known geometry of the Bchl a-protein. The crystal and molecular structures of four metalloporphyrins have been determined by X-ray diffraction and molecular mechanics. 207 refs., 44 figs., 15 tabs.

  16. EEMD-MUSIC-Based Analysis for Natural Frequencies Identification of Structures Using Artificial and Natural Excitations

    PubMed Central

    Amezquita-Sanchez, Juan P.; Romero-Troncoso, Rene J.; Osornio-Rios, Roque A.; Garcia-Perez, Arturo

    2014-01-01

    This paper presents a new EEMD-MUSIC- (ensemble empirical mode decomposition-multiple signal classification-) based methodology to identify modal frequencies in structures ranging from free and ambient vibration signals produced by artificial and natural excitations and also considering several factors as nonstationary effects, close modal frequencies, and noisy environments, which are common situations where several techniques reported in literature fail. The EEMD and MUSIC methods are used to decompose the vibration signal into a set of IMFs (intrinsic mode functions) and to identify the natural frequencies of a structure, respectively. The effectiveness of the proposed methodology has been validated and tested with synthetic signals and under real operating conditions. The experiments are focused on extracting the natural frequencies of a truss-type scaled structure and of a bridge used for both highway traffic and pedestrians. Results show the proposed methodology as a suitable solution for natural frequencies identification of structures from free and ambient vibration signals. PMID:24683346

  17. EEMD-MUSIC-based analysis for natural frequencies identification of structures using artificial and natural excitations.

    PubMed

    Camarena-Martinez, David; Amezquita-Sanchez, Juan P; Valtierra-Rodriguez, Martin; Romero-Troncoso, Rene J; Osornio-Rios, Roque A; Garcia-Perez, Arturo

    2014-01-01

    This paper presents a new EEMD-MUSIC- (ensemble empirical mode decomposition-multiple signal classification-) based methodology to identify modal frequencies in structures ranging from free and ambient vibration signals produced by artificial and natural excitations and also considering several factors as nonstationary effects, close modal frequencies, and noisy environments, which are common situations where several techniques reported in literature fail. The EEMD and MUSIC methods are used to decompose the vibration signal into a set of IMFs (intrinsic mode functions) and to identify the natural frequencies of a structure, respectively. The effectiveness of the proposed methodology has been validated and tested with synthetic signals and under real operating conditions. The experiments are focused on extracting the natural frequencies of a truss-type scaled structure and of a bridge used for both highway traffic and pedestrians. Results show the proposed methodology as a suitable solution for natural frequencies identification of structures from free and ambient vibration signals.

  18. Causal feedforward control of a stochastically excited fuselage structure with active sidewall panel.

    PubMed

    Misol, Malte; Haase, Thomas; Monner, Hans Peter; Sinapius, Michael

    2014-10-01

    This paper provides experimental results of an aircraft-relevant double panel structure mounted in a sound transmission loss facility. The primary structure of the double panel system is excited either by a stochastic point force or by a diffuse sound field synthesized in the reverberation room of the transmission loss facility. The secondary structure, which is connected to the frames of the primary structure, is augmented by actuators and sensors implementing an active feedforward control system. Special emphasis is placed on the causality of the active feedforward control system and its implications on the disturbance rejection at the error sensors. The coherence of the sensor signals is analyzed for the two different disturbance excitations. Experimental results are presented regarding the causality, coherence, and disturbance rejection of the active feedforward control system. Furthermore, the sound transmission loss of the double panel system is evaluated for different configurations of the active system. A principal result of this work is the evidence that it is possible to strongly influence the transmission of stochastic disturbance sources through double panel configurations by means of an active feedforward control system.

  19. Excitation Dependent Phosphorous Property and New Model of the Structured Green Luminescence in ZnO.

    PubMed

    Ye, Honggang; Su, Zhicheng; Tang, Fei; Wang, Mingzheng; Chen, Guangde; Wang, Jian; Xu, Shijie

    2017-02-02

    The copper induced green luminescence (GL) with two sets of fine structures in ZnO crystal has been found for several decades (i.e., R. Dingle, Phys. Rev. Lett. 23, 579 (1969)), but the physical origin of the doublet still remains as an open question up to now. In this paper, we provide new insight into the mechanism of the structured GL band in terms of new experimental findings and theoretical calculations. It is found, for the first time, that the GL signal exhibits persistent afterglow for tens of minutes after the switch-off of below-band-gap excitation light but it cannot occur under above-band-gap excitation. Such a phosphorous property may be interpreted as de-trapping and feeding of electrons from a shallow trapping level via the conduction band to the Cu-related luminescence centers where the Cu(3+) ion is proposed to work as the final state of the GL emission. From first-principles calculation, such a Cu(3+) ion in wurtzite ZnO prefers a high spin 3d(8) state with two non-degenerated half-filled orbitals due to the Jahn-Teller effect, probably leading to the double structures in photoluminescence spectrum. Therefore, this model gives a comprehensively new understanding on the mechanism of the structured GL band in ZnO.

  20. Excitation Dependent Phosphorous Property and New Model of the Structured Green Luminescence in ZnO

    PubMed Central

    Ye, Honggang; Su, Zhicheng; Tang, Fei; Wang, Mingzheng; Chen, Guangde; Wang, Jian; Xu, Shijie

    2017-01-01

    The copper induced green luminescence (GL) with two sets of fine structures in ZnO crystal has been found for several decades (i.e., R. Dingle, Phys. Rev. Lett. 23, 579 (1969)), but the physical origin of the doublet still remains as an open question up to now. In this paper, we provide new insight into the mechanism of the structured GL band in terms of new experimental findings and theoretical calculations. It is found, for the first time, that the GL signal exhibits persistent afterglow for tens of minutes after the switch-off of below-band-gap excitation light but it cannot occur under above-band-gap excitation. Such a phosphorous property may be interpreted as de-trapping and feeding of electrons from a shallow trapping level via the conduction band to the Cu-related luminescence centers where the Cu3+ ion is proposed to work as the final state of the GL emission. From first-principles calculation, such a Cu3+ ion in wurtzite ZnO prefers a high spin 3d8 state with two non-degenerated half-filled orbitals due to the Jahn-Teller effect, probably leading to the double structures in photoluminescence spectrum. Therefore, this model gives a comprehensively new understanding on the mechanism of the structured GL band in ZnO. PMID:28150699

  1. Excitation Dependent Phosphorous Property and New Model of the Structured Green Luminescence in ZnO

    NASA Astrophysics Data System (ADS)

    Ye, Honggang; Su, Zhicheng; Tang, Fei; Wang, Mingzheng; Chen, Guangde; Wang, Jian; Xu, Shijie

    2017-02-01

    The copper induced green luminescence (GL) with two sets of fine structures in ZnO crystal has been found for several decades (i.e., R. Dingle, Phys. Rev. Lett. 23, 579 (1969)), but the physical origin of the doublet still remains as an open question up to now. In this paper, we provide new insight into the mechanism of the structured GL band in terms of new experimental findings and theoretical calculations. It is found, for the first time, that the GL signal exhibits persistent afterglow for tens of minutes after the switch-off of below-band-gap excitation light but it cannot occur under above-band-gap excitation. Such a phosphorous property may be interpreted as de-trapping and feeding of electrons from a shallow trapping level via the conduction band to the Cu-related luminescence centers where the Cu3+ ion is proposed to work as the final state of the GL emission. From first-principles calculation, such a Cu3+ ion in wurtzite ZnO prefers a high spin 3d8 state with two non-degenerated half-filled orbitals due to the Jahn-Teller effect, probably leading to the double structures in photoluminescence spectrum. Therefore, this model gives a comprehensively new understanding on the mechanism of the structured GL band in ZnO.

  2. Excited-state symmetry breaking of linear quadrupolar chromophores: A transient absorption study

    NASA Astrophysics Data System (ADS)

    Dozova, Nadia; Ventelon, Lionel; Clermont, Guillaume; Blanchard-Desce, Mireille; Plaza, Pascal

    2016-11-01

    The photophysical properties of two highly symmetrical quadrupolar chromophores were studied by both steady-state and transient absorption spectroscopy. Their excited-state behavior is dominated by the solvent-induced Stokes shift of the stimulated-emission band. The origin of this shift is attributed to symmetry breaking that confers a non-vanishing dipole moment to the excited state of both compounds. This dipole moment is large and constant in DMSO, whereas symmetry breaking appears significantly slower and leading to smaller excited-state dipole in toluene. Time-dependant increase of the excited-state dipole moment induced by weak solvation is proposed to explain the results in toluene.

  3. Hysteretic Performance Identification for a Frame Structure with MR Damper under Limited Excitations

    NASA Astrophysics Data System (ADS)

    Xu, Bin; Zhou, Ren; He, Jia; Masri, Sami F.

    2010-05-01

    Nonlinearity exists widely in engineering structures and may arise in damaged structures, but the identification theory for nonlinear dynamic systems is far less established than that for linear systems. Most of the currently available vibration-based identification approaches for structural damage detection are based on eigenvalues and mode shapes extraction which are suitable for linear systems. For the purpose of early warning and damage prognosis, it is crucial to develop efficient and reliable identification methods for nonlinear hysteretic performance because the restoring force is the direct indicator of damage initiation and development. In this paper, a general time series data-based approach was employed to identify the nonlinear behavior of a multi-degree-of-freedom frame structure equipped with a MR damper only using the excitation force applied on limited locations and the corresponding structural response measurement. The performance of the proposed methodology was validated for a 4-story frame model structure with and without a MR damper. The system matrices of the linear frame model structure were identified firstly with a least-squares techniques and the equivalent system of the frame structure with MR damper were identified. Then the location and the hysteretic performance of the MR damper were identified and compared with the test measurements. Results show that the proposed data-based approach is efficient for nonlinear behavior identification of engineering structures.

  4. A closer look at the apparent correlation of structural and functional connectivity in excitable neural networks

    NASA Astrophysics Data System (ADS)

    Messé, Arnaud; Hütt, Marc-Thorsten; König, Peter; Hilgetag, Claus C.

    2015-01-01

    The relationship between the structural connectivity (SC) and functional connectivity (FC) of neural systems is a central focus in brain network science. It is an open question, however, how strongly the SC-FC relationship depends on specific topological features of brain networks or the models used for describing excitable dynamics. Using a basic model of discrete excitable units that follow a susceptible - excited - refractory dynamic cycle (SER model), we here analyze how functional connectivity is shaped by the topological features of a neural network, in particular its modularity. We compared the results obtained by the SER model with corresponding simulations by another well established dynamic mechanism, the Fitzhugh-Nagumo model, in order to explore general features of the SC-FC relationship. We showed that apparent discrepancies between the results produced by the two models can be resolved by adjusting the time window of integration of co-activations from which the FC is derived, providing a clearer distinction between co-activations and sequential activations. Thus, network modularity appears as an important factor shaping the FC-SC relationship across different dynamic models.

  5. Vertical flows and structures excited by magnetic activity in the Galactic center region

    NASA Astrophysics Data System (ADS)

    Kakiuchi, Kensuke; Suzuki, Takeru K.; Fukui, Yasuo; Torii, Kazufumi; Machida, Mami; Matsumoto, Ryoji

    2017-01-01

    Various observations show peculiar features in the Galactic Center region, such as loops and filamentary structure. It is still unclear how such characteristic features are formed. Magnetic field is believed to play very important roles in the dynamics of gas in the Galaxy Center. Suzuki et al. (2015) performed a global magneto-hydrodynamical simulation focusing on the Galactic Center with an axisymmetric gravitational potential and claimed that non-radial motion is excited by magnetic activity. We further analyzed their simulation data and found that vertical motion is also excited by magnetic activity. In particular, fast down flows with speed of ~100 km/s are triggered near the footpoint of magnetic loops that are buoyantly risen by Parker instability. These downward flows are accelerated by the vertical component of the gravity, falling along inclined field lines. As a result, the azimuthal and radial components of the velocity are also excited, which are observed as high velocity features in a simulated position-velocity diagram. Depending on the viewing angle, these fast flows will show a huge variety of characteristic features in the position-velocity diagram.

  6. Enhanced water removal in a fuel cell stack by droplet atomization using structural and acoustic excitation

    NASA Astrophysics Data System (ADS)

    Palan, Vikrant; Shepard, W. Steve

    This work examines new methods for enhancing product water removal in fuel cell stacks. Vibration and acoustic based methods are proposed to atomize condensed water droplets in the channels of a bipolar plate or on a membrane electrode assembly (MEA). The vibration levels required to atomize water droplets of different sizes are first examined using two different approaches: (1) exciting the droplet at the same energy level required to form that droplet; and (2) by using a method called 'vibration induced droplet atomization', or VIDA. It is shown analytically that a 2 mm radius droplet resting on a bipolar-like plate can be atomized by inducing acceleration levels as low as 250 g at a certain frequency. By modeling the direct structural excitation of a simplified bipolar plate using a realistic source, the response levels that can be achieved are then compared with those required levels. Furthermore, a two-cell fuel cell finite element model and a boundary element model of the MEA were developed to demonstrate that the acceleration levels required for droplet atomization may be achieved in both the bipolar plate as well as the MEA through proper choice of excitation frequency and source strength.

  7. Electronic and structural elements that regulate the excited-state dynamics in purine nucleobase derivatives.

    PubMed

    Crespo-Hernández, Carlos E; Martínez-Fernández, Lara; Rauer, Clemens; Reichardt, Christian; Mai, Sebastian; Pollum, Marvin; Marquetand, Philipp; González, Leticia; Corral, Inés

    2015-04-08

    The excited-state dynamics of the purine free base and 9-methylpurine are investigated using experimental and theoretical methods. Femtosecond broadband transient absorption experiments reveal that excitation of these purine derivatives in aqueous solution at 266 nm results primarily in ultrafast conversion of the S2(ππ*) state to the vibrationally excited (1)nπ* state. Following vibrational and conformational relaxation, the (1)nπ* state acts as a doorway state in the efficient population of the triplet manifold with an intersystem crossing lifetime of hundreds of picoseconds. Experiments show an almost 2-fold increase in the intersystem crossing rate on going from polar aprotic to nonpolar solvents, suggesting that a solvent-dependent energy barrier must be surmounted to access the singlet-to-triplet crossing region. Ab initio static and surface-hopping dynamics simulations lend strong support to the proposed relaxation mechanism. Collectively, the experimental and computational results demonstrate that the accessibility of the nπ* states and the topology of the potential energy surfaces in the vicinity of conical intersections are key elements in controlling the excited-state dynamics of the purine derivatives. From a structural perspective, it is shown that the purine chromophore is not responsible for the ultrafast internal conversion in the adenine and guanine monomers. Instead, C6 functionalization plays an important role in regulating the rates of radiative and nonradiative relaxation. C6 functionalization inhibits access to the (1)nπ* state while simultaneously facilitating access to the (1)ππ*(La)/S0 conical intersection, such that population of the (1)nπ* state cannot compete with the relaxation pathways to the ground state involving ring puckering at the C2 position.

  8. Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives

    PubMed Central

    2015-01-01

    The excited-state dynamics of the purine free base and 9-methylpurine are investigated using experimental and theoretical methods. Femtosecond broadband transient absorption experiments reveal that excitation of these purine derivatives in aqueous solution at 266 nm results primarily in ultrafast conversion of the S2(ππ*) state to the vibrationally excited 1nπ* state. Following vibrational and conformational relaxation, the 1nπ* state acts as a doorway state in the efficient population of the triplet manifold with an intersystem crossing lifetime of hundreds of picoseconds. Experiments show an almost 2-fold increase in the intersystem crossing rate on going from polar aprotic to nonpolar solvents, suggesting that a solvent-dependent energy barrier must be surmounted to access the singlet-to-triplet crossing region. Ab initio static and surface-hopping dynamics simulations lend strong support to the proposed relaxation mechanism. Collectively, the experimental and computational results demonstrate that the accessibility of the nπ* states and the topology of the potential energy surfaces in the vicinity of conical intersections are key elements in controlling the excited-state dynamics of the purine derivatives. From a structural perspective, it is shown that the purine chromophore is not responsible for the ultrafast internal conversion in the adenine and guanine monomers. Instead, C6 functionalization plays an important role in regulating the rates of radiative and nonradiative relaxation. C6 functionalization inhibits access to the 1nπ* state while simultaneously facilitating access to the 1ππ*(La)/S0 conical intersection, such that population of the 1nπ* state cannot compete with the relaxation pathways to the ground state involving ring puckering at the C2 position. PMID:25763596

  9. Feasibility study: Monodisperse polymer particles containing laser-excitable dyes

    NASA Technical Reports Server (NTRS)

    Vanderhoff, John W.; Chen, Jing-Hong

    1993-01-01

    The objective was to determine the feasibility of the preparation of monodisperse spherical poly(methyl methacrylate) and polystyrene particles that contain laser-excitable dyes in the size range 0.1 microns to 1 cm. Poly(methyl methacrylate) and polystyrene were chosen because of their excellent optical properties. The sphericity was required for uniformity of spectral output of re-irradiated light from the dye-containing particles. The monodispersity was required to give each particle the same optical properties when exposed to laser light.

  10. Excitation energy transfer: Study with non-Markovian dynamics

    SciTech Connect

    Liang Xianting

    2010-11-15

    In this paper, we investigate the non-Markovian dynamics of a model to mimic the excitation energy transfer (EET) between chromophores in photosynthesis systems. The numerical path integral method is used. This method includes the non-Markovian effects of the environmental affects, and it does not need the perturbation approximation in solving the dynamics of systems of interest. It implies that the coherence helps the EET between chromophores through lasting the transfer time rather than enhancing the transfer rate of the EET. In particular, the non-Markovian environment greatly increases the efficiency of the EET in the photosynthesis systems.

  11. Theoretical study on the excited states of HCN

    NASA Astrophysics Data System (ADS)

    Nayak, Malaya K.; Chaudhuri, Rajat K.; Krishnamachari, S. N. L. G.

    2005-05-01

    In the flash-photolysis of oxazole, iso-oxazole, and thiozole a transient band system was observed in the region 2500-3050 Å. This band system was attributed to a meta-stable form of HCN, i.e., either HNC or triplet HCN. Theoretical investigations have been carried out on the ground and excited states of HCN to characterize this and other experimentally observed transitions. The predicted geometries are compared with the experiment and earlier theoretical calculations. The present calculations show that the band system in the region 2500-3050 Å corresponds to the transition 43-A'←13-A' of HCN.

  12. Damage detection of metro tunnel structure through transmissibility function and cross correlation analysis using local excitation and measurement

    NASA Astrophysics Data System (ADS)

    Feng, Lei; Yi, Xiaohua; Zhu, Dapeng; Xie, Xiongyao; Wang, Yang

    2015-08-01

    In a modern metropolis, metro rail systems have become a dominant mode for mass transportation. The structural health of a metro tunnel is closely related to public safety. Many vibration-based techniques for detecting and locating structural damage have been developed in the past several decades. However, most damage detection techniques and validation tests are focused on bridge and building structures; very few studies have been reported on tunnel structures. Among these techniques, transmissibility function and cross correlation analysis are two well-known diagnostic approaches. The former operates in frequency domain and the latter in time domain. Both approaches can be applied to detect and locate damage through acceleration data obtained from sensor arrays. Furthermore, the two approaches can directly utilize structural response data without requiring excitation measurement, which offers advantages in field testing on a large structure. In this research, a numerical finite element model of a metro tunnel is built and different types of structural defects are introduced at multiple locations of the tunnel. Transmissibility function and cross correlation analysis are applied to perform structural damage detection and localization, based on simulated structural vibration data. Numerical results demonstrate that the introduced defects can be successfully identified and located. The sensitivity and feasibility of the two approaches have been verified when sufficient distribution of measurement locations is available. Damage detection results of the two different approaches are compared and discussed.

  13. Minority Achievement Gaps in STEM: Findings of a Longitudinal Study of Project Excite

    ERIC Educational Resources Information Center

    Olszewski-Kubilius, Paula; Steenbergen-Hu, Saiying; Thomson, Dana; Rosen, Rhoda

    2017-01-01

    This longitudinal study examined the outcomes of Project Excite on reducing minority students' achievement gaps in STEM over 14 years. Project Excite was designed to provide intensive supplemental enrichment and accelerated programming for high-potential, underrepresented minority students from third through eighth grades to better prepare them…

  14. Two-photon excitation improves multifocal structured illumination microscopy in thick scattering tissue

    PubMed Central

    Ingaramo, Maria; York, Andrew G.; Wawrzusin, Peter; Milberg, Oleg; Hong, Amy; Weigert, Roberto; Shroff, Hari; Patterson, George H.

    2014-01-01

    Multifocal structured illumination microscopy (MSIM) provides a twofold resolution enhancement beyond the diffraction limit at sample depths up to 50 µm, but scattered and out-of-focus light in thick samples degrades MSIM performance. Here we implement MSIM with a microlens array to enable efficient two-photon excitation. Two-photon MSIM gives resolution-doubled images with better sectioning and contrast in thick scattering samples such as Caenorhabditis elegans embryos, Drosophila melanogaster larval salivary glands, and mouse liver tissue. PMID:24706872

  15. Strength failure of spatial reticulated structures under multi-support excitation

    NASA Astrophysics Data System (ADS)

    Ye, Jihong; Zhang, Zhiqiang; Chu, Ye

    2011-03-01

    Under strong earthquakes, long-span spatial latticed structures may collapse due to dynamic instability or strength failure. The elasto-plastic dynamic behaviors of three spatial latticed structures, including two double-layer cylindrical shells and one spherical shell constructed for the 2008 Olympic Games in Beijing, were quantitatively examined under multi-support excitation (MSE) and uniform support excitation (USE). In the numerical analyses, several important parameters were investigated such as the peak acceleration and displacement responses at key joints, the number and distribution of plastic members, and the deformation of the shell at the moment of collapse. Analysis results reveal the features and the failure mechanism of the spatial latticed structures under MSE and USE. In both scenarios, the double-layer reticulated shell collapses in the "overflow" mode, and the collapse is governed by the number of invalid plastic members rather than the total number of plastic members, beginning with damage to some of the local regions near the supports. By comparing the numbers and distributions of the plastic members under MSE to those under USE, it was observed that the plastic members spread more sufficiently and the internal forces are more uniform under MSE, especially in cases of lower apparent velocities in soils. Due to the effects of pseudo-static displacement, the stresses in the members near the supports under MSE are higher than those under USE.

  16. Non-iridescent transmissive structural color filter featuring highly efficient transmission and high excitation purity.

    PubMed

    Shrestha, Vivek Raj; Lee, Sang-Shin; Kim, Eun-Soo; Choi, Duk-Yong

    2014-05-12

    Nanostructure based color filtering has been considered an attractive replacement for current colorant pigmentation in the display technologies, in view of its increased efficiencies, ease of fabrication and eco-friendliness. For such structural filtering, iridescence relevant to its angular dependency, which poses a detrimental barrier to the practical development of high performance display and sensing devices, should be mitigated. We report on a non-iridescent transmissive structural color filter, fabricated in a large area of 76.2 × 25.4 mm(2), taking advantage of a stack of three etalon resonators in dielectric films based on a high-index cavity in amorphous silicon. The proposed filter features a high transmission above 80%, a high excitation purity of 0.93 and non-iridescence over a range of 160°, exhibiting no significant change in the center wavelength, dominant wavelength and excitation purity, which implies no change in hue and saturation of the output color. The proposed structure may find its potential applications to large-scale display and imaging sensor systems.

  17. Electronic structure and charge transfer excitation energies of three endohedral fullerene- ZnTPP/ZnPc dyads

    NASA Astrophysics Data System (ADS)

    Amerikheirabadi, Fatemeh; Basurto, Luis; Zope, Rajendra; Baruah, Tunna

    2015-03-01

    Organic donor-acceptor (D-A) moieties make up the main component of organic photovoltaics (OPVs). It has been proved that the open circuit voltage of these devices which is a parameter in efficiency determination, is directly related to the charge transfer excited states of the D-A pairs. Fullerenes having lots of interesting acceptor properties and porphyrins as well as phthalocyanines possessing intriguing donor characteristics, are shown to be promising nominees. In this work, we computationally analyze three donor-acceptor dyads of Zn-tetraphenyl porphyrin and Zn-phthalocyanine with novel endohedral fullerenes: Sc3N@C80_ZnTPP, Y3N@C80_ZnTPPandSc3N@C80_ZnPc.TheSc3N@C80_and Y3N@C80 belong to a particular class of fullerenes called trimetallic nitride endohedral fullerenes where the trimellatic nitrides form the endohedral units. Density functional theory, as implemented in NRLMOL code, is used to study the electronic structure and the related properties of these D-A complexes. The charge transfer excitation energies are calculated using the perturbative delta self-consistent field method recently developed in our group. We find that the CT excitation energies are larger for endohedral fullerene based dyads compared to similar C60 based dyads.

  18. Excited-state energies and fine structure of highly charged lithiumlike ions

    NASA Astrophysics Data System (ADS)

    Li, Jin-ying; Ding, Da-jun; Wang, Zhi-wen

    2013-10-01

    The full-core-plus-correlation method (FCPC) is extended to calculate the energies and fine structures of 1s2nd and 1s2nf (n≤5) states for the lithiumlike systems with high nuclear charge from Z = 41 to 50. In calculating energy, the higher-order relativistic contribution is estimated under a hydrogenic approximation. The nonrelativistic energies and wave functions are calculated by the Rayleigh-Ritz method. The mass polarization and the relativistic corrections including the kinetic energy correction, the Darwin term, the electron-electron contact term, and the orbit-orbit interaction are calculated perturbatively as the first-order correction. The quantum-electrodynamics contributions to the energy and to the fine-structure splitting are estimated by using the effective nuclear charge formula. The excited energies, the fine structures, and other relevant term energies are given and compared with the data available in the literature.

  19. Redistribution of Kv1 and Kv7 enhances neuronal excitability during structural axon initial segment plasticity

    PubMed Central

    Kuba, Hiroshi; Yamada, Rei; Ishiguro, Go; Adachi, Ryota

    2015-01-01

    Structural plasticity of the axon initial segment (AIS), the trigger zone of neurons, is a powerful means for regulating neuronal activity. Here, we show that AIS plasticity is not limited to structural changes; it also occurs as changes in ion-channel expression, which substantially augments the efficacy of regulation. In the avian cochlear nucleus, depriving afferent inputs by removing cochlea elongated the AIS, and simultaneously switched the dominant Kv channels at the AIS from Kv1.1 to Kv7.2. Due to the slow activation kinetics of Kv7.2, the redistribution of the Kv channels reduced the shunting conductance at the elongated AIS during the initiation of action potentials and effectively enhanced the excitability of the deprived neurons. The results indicate that the functional plasticity of the AIS works cooperatively with the structural plasticity and compensates for the loss of afferent inputs to maintain the homeostasis of auditory circuits after hearing loss by cochlea removal. PMID:26581625

  20. Excitation, response, and fatigue life estimation methods for the structural design of externally blown flaps

    NASA Technical Reports Server (NTRS)

    Ungar, E. E.; Chandiramani, K. L.; Barger, J. E.

    1972-01-01

    Means for predicting the fluctuating pressures acting on externally blown flap surfaces are developed on the basis of generalizations derived from non-dimensionalized empirical data. Approaches for estimation of the fatigue lives of skin-stringer and honeycomb-core sandwich flap structures are derived from vibration response analyses and panel fatigue data. Approximate expressions for fluctuating pressures, structural response, and fatigue life are combined to reveal the important parametric dependences. The two-dimensional equations of motion of multi-element flap systems are derived in general form, so that they can be specialized readily for any particular system. An introduction is presented of an approach to characterizing the excitation pressures and structural responses which makes use of space-time spectral concepts and promises to provide useful insights, as well as experimental and analytical savings.

  1. Effects of citalopram on the excitability of the human motor cortex: a paired magnetic stimulation study.

    PubMed

    Robol, Elisa; Fiaschi, Antonio; Manganotti, Paolo

    2004-06-15

    Several recent reports suggest the possibility of monitoring pharmacological effects on brain excitability through transcranial magnetic stimulation (TMS). Different drugs have been studied using paired magnetic stimulation in normal subjects and patients. In particular, it has been suggested that antidepressant drugs may have an appreciable effect on motor excitability. The aim of the present study was to investigate motor area excitability in normal subjects after oral administration of a single dose of citalopram, a selective serotonin reuptake inhibitor (SSRI) antidepressant. Motor cortex excitability was studied by single and paired transcranial magnetic stimulation before and 2.5 and 36 (t1/2=36 h) h after oral administration of 30 mg of citalopram. Cortical excitability was measured using different transcranial magnetic stimulation parameters: motor threshold (MT), motor-evoked potential (MEP) amplitude and latency, motor recruitment, duration of cortical silent period (CSP), intracortical inhibition and intracortical facilitation. Spinal excitability and peripheral nerve conduction were measured by F response and M wave. Temporary but significant increases in motor threshold, motor-evoked potentials, silent period and intracortical inhibition were observed 2.5 h after drug administration, without any significant changes in motor-evoked potential amplitude and latency and spinal excitability parameters. Our findings suggest that a single oral dose of citalopram can induce significant but transitory suppression of motor cortex excitability in normal subjects.

  2. Intramolecular excited-state proton-transfer studies on flavones in different environments

    NASA Astrophysics Data System (ADS)

    Kumar, Sanjay; Jain, Sapan K.; Sharma, Neera; Rastogi, Ramesh C.

    2001-02-01

    The absorption and fluorescence spectra of some biologically active flavones have been studied as a function of the acidity (pH/H 0) of the solution. Dissociation constants have been determined for the ground and first excited singlet states. The results are compared with those obtained from Forster-Weller calculations. The acidity constants obtained by fluorimetric titration method are in complete agreement (in most of the systems) with ground state data indicating a excited state deactivation prior to prototropic equilibration. Compared to umbelliferones, flavones are only weakly fluorescent in alkaline solution. This behaviour is explained by the small energy difference between the singlet excited state and triplet excited state giving rise to more efficient intersystem crossing. Most of the flavones studied here undergo adiabatic photodissociation in the singlet excited state indicating the formation of an exciplex or a phototautomer.

  3. Mesoscopic structural phase progression in photo-excited VO2 revealed by time-resolved x-ray diffraction microscopy

    NASA Astrophysics Data System (ADS)

    Zhu, Yi; Cai, Zhonghou; Chen, Pice; Zhang, Qingteng; Highland, Matthew J.; Jung, Il Woong; Walko, Donald A.; Dufresne, Eric M.; Jeong, Jaewoo; Samant, Mahesh G.; Parkin, Stuart S. P.; Freeland, John W.; Evans, Paul G.; Wen, Haidan

    2016-02-01

    Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase separated regions. The ability to simultaneously track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of-the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation is initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, and is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO2. The direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.

  4. Mesoscopic structural phase progression in photo-excited VO2 revealed by time-resolved x-ray diffraction microscopy

    PubMed Central

    Zhu, Yi; Cai, Zhonghou; Chen, Pice; Zhang, Qingteng; Highland, Matthew J.; Jung, Il Woong; Walko, Donald A.; Dufresne, Eric M.; Jeong, Jaewoo; Samant, Mahesh G.; Parkin, Stuart S. P.; Freeland, John W.; Evans, Paul G.; Wen, Haidan

    2016-01-01

    Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase separated regions. The ability to simultaneously track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of-the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation is initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, and is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO2. The direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems. PMID:26915398

  5. Mesoscopic structural phase progression in photo-excited VO2 revealed by time-resolved x-ray diffraction microscopy

    DOE PAGES

    Zhu, Yi; Cai, Zhonghou; Chen, Pice; ...

    2016-02-26

    Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase seperated regions. The ability to simultanousely track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of- the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation is initiatedmore » at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, which is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO2. Lastly, the direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.« less

  6. Mesoscopic structural phase progression in photo-excited VO2 revealed by time-resolved x-ray diffraction microscopy.

    PubMed

    Zhu, Yi; Cai, Zhonghou; Chen, Pice; Zhang, Qingteng; Highland, Matthew J; Jung, Il Woong; Walko, Donald A; Dufresne, Eric M; Jeong, Jaewoo; Samant, Mahesh G; Parkin, Stuart S P; Freeland, John W; Evans, Paul G; Wen, Haidan

    2016-02-26

    Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase separated regions. The ability to simultaneously track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of-the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation is initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, and is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO2. The direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.

  7. Theoretical study on the excited states of HCN

    SciTech Connect

    Nayak, Malaya K.; Chaudhuri, Rajat K.; Krishnamachari, S.N.L.G.

    2005-05-08

    In the flash-photolysis of oxazole, iso-oxazole, and thiozole a transient band system was observed in the region 2500-3050 A. This band system was attributed to a meta-stable form of HCN, i.e., either HNC or triplet HCN. Theoretical investigations have been carried out on the ground and excited states of HCN to characterize this and other experimentally observed transitions. The predicted geometries are compared with the experiment and earlier theoretical calculations. The present calculations show that the band system in the region 2500-3050 A corresponds to the transition 4 {sup 3}-A{sup '}<{sup -}1 {sup 3}-A{sup '} of HCN.

  8. Experimental Study of Nucleon Structure and QCD

    SciTech Connect

    Jian-Ping Chen

    2012-03-01

    Overview of Experimental Study of Nucleon Structure and QCD, with focus on the spin structure. Nucleon (spin) Structure provides valuable information on QCD dynamics. A decade of experiments from JLab yields these exciting results: (1) valence spin structure, duality; (2) spin sum rules and polarizabilities; (3) precision measurements of g{sub 2} - high-twist; and (4) first neutron transverse spin results - Collins/Sivers/A{sub LT}. There is a bright future as the 12 GeV Upgrade will greatly enhance our capability: (1) Precision determination of the valence quark spin structure flavor separation; and (2) Precision extraction of transversity/tensor charge/TMDs.

  9. Study on loss mechanism of SMA tracheal stent subjected to cough excitation.

    PubMed

    Zhu, Zhiwen; Li, Xinmiao; Xu, Jia

    2015-01-01

    A kind of Ti-Ni shape memory alloy (SMA) hysteretic nonlinear model is developed, and the loss mechanism of a SMA tracheal stent subjected to cough excitation is studied in this paper. Nonlinear differential items are introduced to express the hysteretic phenomena of Ti-Ni SMA, and the fitting effect of the SMA constitutive model on the experimental data is proved by the partial least-square regression method. The nonlinear dynamic model of a Ti-Ni SMA tracheal stent subjected to cough excitation is developed, and the system's dynamic response is obtained. The numerical results show that the system's vibration is little in weak excitation, becomes large with the increase of the stochastic excitation, and finally becomes little again with the further increase of the stochastic excitation; the stochastic resonance phenomenon occurs in the process, which may cause stent fracture or loss.

  10. Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

    NASA Astrophysics Data System (ADS)

    Nakai, H.; Yamauchi, Y.; Nakata, A.; Baba, T.; Takahashi, H.

    2003-08-01

    Ab initio molecular dynamics (AIMD) simulations are performed for studying the S0→T1 excitation dynamics of psoralen compounds; namely, nonsubstituted psoralen, 5-methoxypsoralen (5-MOP), and 8-methoxypsoralen (8-MOP). The density functional theory calculations at the B3LYP/D95V level are used for evaluating the atomic forces in every AIMD step. The specific behavior of 8-MOP in the T1 state, which has been reported by the experimental study, is found to be due to a unique open-ring structure, which leads to a different spin distribution in comparison with the cases of psoralen and 5-MOP and further to a crossing between the S0 and T1 states.

  11. Interaction between spin-wave excitations and pure spin currents in magnetic structures

    NASA Astrophysics Data System (ADS)

    Azevedo, Antonio

    2012-02-01

    The generation of pure spin current (PSC) in magnetic structures has attracted much attention not only for its fundamental importance in spintronics, but also because it opens up potential applications. One of the most exciting aspects of this area is the interplay between spin-waves (SW) and PSC. Here we report experimental results in which the PSC, generated by both spin pumping (SPE) [1] and spin Seebeck (SSE) [2] effects, can exert a spin-transfer torque sufficient to compensate the SW relaxation in yttrium iron garnet (YIG)/non-magnetic structures. By measuring the propagation of SW packets in single-crystal YIG films we were able to observe the amplification of volume and magnetostatic modes (MSW) by both SSE and SHE [3,4]. The excitation and detection of the SW packets is carried out by using a MSW delay line device. In both cases the amplification is attributed to the spin-transfer torque due to PSC generated by SSE as well as SHE. It will also be presented new results in which PSC are simultaneously excited by SSE and SPE effects in YIG films. While the spin current generated by SPE is obtained by exciting the ferromagnetic resonance (FMR) of the YIG film, the spin current due to SSE is created by applying a temperature gradient along the film plane. The effect of the superposition of both spin currents is characterized by measuring the spin Hall voltage (VH) along thin strips of Pt deposited on top of the YIG films. Whereas VH corresponding to the uniform FMR is amplified due the SSE the voltages corresponding to the other magnetostatic spin-wave modes are attenuated [5]. [4pt] [1] Y. Tserkovnyak, et al., Rev. Mod. Phys. 77, 1375 (2005).[0pt] [2] K. Uchida, et al., Nature 455, 778 (2008).[0pt] [3] E. Padr'on-Hern'andez, A. Azevedo, and S. M. Rezende, Phys. Rev. Letts., 107, 197203 (2011).[0pt] [4] E. Padr'on-Hern'andez, A. Azevedo, and S. M. Rezende, Appl. Phys. Letts., 99 (2011) in press.[0pt] [5] G.L. da Silva, L.H. Vilela-Leão, S. M. Rezende and A

  12. Luminescent copper(I) halide and pseudohalide phenanthroline complexes revisited: simple structures, complicated excited state behavior.

    PubMed

    Nitsch, Jörn; Kleeberg, Christian; Fröhlich, Roland; Steffen, Andreas

    2015-04-21

    We have synthesized a series of luminescent trigonal [CuX(dtbphen)] (X = I (), Br (), Cl (), CN (), dtbphen = 2,9-di-tert-butylphenanthroline) and tetrahedral [Cu2(μ-I)2(L)2] (L = phenanthroline (), 2,9-dimethylphenanthroline ()) copper diimine complexes. Bearing in mind the chemical simplicity of this class of long-known Cu(i) phenanthroline compounds, it is surprising that they exhibit non-trivial photophysical properties, which have not been fully recognized. They display broad XMLCT absorption between ca. 450-600 nm, and the broad emission between ca. 550-850 nm in the solid state occurring with lifetimes on the μs timescale indicates phosphorescence, although the energetic overlap between excitation and emission suggests thermally activated delayed fluorescence (TADF) from S1. In line with the latter assumption, low temperature measurements of in the solid state show an energetic separation of emission and excitation. However, a counter-intuitive decrease of emission intensity and simultaneous increase of the emission lifetime at low temperatures are observed for , which indicates two triplet states also being involved. Our DFT and TD-DFT calculations show that emission from the lowest excited triplet state T1 is of (3)LMXCT nature, separated by only ca. 0.16 eV from S1. Low temperature photophysical measurements at 77 K in a glassy matrix of in 2-Me-THF and of in the solid state are in agreement with the theoretical results, revealing in addition that π-interactions in the solid state also greatly influence the photophysical properties, making a clear conclusion towards TADF ambiguous. This study suggests that other related simple and long-known Cu(i) systems may exhibit a similar, more complex excited state behavior than previously appreciated, involving several emitting states and important intermolecular interactions.

  13. Complex Impedance Studies of Optically Excited Strontium Barium Niobate

    DTIC Science & Technology

    2007-11-02

    has a tetragonal tungsten - bronze structure. The unit cell for this structure, illustrated below in Fig. 2.1, consists of ten oxygen octahedra joined...4 Kittel, pp. 373-374. 5 P. B. Jamieson, et al, “Ferroelectric Tungsten Bronze -Type Crystal Structures. I. Barium Strontium Niobate...Oxford, 1987). 2. C. Kittel, Introduction to Solid State Physics, (Wiley, New York, 1986). 3. P. B. Jamieson, et al, “Ferroelectric Tungsten

  14. Electron transfer, excitation, and ionization in {alpha}-H collisions studied with a Sturmian basis

    SciTech Connect

    Winter, Thomas G.

    2007-12-15

    Cross sections have been determined for electron transfer, direct excitation, and ionization in collisions between {alpha} particles and H(1s) atoms at {alpha} energies 3 keV-38.4 MeV, extending earlier work [Phys. Rev. A 25, 697 (1982)] restricted to total transfer at 20-200 keV. Transfer as well as excitation cross sections into individual states up to 3d have been determined with several coupled-Sturmian pseudostate bases, and tests of basis sensitivity have been carried out. These and ionization cross sections have been compared with existing experimental and other coupled-state results. Structure is observed in the lower-energy excitation cross sections, which is believed not to be an artifact of the bases used. Ionization and excitation cross sections have also been compared with corresponding Born results at higher energies.

  15. Shape coexistence in the neutron-deficient even-even (182-188)Hg isotopes studied via coulomb excitation.

    PubMed

    Bree, N; Wrzosek-Lipska, K; Petts, A; Andreyev, A; Bastin, B; Bender, M; Blazhev, A; Bruyneel, B; Butler, P A; Butterworth, J; Carpenter, M P; Cederkäll, J; Clément, E; Cocolios, T E; Deacon, A; Diriken, J; Ekström, A; Fitzpatrick, C; Fraile, L M; Fransen, Ch; Freeman, S J; Gaffney, L P; García-Ramos, J E; Geibel, K; Gernhäuser, R; Grahn, T; Guttormsen, M; Hadinia, B; Hadyńska-Kle K, K; Hass, M; Heenen, P-H; Herzberg, R-D; Hess, H; Heyde, K; Huyse, M; Ivanov, O; Jenkins, D G; Julin, R; Kesteloot, N; Kröll, Th; Krücken, R; Larsen, A C; Lutter, R; Marley, P; Napiorkowski, P J; Orlandi, R; Page, R D; Pakarinen, J; Patronis, N; Peura, P J; Piselli, E; Rahkila, P; Rapisarda, E; Reiter, P; Robinson, A P; Scheck, M; Siem, S; Singh Chakkal, K; Smith, J F; Srebrny, J; Stefanescu, I; Tveten, G M; Van Duppen, P; Van de Walle, J; Voulot, D; Warr, N; Wenander, F; Wiens, A; Wood, J L; Zielińska, M

    2014-04-25

    Coulomb-excitation experiments to study electromagnetic properties of radioactive even-even Hg isotopes were performed with 2.85  MeV/nucleon mercury beams from REX-ISOLDE. Magnitudes and relative signs of the reduced E2 matrix elements that couple the ground state and low-lying excited states in Hg182-188 were extracted. Information on the deformation of the ground and the first excited 0+ states was deduced using the quadrupole sum rules approach. Results show that the ground state is slightly deformed and of oblate nature, while a larger deformation for the excited 0+ state was noted in Hg182,184. The results are compared to beyond mean field and interacting-boson based models and interpreted within a two-state mixing model. Partial agreement with the model calculations was obtained. The presence of two different structures in the light even-mass mercury isotopes that coexist at low excitation energy is firmly established.

  16. Experimental studies of excitations in a BEC in light-induced gauge fields

    NASA Astrophysics Data System (ADS)

    Li, Chuan-Hsun; Blasing, David; Olson, Abraham; Niffenegger, Robert; Chen, Yong P.

    2014-05-01

    We present our experimental studies of various excitation processes in a 87Rb Bose-Einstein condensate (BEC) in the presence of Raman light-induced gauge fields. We have systematically studied controllable inter-band excitations by modulating the strength of the Raman coupling, and probed the resultant decay from the upper dressed bands and heating of the BEC. We also present preliminary results probing the effects of synthetic spin-orbit coupling and gauge fields on collective excitations as well as photoassociation processes in the BEC.

  17. Role of structural relaxations and vibrational excitations in the high-frequency dynamics of liquids and glasses

    NASA Astrophysics Data System (ADS)

    Chong, Song-Ho

    2006-09-01

    We present theoretical investigation on the high-frequency collective dynamics in liquids and glasses at microscopic length scales and in the terahertz frequency region based on the mode-coupling theory for ideal liquid-glass transition. We focus on recently investigated issues from inelastic-x-ray-scattering and computer-simulation studies for dynamic structure factors and longitudinal and transversal current spectra: the anomalous dispersion of the high-frequency sound velocity and the nature of the low-frequency excitation called the boson peak. It will be discussed how the sound mode interferes with other low-lying modes present in the system. Thereby, we provide a systematic explanation of the anomalous sound-velocity dispersion in systems—ranging from high temperature liquid down to deep inside the glass state—in terms of the contributions from the structural-relaxation processes and from vibrational excitations called the anomalous-oscillation peak (AOP). A possibility of observing negative dispersion—the decrease of the sound velocity upon increase of the wave number—is argued when the sound-velocity dispersion is dominated by the contribution from the vibrational dynamics. We also show that the low-frequency excitation, observable in both of the glass-state longitudinal and transversal current spectra at the same resonance frequency, is the manifestation of the AOP. As a consequence of the presence of the AOP in the transversal current spectra, it is predicted that the transversal sound velocity also exhibits the anomalous dispersion. These results of the theory are demonstrated for a model of the Lennard-Jones system.

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

    NASA Technical Reports Server (NTRS)

    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.

  19. Damage detection in membrane structures using non-contact laser excitation and wavelet transformation

    NASA Astrophysics Data System (ADS)

    Huda, Feblil; Kajiwara, Itsuro; Hosoya, Naoki

    2014-08-01

    In this paper, a vibration testing and health monitoring system based on an impulse response excited by laser is proposed to detect damage in membrane structures. A high power Nd: YAG pulse laser is used to supply an ideal impulse to a membrane structure by generating shock waves via laser-induced breakdown in air. A health monitoring apparatus is developed with this vibration testing system and a damage detecting algorithm which only requires the vibration mode shape of the damaged membrane. Artificial damage is induced in membrane structure by cutting and tearing the membrane. The vibration mode shapes of the membrane structure extracted from vibration testing by using the laser-induced breakdown and laser Doppler vibrometer are then analyzed by 2-D continuous wavelet transformation. The location of damage is determined by the dominant peak of the wavelet coefficient which can be seen clearly by applying a boundary treatment and the concept of an iso-surface to the 2-D wavelet coefficient. The applicability of the present approach is verified by finite element analysis and experimental results, demonstrating the ability of the method to detect and identify the positions of damage induced on the membrane structure.

  20. Analysis on pseudo excitation of random vibration for structure of time flight counter

    NASA Astrophysics Data System (ADS)

    Wu, Qiong; Li, Dapeng

    2015-03-01

    Traditional computing method is inefficient for getting key dynamical parameters of complicated structure. Pseudo Excitation Method(PEM) is an effective method for calculation of random vibration. Due to complicated and coupling random vibration in rocket or shuttle launching, the new staging white noise mathematical model is deduced according to the practical launch environment. This deduced model is applied for PEM to calculate the specific structure of Time of Flight Counter(ToFC). The responses of power spectral density and the relevant dynamic characteristic parameters of ToFC are obtained in terms of the flight acceptance test level. Considering stiffness of fixture structure, the random vibration experiments are conducted in three directions to compare with the revised PEM. The experimental results show the structure can bear the random vibration caused by launch without any damage and key dynamical parameters of ToFC are obtained. The revised PEM is similar with random vibration experiment in dynamical parameters and responses are proved by comparative results. The maximum error is within 9%. The reasons of errors are analyzed to improve reliability of calculation. This research provides an effective method for solutions of computing dynamical characteristic parameters of complicated structure in the process of rocket or shuttle launching.

  1. Investigation of excited states in 47Ca through a high-statistics beta-decay study

    NASA Astrophysics Data System (ADS)

    Smith, Jenna; Griffin Collaboration

    2015-10-01

    Recent developments in nuclear many-body calculation methods have extended the application of ab initio interactions to the calcium isotopes (e.g. Refs.). Detailed nuclear data for these isotopes are necessary to evaluate the many-body calculation methods and to test the predictive power of the interactions. Transfer reactions from 48Ca have identified many excited states of 47Ca, but only four states have been identified in previous beta-decay experiments. High-statistics beta-decay studies using modern detection systems can provide detailed information on level energies, branching ratios, and spin/parity assignments, while comparison to other population methods can yield information about the structure of these states. A recent experiment at TRIUMF-ISAC used the GRIFFIN spectrometer to investigate the levels populated by beta decay in more detail. The decay scheme has been considerably extended and angular correlations between cascading gamma-ray transitions allow spin and parity assignments to be made for some of the observed excited states. An overview of the experimental apparatus as well as a discussion of the results from preliminary analysis will be presented.

  2. Ab initio study of collective excitations in a disparate mass molten salt.

    PubMed

    Bryk, Taras; Klevets, Ivan

    2012-12-14

    Ab initio molecular dynamics simulations and the approach of generalized collective modes are applied for calculations of spectra of longitudinal and transverse collective excitations in molten LiBr. Dispersion and damping of low- and high-frequency branches of collective excitations as well as wave-number dependent relaxing modes were calculated. The main mode contributions to partial, total, and concentration dynamic structure factors were estimated in a wide region of wave numbers. A role of polarization effects is discussed from comparison of mode contributions to concentration dynamic structure factors calculated for molten LiBr from ab initio and classical rigid ion simulations.

  3. Structural basis for dual excitation and photoisomerization of the Aequorea victoria green fluorescent protein.

    PubMed

    Brejc, K; Sixma, T K; Kitts, P A; Kain, S R; Tsien, R Y; Ormö, M; Remington, S J

    1997-03-18

    The 2.1-A resolution crystal structure of wild-type green fluorescent protein and comparison of it with the recently determined structure of the Ser-65 --> Thr (S65T) mutant explains the dual wavelength absorption and photoisomerization properties of the wild-type protein. The two absorption maxima are caused by a change in the ionization state of the chromophore. The equilibrium between these states appears to be governed by a hydrogen bond network that permits proton transfer between the chromophore and neighboring side chains. The predominant neutral form of the fluorophore maximally absorbs at 395 nm. It is maintained by the carboxylate of Glu-222 through electrostatic repulsion and hydrogen bonding via a bound water molecule and Ser-205. The ionized form of the fluorophore, absorbing at 475 nm, is present in a minor fraction of the native protein. Glu-222 donates its charge to the fluorophore by proton abstraction through a hydrogen bond network, involving Ser-205 and bound water. Further stabilization of the ionized state of the fluorophore occurs through a rearrangement of the side chains of Thr-203 and His-148. UV irradiation shifts the ratio of the two absorption maxima by pumping a proton relay from the neutral chromophore's excited state to Glu-222. Loss of the Ser-205-Glu-222 hydrogen bond and isomerization of neutral Glu-222 explains the slow return to the equilibrium dark-adapted state of the chromophore. In the S65T structure, steric hindrance by the extra methyl group stabilizes a hydrogen bonding network, which prevents ionization of Glu-222. Therefore the fluorophore is permanently ionized, causing only a 489-nm excitation peak. This new understanding of proton redistribution in green fluorescent protein should enable engineering of environmentally sensitive fluorescent indicators and UV-triggered fluorescent markers of protein diffusion and trafficking in living cells.

  4. Structural Basis for Dual Excitation and Photoisomerization of the Aequorea victoria Green Fluorescent Protein

    NASA Astrophysics Data System (ADS)

    Brejc, Katjusa; Sixma, Titia K.; Kitts, Paul A.; Kain, Steven R.; Tsien, Roger Y.; Ormo, Mats; Remington, S. James

    1997-03-01

    The 2.1- angstrom resolution crystal structure of wild-type green fluorescent protein and comparison of it with the recently determined structure of the Ser-65 --> Thr (S65T) mutant explains the dual wavelength absorption and photoisomerization properties of the wild-type protein. The two absorption maxima are caused by a change in the ionization state of the chromophore. The equilibrium between these states appears to be governed by a hydrogen bond network that permits proton transfer between the chromophore and neighboring side chains. The predominant neutral form of the fluorophore maximally absorbs at 395 nm. It is maintained by the carboxylate of Glu-222 through electrostatic repulsion and hydrogen bonding via a bound water molecule and Ser-205. The ionized form of the fluorophore, absorbing at 475 nm, is present in a minor fraction of the native protein. Glu-222 donates its charge to the fluorophore by proton abstraction through a hydrogen bond network, involving Ser-205 and bound water. Further stabilization of the ionized state of the fluorophore occurs through a rearrangement of the side chains of Thr-203 and His-148. UV irradiation shifts the ratio of the two absorption maxima by pumping a proton relay from the neutral chromophore's excited state to Glu-222. Loss of the Ser-205-Glu-222 hydrogen bond and isomerization of neutral Glu-222 explains the slow return to the equilibrium dark-adapted state of the chromophore. In the S65T structure, steric hindrance by the extra methyl group stabilizes a hydrogen bonding network, which prevents ionization of Glu-222. Therefore the fluorophore is permanently ionized, causing only a 489-nm excitation peak. This new understanding of proton redistribution in green fluorescent protein should enable engineering of environmentally sensitive fluorescent indicators and UV-triggered fluorescent markers of protein diffusion and trafficking in living cells.

  5. Angular dependent study on ferromagnetic resonance and spin excitations by spin rectification

    SciTech Connect

    Zhang, Yichao; Fan, Xiaolong Zhao, Xiaobing; Rao, Jinwei; Zhou, Hengan; Guo, Dangwei; Xue, Desheng; Gui, Y. S.; Hu, C.-M.

    2015-01-14

    We report angular dependent spin rectification spectra which are applied to studying spin excitations in single permalloy stripe. Based on planar Hall effect, those spin excitations generate special resonant dc Hall voltages, which have been characterized as functions of the amplitude and direction of applied magnetic field. Through high angular resolution 2D mappings, the evolutions of different spin excitation can be directly presented, and the dynamic magnetic parameters such as the gyromagnetic ratio, effective exchange field, as well as the quantized numbers of standing spin waves can be accurately determined through fitting the angular evolution of each resonance.

  6. Near-complete structural characterization of phosphatidylcholines using electron impact excitation of ions from organics.

    PubMed

    Campbell, J Larry; Baba, Takashi

    2015-06-02

    Although lipids are critical components of many cellular assemblies and biological pathways, accurate descriptions of their molecular structures remain difficult to obtain. Many benchtop characterization methods require arduous and time-consuming procedures, and multiple assays are required whenever a new structural feature is probed. Here, we describe a new mass-spectrometry-based workflow for enhanced structural lipidomics that, in a single experiment, can yield almost complete structural information for a given glycerophospholipid (GPL) species. This includes the lipid's sum (Brutto) composition from the accurate mass measured for the intact lipid ion and the characteristic headgroup fragment, the regioisomer composition from fragment ions unique to the sn-1 and sn-2 positions, and the positions of carbon-carbon double bonds in the lipid acyl chains. Here, lipid ions are fragmented using electron impact excitation of ions from organics (EIEIO)--a technique where the singly charged lipid ions are irradiated by an electron beam, producing diagnostic product ions. We have evaluated this methodology on various lipid standards, as well as on a biological extract, to demonstrate this new method's utility.

  7. Signal processing and damage detection in a frame structure excited by chaotic input force

    NASA Astrophysics Data System (ADS)

    Salvino, Liming W.; Pines, Darryll J.; Todd, Michael D.; Nichols, Jonathan

    2003-07-01

    This paper discusses the development of a general time-frequency data analysis method, the Empirical Mode Decomposition (EMD) and Hilbert Spectrum, and its application to structural health monitoring. The focus of this work is on feature extraction from structural response time series data. This is done by tracking unique characteristics of the adaptive decomposition components and developing a damage index based on previously introduced fundamental relationships connecting the instantaneous phase of a measured time series to the structural mass and stiffness parameters. Damage detection applications are investigated for a laboratory experiment of a simple frame (a model of a multi-story building) where damage is incurred by removing bolts at various locations. The frame is excited by a low dimensional deterministic chaos input as well as by broadband random signal. The time series output of the frame response is then analyzed with the EMD method. The time-frequency features and instantaneous phase relationships are extracted and examined for changes which may occur due to damage. These results are compared to results from other newly developed detection algorithms based on geometric properties of a chaotic attractor. Our results illustrate that the EMD and instantaneous phase detection approach, based on time-frequency analysis along with simple physics-based models, can be used to determine the presence and location of structural damage and permits the development of a reliable damage detection methodology.

  8. Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene.

    PubMed

    Barborini, Matteo; Sorella, Sandro; Guidoni, Leonardo

    2012-04-10

    We present full structural optimizations of the ground state and of the low lying triplet state of the ethylene molecule by means of Quantum Monte Carlo methods. Using the efficient structural optimization method based on renormalization techniques and on adjoint differentiation algorithms recently proposed [Sorella, S.; Capriotti, L. J. Chem. Phys.2010, 133, 234111], we present the variational convergence of both wave function parameters and atomic positions. All of the calculations were done using an accurate and compact wave function based on Pauling's resonating valence bond representation: the Jastrow Antisymmetrized Geminal Power (JAGP). All structural and wave function parameters are optimized, including coefficients and exponents of the Gaussian primitives of the AGP and the Jastrow atomic orbitals. Bond lengths and bond angles are calculated with a statistical error of about 0.1% and are in good agreement with the available experimental data. The Variational and Diffusion Monte Carlo calculations estimate vertical and adiabatic excitation energies in the ranges 4.623(10)-4.688(5) eV and 3.001(5)-3.091(5) eV, respectively. The adiabatic gap, which is in line with other correlated quantum chemistry methods, is slightly higher than the value estimated by recent photodissociation experiments. Our results demonstrate how Quantum Monte Carlo calculations have become a promising and computationally affordable tool for the structural optimization of correlated molecular systems.

  9. Three-dimensional structure of self-excited dust density waves under microgravity conditions

    SciTech Connect

    Arp, Oliver; Menzel, Kristoffer; Piel, Alexander

    2008-09-07

    Self-excited dust density waves in a dusty plasma, containing micrometer-sized particles, have been observed under microgravity conditions at low gas pressures and high dust densities. The waves emerge spontaneously and propagate from the void edge radially outwards to the plasma boundary. We found that the wave propagates obliquely to the local ion flow in regions with high electric fields close to the sheath, whereas it propagates parallel in the plasma bulk. So far the observation was limited to a fixed two-dimensional section through the discharge volume. Recent experiments were performed on parabolic flights in a parallel plate rf discharge, which used the technique of scanning video microscopy. This technique utilizes the high temporal coherence of the waves to reconstruct their full three-dimensional structure. The analysis yields a surprising global spatial coherence of the wave phenomenon.

  10. Photoionization study of doubly-excited helium at ultra-high resolution

    SciTech Connect

    Kaindl, G.; Schulz, K.; Domke, M.

    1997-04-01

    Ever since the pioneering work of Madden & Codling and Cooper, Fano & Prats on doubly-excited helium in the early sixties, this system may be considered as prototypical for the study of electron-electron correlations. More detailed insight into these states could be reached only much later, when improved theoretical calculations of the optically-excited {sup 1}P{sup 0} double-excitation states became available and sufficiently high energy resolution ({delta}E=4.0 meV) was achieved. This allowed a systematic investigation of the double-excitation resonances of He up to excitation energies close to the double-ionization threshold, I{sub infinity}=79.003 eV, which stimulated renewed theoretical interest into these correlated electron states. The authors report here on striking progress in energy resolution in this grazing-incidence photon-energy range of grating monochromators and its application to hitherto unobservable states of doubly-excited He. By monitoring an extremely narrow double-excitation resonance of He, with a theoretical lifetime width of less than or equal to 5 {mu}eV, a resolution of {delta}E=1.0 meV (FWHM) at 64.1 eV could be achieved. This ultra-high spectral resolution, combined with high photon flux, allowed the investigation of new Rydberg resonances below the N=3 ionization threshold, I{sub 3}, as well as a detailed comparison with ab-initio calculations.

  11. Towards computational modeling of excitation-contraction coupling in cardiac myocytes: reconstruction of structures and proteins from confocal imaging.

    PubMed

    Sachse, Frank B; Savio-Galimberti, Eleonora; Goldhaber, Joshua I; Bridge, John H B

    2009-01-01

    Computational models of excitation-contraction (EC) coupling in myocytes are valuable tools for studying the signaling cascade that transduces transmembrane voltage into mechanical responses. A key component of these models is the appropriate description of structures involved in EC coupling, such as the sarcolemma and ion channels. This study aims at developing an approach for spatial reconstruction of these structures. We exemplified our approach by reconstructing clusters of ryanodine receptors (RyRs) together with the sarcolemma of rabbit ventricular myocytes. The reconstructions were based on dual labeling and three-dimensional (3D) confocal imaging of segments of fixed and permeabilized myocytes lying flat or on end. The imaging led to 3D stacks of cross-sections through myocytes. Methods of digital image processing were applied to deconvolve, filter and segment these stacks. Finally, we created point meshes representing RyR distributions together with volume and surface meshes of the sarcolemma. We suggest that these meshes are suitable for computational studies of structure-function relationships in EC coupling. We propose that this approach can be extended to reconstruct other structures and proteins involved in EC coupling.

  12. Lasing studies of new coumarin derivatives under laser and lamp excitation

    SciTech Connect

    Aristov, A. V.; Veselova, T. V.; Kozlovskii, D. A.; Komlev, I. V.; Levin, M. B.; Reznichenko, A. V.; Tavrizova, M. A.; Cherkasov, A. S.

    1988-09-01

    The luminescence characteristics and results of a study of the comparative laser efficiency of ethanol solutions of a series of coumarin derivatives and rhodamine 6G are presented. It is shown that under laser excitation (neodymium laser third harmonic) and lamp excitation, the solutions of certain coumarins match rhodamine 6G in lasing efficiency values. A comparatively low photostability of the investigated coumarin solutions and its weak dependence on the spectral composition of the pumping radiation have been observed.

  13. Optimization of structures undergoing harmonic or stochastic excitation. Ph.D. Thesis; [atmospheric turbulence and white noise

    NASA Technical Reports Server (NTRS)

    Johnson, E. H.

    1975-01-01

    The optimal design was investigated of simple structures subjected to dynamic loads, with constraints on the structures' responses. Optimal designs were examined for one dimensional structures excited by harmonically oscillating loads, similar structures excited by white noise, and a wing in the presence of continuous atmospheric turbulence. The first has constraints on the maximum allowable stress while the last two place bounds on the probability of failure of the structure. Approximations were made to replace the time parameter with a frequency parameter. For the first problem, this involved the steady state response, and in the remaining cases, power spectral techniques were employed to find the root mean square values of the responses. Optimal solutions were found by using computer algorithms which combined finite elements methods with optimization techniques based on mathematical programming. It was found that the inertial loads for these dynamic problems result in optimal structures that are radically different from those obtained for structures loaded statically by forces of comparable magnitude.

  14. Rotationally resolved IR-diode laser studies of ground-state CO2 excited by collisions with vibrationally excited pyridine.

    PubMed

    Johnson, Jeremy A; Kim, Kilyoung; Mayhew, Maurine; Mitchell, Deborah G; Sevy, Eric T

    2008-03-27

    Relaxation of highly vibrationally excited pyridine (C5NH5) by collisions with carbon dioxide has been investigated using diode laser transient absorption spectroscopy. Vibrationally hot pyridine (E' = 40,660 cm(-1)) was prepared by 248 nm excimer laser excitation followed by rapid radiationless relaxation to the ground electronic state. Pyridine then collides with CO2, populating the high rotational CO2 states with large amounts of translational energy. The CO2 nascent rotational population distribution of the high-J (J = 58-80) tail of the 00(0)0 state was probed at short times following the excimer laser pulse to measure rate constants and probabilities for collisions populating these CO2 rotational states. Doppler spectroscopy was used to measure the CO2 recoil velocity distribution for J = 58-80 of the 00(0)0 state. The energy-transfer distribution function, P(E,E'), from E' - E approximately 1300-7000 cm(-1) was obtained by re-sorting the state-indexed energy-transfer probabilities as a function of DeltaE. P(E,E') is fit to an exponential or biexponential function to determine the average energy transferred in a single collision between pyridine and CO2. Also obtained are fit parameters that can be compared to previously studied systems (pyrazine, C6F6, methylpyrazine, and pyrimidine/CO2). Although the rotational and translational temperatures that describe pyridine/CO2 energy transfer are similar to previous systems, the energy-transfer probabilities are much smaller. P(E,E') fit parameters for pyridine/CO2 and the four previously studied systems are compared to various donor molecular properties. Finally, P(E,E') is analyzed in the context of two models, one indicating that P(E,E') shape is primarily determined by the low-frequency out-of-plane donor vibrational modes, and the other that indicates that P(E,E') shape can be determined from how the donor molecule final density of states changes with DeltaE.

  15. Response measurements for two building structures excited by noise from a large horizontal axis wind turbine generator

    NASA Technical Reports Server (NTRS)

    Hubbard, H. H.; Shepherd, K. P.

    1984-01-01

    Window and wall acceleration measurements and interior noise measurements ere made for two different building structures during excitation by noise from the WTS-4 horizontal axis wind turbine generator operating in a normal power generation mode. With turbine noise input pulses resulted in acceleration pulses for the wall and window elements of the two tests buildings. Response spectra suggest that natural vibration modes of the structures are excited. Responses of a house trailer were substantially greater than those for a building of sturdier construction. Peak acceleration values correlate well with similar data for houses excited by flyover noise from commercial and military airplanes and helicopters, and sonic booms from supersonic aircraft. Interior noise spectra have peaks at frequencies corresponding to structural vibration modes and room standing waves; and the levels for particular frequencies and locations can be higher than the outside levels.

  16. Response measurements for two building structures excited by noise from a large horizontal axis wind turbine generator

    NASA Astrophysics Data System (ADS)

    Hubbard, H. H.; Shepherd, K. P.

    1984-11-01

    Window and wall acceleration measurements and interior noise measurements ere made for two different building structures during excitation by noise from the WTS-4 horizontal axis wind turbine generator operating in a normal power generation mode. With turbine noise input pulses resulted in acceleration pulses for the wall and window elements of the two tests buildings. Response spectra suggest that natural vibration modes of the structures are excited. Responses of a house trailer were substantially greater than those for a building of sturdier construction. Peak acceleration values correlate well with similar data for houses excited by flyover noise from commercial and military airplanes and helicopters, and sonic booms from supersonic aircraft. Interior noise spectra have peaks at frequencies corresponding to structural vibration modes and room standing waves; and the levels for particular frequencies and locations can be higher than the outside levels.

  17. Model Studies of CBES (Chemically Bound Excited States) Decomposition.

    DTIC Science & Technology

    1988-02-01

    J BENARD ET RL. FES 68 SC5467 BSR UNCLSSIFIED AFA -TR-87--S71 F94611-B6-C-0072 F/6l 7/2 ML mhmmommhhhum F fLlflllfsfff.. EEsonhEEE IN12 .... 1 %L...concentrations below 10 torr, using only glass, teflon or stainless steel for construction, and avoiding condensation except of microscopically thin...electric deep fat fryer by a stainless steel support structure. The pot was filled with cooking oil whose temperature (TI) was measured by a metal band

  18. The spectroscopy of singlets and triplets excites electronic states, spatial and electronic structure of hydrocarbons and quantum classifications in chemmotology

    NASA Astrophysics Data System (ADS)

    Obukhov, A. E.

    2016-12-01

    In this work we demonstrate the physical foundations of the spectroscopy of the grounds states: E- and X-ray, (RR) Raman scattering the NMR 1H and 13C and IR-, EPR- absorption and the singlets and triplets electronic excited states in the multinuclear hydrocarbons in chemmotology. The parameters of UV-absorption, RR-Raman scattering of light, the fluorescence and the phosphorescence and day-lasers at the pumping laser and lamp, OLEDs and OTETs- are measurements. The spectral-energy properties are briefly studied. The quantum-chemical LCAO-MO SCF expanded-CI PPP/S and INDO/S methods in the electronic and spatial structure hidrocarbons are considered.

  19. Characteristic length scale of the magnon accumulation in Fe3O4/Pt bilayer structures by incoherent thermal excitation

    NASA Astrophysics Data System (ADS)

    Anadón, A.; Ramos, R.; Lucas, I.; Algarabel, P. A.; Morellón, L.; Ibarra, M. R.; Aguirre, M. H.

    2016-07-01

    The dependence of Spin Seebeck effect (SSE) with the thickness of the magnetic materials is studied by means of incoherent thermal excitation. The SSE voltage signal in Fe3O4/Pt bilayer structure increases with the magnetic material thickness up to 100 nm, approximately, showing signs of saturation for larger thickness. This dependence is well described in terms of a spin current pumped in the platinum film by the magnon accumulation in the magnetic material. The spin current is generated by a gradient of temperature in the system and detected by the Pt top contact by means of inverse spin Hall effect. Calculations in the frame of the linear response theory adjust with a high degree of accuracy the experimental data, giving a thermal length scale of the magnon accumulation (Λ) of 17 ± 3 nm at 300 K and Λ = 40 ± 10 nm at 70 K.

  20. Electronic structure and excitations in oxygen deficient CeO2-δ from DFT calculations

    NASA Astrophysics Data System (ADS)

    Jarlborg, T.; Barbiellini, B.; Lane, C.; Wang, Yung Jui; Markiewicz, R. S.; Liu, Zhi; Hussain, Zahid; Bansil, A.

    2014-04-01

    The electronic structures of supercells of CeO2-δ have been calculated within the density functional theory (DFT). The equilibrium properties such as lattice constants, bulk moduli, and magnetic moments are well reproduced by the generalized gradient approximation (GGA). Electronic excitations are simulated by robust total-energy calculations for constrained states with atomic core holes or valence holes. Pristine ceria CeO2 is found to be a nonmagnetic insulator with magnetism setting in as soon as oxygens are removed from the structure. In the ground state of defective ceria, the Ce-f majority band resides near the Fermi level but appears at about 2 eV below the Fermi level in photoemission spectroscopy experiments due to final-state effects. We also tested our computational method by calculating threshold energies in Ce-M5 and O-K x-ray absorption spectroscopy and comparing theoretical predictions with the corresponding measurements. Our result that f electrons reside near the Fermi level in the ground state of oxygen-deficient ceria is crucial for understanding the catalytic properties of CeO2 and related materials.

  1. Hyperspectral imaging fluorescence excitation scanning for detecting colorectal cancer: pilot study

    NASA Astrophysics Data System (ADS)

    Leavesley, Silas J.; Wheeler, Mikayla; Lopez, Carmen; Baker, Thomas; Favreau, Peter F.; Rich, Thomas C.; Rider, Paul F.; Boudreaux, Carole W.

    2016-03-01

    Optical spectroscopy and hyperspectral imaging have shown the theoretical potential to discriminate between cancerous and non-cancerous tissue with high sensitivity and specificity. To date, these techniques have not been able to be effectively translated to endoscope platforms. Hyperspectral imaging of the fluorescence excitation spectrum represents a new technology that may be well-suited for endoscopic implementation. However, the feasibility of detecting differences between normal and cancerous mucosa using fluorescence excitation-scanning hyperspectral imaging has not been evaluated. The objective of this pilot study was to evaluate the changes in the fluorescence excitation spectrum of resected specimen pairs of colorectal adenocarcinoma and normal colorectal mucosa. Patients being treated for colorectal adenocarcinoma were enrolled. Representative adenocarcinoma and normal colonic mucosa specimens were collected from each case. Specimens were flash frozen in liquid nitrogen. Adenocarcinoma was confirmed by histologic evaluation of H&E permanent sections. Hyperspectral image data of the fluorescence excitation of adenocarcinoma and surrounding normal tissue were acquired using a custom microscope configuration previously developed in our lab. Results demonstrated consistent spectral differences between normal and cancerous tissues over the fluorescence excitation spectral range of 390-450 nm. We conclude that fluorescence excitation-scanning hyperspectral imaging may offer an alternative approach for differentiating adenocarcinoma and surrounding normal mucosa of the colon. Future work will focus on expanding the number of specimen pairs analyzed and will utilize fresh tissues where possible, as flash freezing and reconstituting tissues may have altered the autofluorescence properties.

  2. Numerical and experimental study of a compressive-mode energy harvester under random excitations

    NASA Astrophysics Data System (ADS)

    Li, H. T.; Yang, Z.; Zu, J.; Qin, W. Y.

    2017-03-01

    Piezoelectric energy harvester working in compressive mode has shown outstanding performance under harmonic excitation. However, it is still not clear if the compressive-mode energy harvester can sustain its superiority under random excitations. This paper presents a theoretical and experimental study on a nonlinear compressive-mode piezoelectric energy harvester under random excitations. First, a comprehensive distributed parameter electro-elastic model is developed using the extended Hamilton’s principle and the Euler–Bernoulli beam theory. The embedded force amplification effect of the flexural motion is analytically predicted. Then, the model is numerically solved under random excitations. Strong nonlinear responses was observed in both mechanical and electrical responses. Furthermore, a prototype was fabricated and tested. The experimental data show a good agreement with the model estimations under different level excitations and resistances. The results under random excitation demonstrate that the compressive-mode energy harvester significantly outperforms the state-of-the-art systems in terms of output voltage and normalized power density. If the optimal resistance is chosen in the harvesting circuit, the root mean square power of the prototype will reach three times higher than that of the counterparts.

  3. Theoretical Study of Dual-Direction Dipolar Excitation of Ions in Linear Ion Traps.

    PubMed

    Dang, Qiankun; Xu, Fuxing; Wang, Liang; Huang, Xiaohua; Dai, Xinhua; Fang, Xiang; Wang, Rizhi; Ding, Chuan-Fan

    2016-04-01

    The ion enhanced activation and collision-induced dissociation (CID) by simultaneous dipolar excitation of ions in the two radial directions of linear ion trap (LIT) have been recently developed and tested by experiment. In this work, its detailed properties were further studied by theoretical simulation. The effects of some experimental parameters such as the buffer gas pressure, the dipolar excitation signal phases, power amplitudes, and frequencies on the ion trajectory and energy were carefully investigated. The results show that the ion activation energy can be significantly increased by dual-direction excitation using two identical dipolar excitation signals because of the addition of an excitation dimension and the fact that the ion motion radius related to ion kinetic energy can be greater than the field radius. The effects of higher-order field components, such as dodecapole field on the performance of this method are also revealed. They mainly cause ion motion frequency shift as ion motion amplitude increases. Because of the frequency shift, there are different optimized excitation frequencies in different LITs. At the optimized frequency, ion average energy is improved significantly with relatively few ions lost. The results show that this method can be used in different kinds of LITs such as LIT with 4-fold symmetric stretch, linear quadrupole ion trap, and standard hyperbolic LIT, which can significantly increase the ion activation energy and CID efficiency, compared with the conventional method.

  4. Theoretical Study of Dual-Direction Dipolar Excitation of Ions in Linear Ion Traps

    NASA Astrophysics Data System (ADS)

    Dang, Qiankun; Xu, Fuxing; Wang, Liang; Huang, Xiaohua; Dai, Xinhua; Fang, Xiang; Wang, Rizhi; Ding, Chuan-Fan

    2016-04-01

    The ion enhanced activation and collision-induced dissociation (CID) by simultaneous dipolar excitation of ions in the two radial directions of linear ion trap (LIT) have been recently developed and tested by experiment. In this work, its detailed properties were further studied by theoretical simulation. The effects of some experimental parameters such as the buffer gas pressure, the dipolar excitation signal phases, power amplitudes, and frequencies on the ion trajectory and energy were carefully investigated. The results show that the ion activation energy can be significantly increased by dual-direction excitation using two identical dipolar excitation signals because of the addition of an excitation dimension and the fact that the ion motion radius related to ion kinetic energy can be greater than the field radius. The effects of higher-order field components, such as dodecapole field on the performance of this method are also revealed. They mainly cause ion motion frequency shift as ion motion amplitude increases. Because of the frequency shift, there are different optimized excitation frequencies in different LITs. At the optimized frequency, ion average energy is improved significantly with relatively few ions lost. The results show that this method can be used in different kinds of LITs such as LIT with 4-fold symmetric stretch, linear quadrupole ion trap, and standard hyperbolic LIT, which can significantly increase the ion activation energy and CID efficiency, compared with the conventional method.

  5. Ab initio study on an excited-state intramolecular proton-transfer reaction in ionic liquid.

    PubMed

    Hayaki, Seigo; Kimura, Yoshifumi; Sato, Hirofumi

    2013-06-06

    An excited-state intramolecular proton transfer (ESIPT) reaction of 4'-N,N-dimethylamino-3-hydroxyflavone in room temperature ionic liquid is theoretically investigated using RISM-SCF-SEDD, which is a hybrid method of molecular liquid theory and ab initio molecular orbital theory. The photo-excitation and proton-transfer processes are computed by considering the solvent fluctuation. The calculated absorption and emission energy are in good agreement with the experiments. The changes in the dipole moment indicate that the drastic solvation relaxation is accompanied by the excitation and an ESIPT process, which is consistent with the remarkable dynamic Stokes shift observed in the experiments. We calculated the nonequilibrium free-energy contour as a function of the proton coordinate and the solvation coordinate. We conclude that although immediately after the excitation the barrier height of the ESIPT process is relatively small, the barrier becomes larger as the solvation relaxation to the excited normal state proceeds. The solvation relaxation process is also investigated on the basis of microscopic solvation structure obtained by RISM calculations.

  6. Development of a microwave probe for the optical study of microwave-excited spin physics

    NASA Astrophysics Data System (ADS)

    Ou, Yu-Sheng; Chiu, Yi-Hsin; Adur, Rohan; Odenthal, Patrick; Kawakami, Roland; Hammel, P. Chris; Johnston-Halperin, Ezekiel

    2014-03-01

    We have developed an experimental probe that allows simultaneous broadband microwave excitation and optical excitation/detection at variable temperature and magnetic field. Specifically, we have designed a unique sample probe with a microwave stripline based sample mount that allows for direct optical access to the sample under study within a magneto- optical cryostat. This powerful combination enables optical studies of spintronic systems under microwave excitation using both CW (e.g. photo- and electro-luminescence) and time resolved (e.g. time resolved absorption/transmission and time resolved Kerr rotation, TRKR) techniques. To benchmark the capabilities of this probe we present data demonstrating simultaneous ferromagnetic resonance (FMR) and TRKR in a Fe/MgO/GaAs heterostructure. Such studies have potential applications in the study of FMR driven spin pumping and interaction of free carrier spins with native and engineered defects. MRSEC (DMR-0820414).

  7. A Study of the Nearfield of an Excited Spherical Shell.

    DTIC Science & Technology

    1980-03-17

    The source was located at r = 8.945" measured from the acoustic center of the0 source (LC-32 hydrophone ) at the reference zero degree, while the...Research Laboratory, The Pennsylvania State University, University Park, PA. 31. Watson, E. E. and Rishell, J. H., " Acoustical Farfield Holography ... acoustic , nearfield, spherical, shells, thesis 20 ~ST RACT (Continua on reverse side it necessary end Identify by block number) 20 4 n this study, the

  8. Excited-state molecular structures captured by X-ray transient absorption spectroscopy: a decade and beyond.

    PubMed

    Chen, Lin X; Zhang, Xiaoyi; Lockard, Jenny V; Stickrath, Andrew B; Attenkofer, Klaus; Jennings, Guy; Liu, Di-Jia

    2010-03-01

    Transient molecular structures along chemical reaction pathways are important for predicting molecular reactivity, understanding reaction mechanisms, as well as controlling reaction pathways. During the past decade, X-ray transient absorption spectroscopy (XTA, or LITR-XAS, laser-initiated X-ray absorption spectroscopy), analogous to the commonly used optical transient absorption spectroscopy, has been developed. XTA uses a laser pulse to trigger a fundamental chemical process, and an X-ray pulse(s) to probe transient structures as a function of the time delay between the pump and probe pulses. Using X-ray pulses with high photon flux from synchrotron sources, transient electronic and molecular structures of metal complexes have been studied in disordered media from homogeneous solutions to heterogeneous solution-solid interfaces. Several examples from the studies at the Advanced Photon Source in Argonne National Laboratory are summarized, including excited-state metalloporphyrins, metal-to-ligand charge transfer (MLCT) states of transition metal complexes, and charge transfer states of metal complexes at the interface with semiconductor nanoparticles. Recent developments of the method are briefly described followed by a future prospective of XTA. It is envisioned that concurrent developments in X-ray free-electron lasers and synchrotron X-ray facilities as well as other table-top laser-driven femtosecond X-ray sources will make many breakthroughs and realise dreams of visualizing molecular movies and snapshots, which ultimately enable chemical reaction pathways to be controlled.

  9. Excited-state molecular structures captured by x-ray transient absorption spectroscopy : a decade and beyond.

    SciTech Connect

    Chen, L. X.; Zhang, X.; Lockard, J. V.; Stickrath, A. B.; Attenkofer, K.; Jennings, G.; Liu, D.-J.; Northwestern Univ.

    2010-03-02

    Transient molecular structures along chemical reaction pathways are important for predicting molecular reactivity, understanding reaction mechanisms, as well as controlling reaction pathways. During the past decade, X-ray transient absorption spectroscopy (XTA, or LITR-XAS, laser-initiated X-ray absorption spectroscopy), analogous to the commonly used optical transient absorption spectroscopy, has been developed. XTA uses a laser pulse to trigger a fundamental chemical process, and an X-ray pulse(s) to probe transient structures as a function of the time delay between the pump and probe pulses. Using X-ray pulses with high photon flux from synchrotron sources, transient electronic and molecular structures of metal complexes have been studied in disordered media from homogeneous solutions to heterogeneous solution-solid interfaces. Several examples from the studies at the Advanced Photon Source in Argonne National Laboratory are summarized, including excited-state metalloporphyrins, metal-to-ligand charge transfer (MLCT) states of transition metal complexes, and charge transfer states of metal complexes at the interface with semiconductor nanoparticles. Recent developments of the method are briefly described followed by a future prospective of XTA. It is envisioned that concurrent developments in X-ray free-electron lasers and synchrotron X-ray facilities as well as other table-top laser-driven femtosecond X-ray sources will make many breakthroughs and realise dreams of visualizing molecular movies and snapshots, which ultimately enable chemical reaction pathways to be controlled.

  10. High resolution study of the rotational structure of doubly excited vibrational states of 32S16O18O: The first analysis of the 2ν1, ν1 +ν3 , and 2ν3 bands

    NASA Astrophysics Data System (ADS)

    Ulenikov, O. N.; Bekhtereva, E. S.; Gromova, O. V.; Zamotaeva, V. A.; Kuznetsov, S. I.; Sydow, C.; Bauerecker, S.

    2017-03-01

    The high resolution infrared spectra of the 32S16O18O molecule were recorded with a Bruker IFS 120 HR Fourier transform interferometer for the first time in the region of 1800-2800 cm-1 where the bands 2ν1, ν1 +ν3 , and 2ν3 are located. About 3970, 2960 and 3450 transitions were assigned in the experimental spectra with the maximum values of quantum numbers Jmax. /Kamax. equal to 59/20, 68/25, and 43/18 to the bands 2ν1, ν1 +ν3 , and 2ν3, respectively. The subsequent weighted fit of experimentally assigned transitions was made with the Hamiltonian model which takes into account the resonance interactions between the studied vibrational states. As the result, a set of 39 fitted parameters was obtained which reproduces the initial 3213 ro-vibrational energy values obtained from the assigned transitions with the drms = 2.4 ×10-4cm-1 .

  11. Feasibility study: Monodisperse polymer particles containing laser-excitable dyes

    NASA Technical Reports Server (NTRS)

    Venkateswarlu, Putcha; He, K. X.; Sharma, A.

    1993-01-01

    The optical properties associated with small particles, which include aerosols, hydrosols and solid microspheres have an impact on several areas of science and engineering. Since the advent of high-speed computers and lasers, the interaction of light with matter in the form of small particles with a discontinuous optical boundary relative to the surroundings has been much better understood. Various nonlinear optical effects have been observed involving interaction of a laser beam with both solid microspheres and liquid microdroplets. These include observation of second and third harmonic generation, four wave mixing, optical visibility, two photon absorption, observation of stimulated emission and lasing, and Stimulated Raman Scattering. Many of these effects are observed with laser intensities which are orders of magnitude less than that required by threshold condition for interactions in macroscopic bulk medium. The primary reason for this is twofold. The front surface of the microsphere acts as a thick lens to enhance the internal intensity of the input laser radiation, and the spherical shape of the droplet acts as an optical cavity to provide feedback at specific wavelengths corresponding to the whispering gallery modes or the morphology dependent resonances (MDR's). The most interesting and significant recent finding in this field is undoubtedly the existence of resonance peaks in linear and nonlinear optical spectra. Such resonance peaks are only dependent on the particle morphology, which means the size, shape and refractive index of the particle. Because of the simultaneous presence of these resonances, they have been referred to by many names, including structural resonances, whispering modes or whispering gallery modes, creeping waves, circumferential waves, surfaces modes, and virtual modes. All of these names refer to the same phenomena, i.e. morphology dependent resonances (MDR's) which has already been described and predicted precisely by

  12. Reflection of a TE-polarised Gaussian beam from a layered structure under conditions of resonance excitation of waveguide modes

    SciTech Connect

    Sokolov, V I; Marusin, N V; Molchanova, S I; Savelyev, A G; Khaydukov, E V; Panchenko, V Ya

    2014-11-30

    The problem of reflection of a TE-polarised Gaussian light beam from a layered structure under conditions of resonance excitation of waveguide modes using a total internal reflection prism is considered. Using the spectral approach we have derived the analytic expressions for the mode propagation lengths, widths and depths of m-lines (sharp and narrow dips in the angular dependence of the specular reflection coefficient), depending on the structure parameters. It is shown that in the case of weak coupling, when the propagation lengths l{sub m} of the waveguide modes are mainly determined by the extinction coefficient in the film, the depth of m-lines grows with the mode number m. In the case of strong coupling, when l{sub m} is determined mainly by the radiation of modes into the prism, the depth of m-lines decreases with increasing m. The change in the TE-polarised Gaussian beam shape after its reflection from the layered structure is studied, which is determined by the energy transfer from the incident beam into waveguide modes that propagate along the structure by the distance l{sub m}, are radiated in the direction of specular reflection and interfere with a part of the beam reflected from the working face of the prism. It is shown that this interference can lead to the field intensity oscillations near m-lines. The analysis of different methods for determining the parameters of thin-film structures is presented, including the measurement of mode angles θ{sub m} and the reflected beam shape. The methods are based on simultaneous excitation of a few waveguide modes in the film with a strongly focused monochromatic Gaussian beam, the waist width of which is much smaller than the propagation length of the modes. As an example of using these methods, the refractive index and the thickness of silicon monoxide film on silica substrate at the wavelength 633 nm are determined. (fibre and integrated-optical structures)

  13. Excitation spectra of Ag3-DNA bases complexes: A benchmark study

    NASA Astrophysics Data System (ADS)

    Maksimov, D. A.; Pomogaev, V. A.; Kononov, A. I.

    2017-04-01

    Assessment of different ab initio and TDDFT methods was studied for calculation of the excitation energies of the complexes of pyrimidine bases with positively charged Ag3+ clusters. Performance of CIS, CIS(D), CC2, ADC(2), MP2, and TDDFT techniques with the use of different hybrid-GGA and meta-hybrid-GGA functionals and basis sets is studied. We found that M06-2X functional shows good accuracy in comparison with the ADC(2) ab initio method and that the geometry optimization approach can strongly affect the excitation spectra of the complexes. Our results may have important implications for further studies of ligand-stabilized silver nanoclusters.

  14. Studies of Phonons and Electronic Excitations in Semiconductor Heterostructures

    DTIC Science & Technology

    1992-03-31

    studies are primarily experimental fo- cusing on the technique of Raman scattering. 92-11243 9 2 4 2 7 /1 3 9 f 1118I II 14. SUBJECT TERMS 15.N4BROPAE...drop across the quantum well in units of e/2;k and Q is the external f charge in units of XA/4neL; L and A V a- are the width and the area of the MAX...the domains with F = E,2/ed and F = E13 /ed coexist leading to voltage oscillations associated with the motion of the domain boundary. There is also a

  15. TDDFT study on the excited-state proton transfer of 8-hydroxyquinoline: key role of the excited-state hydrogen-bond strengthening.

    PubMed

    Lan, Sheng-Cheng; Liu, Yu-Hui

    2015-03-15

    Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations have been employed to study the excited-state intramolecular proton transfer (ESIPT) reaction of 8-hydroxyquinoline (8HQ). Infrared spectra of 8HQ in both the ground and the lowest singlet excited states have been calculated, revealing a red-shift of the hydroxyl group (-OH) stretching band in the excited state. Hence, the intramolecular hydrogen bond (O-H···N) in 8HQ would be significantly strengthened upon photo-excitation to the S1 state. As the intramolecular proton-transfer reaction occurs through hydrogen bonding, the ESIPT reaction of 8HQ is effectively facilitated by strengthening of the electronic excited-state hydrogen bond (O-H···N). As a result, the intramolecular proton-transfer reaction would occur on an ultrafast timescale with a negligible barrier in the calculated potential energy curve for the ESIPT reaction. Therefore, although the intramolecular proton-transfer reaction is not favorable in the ground state, the ESIPT process is feasible in the excited state. Finally, we have identified that radiationless deactivation via internal conversion (IC) becomes the main dissipative channel for 8HQ by analyzing the energy gaps between the S1 and S0 states for the enol and keto forms.

  16. Energy, fine structure, hyperfine structure, and radiative transition rates of the high-lying multi-excited states for B-like neon

    NASA Astrophysics Data System (ADS)

    Zhang, Chun Mei; Chen, Chao; Sun, Yan; Gou, Bing Cong; Shao, Bin

    2015-04-01

    The Rayleigh-Ritz variational method with multiconfiguration interaction wave functions is used to obtain the energies of high-lying multi-excited quartet states 1 s 22 s2 pnl and 1 s 22 p 2 nl 4Pe,o ( n ≥ 2) in B-like neon, including the mass polarization and relativistic corrections. The fine structure and hyperfine structure of the excited quartet states for this system are investigated. Configuration structures of the high-lying multi-excited series are further identified by relativistic corrections and fine structure splittings. The transition rates and wavelengths are also calculated. Calculated wavelengths include the quantum electrodynamic effects. The results are compared with other theoretical and experimental data in the literature.

  17. A TDDFT study on the excited-state intramolecular proton transfer (ESIPT): excited-state equilibrium induced by electron density swing.

    PubMed

    Zhang, Mingzhen; Yang, Dapeng; Ren, Baiping; Wang, Dandan

    2013-07-01

    One important issue of current interest is the excited-state equilibrium for some ESITP dyes. However, so far, the information about the driving forces for excited-state equilibrium is very limited. In this work, the time-dependent density functional theory (TDDFT) method was employed to investigate the nature of the excited-state intramolecular proton transfer (ESIPT). The geometric structures, vibrational frequencies, frontier molecular orbitals (MOs) and the potential-energy curves for 1-hydroxy-11H-benzo[b]fluoren-11-one (HHBF) in the ground and the first singlet excited state were calculated. Analysis of the results shows that the intramolecular hydrogen bond of HHBF is strengthened from E to E*. Moreover, it is found that electron density swing between the proton acceptor and donor provides the driving forces for the forward and backward ESIPT, enabling the excited-state equilibrium to be established. Furthermore, we proposed that the photoexcitation and the interchange of position for electron-donating and electron-withdrawing groups are the main reasons for the electron density swing. The potential-energy curves suggest that the forward ESIPT and backward ESIPT may happen on the similar timescale, which is faster than the fluorescence decay of both E* and K* forms.

  18. Excitation spectra of photoluminescence and its kinetics in structures with self-assembled Ge:Si nanoislands

    SciTech Connect

    Yablonskiy, A. N. Baidakova, N. A. Novikov, A. V.; Lobanov, D. N.; Shaleev, M. V.

    2015-11-15

    The spectral and time characteristics of photoluminescence associated with the radiative recombination of charge carriers in SiGe/Si(001) multilayer structures with self-assembled Ge:Si islands are investigated. The time dependences of the photoluminescence of Ge:Si islands in a wide range of delay times after the pump pulse are considered at various optical-excitation levels. The photoluminescence-excitation spectra from Ge(Si) islands in the SiGe/Si(001) structures are investigated in the region of band-to-band and subband optical pumping corresponding to various time components in the photoluminescence-relaxation kinetics. A significant difference in the shape of the excitation spectra is revealed for fast (0–100 μs) and slow (100 μs–50 ms) components of the photoluminescence signal from the islands. The significant dependence of the photoluminescence-excitation spectra of Ge(Si)/Si(001) islands on the optical-pump power is shown to be associated with the prolonged diffusion of nonequilibrium charge carriers from bulk-silicon layers to Ge:Si islands at high excitation levels.

  19. The flow of excitation energy in LHCII monomers: implications for the structural model of the major plant antenna.

    PubMed Central

    Gradinaru, C C; Ozdemir, S; Gülen, D; van Stokkum, I H; van Grondelle, R; van Amerongen, H

    1998-01-01

    Spectral and kinetic information on energy transfer within the light-harvesting complex II (LHCII) monomer was obtained from this subpicosecond transient absorption study, by using selective excitation (663, 669, 672, 678, and 682 nm) of various Chl a absorption bands and detecting the induced changes over the entire Qy region (650-700 nm). It is shown that transfer from the pigment(s) absorbing around 663 nm to the low energy ones occurs in 5 +/- 1 ps, whereas the 670-nm excitation is delivered to the same "destination" in two phases (0.30 +/- 0.05 ps, and 12 +/- 2 ps), and a fast equilibration (lifetime 0.45 +/- 0.05 ps) takes place within the main absorption band (675-680 nm). From comparison with results from similar time-resolved measurements on trimeric samples, it can be concluded that the intramonomeric energy transfer completely determines the spectral equilibration observed in native LHCII complexes. To correlate the measured lifetimes and their associated spectra with the pigment organization within the available structural model of LHCII (. Nature. 367:614-621), extensive but straightforward theoretical modeling was used. Thus it is demonstrated that the pigment assignment (Chl a or Chl b) given by Kuhlbrandt and co-workers cannot simultaneously describe the dichroic spectra and the transient absorption results for the rather homologous LHCII and CP29 proteins. A more recent assignment for CP29, in which a Chl b molecule ("Chl b5") is identified as a Chl a (Dr. R. Bassi, personal communication), leads to a much better description of both CP29 and LHCII. Furthermore, the orientations of the transition dipole moments, which have not been obtained in the crystal structure, are now assigned for most of the Chl's. PMID:9826626

  20. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.

    PubMed

    Herbert, John M; Zhang, Xing; Morrison, Adrian F; Liu, Jie

    2016-05-17

    Single-excitation methods, namely, configuration interaction singles and time-dependent density functional theory (TDDFT), along with semiempirical versions thereof, represent the most computationally affordable electronic structure methods for describing electronically excited states, scaling as [Formula: see text] absent further approximations. This relatively low cost, combined with a treatment of electron correlation, has made TDDFT the most widely used excited-state quantum chemistry method over the past 20+ years. Nevertheless, certain inherent problems (beyond just the accuracy of this or that exchange-correlation functional) limit the utility of traditional TDDFT. For one, it affords potential energy surfaces whose topology is incorrect in the vicinity of any conical intersection (CI) that involves the ground state. Since CIs are the conduits for transitions between electronic states, the TDDFT description of photochemistry (internal conversion and intersystem crossing) is therefore suspect. Second, the [Formula: see text] cost can become prohibitive in large systems, especially those that involve multiple electronically coupled chromophores, for example, the antennae structures of light-harvesting complexes or the conjugated polymers used in organic photovoltaics. In such cases, the smallest realistic mimics might already be quite large from the standpoint of ab initio quantum chemistry. This Account describes several new computational methods that address these problems. Topology around a CI can be rigorously corrected using a "spin-flip" version of TDDFT, which involves an α → β spin-flipping transition in addition to occupied → virtual excitation of one electron. Within this formalism, singlet states are generated via excitation from a high-spin triplet reference state, doublets from a quartet, etc. This provides a more balanced treatment of electron correlation between ground and excited states. Spin contamination is problematic away from the

  1. Thermographic inspection of a wind turbine rotor blade segment utilizing natural conditions as excitation source, Part I: Solar excitation for detecting deep structures in GFRP

    NASA Astrophysics Data System (ADS)

    Worzewski, Tamara; Krankenhagen, Rainer; Doroshtnasir, Manoucher; Röllig, Mathias; Maierhofer, Christiane; Steinfurth, Henrik

    2016-05-01

    This study evaluates whether subsurface features in rotor blades, mainly made of Glass Fibre Reinforced Plastics (GFRP), can generally be detected with "solar thermography". First, the suitability of the sun is tested for acting as a heat source for applying active thermography on a 30 mm thick GFRP test specimen. Second, a defective rotor blade segment is inspected outdoors under ideal natural conditions using the sun as excitation source. Additionally, numerical FEM-simulations are performed and the comparability between experiment and simulation is evaluated for outdoor measurements.

  2. The excitation of long period seismic waves by a source spanning a structural discontinuity

    NASA Astrophysics Data System (ADS)

    Woodhouse, J. H.

    Simple theoretical results are obtained for the excitation of seismic waves by an indigenous seismic source in the case that the source volume is intersected by a structural discontinuity. In the long wavelength approximation the seismic radiation is identical to that of a point source placed on one side of the discontinuity or of a different point source placed on the other side. The moment tensors of these two equivalent sources are related by a specific linear transformation and may differ appreciably both in magnitude and geometry. Either of these sources could be obtained by linear inversion of seismic data but the physical interpretation is more complicated than in the usual case. A source which involved no volume change would, for example, yield an isotropic component if, during inversion, it were assumed to lie on the wrong side of the discontinuity. The problem of determining the true moment tensor of the source is indeterminate unless further assumptions are made about the stress glut distribution; one way to resolve this indeterminancy is to assume proportionality between the integrated stress glut on each side of the discontinuity.

  3. A femtosecond study of excitation-wavelength dependence of solvation dynamics in a vesicle.

    PubMed

    Sen, Pratik; Ghosh, Subhadip; Mondal, Sudip Kumar; Sahu, Kalyanasis; Roy, Durba; Bhattacharyya, Kankan; Tominaga, Keisuke

    2006-07-17

    The dependence of fluorescence and solvation dynamics of coumarin 480 (C480) in a dimyristoyl-phosphatidylcholine (DMPC) vesicle on excitation wavelength (lambda(ex)) was studied with femtosecond fluorescence upconversion. The study revealed an ultrafast 1.5-ps component of solvation that was not detected earlier. C480 exhibits pronounced red-edge excitation shift (REES) by 10 nm in a DMPC vesicle. This is due to the microheterogeneity of the lipid vesicle. In lipids, the probe is distributed in different locations with varying static and dynamic electrostatic responses. Solvent relaxation becomes faster and the amount of dynamic Stokes shift decreases with increasing lambda(ex). For excitation at the red end (lambda(ex) = 430 nm), the solvation time was found to be 1.5 ps. However, for excitation at the blue end, (lambda(ex) = 390 nm), there are two substantially slower components of 250 and 2000 ps. It seems that for lambda(ex) = 390 nm, the major contribution to total emission is due to the probe (C480) molecules in the hydrophobic and restricted locations inside the lipid bilayer. Excitation at 430 nm preferentially selects the probe molecules in a highly mobile environment (water pool of the lipid).

  4. Close-coupling calculations of fine-structure excitation of Ne II due to H and electron collisions

    NASA Astrophysics Data System (ADS)

    Stancil, Phillip C.; Cumbee, Renata; Wang, Qianxia; Loch, Stuart; Pindzola, Michael; Schultz, David R.; Buenker, Robert; McLaughlin, Brendan; Ballance, Connor

    2016-06-01

    Fine-structure transitions within the ground term of ions and neutral atoms dominate the cooling in a variety of molecular regions and also provide important density and temperature diagnostics. While fine-structure rates due to electron collisions have been studied for many systems, data are generally sparse for elements larger than oxygen, at low temperatures, and for collisions due to heavy particles. We provide rate coefficients for H collisions for the first time. The calculations were performed using the quantum molecular-orbital close-coupling approach and the elastic approximation. The heavy-particle collisions use new potential energies for the lowest-lying NeH+ states computed with the MRDCI method. The focus of the electron-impact calculations is to provide fine-structure excitation rate coefficients down to 10 K. We compare with previous calculations at higher temperatures (Griffin et al. 2001), and use a range of calculations to provide an estimate of the uncertainty on our recommended rate coefficients. A brief discussion of astrophysical applications is also provided.Griffin, D.C., et al., 2001, J. Phys. B, 34, 4401This work partially supported by NASA grant No. NNX15AE47G.

  5. Structural determination of a short-lived excited iron(II) complex by picosecond x-ray absorption spectroscopy.

    PubMed

    Gawelda, Wojciech; Pham, Van-Thai; Benfatto, Maurizio; Zaushitsyn, Yuri; Kaiser, Maik; Grolimund, Daniel; Johnson, Steven L; Abela, Rafael; Hauser, Andreas; Bressler, Christian; Chergui, Majed

    2007-02-02

    Structural changes of the iron(II)-tris-bipyridine ([Fe(II)(bpy)(3)](2+)) complex induced by ultrashort pulse excitation and population of its short-lived (< or =0.6 ns) quintet high spin state have been detected by picosecond x-ray absorption spectroscopy. The structural relaxation from the high spin to the low spin state was followed over the entire lifetime of the excited state. A combined analysis of the x-ray-absorption near-edge structure and extended x-ray-absorption fine structure spectroscopy features delivers an Fe-N bond elongation of 0.2 A in the quintet state compared to the singlet ground state.

  6. X-ray excited optical luminescence studies or ZnS and ZnO nanostructures.

    SciTech Connect

    Rosenberg, R. A.; Shenoy, G. K.; Heigl, F.; Lee, S.-T.; Tien, L. -C.; Norton, D.; Pearton, S.; Kim, P.-S. G.; Zhou, X. T.; Sham, T. K.; Experimental Facilities Division; Canadian Synchrotron Radiation Facility; City Univ. of Hong Kong; Univ. of Florida; Univ. of Western Ontario

    2006-01-01

    Due to their potential as optoelectronic devices, luminescing nanostructures have been among the most studied in the recent past. Room-temperature UV lasing has been demonstrated in ZnO nanowires. For highly asymmetric wurtzite structures, the orientation of the emitting luminescent dipole with respect to the excited state polarization can play a role in the luminescence yield. ZnS is an important, wide bandgap (E{sub g} = 3.54 eV for the thermodynamically stable zinc blende form at room temperature) II-VI semiconductor. It has been developed for a number of applications including UV light-emitting diodes, injection lasers and phosphors. In this presentation we will discuss results of a study on ZnS nanostructurees using synchrotron-radiation-based, x-ray-excited optical luminescence (XEOL). Results on ZnO will be presented elsewhere. The experimental approach has been described previously. All measurements were performed on beamline 4-ID-C at the Advanced Photon Source. Samples were prepared by a high-temperature growth technique described previously. Briefly, ZnS powder was placed in the center of a horizontal alumina tube upstream of a Si wafer, which was covered with 2 nm thiol-capped gold nanoparticles (used to catalyze the growth). The tube was heated to 1000 C while an Ar/H{sub 2} gas mixture flowed through the tube. This process resulted in the formation of nanoribbons of lengths in the range 10-100 {micro}m and widths less than 100 nm. The samples were characterized by high-resolution TEM images, which showed large areas of hexagonal wurtzite structure interspersed by nanosized regions with cubic sphalerite structure. Using XEOL, we have determined the local phase of the luminescing sites in ZnS nanowires. The inset of the accompanying figure shows the temperature-dependent optical spectrum obtained when exciting the nanowires with 1100 eV x-rays. There are three main peaks: a band-edge, exiton state at 338 nm, a defect-related emission at 430 nm, and a Au

  7. Study of the vortex-induced pressure excitation source in a Francis turbine draft tube by particle image velocimetry

    NASA Astrophysics Data System (ADS)

    Favrel, A.; Müller, A.; Landry, C.; Yamamoto, K.; Avellan, F.

    2015-12-01

    Francis turbines operating at part-load experience the development of a precessing cavitation vortex rope at the runner outlet, which acts as an excitation source for the hydraulic system. In case of resonance, the resulting pressure pulsations seriously compromise the stability of the machine and of the electrical grid to which it is connected. As such off-design conditions are increasingly required for the integration of unsteady renewable energy sources into the existing power system, an accurate assessment of the hydropower plant stability is crucial. However, the physical mechanisms driving this excitation source remain largely unclear. It is for instance essential to establish the link between the draft tube flow characteristics and the intensity of the excitation source. In this study, a two-component particle image velocimetry system is used to investigate the flow field at the runner outlet of a reduced-scale physical model of a Francis turbine. The discharge value is varied from 55 to 81 % of the value at the best efficiency point. A particular set-up is designed to guarantee a proper optical access across the complex geometry of the draft tube elbow. Based on phase-averaged velocity fields, the evolution of the vortex parameters with the discharge, such as the trajectory and the circulation, is determined for the first time. It is shown that the rise in the excitation source intensity is induced by an enlargement of the vortex trajectory and a simultaneous increase in the precession frequency, as well as the vortex circulation. Below a certain value of discharge, the structure of the vortex abruptly changes and loses its coherence, leading to a drastic reduction in the intensity of the induced excitation source.

  8. Ultrafast excited-state dynamics of tetraphenylethylene studied by semiclassical simulation

    SciTech Connect

    Zhao Guangjiu; Han Keli; Lei Yibo; Dou Yusheng

    2007-09-07

    Detailed simulation study is reported for the excited-state dynamics of photoisomerization of cis-tetraphenylethylene (TPE) following excitation by a femtosecond laser pulse. The technique for this investigation is semiclassical dynamics simulation, which is described briefly in the paper. Upon photoexcitation by a femtosecond laser pulse, the stretching motion of the ethylenic bond of TPE is initially excited, leading to a significant lengthening of ethylenic bond in 300 fs. Twisting motion about the ethylenic bond is activated by the energy released from the relaxation of the stretching mode. The 90 deg. twisting about the ethylenic bond from an approximately planar geometry to nearly a perpendicular conformation in the electronically excited state is completed in 600 fs. The torsional dynamics of phenyl rings which is temporally lagging behind occurs at about 5 ps. Finally, the twisted TPE reverts to the initial conformation along the twisting coordinate through nonadiabatic transitions. The simulation results provide a basis for understanding several spectroscopic observations at molecular levels, including ultrafast dynamic Stokes shift, multicomponent fluorescence, viscosity dependence of the fluorescence lifetime, and radiationless decay from electronically excited state to the ground state along the isomerization coordinate.

  9. Spontaneously Fluctuating Motor Cortex Excitability in Alternating Hemiplegia of Childhood: A Transcranial Magnetic Stimulation Study

    PubMed Central

    Stern, William M.; Desikan, Mahalekshmi; Hoad, Damon; Jaffer, Fatima; Strigaro, Gionata; Sander, Josemir W.; Rothwell, John C.; Sisodiya, Sanjay M.

    2016-01-01

    Background Alternating hemiplegia of childhood is a very rare and serious neurodevelopmental syndrome; its genetic basis has recently been established. Its characteristic features include typically-unprovoked episodes of hemiplegia and other transient or more persistent neurological abnormalities. Methods We used transcranial magnetic stimulation to assess the effect of the condition on motor cortex neurophysiology both during and between attacks of hemiplegia. Nine people with alternating hemiplegia of childhood were recruited; eight were successfully tested using transcranial magnetic stimulation to study motor cortex excitability, using single and paired pulse paradigms. For comparison, data from ten people with epilepsy but not alternating hemiplegia, and ten healthy controls, were used. Results One person with alternating hemiplegia tested during the onset of a hemiplegic attack showed progressively diminishing motor cortex excitability until no response could be evoked; a second person tested during a prolonged bilateral hemiplegic attack showed unusually low excitability. Three people tested between attacks showed asymptomatic variation in cortical excitability, not seen in controls. Paired pulse paradigms, which probe intracortical inhibitory and excitatory circuits, gave results similar to controls. Conclusions We report symptomatic and asymptomatic fluctuations in motor cortex excitability in people with alternating hemiplegia of childhood, not seen in controls. We propose that such fluctuations underlie hemiplegic attacks, and speculate that the asymptomatic fluctuation we detected may be useful as a biomarker for disease activity. PMID:26999520

  10. Vertical Singlet Excitations on Adenine Dimer: A Time Dependent Density Functional Study

    NASA Astrophysics Data System (ADS)

    Crespo-Hernández, Carlos E.; Marai, Christopher N. J.

    2007-12-01

    The condense phase, excited state dynamics of the adenylyl(3'→5')adenine (ApA) dinucleotide has been previously studied using transient absorption spectroscopy with femtosecond time resolution (Crespo-Hernández et al. Chem. Rev. 104, 1977-2019 (2004)). An ultrafast and a long-lived component were observed with time constants of <1 ps and 60±16 ps, respectively. Comparison of the time constants measured for the dinucleotide with that for the adenine nucleotide suggested that the fast component observed in ApA could be assigned to monomer dynamics. The long-lived component observed in ApA was assigned to an excimer state that originates from a fraction of base stacked conformations present at the time of excitation. In this contribution, supermolecule calculations using the time dependent implementation of density functional theory is used to provide more insights on the origin of the initial Franck-Condon excitations. Monomer-like, localized excitations are observed for conformations having negligible base stacking interactions, whereas delocalized excitations are predicted for conformations with significant vertical base-base overlap.

  11. Calculations of Excitation Functions of Some Structural Fusion Materials for ( n, t) Reactions up to 50 MeV Energy

    NASA Astrophysics Data System (ADS)

    Tel, E.; Durgu, C.; Aktı, N. N.; Okuducu, Ş.

    2010-06-01

    Fusion serves an inexhaustible energy for humankind. Although there have been significant research and development studies on the inertial and magnetic fusion reactor technology, there is still a long way to go to penetrate commercial fusion reactors to the energy market. Tritium self-sufficiency must be maintained for a commercial power plant. For self-sustaining (D-T) fusion driver tritium breeding ratio should be greater than 1.05. So, the working out the systematics of ( n, t) reaction cross sections is of great importance for the definition of the excitation function character for the given reaction taking place on various nuclei at different energies. In this study, ( n, t) reactions for some structural fusion materials such as 27Al, 51V, 52Cr, 55Mn, and 56Fe have been investigated. The new calculations on the excitation functions of 27Al( n, t)25Mg, 51V( n, t)49Ti, 52Cr( n, t)50V, 55Mn( n, t)53Cr and 56Fe( n, t)54Mn reactions have been carried out up to 50 MeV incident neutron energy. In these calculations, the pre-equilibrium and equilibrium effects have been investigated. The pre-equilibrium calculations involve the new evaluated the geometry dependent hybrid model, hybrid model and the cascade exciton model. Equilibrium effects are calculated according to the Weisskopf-Ewing model. Also in the present work, we have calculated ( n, t) reaction cross-sections by using new evaluated semi-empirical formulas developed by Tel et al. at 14-15 MeV energy. The calculated results are discussed and compared with the experimental data taken from the literature.

  12. Simulation and Theoretical Study of Spontaneous Excitation of Convective Cells by Kinetic Alfven Waves

    NASA Astrophysics Data System (ADS)

    Lin, Yu; Zonca, Fulvio; Chen, Liu

    2015-11-01

    It has been recently demonstrated that, generally, electrostatic (ES) and magnetostatic (MS) convective cells (CCs), or zonal flows, can be excited simultaneously by kinetic Alfven waves (KAWs). In this paper, spontaneous excitations of electrostatic as well as magnetostatic convective cells by KAWs are investigated through hybrid simulations, and the results are compared with the analytical theory based on the nonlinear gyrokinetic equations. In the hybrid simulation, ions are treated as fully kinetic particles, and electrons are treated as a massless fluid. It is found that finite ion-Larmor-radius (FILR) effects play a crucial. Furthermore, ES and MS convective cells are intrinsically coupled and must be treated on an equal footing. Excellent agreement is obtained for mode structure and generation rate of convective cells by KAW, demonstrating that ESCC and MSCC are indeed coupled, and that spontaneous CC excitation is suppressed at long wavelength, showing the crucial destabilizing role of FILR effects in the excitation via modulational instabilities. This work is supported by US DoE, NSF, ITER-CN, and NSFC grants.

  13. A study of quasi-mode parametric excitations in lower-hybrid heating of tokamak plasmas

    NASA Astrophysics Data System (ADS)

    Villalon, E.; Bers, A.

    1980-03-01

    A detailed linear and non-linear analysis of quasi-mode parametric excitations, relevant to experiments in supplementary heating of tokamak plasmas, is presented. The linear analysis includes the full ion-cyclotron harmonic quasi-mode spectrum, while the nonlinear one, considering depletion of the pump electric field, is applied to the recent Alcator A heating experiment. The quasi-mode excitations are studied independently for the plasma edge and the main bulk of the plasma, and for the two typical regimes in overall density. It is concluded that the excited spectrum has a frequency close to the initial pump frequency, while the wave-number spectrum may be different from the initial linear spectrum.

  14. Hydrodynamic study of edge spin-vortex excitations of fractional quantum Hall fluid

    NASA Astrophysics Data System (ADS)

    Rabiu, M.; Mensah, S. Y.; Seini, I. Y.; Abukari, S. S.

    2016-07-01

    We undertake a theoretical study of edge spin-vortex excitations in fractional quantum Hall fluid. This is done in view of quantised Euler hydrodynamics theory. The dispersions of true excitations for fractions within 0 ≤ ν ≤ 1 are simulated which exhibit universal similarities and differences in behaviour. The differences arise from different edge smoothness and spin (pseudo-spin) polarisations, in addition to spin-charge competition. In particular, tuning the spin-charge factor causes coherent spin flipping associated with partial and total polarisations of edge spin-vortices. This observation is tipped as an ideal mechanism for realisation of functional spintronic devices.

  15. Study of the beam-foil excitation mechanism using Cl projectiles, 2 10 MeV

    NASA Astrophysics Data System (ADS)

    Jupén, C.; Denne, B.; Ekberg, J. O.; Engström, L.; Litzén, U.; Martinson, I.; Tai-Meng, W.; Trigueiros, A.; Veje, E.

    1982-11-01

    We have studied beam-foil excitation of chlorine projectiles by means of optical spectrometry, in the projectile energy range 2-10 MeV. This is a preliminary report, concentrating on the 3p and 3d level excitations in Cl VII (sodium-like chlorine) and in Cl VIII (neon-like chlorine). A discussion of the results is given, and it is concluded that the 3p and 3d levels in Cl VII and Cl VIII are populated by the same mechanism, namely molecular-orbital electron promotions.

  16. Excited baryons

    SciTech Connect

    Mukhopadhyay, N.C.

    1986-01-01

    The status of the theory of the low-energy approach to hadron structure is reviewed briefly by surveying a few relevant models. A few examples of tests needed to sort out the predictions of different models pertaining to the quark-gluon structure of hadrons are discussed, and given the resulting physics objectives, a few experimental options for excited baryon research at CFBAF are suggested. (LEW)

  17. The red edge excitation shift phenomenon can be used to unmask protein structural ensembles: implications for NEMO-ubiquitin interactions.

    PubMed

    Catici, Dragana A M; Amos, Hope E; Yang, Yi; van den Elsen, Jean M H; Pudney, Christopher R

    2016-06-01

    To understand complex molecular interactions, it is necessary to account for molecular flexibility and the available equilibrium of conformational states. Only a small number of experimental approaches can access such information. Potentially steady-state red edge excitation shift (REES) spectroscopy can act as a qualitative metric of changes to the protein free energy landscape (FEL) and the equilibrium of conformational states. First, we validate this hypothesis using a single Trp-containing protein, NF-κB essential modulator (NEMO). We provide detailed evidence from chemical denaturation studies, macromolecular crowding studies, and the first report of the pressure dependence of the REES effect. Combination of these data demonstrate that the REES effect can report on the 'ruggedness' of the FEL and we present a phenomenological model, based on realistic physical interpretations, for fitting steady-state REES data to allow quantification of this aspect of the REES effect. We test the conceptual framework we have developed by correlating findings from NEMO ligand-binding studies with the REES data in a range of NEMO-ligand binary complexes. Our findings shed light on the nature of the interaction between NEMO and poly-ubiquitin, suggesting that NEMO is differentially regulated by poly-ubiquitin chain length and that this regulation occurs via a modulation of the available equilibrium of conformational states, rather than gross structural change. This study therefore demonstrates the potential of REES as a powerful tool for tackling contemporary issues in structural biology and biophysics and elucidates novel information on the structure-function relationship of NEMO and key interaction partners.

  18. Electron spectroscopy studies of argon K-shell excitation and vacancy cascades

    SciTech Connect

    Southworth, S.H.; MacDonald, M.A.; LeBrun, T.; Azuma, Y.; Cooper, J.W.

    1995-02-01

    Electron spectroscopy combined with tunable synchrotron radiation has been used for studies of Ar K-shell excitation and vacancy decay processes. In addition, electrons and fluorescent X-rays have been recorded in coincidence to select subsets of the ejected electron spectra. Examples are presented for Ar 1s photoelectrons and KLL and LMM Auger spectra.

  19. Multiple hydrogen bonding in excited states of aminopyrazine in methanol solution: time-dependent density functional theory study.

    PubMed

    Chai, Shuo; Yu, Jie; Han, Yong-Chang; Cong, Shu-Lin

    2013-11-01

    Aminopyrazine (AP) and AP-methanol complexes have been theoretically studied by using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The excited-state hydrogen bonds are discussed in detail. In the ground state the intermolecular multiple hydrogen bonds can be formed between AP molecule and protic solvents. The AP monomer and hydrogen-bonded complex of AP with one methanol are photoexcited initially to the S2 state, and then transferred to the S1 state via internal conversion. However the complex of AP with two methanol molecules is directly excited to the S1 state. From the calculated electronic excited energies and simulated absorption spectra, we find that the intermolecular hydrogen bonds are strengthened in the electronic excited states. The strengthening is confirmed by the optimized excited-state geometries. The photochemical processes in the electronic excited states are significantly influenced by the excited-state hydrogen bond strengthening.

  20. Early time excited-state structural evolution of pyranine in methanol revealed by femtosecond stimulated Raman spectroscopy.

    PubMed

    Wang, Yanli; Liu, Weimin; Tang, Longteng; Oscar, Breland; Han, Fangyuan; Fang, Chong

    2013-07-25

    To understand chemical reactivity of molecules in condensed phase in real time, a structural dynamics technique capable of monitoring molecular conformational motions on their intrinsic time scales, typically on femtoseconds to picoseconds, is needed. We have studied a strong photoacid pyranine (8-hydroxypyrene-1,3,6-trisulfonic acid, HPTS, pK(a)* ≈ 0) in pure methanol and observed that excited-state proton transfer (ESPT) is absent, in sharp contrast with our previous work on HPTS in aqueous solutions wherein ESPT prevails following photoexcitation. Two transient vibrational marker bands at ~1477 (1454) and 1532 (1528) cm(-1) appear in CH3OH (CD3OD), respectively, rising within the instrument response time of ~140 fs and decaying with 390-470 (490-1400) fs and ~200 ps time constants in CH3OH (CD3OD). We attribute the mode onset to small-scale coherent proton motion along the pre-existing H-bonding chain between HPTS and methanol, and the two decay stages to the low-frequency skeletal motion-modulated Franck-Condon relaxation within ~1 ps and subsequent rotational diffusion of H-bonding partners in solution before fluorescence. The early time kinetic isotope effect (KIE) of ~3 upon methanol deuteration argues active proton motions particularly within the first few picoseconds when coherent skeletal motions are underdamped. Pronounced quantum beats are observed for high-frequency modes consisting of strong phenolic COH rocking (1532 cm(-1)) or H-out-of-plane wagging motions (952 cm(-1)) due to anharmonic coupling to coherent low-frequency modes impulsively excited at ca. 96, 120, and 168 cm(-1). The vivid illustration of atomic motions of HPTS in varying H-bonding geometry with neighboring methanol molecules unravels the multidimensional energy relaxation pathways immediately following photoexcitation, and provides compelling evidence that, in lieu of ESPT, the photoacidity of HPTS promptly activates characteristic low-frequency skeletal motions to search phase

  1. Sound transmission in the chest under surface excitation - An experimental and computational study with diagnostic applications

    PubMed Central

    Peng, Ying; Dai, Zoujun; Mansy, Hansen A.; Sandler, Richard H.; Balk, Robert A; Royston, Thomas. J

    2014-01-01

    Chest physical examination often includes performing chest percussion, which involves introducing sound stimulus to the chest wall and detecting an audible change. This approach relies on observations that underlying acoustic transmission, coupling, and resonance patterns can be altered by chest structure changes due to pathologies. More accurate detection and quantification of these acoustic alterations may provide further useful diagnostic information. To elucidate the physical processes involved, a realistic computer model of sound transmission in the chest is helpful. In the present study, a computational model was developed and validated by comparing its predictions with results from animal and human experiments which involved applying acoustic excitation to the anterior chest while detecting skin vibrations at the posterior chest. To investigate the effect of pathology on sound transmission, the computational model was used to simulate the effects of pneumothorax on sounds introduced at the anterior chest and detected at the posterior. Model predictions and experimental results showed similar trends. The model also predicted wave patterns inside the chest, which may be used to assess results of elastography measurements. Future animal and human tests may expand the predictive power of the model to include acoustic behavior for a wider range of pulmonary conditions. PMID:25001497

  2. Sound transmission in the chest under surface excitation: an experimental and computational study with diagnostic applications.

    PubMed

    Peng, Ying; Dai, Zoujun; Mansy, Hansen A; Sandler, Richard H; Balk, Robert A; Royston, Thomas J

    2014-08-01

    Chest physical examination often includes performing chest percussion, which involves introducing sound stimulus to the chest wall and detecting an audible change. This approach relies on observations that underlying acoustic transmission, coupling, and resonance patterns can be altered by chest structure changes due to pathologies. More accurate detection and quantification of these acoustic alterations may provide further useful diagnostic information. To elucidate the physical processes involved, a realistic computer model of sound transmission in the chest is helpful. In the present study, a computational model was developed and validated by comparing its predictions with results from animal and human experiments which involved applying acoustic excitation to the anterior chest, while detecting skin vibrations at the posterior chest. To investigate the effect of pathology on sound transmission, the computational model was used to simulate the effects of pneumothorax on sounds introduced at the anterior chest and detected at the posterior. Model predictions and experimental results showed similar trends. The model also predicted wave patterns inside the chest, which may be used to assess results of elastography measurements. Future animal and human tests may expand the predictive power of the model to include acoustic behavior for a wider range of pulmonary conditions.

  3. Effect of hydration on the lowest singlet PiPi* excited-state geometry of guanine: a theoretical study.

    PubMed

    Shukla, M K; Leszczynski, Jerzy

    2005-09-15

    An ab-initio computational study was performed to investigate the effect of explicit hydration on the ground and lowest singlet PiPi* excited-state geometry and on the selected stretching vibrational frequencies corresponding to the different NH sites of the guanine acting as hydrogen-bond donors. The studied systems consisted of guanine interacting with one, three, five, six, and seven water molecules. Ground-state geometries were optimized at the HF level, while excited-state geometries were optimized at the CIS level. The 6-311G(d,p) basis set was used in all calculations. The nature of potential energy surfaces was ascertained via the harmonic vibrational frequency analysis; all structures were found minima at the respective potential energy surfaces. The changes in the geometry and the stretching vibrational frequencies of hydrogen-bond-donating sites of the guanine in the ground and excited state consequent to the hydration are discussed. It was found that the first solvation shell of the guanine can accommodate up to six water molecules. The addition of the another water molecule distorts the hydrogen-bonding network by displacing other neighboring water molecules away from the guanine plane.

  4. Coherent phonon excitation and linear thermal expansion in structural dynamics and ultrafast electron diffraction of laser-heated metals

    NASA Astrophysics Data System (ADS)

    Tang, Jau

    2008-04-01

    In this study, we examine the ultrafast structural dynamics of metals induced by a femtosecond laser-heating pulse as probed by time-resolved electron diffraction. Using the two-temperature model and the Grüneisen relationship we calculate the electron temperature, phonon temperature, and impulsive force at each atomic site in the slab. Together with the Fermi-Pasta-Ulam anharmonic chain model we calculate changes of bond distance and the peak shift of Bragg spots or Laue rings. A laser-heated thin slab is shown to exhibit "breathing" standing-wave behavior, with a period equal to the round-trip time for sound wave and a wavelength twice the slab thickness. The peak delay time first increases linearly with the thickness (<70nm for aluminum and <200nm for gold), but becomes less dependent if further thickness increases. Coherent phonon excitation and propagation from the stressed bulk atoms due to impulsive forces as well as the linear thermal expansion due to lattice temperature jump are shown to contribute to the overall structural changes. Differences between these two mechanisms and their dependence on film thickness and other factors are discussed.

  5. Photoelectron Spectroscopic Study on Decay Processes of Core-Excited States of NaNO2

    NASA Astrophysics Data System (ADS)

    Kamada, Masao; Azuma, Junpei; Ueda, Yuki; Yamamoto, Isamu; Imamura, Masaki; Takahashi, Kazutoshi

    2015-05-01

    The absorption and resonant photoelectron spectra of NaNO2 films have been measured at Na-L, N-K, and O-K core levels. The complete understanding of the electronic structures of NaNO2 in a wide energy region is proposed in a band scheme. Resonant photoelectron spectra indicate that the lowest excited states of N-K and O-K excitations (NK-LES and OK-LES) decay predominantly through participator and spectator Auger processes, whereas the normal Auger decay process is negligibly small. The decay probabilities of the NK-LES and OK-LES through the participator Auger process are estimated to be about 47 and 54%, respectively. The delocalization lifetimes of the NK-LES and OK-LES are also estimated to be more than 40 and 28 fs, respectively.

  6. Theoretical study of time-resolved luminescence in semiconductors. II. Pulsed excitation

    NASA Astrophysics Data System (ADS)

    Maiberg, Matthias; Scheer, Roland

    2014-09-01

    In the second part of this series, we studied TRL decay on semiconductor layers and thin film homostructures after a pulsed excitation by simulation with Synopsys TCAD® and by mathematical approximation. Again, our working example is Cu(In,Ga)Se2. We investigate the influence of the excitation pulse length, axial diffusion, bulk-defects, and defects at the contacts, as well as space charge on the TRL-decay separately by quasi one-dimensional simulations of semiconductor layers and semiconductor homostructures. Material parameters like defect density, carrier mobility, and surface recombination velocity are varied in a wide range, such that the calculations are applicable to other semiconductors. We further study the influence of multi-pulse excitation. We show how material parameters such as carrier lifetime and carrier mobility can be extracted from the TRL transients and how the samples can be characterized by excitation dependent measurements in the open circuit case. We can explain some effects found in luminescence experiments, like an increased decay in semiconductor junctions due to the electric field in the space charge region. However, we also discuss the effect of charge storage which may lead to decreased decay. It is revealed that under high injection conditions single layers within a semiconductor stack can be characterized in terms of carrier lifetime.

  7. Molecular Level Understanding of Interfaces and Excited State Electronic Structure in Organic Solar Cells Using Soft X-ray Techniques

    NASA Astrophysics Data System (ADS)

    Gliboff, Matthew

    Transparent conductive oxides like indium tin oxide (ITO) are common substrates for optoelectronic devices, including organic light emitting diodes and organic solar cells. Tailoring the interface between the oxide and the active layer by adjusting the work function or wettability of the oxide can improve the performance of these devices in both emissive and photovoltaic applications. Molecular design of self-assembled monolayers (SAMs) allows for a range of surface properties using the same oxide material. The molecular ordering and conformation adopted by the SAMs determine properties such as work function and wettability at these critical interfaces. I use angle-dependent near edge x-ray absorption fine structure (NEXAFS) spectroscopy, to determine the molecular orientations of a variety of dipolar phosphonic acid surface modifiers. For a model system, phenylphosphonic acid on indium zinc oxide, the SAMs prove to be surprisingly well-oriented, with the phenyl ring adopting a well-defined tilt angle of 12-16° from the surface normal. The NEXAFS results agree with polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS) results and orientations calculated from density functional theory (DFT). These results not only provide a detailed picture of the molecular structure of a technologically important class of SAMs, but they also resolve a long-standing ambiguity regarding the vibrational-mode assignments for phosphonic acids on oxide surfaces, thus improving the utility of PM-IRRAS for future studies. The effect of fluorination on the orientation of these phosponic-acid SAMs is non-trivial, due to the combined effects of the fluorination on binding mode and steric packing. The latter effects are found to be more dominant in aliphatic SAMs, leading to a more upright orientation in the fluorinated SAM. In the aromatic case, the fluorinated SAM adopted a less upright orientation which I attribute to changes in binding mode. The relationship

  8. Excitation of plasmons in Ag/Fe/W structure by spin-polarized electrons

    SciTech Connect

    Samarin, Sergey N.; Kostylev, Mikhail; Williams, J. F.; Artamonov, Oleg M.; Baraban, Alexander P.; Guagliardo, Paul

    2015-09-07

    Using Spin-polarized Electron-Energy Loss Spectroscopy (SPEELS), the plasmon excitations were probed in a few atomic layers thick Ag film deposited on an Fe layer or on a single crystal of W(110). The measurements were performed at two specular geometries with either a 25° or 72° angle of incidence. On a clean Fe layer (10 atomic layers thick), Stoner excitation asymmetry was observed, as expected. Deposition of a silver film on top of the Fe layer dramatically changed the asymmetry of the SPEELS spectra. The spin-effect depends on the kinematics of the scattering: angles of incidence and detection. The spin-dependence of the plasmon excitations in the silver film on the W(110) surface and on the ferromagnetic Fe film is suggested to arise from the spin-active Ag/W or Ag/Fe interfaces.

  9. Experimental and computational studies on the electronic excited states of nitrobenzene

    NASA Astrophysics Data System (ADS)

    Krishnakumar, Sunanda; Das, Asim Kumar; Singh, Param Jeet; Shastri, Aparna; Rajasekhar, B. N.

    2016-11-01

    The gas phase electronic absorption spectrum of nitrobenzene (C6H5NO2) in the 4.5-11.2 eV region is recorded using synchrotron radiation with a view to comprehend the nature of the excited states. Electronic excited states of nitrobenzene are mainly classified as local excitations within the benzene ring or nitro group and charge transfer excitations between the benzene and nitro group, with some transitions showing percentage from both. The nature of molecular orbitals, their orderings and energies are obtained from density functional theory calculations which help in assigning partially assigned/unassigned features in earlier photoelectron spectroscopy studies. Optimized geometry of ionic nitrobenzene predicts redistribution of charge density in the benzene ring rather than the nitro group resulting in stabilization of the benzene ring π orbitals in comparison to the neutral molecule. Time dependent density functional theory computations are found to describe the experimental spectra well with respect to energies, relative intensities and nature of the observed transitions in terms of valence, Rydberg or charge transfer type. New insights into the interpretation of 1B2u←1A1g and 1B1u←1A1g shifted benzene transitions in light of the present computational calculations are presented. The first few members of the ns, np and nd type Rydberg series in nitrobenzene, converging to the first six ionization potentials, identified in the spectra as weak but sharp peaks are reported for the first time. In general, transitions to the lowest three unoccupied molecular orbitals 4b1, 3a2 and 5b1 are valence or charge transfer in nature, while excitations to higher orbitals are predominantly Rydberg in nature. This work presents a consolidated experimental study and theoretical interpretation of the electronic absorption spectrum of nitrobenzene.

  10. Etude numerique et experimentale de la reponse vibro-acoustique des structures raidies a des excitations aeriennes et solidiennes

    NASA Astrophysics Data System (ADS)

    Mejdi, Abderrazak

    Les fuselages des avions sont generalement en aluminium ou en composite renforces par des raidisseurs longitudinaux (lisses) et transversaux (cadres). Les raidisseurs peuvent etre metalliques ou en composite. Durant leurs differentes phases de vol, les structures d'avions sont soumises a des excitations aeriennes (couche limite turbulente : TBL, champs diffus : DAF) sur la peau exterieure dont l'energie acoustique produite se transmet a l'interieur de la cabine. Les moteurs, montes sur la structure, produisent une excitation solidienne significative. Ce projet a pour objectifs de developper et de mettre en place des strategies de modelisations des fuselages d'avions soumises a des excitations aeriennes et solidiennes. Tous d'abord, une mise a jour des modeles existants de la TBL apparait dans le deuxieme chapitre afin de mieux les classer. Les proprietes de la reponse vibro-acoustique des structures planes finies et infinies sont analysees. Dans le troisieme chapitre, les hypotheses sur lesquelles sont bases les modeles existants concernant les structures metalliques orthogonalement raidies soumises a des excitations mecaniques, DAF et TBL sont reexamines en premier lieu. Ensuite, une modelisation fine et fiable de ces structures est developpee. Le modele est valide numeriquement a l'aide des methodes des elements finis (FEM) et de frontiere (BEM). Des tests de validations experimentales sont realises sur des panneaux d'avions fournis par des societes aeronautiques. Au quatrieme chapitre, une extension vers les structures composites renforcees par des raidisseurs aussi en composites et de formes complexes est etablie. Un modele analytique simple est egalement implemente et valide numeriquement. Au cinquieme chapitre, la modelisation des structures raidies periodiques en composites est beaucoup plus raffinee par la prise en compte des effets de couplage des deplacements planes et transversaux. L'effet de taille des structures finies periodiques est egalement pris en

  11. Solar Coronal Structure Study

    NASA Technical Reports Server (NTRS)

    Bruner, Marilyn E.; Saba, Julia; Strong, Keith; Nitta, Nariaki; Harvey, Karen

    1997-01-01

    The subject of this investigation is the study the physics of the solar corona through the analysis of the EUV and UV data produced by two flights (12 May 1992 and 25 April 1994) of the Lockheed Solar Plasma Diagnostics Experiment (SPDE) sounding rocket payload, in combination with Yohkoh and groundbased data. These joint datasets are useful for understanding the physical state of the solar atmosphere from the photosphere to the corona at the time of the rocket flights. Each rocket flight produced both spectral and imaging data. Highlights of this initial year of the contract included compilation, scaling and co-alignment of image sets, substantial progress on the Bright Point study, initial work on the Active Region and Large Scale Structure studies, DRSC slit-aspect determination work and calibration activities. One paper was presented at the 1997 Annual Meeting of the AAS/SPD in Bozeman, Montana. An initial set of calibrated spectra were placed into the public domain via the World Wide Web. Three Quarterly Progress Reports have been submitted; progress for the fourth quarter of the contract is summarized in this Final Contract Report. The intent of the investigation is to compare the physics of small- and medium-scale structure with that of large-scale structures with weak fields. A study has been identified in each size domain. The calibration of the rocket data forms an important element of the work. Of equal importance is the slit-aspect solution, which determines the correspondence between locations along the spectrograph slit and points on the solar disk.

  12. Study of the plasma and runaway electrons during inductionless current excitation in the V-20 torsatron

    SciTech Connect

    Bocharov, V.K.; Volkov, Y.F.; Dyatlov, V.G.; Kornienko, V.P.; Mitina, N.I.

    1982-05-01

    Inductionless current excitation has been studied in the V-20 torsatron with the plasma parameters n = 10/sup 12/--10/sup 13/ cm/sup -3/ and T/sub e/ = 40--60 eV. Since the plasma current was excited only in the initial stage of the discharge, it was possible to study the events in the plasma both with and without current flow. The plasma conductivity determined from measurements of the current and the voltage is an order of magnitude below the classical value calculated from the measured electron temperature. The discharge conditions under which a large number (Nroughly-equal(2--3)x10/sup 11/) of runaway electrons appear were studied. It is shown that the runaway occurs continuously throughout the discharge. When a certain limiting energy is reached (this energy depends on the confining properties of the confinement system), the runaway electrons escape from the confinement volume.

  13. Red and blue shift of liquid water's excited states: A many body perturbation study

    NASA Astrophysics Data System (ADS)

    Ziaei, Vafa; Bredow, Thomas

    2016-08-01

    In the present paper, accurate optical absorption spectrum of liquid H2O is calculated in the energy range of 5-20 eV to probe the nature of water's excited states by means of many body perturbation approach. Main features of recent inelastic X-ray measurements are well reproduced, such as a bound excitonic peak at 7.9 eV with a shoulder at 9.4 eV as well as the absorption maximum at 13.9 eV, followed by a broad shoulder at 18.4 eV. The spectrum is dominated by excitonic effects impacting the structures of the spectrum at low and higher energy regimes mixed by single particle effects at high energies. The exciton distribution of the low-energy states, in particular of S1, is highly anisotropic and localized mostly on one water molecule. The S1 state is essentially a HOCO-LUCO (highest occupied crystal orbital - lowest unoccupied crystal orbital) transition and of intra-molecular type, showing a localized valence character. Once the excitation energy is increased, a significant change in the character of the electronically excited states occurs, characterized through emergence of multiple quasi-particle peaks at 7.9 eV in the quasi-particle (QP) transition profile and in the occurring delocalized exciton density distribution, spread over many more water molecules. The exciton delocalization following a change of the character of excited states at around 7.9 eV causes the blue shift of the first absorption band with respect to water monomer S1. However, due to reduction of the electronic band gap from gas to liquid phase, following enhanced screening upon condensation, the localized S1 state of liquid water is red-shifted with respect to S1 state of water monomer. For higher excitations, near vertical ionization energy (11 eV), quasi-free electrons emerge, in agreement with the conduction band electron picture. Furthermore, the occurring red and blue shift of the excited states are independent of the coupling of resonant and anti-resonant contributions to the

  14. Nonradiative Relaxation Mechanisms of UV Excited Phenylalanine Residues: A Comparative Computational Study.

    PubMed

    Mališ, Momir; Došlić, Nađa

    2017-03-21

    The present work is directed toward understanding the mechanisms of excited state deactivation in three neutral model peptides containing the phenylalanine residue. The excited state dynamics of theγL(g+)folded form of N-acetylphenylalaninylamide (NAPA B) and its amide-N-methylated derivative (NAPMA B) is reviewed and compared to the dynamics of the monohydrated structure of NAPA (NAPAH). The goal is to unravel how the environment, and in particular solvation, impacts the photodynamics of peptides. The systems are investigated using reaction path calculations and surface hopping nonadiabatic dynamics based on the coupled cluster doubles (CC2) method and time-dependent density functional theory. The work emphasizes the role that excitation transfer from the phenylππ*to amidenπ*state plays in the deactivation of the three systems and shows how the ease of out-of-plane distortions of the amide group determines the rate of population transfer between the two electronic states. The subsequent dynamics on thenπ*state is barrierless along several pathways and leads to fast deactivation to the ground electronic state.

  15. Studies of long range order and excitations in the iron arsenide superconductors

    NASA Astrophysics Data System (ADS)

    Pratt, Daniel K.

    The study of iron based superconductors began in 2006 when the compound LaOFeP was found to have a superconducting transition at a modest temperature Tc of 3.2 K. Because elemental iron is a strong ferromagnet, this discovery was a great surprise due to the fact that magnetic moments are generally associated with magnetic pair breaking. Soon after this discovery, variations of these superconductors were made through chemical substitutions and the Tc rose to 55 K two years later. The explosion of research that has followed these discoveries has led to the synthesis of several families of iron based superconductors whose high values of Tc are second only to the cuprates and which bringing them into the field of high temperature superconductivity (SC). This thesis focuses on how pressure and electron doping effect the crystallographic and magnetic properties of the iron based superconductors (Ca,Ba)Fe2 As2 which are part of a group of compounds known as 122s. Upon cooling, these compounds undergo a dual structural-magnetic transition from a tetragonal paramagnetic state to an orthorhombic and antiferromagnetic state. By tuning the pressure or dopant concentration knob, we have been able to show clearly that this has the effect of suppressing the magnetism and associated structural transition observed in un-doped or ambient pressure compounds. Neutron scattering measurements on CaFe2 As2 under pressure have demonstrated that the onset of superconductivity is observed after the stabilization of the room-temperature tetragonal phase at low temperatures under non-hydrostatic pressure. For the case of electron doping BaFe 2 As2, it is clear that a sufficient suppression of structural and magnetic ordering transitions is necessary for the appearance and optimization of superconductivity. These studies have provided key information about the static magnetic ordering and the associated magnetic excitations, and have allowed for the attempt to address questions about the

  16. Study of Boundary Structures.

    DTIC Science & Technology

    1982-09-01

    THEORY OF ABC-CBA STACKING BOUNDARY IN fcc STRUCTURE .......... 11 - 4 TRANSITIONS AND PHASE EQUILIBRIA AMONG GRAIN BOUNDARY STRUCTURES...19 B THEORY OF ABC-CBA STACKING BOUNDARY IN fcc STRUCTURE .......... 37 C TRANSITIONS AND PHASE EQUILIBRIA AMONG GRAIN BOUNDARY...layer structure. 10 SECTION 3 THEORY OF ABC-CBA STACKING BOUNDARY IN fcc STRUCTURE The (111) planes of the fcc structure is stacked as ABCABC... as

  17. Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study

    NASA Astrophysics Data System (ADS)

    Arulmozhiraja, Sundaram; Coote, Michelle L.; Hasegawa, Jun-ya

    2015-11-01

    Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning's cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the excitation energy calculated for the important n-π∗ state agrees well with the experimental value. A recent study by Pratt and co-workers concluded that significant mixing of π-π∗ and n-π∗ states leads to major change in the magnitude and direction of the dipole moment of the upper state vibrational level in the 0,0 + 280 cm-1 band in the S1←S0 transition when compared to that of the zero-point level of the S1 state. The present study, however, shows that all the four lowest lying excited states, 1Lb π-π∗, 1La π-π∗, n-π∗, and π-σ∗, cross each other in one way or another, and hence, significant state mixing between them is likely. The upper state vibrational level in the 0,0 + 280 cm-1 band in the S1←S0 transition benefits from this four-state mixing and this can explain the change in magnitude and direction of the dipole moment of the S1 excited vibrational level. This multistate mixing, and especially the involvement of π-σ∗ state in mixing, could also provide a route for hydrogen atom detachment reactions. The electronic spectra of benzimidazole, a closely related system, were also investigated in the present study.

  18. Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study

    SciTech Connect

    Arulmozhiraja, Sundaram Coote, Michelle L.; Hasegawa, Jun-ya

    2015-11-28

    Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning’s cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the excitation energy calculated for the important n–π{sup ∗} state agrees well with the experimental value. A recent study by Pratt and co-workers concluded that significant mixing of π-π{sup ∗} and n-π{sup ∗} states leads to major change in the magnitude and direction of the dipole moment of the upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition when compared to that of the zero-point level of the S{sub 1} state. The present study, however, shows that all the four lowest lying excited states, {sup 1}L{sub b} π-π{sup ∗}, {sup 1}L{sub a} π-π{sup ∗}, n-π{sup ∗}, and π-σ{sup ∗}, cross each other in one way or another, and hence, significant state mixing between them is likely. The upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition benefits from this four-state mixing and this can explain the change in magnitude and direction of the dipole moment of the S{sub 1} excited vibrational level. This multistate mixing, and especially the involvement of π-σ{sup ∗} state in mixing, could also provide a route for hydrogen atom detachment reactions. The electronic spectra of benzimidazole, a closely related system, were also investigated in the present study.

  19. Study of two-photon excitation spectra of organic compounds absorbing in the UV region

    SciTech Connect

    Babenko, V A; Sychev, Andrei A

    2004-12-31

    A method is proposed for recording two-photon excitation (TPE) spectra of organic compounds with the help of picosecond pulses from a dye laser tunable in the range from 550 to 640 nm. The TPE spectra are obtained for organic scintillators and drugs: paraterphenyl in liquid and solid phases, stilbene single crystal and Streptocid powder, having a one-photon absorption band in the region from 270 to 350 nm. It is shown that the vibronic structure in the TPE spectra of these compounds is independent of their aggregate state and is an individual characteristic of each of the compounds. (active media)

  20. Improving the sensitivity of high-frequency subharmonic imaging with coded excitation: A feasibility study

    PubMed Central

    Shekhar, Himanshu; Doyley, Marvin M.

    2012-01-01

    Purpose: Subharmonic intravascular ultrasound imaging (S-IVUS) could visualize the adventitial vasa vasorum, but the high pressure threshold required to incite subharmonic behavior in an ultrasound contrast agent will compromise sensitivity—a trait that has hampered the clinical use of S-IVUS. The purpose of this study was to assess the feasibility of using coded-chirp excitations to improve the sensitivity and axial resolution of S-IVUS. Methods: The subharmonic response of Targestar-pTM, a commercial microbubble ultrasound contrast agent (UCA), to coded-chirp (5%–20% fractional bandwidth) pulses and narrowband sine-burst (4% fractional bandwidth) pulses was assessed, first using computer simulations and then experimentally. Rectangular windowed excitation pulses with pulse durations ranging from 0.25 to 3 μs were used in all studies. All experimental studies were performed with a pair of transducers (20 MHz/10 MHz), both with diameter of 6.35 mm and focal length of 50 mm. The size distribution of the UCA was measured with a CasyTM Cell counter. Results: The simulation predicted a pressure threshold that was an order of magnitude higher than that determined experimentally. However, all other predictions were consistent with the experimental observations. It was predicted that: (1) exciting the agent with chirps would produce stronger subharmonic response relative to those produced by sine-bursts; (2) increasing the fractional bandwidth of coded-chirp excitation would increase the sensitivity of subharmonic imaging; and (3) coded-chirp would increase axial resolution. The experimental results revealed that subharmonic-to-fundamental ratios obtained with chirps were 5.7 dB higher than those produced with sine-bursts of similar duration. The axial resolution achieved with 20% fractional bandwidth chirps was approximately twice that achieved with 4% fractional bandwidth sine-bursts. Conclusions: The coded-chirp method is a suitable excitation strategy for

  1. Studies of Plasma Instability Processes Excited by Ground Based High Power HF ("Heating") Facilities

    DTIC Science & Technology

    2001-04-01

    by ground based high power HF (’ heating ’) facilities 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER Dr. Alexander...Prescribed by ANSI Std. Z39-18 Grant SPC 00-4010 Final Report STUDIES OF PLASMA INSTABILITY PROCESSES EXCITED BY GROUND BASED HIGH POWER HF (" HEATING ...growing field of ionospheric HF heating . The main new results can be summarized as following: 1. Two sets of observations of suprathermal electrons

  2. The structure of the high-energy spin excitations in YBa2Cu3O6+x

    NASA Astrophysics Data System (ADS)

    Hayden, Stephen

    2005-03-01

    The most obvious feature in the magnetic excitations of high-Tc superconductors is the so-called `resonance-mode'. This mode is strongly coupled to the superconductivity, however, it has not been found in the La2-x(Ba,Sr)xCuO4 family and is not universally present in Bi2Sr2CaCu2O8+δ. Here we use inelastic neutron scattering to characterize other excitations at higher energies which may be relevant to the superconductive pairing in YBa2Cu3O6.6. We observe a square-shaped continuum of excitations in reciprocal space [1]. These excitations have energies greater than the superconducting pairing energy, are present at Tc, and have spectral weight far exceeding that of the `resonance'. The discovery of similar excitations in La2-xBaxCuO4 [2] suggests that they are a general property of the copper oxides, and a candidate for mediating the electron pairing. Our data show that the high-energy magnetic excitations in the high-temperature superconductor YBa2Cu3O6.6 consists of a continuum of scattering bounded by a square and peaked at wavevector positions Qɛ =(1/2±ɛ,1/2±ɛ) and (1/2±ɛ,1/2ɛ). A similar structure is observed in the high-energy magnetic excitations of the magnetically ordered but weakly superconducting compound La1.85Ba0.125CuO4 [2]. This suggests there is universality, both in the low-energy and the high-energy spin dynamics between two very different classes of high-Tc superconductor. [1] S.M. Hayden, H.A. Mook, P.C. Dai, T.G. Perring, and F. Dogan, Nature 429, 531-534 (2004) [2] J.M. Tranquada, H. Woo, T.G. Perring, H. Goka, G.D. Gu , G. Xu, M. Fujita, K.Yamada K, Nature 429, 534-538 (2004).

  3. Fibroblast proliferation alters cardiac excitation conduction and contraction: a computational study*

    PubMed Central

    Zhan, He-qing; Xia, Ling; Shou, Guo-fa; Zang, Yun-liang; Liu, Feng; Crozier, Stuart

    2014-01-01

    In this study, the effects of cardiac fibroblast proliferation on cardiac electric excitation conduction and mechanical contraction were investigated using a proposed integrated myocardial-fibroblastic electromechanical model. At the cellular level, models of the human ventricular myocyte and fibroblast were modified to incorporate a model of cardiac mechanical contraction and cooperativity mechanisms. Cellular electromechanical coupling was realized with a calcium buffer. At the tissue level, electrical excitation conduction was coupled to an elastic mechanics model in which the finite difference method (FDM) was used to solve electrical excitation equations, and the finite element method (FEM) was used to solve mechanics equations. The electromechanical properties of the proposed integrated model were investigated in one or two dimensions under normal and ischemic pathological conditions. Fibroblast proliferation slowed wave propagation, induced a conduction block, decreased strains in the fibroblast proliferous tissue, and increased dispersions in depolarization, repolarization, and action potential duration (APD). It also distorted the wave-front, leading to the initiation and maintenance of re-entry, and resulted in a sustained contraction in the proliferous areas. This study demonstrated the important role that fibroblast proliferation plays in modulating cardiac electromechanical behaviour and which should be considered in planning future heart-modeling studies. PMID:24599687

  4. A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives

    SciTech Connect

    Deng, Yunfeng; Gao, Bin; Deng, Mingsen; Luo, Yi

    2014-03-28

    The core-hole excitation spectra—near-edge x-ray absorption spectroscopy (NEXAFS), x-ray emission spectroscopy (XES), and x-ray photoelectron spectroscopy (XPS) shake-up satellites have been simulated at the level of density functional theory for the azafullerene C{sub 59}N and its derivatives (C{sub 59}N){sup +}, C{sub 59}HN, (C{sub 59}N){sub 2}, and C{sub 59}N–C{sub 60}, in which the XPS shake-up satellites were simulated using our developed equivalent core hole Kohn-Sham (ECH-KS) density functional theory approach [B. Gao, Z. Wu, and Y. Luo, J. Chem. Phys. 128, 234704 (2008)] which aims for the study of XPS shake-up satellites of large-scale molecules. Our calculated spectra are generally in good agreement with available experimental results that validates the use of the ECH-KS method in the present work. The nitrogen K-edge NEXAFS, XES, and XPS shake-up satellites spectra in general can be used as fingerprints to distinguish the azafullerene C{sub 59}N and its different derivatives. Meanwhile, different carbon K-edge spectra could also provide detailed information of (local) electronic structures of different molecules. In particular, a peak (at around 284.5 eV) in the carbon K-edge NEXAFS spectrum of the heterodimer C{sub 59}N–C{sub 60} is confirmed to be related to the electron transfer from the C{sub 59}N part to the C{sub 60} part in this charge-transfer complex.

  5. Isovector and isoscalar dipole excitations in 9Be and 10Be studied with antisymmetrized molecular dynamics

    NASA Astrophysics Data System (ADS)

    Kanada-En'yo, Yoshiko

    2016-02-01

    Isovector and isoscalar dipole excitations in 9Be and 10Be are investigated in the framework of antisymmetrized molecular dynamics, in which angular-momentum and parity projections are performed. In the present method, 1p-1h excitation modes built on the ground state and a large amplitude α -cluster mode are taken into account. The isovector giant dipole resonance (GDR) in E >20 MeV shows the two-peak structure, which is understood from the dipole excitation in the 2 α core part with the prolate deformation. Because of valence neutron modes against the 2 α core, low-energy E 1 resonances appear in E <20 MeV, exhausting about 20 % of the Thomas-Reiche-Kuhn sum rule and 10 % of the calculated energy-weighted sum. The dipole resonance at E ˜15 MeV in 10Be can be interpreted as the parity partner of the ground state having a 6He+α structure and has remarkable E 1 strength because of the coherent contribution of two valence neutrons. The isoscalar dipole strength for some low-energy resonances is significantly enhanced by the coupling with the α -cluster mode. For the E 1 strength of 9Be, the calculation overestimates the energy-weighted sum (EWS) in the low-energy (E <20 MeV) and GDR (20

  6. Induced structural defects in Ti-doped ZnO and its two-photon-excitation

    NASA Astrophysics Data System (ADS)

    Martínez Julca, Milton A.; Rivera, Ivonnemary; Santillan Mercado, Jaime; Sierra, Heidy; Perales-Pérez, Oscar

    2016-03-01

    ZnO is a well-known luminescent material that reacts with light to generate free radicals enabling its use in cancer treatment by Photodynamic Therapy (PDT). Unfortunately, up to know, the photo-excitation of ZnO-based materials' requires excitation with ultraviolet light, which limits their biomedical applications. In this regard, this work investigates the effect of Ti species incorporation into the lattice of ZnO nanoparticles (NPs) with the aim of improving the corresponding optical properties and enabling the two-photoexcitation with 690nm-light (near infrared light). A modified polyol-based route was used to synthesize pure and Ti-doped (9% at.) ZnO NPs. X-ray diffraction confirmed the formation of ZnO-wurtzite whereas Scanning Electron Microscopy confirmed the formation of monodispersed 100-nm NPs. Raman Spectroscopy measurements evidenced the presence of zinc interstitials (Zni) and oxygen vacancies (VO) in the host oxide strcuture. Asynthesized NPs were excited using the technique of two-photon fluorescence microscopy (TPFM). The photoluminescence (PL) spectra generated from the analysis of TPFM images revealed a high emission peak presence in the green region (555 nm) that was assigned to VO. Also, a weak but noticeable band at 420 nm was detected, which is attributed to electron transition from the shallow donor level of Zni to the valence band. These PL transitions will favor triplet states formation necessary to yield cytotoxic reactive oxygen species. Furthermore, the presence of the PL peaks confirmed the Ti-ZnO NPs capacity to be excited by 690-nm light, thus, opening new possibilities for this NPs to be used in lightinduced bio-medical applications.

  7. Ab initio study of phonon-induced dephasing of plasmon excitations in silver quantum dots

    NASA Astrophysics Data System (ADS)

    Guo, Zhenyu; Habenicht, Bradley F.; Liang, Wan-Zhen; Prezhdo, Oleg V.

    2010-03-01

    Phonon-induced pure dephasing of electronic excitations in silver quantum dots (QDs) is investigated with ab initio molecular dynamics at ambient and low temperatures. Three types of electronic states are studied corresponding to bulk, surface, and plasmon excitations. The electron-phonon coupling is strongest for bulk states and decreases for surface and plasmon states. The plasmon states dephase within 30-40 fs, which is consistent with the recent experiments [M. Z. Liu, M. Pelton, and P. Guyot-Sionnest, Phys. Rev. B 79, 035418 (2009)]. The dephasing time shows weak dependence on the QD size but changes significantly with temperature. The bulk, surface, and plasmon states couple primarily to low-frequency acoustic phonons.

  8. The Study Of Excited States In 12N With Radioactive Ion Beams From BEARS

    NASA Astrophysics Data System (ADS)

    Galindo-Uribarri, A.; Gomez Del Campo, J.; Larochelle, Y.; Liang, F.; Shapira, D.; Varner, R.; Wiescher, M. C.; Powell, J.; Cerny, J.; McMahan, M. A.; O'Neil, J. P.

    2003-03-01

    Radioactive ion beams of 55 MeV 11C from the BEARS project at LBNL and a thick-target technique were used to study resonant states in 12N. With a reaction in inverse kinematics an excitation function of elastic scattering cross section was measured in a single exposure covering the center of mass energy range between 300 keV to 1100 keV. The elastic scattering reaction 11C(p,p)11C is related to the reaction 11C(p,γ)12N, an important branch point in the hot pp chains and a determinant of the evolution of supermassive stars. The data was analyzed using the R-matrix code MULTI. Preliminary results suggests that the first excited state in 12N (0.96 MeV) might play a more important role in determining the 11C(p,γ)12N reaction rate than previously believed.

  9. Study of isospin violating phi excitation in e+e- → ωπ0

    NASA Astrophysics Data System (ADS)

    Li, Gang; Zhang, Yuan-Jiang; Zhao, Qiang

    2009-08-01

    We study the reaction e+e- → ωπ0 in the vicinity of the phi mass region. The isospin-violating phi excitation is accounted for by two major mechanisms. One is electromagnetic transition and the other is strong isospin violations. For the latter, we consider contributions from the intermediate hadronic meson loops and phi-ρ0 mixing as the major mechanisms via the t- and s-channel transitions, respectively. By fitting the recent KLOE data, we succeed in constraining the model parameters and extracting the phi → ωπ0 branching ratio. It shows that the branching ratio is sensitive to the phi excitation line shape and background contributions. Some crucial insights into the correlation between isospin violation and Okubo-Zweig-Iizuka rule evading transitions are also learned.

  10. Adducing crystalline features from Raman scattering studies of cubic SiC using different excitation wavelengths

    NASA Astrophysics Data System (ADS)

    Chen, Shuai; Wan, Lingyu; Xie, Deng; Qiu, Zhi Ren; Jiang, Xiaodong; Tin, Chin-Che; Feng, Zhe Chuan

    2017-03-01

    A series of cubic 3C–SiC/Si samples with different thicknesses grown by chemical vapor deposition (CVD) was studied by Raman spectroscopy using laser excitation with different wavelengths plus spectral line shape analysis via two theoretical methods. Through comparative UV and visible excitation Raman measurements and theoretical analysis, the TO intensity was mainly affected by laser penetration depth and crystalline quality. The difference spectra were utilized to remove the second-order Raman signal from Si substrate. Using theoretical Raman simulation on LO-phonon and plasmon-coupling (LOPC) mode, the top layer near to the surface has big difference in electrical and optical properties compared to the deeper layer.

  11. Electron-impact Excitation of Ni II: Effective Collision Strengths for Optically Allowed Fine-structure Transitions

    NASA Astrophysics Data System (ADS)

    Cassidy, C. M.; Ramsbottom, C. A.; Scott, M. P.

    2011-09-01

    In this paper, we present collision strengths and Maxwellian averaged effective collision strengths for the electron-impact excitation of Ni II. Attention is expressly concentrated on the optically allowed fine-structure transitions between the 3d 9, 3d 84s, and 3d 74s 2 even parity levels and the 3d 84p and 3d 74s 4p odd parity levels. The parallel RMATRXII R-matrix package has been recently extended to allow for the inclusion of relativistic fine-structure effects. This suite of codes has been utilized in conjunction with the parallel PSTGF and PSTGICF programs in order to compute converged total collision strengths for the allowed transitions with which this study is concerned. All 113 LS terms identified with the 3d 9, 3d 84s, 3d 74s 2, 3d 84p, and 3d 74s 4p basis configurations were included in the target wavefunction representation, giving rise to a sophisticated 295 jj-level, 1930 coupled channel scattering complex. Maxwellian averaged effective collision strengths have been computed at 30 individual electron temperatures ranging from 30 to 1,000,000 K. This range comfortably encompasses all temperatures significant to astrophysical and plasma applications. The convergence of the collision strengths is exhaustively investigated and comparisons are made with previous theoretical works, where significant discrepancies exist for the majority of transitions. We conclude that intrinsic in achieving converged collision strengths and thus effective collision strengths for the allowed transitions is the combined inclusion of contributions from the (N + 1) partial waves extending to a total angular momentum value of L = 50 and further contributions from even higher partial waves accomplished by employing a "top-up" procedure.

  12. Microfabrication of extracellular matrix structures using multipohoton-excited photochemistry: Application to modeling ovarian tissue in vitro

    NASA Astrophysics Data System (ADS)

    Ajeti, Visar

    The extracellular matrix plays a crucial role in tissue development, differentiation and homeostasis by providing the necessary biophysical and biochemical cues for the cells. In tumors, the composition and the structure of the microenvironment is thought to be manipulated by the cancers cells to support proliferative growth and enhanced migration as means of facilitated metastasis. Current in vitro tools to address these mechanistic events in tumor progression are lacking in part due to the difficulty in recapitulating the complexity of the composition and nanoarchitecture of the tumor microenvironment. In this thesis, we explore the feasibility of multiphoton-excited photochemistry as a fabrication tool for generating in vitro scaffolds that are highly repeatable, biologically relevant and relatively affordable in a research setting. The power of this technique lays in the capabilities of crosslinking whole extracellular matrix proteins in three dimensions (3D) to recreate key topographical features of the tissue with sub-micron resolution and high fidelity. The technological developments we present here enable direct translation of matrix topographies by using the high resolution image data of the tissue samples as a fabrication template. To this effect, we have applied the fabrication technique to generate gradients of crosslinked proteins as means of studying the role of haptotaxis in ovarian and breast cancers. Our findings show that cancer cells modulate their migration velocity and persistence in response to the changes in the composition of the extracellular matrix. In addition, we have examined structural features of the stroma in relation to cancer migration dynamics. We find that by recreating highly aligned nanoarchitectural features prevalent in cancer stroma, we see permissive and enhanced cell migration with cell morphologies similar to in vivo. We believe multiphoton fabrication to be an enabling tool in the next generation of tissue scaffolding

  13. Non-typical fluorescence studies of excited and ground state proton and hydrogen transfer

    NASA Astrophysics Data System (ADS)

    Gil, Michał; Kijak, Michał; Piwoński, Hubert; Herbich, Jerzy; Waluk, Jacek

    2017-03-01

    Fluorescence studies of tautomerization have been carried out for various systems that exhibit single and double proton or hydrogen translocation in various environments, such as liquid and solid condensed phases, ultracold supersonic jets, and finally, polymer matrices with single emitters. We focus on less explored areas of application of fluorescence for tautomerization studies, using porphycene, a porphyrin isomer, as an example. Fluorescence anisotropy techniques allow investigations of self-exchange reactions, where the reactant and product are formally identical. Excitation with polarized light makes it possible to monitor tautomerization in single molecules and to detect their three-dimensional orientation. Analysis of fluorescence from single vibronic levels of jet-isolated porphycene not only demonstrates coherent tunneling of two internal protons, but also indicates that the process is vibrational mode-specific. Next, we present bifunctional proton donor-acceptor systems, molecules that are able, depending on the environment, to undergo excited state single intramolecular or double intermolecular proton transfer. For molecules that have donor and acceptor groups located in separate moieties linked by a single bond, excited state tautomerization can be coupled to mutual twisting of the two subunits.

  14. TD-DFT and DFT/MRCI study of electronic excitations in Violaxanthin and Zeaxanthin

    NASA Astrophysics Data System (ADS)

    Götze, Jan Philipp; Thiel, Walter

    2013-03-01

    We report vibrationally broadened Franck-Condon (FC) spectra of Violaxanthin (Vx) and Zeaxanthin (Zx) for the lowest-energy 1Ag → 1Bu band that arises from the bright HOMO → LUMO single-electron excitation. Geometries were optimized using standard (1Ag) and time-dependent (1Bu) density functional theory (DFT) at the (TD-)CAM-B3LYP/6-31G(d) level, both in the gas phase and in acetone using a polarizable continuum model (PCM). DFT/MRCI multireference calculations were performed at the optimized (TD)-CAM-B3LYP structures to evaluate the energies of doubly excited states that are not accessible to linear response TD-DFT theory. The FC spectra were calculated using the time-independent (TI) scheme. The calculated spectra of Vx and Zx are very similar, with a red shift of about 0.1 eV for Zx relative to Vx, which is in agreement with the experimental data. The predicted spectral peaks of Vx and Zx deviate from experiment by less than 0.1 eV when performing the calculations in the gas phase. In the presence of acetone (PCM model), there are larger deviations so that a state specific correction scheme needs to be applied, which accounts for non-equilibrium solvent relaxation. The 1Ag → 1Bu vertical absorption energies and the corresponding vertical fluorescence energies from TD-CAM-B3LYP and DFT/MRCI agree reasonably well. The DFT/MRCI absorption and fluorescence energies for the doubly excited 2Ag and 2Bu states are found to be rather sensitive to the underlying geometry, in particular to the bond length alternation in the polyene chain. In acetone (PCM), Vx and Zx show little bond alternation, and thus the doubly excited Bu state becomes the lowest excited Bu state. (TD)-CAM-B3LYP appears to be suitable for generating realistic geometries for higher-level calculations in such molecules.

  15. Time-resolved x-ray excited optical luminescence studies of II-VI semiconductor nanowires

    NASA Astrophysics Data System (ADS)

    Rosenberg, R. A.; Lee, S.-T.; Kim, P.-S. G.

    2005-03-01

    Due to quantum confinement effects nanostructures often exhibit unique and intriguing fluorescence behavior. X-ray excited optical luminescence (XEOL) provides the capability to chemically map the sites responsible for producing low energy (1-6 eV) fluorescence. By taking advantage of the time structure of the x-ray pulses at the Advanced Photon Source, it also possible to determine the dynamic behavior of the states involved in the luminescence. In this presentation we show how this technique can be utilized to understand the XEOL from ZnS, ZnTe, and ZnO nanowires. Time-gated optical spectra show that the high-energy, band-edge states have a short lifetime while the lower-energy, deep-levels have a relatively long lifetime. X-ray excitation curves are obtained using the relevant optical photons as signals and compared to the corresponding x-ray absorption spectra. We will show how these results enable us to determine the local structure of the luminescent site(s).

  16. Ultrafast-electron-diffraction studies of predamaged tungsten excited by femtosecond optical pulses

    NASA Astrophysics Data System (ADS)

    Mo, M.; Chen, Z.; Li, R.; Wang, Y.; Shen, X.; Dunning, M.; Weathersby, S.; Makasyuk, I.; Coffee, R.; Zhen, Q.; Kim, J.; Reid, A.; Jobe, K.; Hast, C.; Tsui, Y.; Wang, X.; Glenzer, S.

    2016-10-01

    Tungsten is considered as the main candidate material for use in the divertor of magnetic confinement fusion reactors. However, radiation damage is expected to occur because of its direct exposure to the high flux of hot plasma and energetic neutrons in fusion environment. Hence, understanding the material behaviors of W under these adverse conditions is central to the design of magnetic fusion reactors. To do that, we have recently developed an MeV ultrafast electron diffraction probe to resolve the structural evolution of optically excited tungsten. To simulate the radiation damage effect, the tungsten samples were bombarded with 500 keV Cu ions. The pre-damaged and pristine W's were excited by 130fs, 400nm laser pulses, and the subsequent heated system was probed with 3.2MeV electrons. The pump probe measurement shows that the ion bombardment to the W leads to larger decay in Bragg peak intensities as compared to pristine W, which may be due to a phonon softening effect. The measurement also shows that pre-damaged W transitions into complete liquid phase for conditions where pristine W stays solid. Our new capability is able to test the theories of structural dynamics of W under conditions relevant to fusion reactor environment. The research was funded by DOE Fusion Energy Science under FWP #100182.

  17. In situ studies of nanoscale electromechanical behavior of nacre under flexural stresses using band excitation PFM.

    PubMed

    Li, Tao; Chen, Lei; Zeng, Kaiyang

    2013-04-01

    In this paper, we have studied the electromechanical coupling behaviors of nacre under non-destructive flexural stresses. Band excitation piezoresponse force microscopy is used as the primary tool to characterize the piezoelectric properties of nacre. This method can differentiate various constituents in nacre at the nanoscale and track their in situ responses under tensile and compressive stresses. The local ferroelectric hysteresis behaviors of nacre are also studied. Based on the hysteresis loops observed under different stress states, various phenomena, including the stress-induced internal field and energy loss, are revealed in this study.

  18. Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna

    NASA Astrophysics Data System (ADS)

    Basurto, Luis; Zope, Rajendra R.; Baruah, Tunna

    2016-05-01

    We report an electronic structure study of a multichromophoric molecular complex containing two of each borondipyrromethane dye, Zn-tetraphenyl-porphyrin, bisphenyl anthracene and a fullerene. The snowflake shaped molecule behaves like an antenna capturing photon at different frequencies and transferring the photon energy to the porphyrin where electron transfer occurs from the porphyrin to the fullerene. The study is performed within density functional formalism using large polarized Guassian basis sets (12,478 basis functions in total). The energies of the HOMO and LUMO states in the complex, as adjudged by the ionization potential and the electron affinity values, show significant differences with respect to their values in participating subunits in isolation. These differences are also larger than the variations of the ionization potential and electron affinity values observed in non-bonded C60-ZnTPP complexes in co-facial arrangement or end-on orientations. An understanding of the origin of these differences is obtained by a systematic study of the effect of structural strain, the presence of ligands, the effect of orbital delocalization on the ionization energy and the electron affinity. Finally, a few lowest charge transfer energies involving electronic transitions from the porphyrin component to the fullerene subunit of the complex are predicted.

  19. Spin-wave excitations induced by spin current in spin-valve structures

    NASA Astrophysics Data System (ADS)

    Liu, Haoliang; Sun, Dali; Zhang, Chuang; Groesbeck, Matthew; Vardeny, Zeev Valy; Department of Physics; Astronomy, University of Utah, Salt Lake City, Utah 84112, USA Team

    2016-03-01

    We have investigated the magnetization dynamics of NiFe/Pt/Co spin-valve structures with different Pt layer thickness, using a broadband ferromagnetic resonance (FMR) and Brillouin light scattering (BLS) at ambient temperature. We found that the Gilbert damping factor, α of the two ferromagnetic (FM) layer films in the spin-valve structure are significantly larger than α of each individual FM layer. We interpret the increase in α in the spin-valve configuration as due to an interaction between the FM layers mediated by the induced spin current through the Pt interlayer when FMR conditions are met for one of the FM. This was verified by BLS of the spin-valve structure, in which the magnons density in the adjacent FM layer is enhanced upon FMR of the other FM layer. We have studied this spin-current-mediated interaction as a function of the Pt interlayer. Work supported by the MURI-AFOSR Grant FA9550-14-1-0037, and the UofU facility center supported by NSF-MRSEC Grant DMR-1121252.

  20. Ultrafast Excited-State Dynamics of 6-Azauracil Studied by Femtosecond Transient Absorption Spectroscopy.

    PubMed

    Hua, XinZhong; Hua, LinQiang; Liu, XiaoJun

    2015-12-31

    The excited-state dynamics of 6-azauracil in different solvents have been studied using femtosecond transient absorption spectroscopy. The molecule is populated to the S2 state with a pump pulse at 264 nm. Broad-band white light continuum which covers from 320 to 600 nm is used as the probe. With a global fitting analysis of the measured transient spectra, three decay time constants, i.e., <0.3, 5.2 ± 0.1, and >1000 ps, are directly obtained in the solvent of acetonitrile. These newly observed lifetime constants are important in clarifying its decay dynamics as well as in providing a criterion for the ultrafast dynamics simulations in 6-azauracil using quantum chemical theories. In combination with previous theoretical works, the main decay channel is proposed: the initially populated S2 decays to S1 through internal conversion in <0.3 ps, followed by an intersystem crossing from S1 to T1 in 5.2 ± 0.1 ps. The >1000 ps component is due to the decay of the T1 state. A comparison of the excited-state dynamics in different solvents reveals that the decay from S1 to T1 shows a clear dependence on the polarity of the solvents. With higher polarity, the S1 excited state decays faster. This observation is in line with the prediction by Etinski et al. [ Phys. Chem. Chem. Phys. 2010 , 12 , 15665 - 15671 ], where a blue-shift of the T1 state potential energy surface leading to an increase of the intersystem crossing rate was proposed. With the new information obtained in the present measurement, a clearer picture of the decay dynamics of 6-azauracil on the S2 excited state is provided.

  1. A relativistic time-dependent density functional study of the excited states of the mercury dimer

    SciTech Connect

    Kullie, Ossama E-mail: ossama.kullie@unistra.fr

    2014-01-14

    In previous works on Zn{sub 2} and Cd{sub 2} dimers we found that the long-range corrected CAMB3LYP gives better results than other density functional approximations for the excited states, especially in the asymptotic region. In this paper, we use it to present a time-dependent density functional (TDDFT) study for the ground-state as well as the excited states corresponding to the (6s{sup 2} + 6s6p), (6s{sup 2} + 6s7s), and (6s{sup 2} + 6s7p) atomic asymptotes for the mercury dimer Hg{sub 2}. We analyze its spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian as implemented in DIRAC-PACKAGE. A comparison with the literature is given as far as available. Our result is excellent for the most of the lower excited states and very encouraging for the higher excited states, it shows generally good agreements with experimental results and outperforms other theoretical results. This enables us to give a detailed analysis of the spectrum of the Hg{sub 2} including a comparative analysis with the lighter dimers of the group 12, Cd{sub 2}, and Zn{sub 2}, especially for the relativistic effects, the spin-orbit interaction, and the performance of CAMB3LYP and is enlightened for similar systems. The result shows, as expected, that spinfree Hamiltonian is less efficient than Dirac-Coulomb Hamiltonian for systems containing heavy elements such as Hg{sub 2}.

  2. X-ray luminescence computed tomography via selective excitation: a feasibility study.

    PubMed

    Pratx, Guillem; Carpenter, Colin M; Sun, Conroy; Xing, Lei

    2010-12-01

    X-ray luminescence computed tomography (XLCT) is proposed as a new molecular imaging modality based on the selective excitation and optical detection of X-ray-excitable phosphor nanoparticles. These nano-sized particles can be fabricated to emit near-infrared (NIR) light when excited with X-rays, and, because because both X-rays and NIR photons propagate long distances in tissue, they are particularly well suited for in vivo biomedical imaging. In XLCT, tomographic images are generated by irradiating the subject using a sequence of programmed X-ray beams, while sensitive photo-detectors measure the light diffusing out of the subject. By restricting the X-ray excitation to a single, narrow beam of radiation, the origin of the optical photons can be inferred regardless of where these photons were detected, and how many times they scattered in tissue. This study presents computer simulations exploring the feasibility of imaging small objects with XLCT, such as research animals. The accumulation of 50 nm phosphor nanoparticles in a 2-mm-diameter target can be detected and quantified with subpicomolar sensitivity using less than 1 cGy of radiation dose. Provided sufficient signal-to-noise ratio, the spatial resolution of the system can be made as high as needed by narrowing the beam aperture. In particular, 1 mm spatial resolution was achieved for a 1-mm-wide X-ray beam. By including an X-ray detector in the system, anatomical imaging is performed simultaneously with molecular imaging via standard X-ray computed tomography (CT). The molecular and anatomical images are spatially and temporally co-registered, and, if a single-pixel X-ray detector is used, they have matching spatial resolution.

  3. Structural redundancy of dual and steel moment frame systems under seismic excitation

    NASA Astrophysics Data System (ADS)

    Song, Seung-Han

    The extensive investigation of structural failure after Northridge earthquake showed poor structural performance due to brittle member behavior and improper design. For example, the brittle steel connection fractures were totally unexpected of the highly regarded "ductile" systems. The lack of system ductile capacity and redundancy could lead to system instability and collapse. Since then, the design for redundancy has become a serious concern of both researchers and practitioners. Most reliability and redundancy studies in the past, however, have been limited to ideal simple systems. Structural redundancy under stochastic loads such as earthquakes has not been thoroughly investigated and hence not well understood or clearly defined, which could lead to misunderstandings and confusions among structural engineers. In this study, the redundancy of five-story and ten-story one-way and two-way dual systems of RC shear walls and three-story and nine-story special moment resisting frames (SMRF) is investigated in terms of system reliability. Major factors affecting redundancy considered include structural configuration (number of bays in lateral load resistance system, number and layout of shear walls, and so on), ductility capacity, uncertainty and correlation of shear wall strength. The redundancy of truly ductile SMRF systems of different configurations is also examined. A 4 x 4 bay and a 6 x 6 bay buildings of the same floor area but different numbers and sizes of beams and columns are designed and analyzed. In addition, three SMRF, 1 x 1, 2 x 2, and 3 x 3 bay systems, with torsion are investigated to examine the effect of ductile and brittle beam-column connection behaviors. The proposed uniform-risk redundancy factor is then compared with the reliability and redundancy factor (rho) in the 1996 SEAOC Blue Book, NEHRP 97, and UBC 97, which depends on the system configuration only. The results show the inadequacies of the latter approach in describing the redundancy

  4. A X-Ray Absorption Study on Melting, Double Electron Excitation and Hemerythrin.

    NASA Astrophysics Data System (ADS)

    Zhang, Ke.

    In this study, X-ray absorption spectroscopy is applied to three systems: xenon atoms; an oxygen transport protein--hemerythrin; and mercury impurities in lead metal. An X-ray absorption experiment on xenon gas shows a clear evidence of the electron shaking up (off) from the valence shells when an L-shell electron is excited. A (DELTA)SCF (self consistent field) calculation in the dipole approximation was performed, which used a local exchange potential and the sudden approximation. The calculation shows that the (DELTA)SCF model is qualitatively and semi -quantitatively correct. The lowest lying shake up channel was found to be more than 70 percent of the total double excitation strength. The model was also used to investigate the many-body effect in the EXAFS. Various forms of hemerythrin (Hr) and their model compounds have been measured by EXAFS. The data analysis shows that the oxy-form of Hr is similar to the met-forms. On release of O(,2) in oxy-Hr, the (mu)-oxo bridge with Fe -O distance of 1.8 (ANGSTROM) is converted to a (mu)-OH bridge of 2.0 (ANGSTROM) and the iron-iron distance is changed from 3.24 (ANGSTROM) to 3.50 (ANGSTROM). Accompanying this change is a large increase in vibrational amplitude around the active site. The entropy increase associated with this vibrational change contributes most of the entropy change driving the transition. A new error analysis procedure is introduced to estimate the fitting errors introduced by modeling the unknown with the standards. It is found that the dominant part of the errors was introduced by the modeling itself, namely, the standards used are not quite transferable with the unknowns. The EXAFS on the samples of Hg impurities in Pb and pure Pb have been measured in the temperature range from 10 K to right below the melting temperatures. The measurement focuses on the local structure of both lead and mercury atoms, which is an advantage provided by the technique. The Debye-Waller factor (DWF) change exhibits

  5. A numerical study on the limitations of modal Iwan models for impulsive excitations

    NASA Astrophysics Data System (ADS)

    Lacayo, Robert M.; Deaner, Brandon J.; Allen, Matthew S.

    2017-03-01

    Structures with mechanical joints are difficult to model accurately. Even if the natural frequencies of the system remain essentially constant, the damping introduced by the joints is often observed to change dramatically with amplitude. Although models for individual joints have been employed with some success, accurately modeling a structure with many joints remains a significant obstacle. To this end, Segalman proposed a modal Iwan model, which simplifies the analysis by modeling a system with a linear superposition of weakly-nonlinear, uncoupled single degree-of-freedom systems or modes. Given a simulation model with discrete joints, one can identify the model for each mode by selectively exciting each mode one at a time and observing how the transient response decays. However, in the environment of interest several modes may be excited simultaneously, such as in an experiment when an impulse is applied at a discrete point. In this work, the modal Iwan model framework is assessed numerically to understand how well it captures the dynamic response of typical structures with joints when they are excited with impulsive forces applied at point locations. This is done by comparing the effective natural frequency and modal damping of the uncoupled modal models with those of truth models that include nonlinear modal coupling. These concepts are explored for two structures, a simple spring-mass system and a finite element model of a beam, both of which contain physical Iwan elements to model joint nonlinearity. The results show that modal Iwan models can effectively capture the variations in frequency and damping with amplitude, which, for damping, can increase by as much as two orders of magnitude in the microslip regime. However, even in the microslip regime the accuracy of a modal Iwan model is found to depend on whether the mode in question is dominant in the response; in some cases the effective damping that the uncoupled model predicts is found to be in error by

  6. Excitation spectroscopy in multispectral optical fluorescence tomography: methodology, feasibility and computer simulation studies

    NASA Astrophysics Data System (ADS)

    Chaudhari, Abhijit J.; Ahn, Sangtae; Levenson, Richard; Badawi, Ramsey D.; Cherry, Simon R.; Leahy, Richard M.

    2009-08-01

    Molecular probes used for in vivo optical fluorescence tomography (OFT) studies in small animals are typically chosen such that their emission spectra lie in the 680-850 nm wavelength range. This is because tissue attenuation in this spectral band is relatively low, allowing optical photons even from deep sites in tissue to reach the animal surface and consequently be detected by a CCD camera. The wavelength dependence of tissue optical properties within the 680-850 nm band can be exploited for emitted light by measuring fluorescent data via multispectral approaches and incorporating the spectral dependence of these optical properties into the OFT inverse problem—that of reconstructing underlying 3D fluorescent probe distributions from optical data collected on the animal surface. However, in the aforementioned spectral band, due to only small variations in the tissue optical properties, multispectral emission data, though superior for image reconstruction compared to achromatic data, tend to be somewhat redundant. A different spectral approach for OFT is to capitalize on the larger variations in the optical properties of tissue for excitation photons than for the emission photons by using excitation at multiple wavelengths as a means of decoding source depth in tissue. The full potential of spectral approaches in OFT can be realized by a synergistic combination of these two approaches, that is, exciting the underlying fluorescent probe at multiple wavelengths and measuring emission data multispectrally. In this paper, we describe a method that incorporates both excitation and emission spectral information into the OFT inverse problem. We describe a linear algebraic formulation of the multiple wavelength illumination-multispectral detection forward model for OFT and compare it to models that use only excitation at multiple wavelengths or those that use only multispectral detection techniques. This study is carried out in a realistic inhomogeneous mouse atlas

  7. Development of collective structures over noncollective excitations in {sup 139}Nd

    SciTech Connect

    Bhowal, S.; Gangopadhyay, G.; Petrache, C. M.; Ragnarsson, I.; Singh, A. K.; Bhattacharya, S.; Huebel, H.; Neusser-Neffgen, A.; Al-Khatib, A.; Bringel, P.; Buerger, A.; Nenoff, N.; Schoenwasser, G.; Hagemann, G. B.; Herskind, B.; Jensen, D. R.; Sletten, G.; Fallon, P.; Goergen, A.; Bednarczyk, P.

    2011-08-15

    High-spin states in {sup 139}Nd were investigated using the reaction {sup 96}Zr({sup 48}Ca,5n) at a beam energy of 195 MeV and {gamma}-ray coincidences were acquired with the Euroball spectrometer. Apart from several dipole bands at medium excitation energy, three quadrupole bands have been observed at high spin. Linking transitions connecting two of the high-spin bands to low-energy states have been observed. Calculations based on the cranked-Nilsson-Strutinsky formalism have been used to assign configurations for the high-spin quadrupole bands.

  8. Structure and spectroscopy of ground and excited states of LiYb.

    PubMed

    Zhang, P; Sadeghpour, H R; Dalgarno, A

    2010-07-28

    Multireference configuration interaction and coupled cluster calculations have been carried out to determine the potential energy curves for the ground and low-lying excited states of the LiYb molecule. The scalar relativistic effects have been included by means of the Douglas-Kroll Hamiltonian and effective core potential and the spin-orbit couplings have been evaluated by the full microscopic Breit-Pauli operator. The LiYb permanent dipole moment, static dipole polarizability, and Franck-Condon factors have been determined. Perturbations of the vibrational spectrum due to nonadiabatic interactions are discussed.

  9. A Study of Resonant Excitation of Longitudinal HOMs in the Cryomodules of LCLS-II

    SciTech Connect

    Bane, Karl

    2015-09-23

    The Linac Coherent Light Source (LCLS) at SLAC, the world’s first hard X-ray FEL, is being upgraded to the LCLS-II. The major new feature will be the installation of 35 cryomodules (CMs) of TESLA-type, superconducting accelerating structures, to allow for high rep-rate operation. It is envisioned that eventually the LCLS-II will be able to deliver 300 pC, 1 kA pulses of beam at a rate of 1 MHz. At a cavity temperature of 2 K, any heat generated (even on the level of a few watts) is expensive to remove. In the last linac of LCLS-II, L3—where the peak current is highest—the power radiated by the bunches in the CMs is estimated at 13.8 W (charge 300 pC option, rep rate 1 MHz). But this calculation ignores resonances that can be excited between the bunch frequency and higher order mode (HOM) frequencies in the CMs, which in principle can greatly increase this number. In the present work we calculate the multi-bunch wakefields excited in a CM of LCLS-II, in order to estimate the probability of the beam losing a given amount of power. Along theway, we find some interesting properties of the resonant interaction. In detail, we begin this report by finding the wakes experienced by bunches far back in the bunch train. Then we present a complementary approach that calculates the field amplitude excited in steady-state by a train of bunches, and show that the two approaches agree. Next we obtain the properties of the 450 longitudinal HOMs that cover the range 3–5 GHz in the CMs of LCLS-II, where we include the effects of the inter-CM ceramic dampers. At the end we apply our method using these modes.

  10. Morphology-dependent luminescence from ZnO nanostructures - An X-ray excited optical luminescence study at the Zn K-edge

    SciTech Connect

    Lobacheva, Olga; Murphy, Michael W; Ko, Jun Young Peter; Sham, Tsun-Kong

    2009-08-28

    ZnO nanostructures have been synthesized by thermal evaporation on Si substrates. It is found that the morphologies of the nanostructures are governed by growth conditions such as temperature, carrier-gas flow rate, and the nature of the substrate (with and without a catalyst). We report X-ray excited optical luminescence from ZnO nanostructures of distinctly different morphologies in the energy and time domain using excitation photon energies across the Zn K-edge. X-ray excited optical luminescence (XEOL) and X-ray absorption near edge structure (XANES) study has clearly shown the morphology dependence of the ZnO optical properties. A correlation of luminescence with morphology, size, and crystallinity emerges.

  11. The excited-state structure, vibrations, lifetimes, and nonradiative dynamics of jet-cooled 1-methylcytosine

    NASA Astrophysics Data System (ADS)

    Trachsel, Maria A.; Wiedmer, Timo; Blaser, Susan; Frey, Hans-Martin; Li, Quansong; Ruiz-Barragan, Sergi; Blancafort, Lluís; Leutwyler, Samuel

    2016-10-01

    We have investigated the S0 → S1 UV vibronic spectrum and time-resolved S1 state dynamics of jet-cooled amino-keto 1-methylcytosine (1MCyt) using two-color resonant two-photon ionization, UV/UV holeburning and depletion spectroscopies, as well as nanosecond and picosecond time-resolved pump/delayed ionization measurements. The experimental study is complemented with spin-component-scaled second-order coupled-cluster and multistate complete active space second order perturbation ab initio calculations. Above the weak electronic origin of 1MCyt at 31 852 cm-1 about 20 intense vibronic bands are observed. These are interpreted as methyl group torsional transitions coupled to out-of-plane ring vibrations, in agreement with the methyl group rotation and out-of-plane distortions upon 1ππ∗ excitation predicted by the calculations. The methyl torsion and ν1 ' (butterfly) vibrations are strongly coupled, in the S1 state. The S0 → S1 vibronic spectrum breaks off at a vibrational excess energy Eexc ˜ 500 cm-1, indicating that a barrier in front of the ethylene-type S1⇝S0 conical intersection is exceeded, which is calculated to lie at Eexc = 366 cm-1. The S1⇝S0 internal conversion rate constant increases from kIC = 2 ṡ 109 s-1 near the S1(v = 0) level to 1 ṡ 1011 s-1 at Eexc = 516 cm-1. The 1ππ∗ state of 1MCyt also relaxes into the lower-lying triplet T1 (3ππ∗) state by intersystem crossing (ISC); the calculated spin-orbit coupling (SOC) value is 2.4 cm-1. The ISC rate constant is 10-100 times lower than kIC; it increases from kISC = 2 ṡ 108 s-1 near S1(v = 0) to kISC = 2 ṡ 109 s-1 at Eexc = 516 cm-1. The T1 state energy is determined from the onset of the time-delayed photoionization efficiency curve as 25 600 ± 500 cm-1. The T2 (3nπ∗) state lies >1500 cm-1 above S1(v = 0), so S1⇝T2 ISC cannot occur, despite the large SOC parameter of 10.6 cm-1. An upper limit to the adiabatic ionization energy of 1MCyt is determined as 8.41 ± 0.02 e

  12. Effects of electronic and nuclear interactions on the excited-state properties and structural dynamics of copper(I) diimine complexes.

    PubMed

    Mara, Michael W; Jackson, Nicholas E; Huang, Jier; Stickrath, Andrew B; Zhang, Xiaoyi; Gothard, Nosheen A; Ratner, Mark A; Chen, Lin X

    2013-02-14

    The effects of structural constraints on the metal-to-ligand charge transfer (MLCT) excited state structural dynamics of cuprous bis-2,9-diphenyl-phenanthroline ([Cu(I)(dpp)(2)](+)) in both coordinating acetonitrile and noncoordinating toluene were studied using X-ray transient absorption (XTA) spectroscopy and density functional theory (DFT) calculations. The phenyl groups attached to the phenanthroline ligands not only effectively shield the Cu(I) center from solvent molecules, but also force a flattened tetrahedral coordination geometry of the Cu(I) center. Consequently, the MLCT state lifetime in [Cu(I)(dpp)(2)](+) is solvent-independent, unlike the previously studied 2,9-methyl substituted bis-phenanthroline Cu(I) complex. The MLCT state of [Cu(I)(dpp)(2)](+) still undergoes a "pseudo Jahn-Teller distortion," with the angle between the two phenanthroline ligand planes decreased further by 7°. The XTA results indicate that, in the MLCT excited state of [Cu(I)(dpp)(2)](+), the phenyls at the 2, 9 positions of the phenanthroline rotate, breaking the π-π interaction with the phenanthroline ligands without ever rotating in-plane with the phenanthroline ligands. Hence, the transferred electron density from the Cu(I) center is localized on the phenanthroline moiety with no charge density present on the phenyl rings. The insight about the effect of the structural constraints on the MLCT state properties will guide the design of Cu(I) diimine complexes with suitable excited-state properties to function as earth-abundant dye sensitizers for solar electricity generation.

  13. Roles of the Rydberg transitions in fast excitation transfer studied in cyclohexane and n-heptane using synchrotron radiation

    NASA Astrophysics Data System (ADS)

    Kimura, Kazuie; Hormes, Josef

    1983-09-01

    Excitation spectra of PPO (2,5-diphenyl oxazole) in cyclohexane solution show peaks at 63 000 and 78 000 cm-1, while those in n-heptane solution show a single peak near 66 000 cm-1. The 63 000 cm-1 peak for cyclohexane and 66 000 cm-1 peak for n heptane are ascribed to excitation transfer at respective valence-band absorption peaks. An extra peak at 78 000 cm-1 for cyclohexane solution is tentatively ascribable to the Rydberg transitions and it is situated near the eighth peak of the Rydberg series. The expanded reaction radius is, therefore, estimated to be about 30 Å. Taking account of the Rydberg series can explain the known fact that excitation transfer in cyclohexane is extraordinarily fast compared with that in n heptane. Kinetic analysis shows that these upper excited states at 63 000 and 78 000 cm-1 of cyclohexane make direct excitation transfer, competing with relaxation to the lowest excited state at 49 750 cm-1. It is briefly discussed that the Rydberg series, which can be observed only in cyclic (or round) alkanes, may also be one of the key processes that explain molecular structural dependence observed in the excitation transfer and electron mobilities in alkanes.

  14. Exploring the structural changes on excitation of a luminescent organic bromine-substituted complex by in-house time-resolved pump-probe diffraction

    PubMed Central

    Basuroy, Krishnayan; Chen, Yang; Sarkar, Sounak; Benedict, Jason; Coppens, Philip

    2017-01-01

    The structural changes accompanying the excitation of the luminescent dibromobenzene derivative, 1,4-dibromo-2,5-bis(octyloxy)benzene, have been measured by in-house monochromatic time-resolved (TR) diffraction at 90 K. Results show an increment of the very short intermolecular Br•••Br contact distance from 3.290 Å to 3.380 Å. Calculations show the Br…Br interaction to be strongly repulsive in both the Ground and Excited states but significantly relaxed by the lengthening of the contact distance on excitation. The stability of the crystals is attributed to the many weak C-H···Br and C-H···π intermolecular interactions. The study described is the first practical application of In-House Time-Resolved diffraction, made possible by the continuing increase in the brightness of X-ray sources and the sensitivity of our detectors. PMID:28382318

  15. Magnetic field control and wavelength tunability of SPP excitations using Al2O3/SiO2/Fe structures

    NASA Astrophysics Data System (ADS)

    Kaihara, Terunori; Shimizu, Hiromasa; Cebollada, Alfonso; Armelles, Gaspar

    2016-09-01

    Here, we show the high wavelength tunability and magnetic field modulation of surface plasmon polaritons (SPPs) of a waveguide mode that Double-layer Dielectrics and Ferromagnetic Metal, Al2O3/SiO2/Fe, trilayer structures exhibit when excited in the Otto configuration of attenuated total reflection setup. First by modeling, and then experimentally, we demonstrate that it is possible to tune the wavelength at which the angular dependent reflectance of these structures reaches its absolute minimum by simply adjusting the SiO2 intermediate dielectric layer thickness. This precise wavelength corresponds to the cut-off condition of SPPs' waveguide mode supported by the proposed structure, and it can be then switched between two values upon magnetization reversal of the Fe layer. In this specific situation, a large enhancement of the transverse magneto-optical effect is also obtained.

  16. Fundamental studies of interfacial excited-state charge transfer in molecularly tethered semiconductor nanoassemblies

    NASA Astrophysics Data System (ADS)

    Youker, Diane Greer

    The research presented in this dissertation focuses on elucidating the parameters affecting dynamics and yield of electron transfer reactions in semiconducting nanoparticle assemblies through the use of time-resolved spectroscopy. In particular, the dissertation focuses on photoinduced electron injection in assemblies of CdSe, CdS, or PbS quantum dots covalently bound to either metal oxide films or each other through the use of bifunctional molecular linkers. Chapter 2 elucidates the influence of electronic coupling on excited-state electron transfer from CdS quantum dots to TiO2 nanoparticles via molecular linkers with phenylene bridges. We establish that the efficiency of electron injection from CdS quantum dots to TiO2 nanoparticle varies dramatically with electronic coupling, which can be controlled by tuning the properties of molecular linkers. Chapter 3 presents the role of excitation energy on interfacial electron transfer in tethered assemblies of CdSe quantum dots and TiO2 nanoparticles. Through this work, we determined that injection efficiency from band-edge states is independent of excitation energy. However, the efficiency of injection from trap-states decreases at lower-energy excitation. We attribute the decrease to a lower energy distribution of emissive trap-states from which injection is less efficient. Chapter 4 presents the observation of multiphasic electron injection dynamics from photoexcited PbS quantum dots to TiO2 nanoparticles. In this collaborative study with Dr. Masumoto from the University of Tsukuba we observed electron injection on multiple timescales. We determined that electron injection occurred in this system through two different mechanisms. The first involved injection from thermalized PbS excited states and the second through injection of hot electrons through Auger recombination of biexcitons that creates high lying excitonic states. Chapter 5 investigates charge transfer in covalently bound quantum dot assemblies. We utilize

  17. Low-energy electron scattering by N2 molecules physisorbed on Ag: Study of the resonant vibrational excitation process

    NASA Astrophysics Data System (ADS)

    Djamo, V.; Teillet-Billy, D.; Gauyacq, J. P.

    1995-02-01

    Molecules adsorbed on a metal surface can be excited by low-energy electron impact. Resonant processes in which an intermediate negative ion is formed during the collision are very efficient. The resonant vibrational excitation of N2 molecules physisorbed on Ag by low-energy electrons is studied theoretically with the coupled-angular-mode method. The influence of the neighboring surface on the excitation process (including the excitation of overtones) is analyzed. The results are compared with the experimental results of Demuth, Schmeisser, and Avouris. It is found that in a scattering experiment, most of the vibrational excitation concerns electrons that are inelastically scattered into the metal and are thus not observed experimentally.

  18. Quantum Scattering Study of Ro-Vibrational Excitations in N+N(sub 2) Collisions under Re-entry Conditions

    NASA Technical Reports Server (NTRS)

    Wang, Dunyou; Stallcop, James R.; Dateo, Christopher E.; Schwenke, David W.; Huo, Winifred M.

    2004-01-01

    A three-dimensional time-dependent quantum dynamics approach using a recently developed ab initio potential energy surface is applied to study ro-vibrational excitation in N+N2 exchange scattering for collision energies in the range 2.1- 3.2 eV. State-to-state integral exchange cross sections are examined to determine the distribution of excited rotational states of N(sub 2). The results demonstrate that highly-excited rotational states are produced by exchange scattering and furthermore, that the maximum value of (Delta)j increases rapidly with increasing collision energies. Integral exchange cross sections and exchange rate constants for excitation to the lower (upsilon = 0-3) vibrational energy levels are presented as a function of the collision energy. Excited-vibrational-state distributions for temperatures at 2,000 K and 10,000 K are included.

  19. Spins, Parity, Excitation Energies, and Octupole Structure of an Excited Superdeformed Band in {sup 194}Hg and Implications for Identical Bands

    SciTech Connect

    Hackman, G.; Khoo, T.L.; Carpenter, M.P.; Lauritsen, T.; Calderin, I.J.; Janssens, R.V.; Ackermann, D.; Ahmad, I.; Agarwala, S.; Blumenthal, D.J.; Fischer, S.M.; Nisius, D.; Reiter, P.; Young, J.; Amro, H.; Lopez-Martens, A.; Hannachi, F.; Korichi, A.; Amro, H.; Moore, E.F.; Lee, I.Y.; Macchiavelli, A.O.; Do Nakatsukasa, T.

    1997-11-01

    An excited superdeformed band in {sup 194}Hg , observed to decay directly to both normal-deformed and superdeformed yrast states, is proposed to be a K{sup {pi}}=2{sup {minus}} octupole vibrational band, based on its excitation energies, spins, and likely parity. The transition energies are identical to those of the yrast superdeformed band in {sup 192}Hg , but originate from levels with different spins and parities. The evolution of transition energies with spin suggests that cancellations between pairing and particle alignment are partly responsible for the identical transition energies. {copyright} {ital 1997} {ital The American Physical Society}

  20. Solar Coronal Structure Study

    NASA Technical Reports Server (NTRS)

    Nitta, Nariaki; Bruner, Marilyn E.; Saba, Julia; Strong, Keith; Harvey, Karen

    2000-01-01

    The subject of this investigation is to study the physics of the solar corona through the analysis of the EUV and UV data produced by two flights (12 May 1992 and 25 April 1994) of the Lockheed Solar Plasma Diagnostics Experiment (SPDE) sounding rocket payload, in combination with Yohkoh and ground-based data. Each rocket flight produced both spectral and imaging data. These joint datasets are useful for understanding the physical state of various features in the solar atmosphere at different heights ranging from the photosphere to the corona at the time of the, rocket flights, which took place during the declining phase of a solar cycle, 2-4 years before the minimum. The investigation is narrowly focused on comparing the physics of small- and medium-scale strong-field structures with that of large-scale, weak fields. As we close th is investigation, we have to recall that our present position in the understanding of basic solar physics problems (such as coronal heating) is much different from that in 1995 (when we proposed this investigation), due largely to the great success of SOHO and TRACE. In other words, several topics and techniques we proposed can now be better realized with data from these missions. For this reason, at some point of our work, we started concentrating on the 1992 data, which are more unique and have more supporting data. As a result, we discontinued the investigation on small-scale structures, i.e., bright points, since high-resolution TRACE images have addressed more important physics than SPDE EUV images could do. In the final year, we still spent long time calibrating the 1992 data. The work was complicated because of the old-fashioned film, which had problems not encountered with more modern CCD detectors. After our considerable effort on calibration, we were able to focus on several scientific topics, relying heavily on the SPDE UV images. They include the relation between filaments and filament channels, the identification of hot

  1. Theoretical studies for excited-state tautomerization in the 7-azaindole-(CH3OH)n (n = 1 and 2) complexes in the gas phase.

    PubMed

    Fang, Hua; Kim, Yongho

    2011-12-01

    The excited-state tautomerization of 7-azaindole (7AI) complexes bonded with either one or two methanol molecule(s) was studied by systematic quantum mechanical calculations in the gas phases. Electronic structures and energies for the reactant, transition state (TS), and product were computed at the complete active space self-consistent field (CASSCF) levels with the second-order multireference perturbation theory (MRPT2) to consider the dynamic electron correlation. The time-dependent density functional theory (TDDFT) was also used for comparison. The excited-state double proton transfer (ESDPT) in 7AI-CH(3)OH occurs in a concerted but asynchronous mechanism. Similarly, such paths are also found in the two transition states during the excited-state triple proton transfer (ESTPT) of the 7AI-(CH(3)OH)(2) complex. In the first TS, the pyrrole ring proton first migrated to methanol, while in the second the methanol proton moved first to the pyridine ring. The CASSCF level with the MRPT2 correction showed that the former path was much preferable to the latter, and the ESDPT is much slower than the ESTPT. Additionally, the vibrational-mode enhanced tautomerization in the 7AI-(CH(3)OH)(2) complex was also studied. We found that the excitation of the low-frequency mode shortens the reaction path to increase the tautomerization rate. Overall, most TDDFT methods used in this study predicted different TS structures and barriers from the CASSCF methods with MRPT2 corrections.

  2. Excitation energy transfer in chlorosomes of green bacteria: theoretical and experimental studies.

    PubMed Central

    Fetisova, Z; Freiberg, A; Mauring, K; Novoderezhkin, V; Taisova, A; Timpmann, K

    1996-01-01

    A theory of excitation energy transfer within the chlorosomal antennae of green bacteria has been developed for an exciton model of aggregation of bacteriochlorophyll (BChl) c (d or e). This model of six exciton-coupled BChl chains with low packing density, approximating that in vivo, and interchain distances of approximately 2 nm was generated to yield the key spectral features found in natural antennae, i.e., the exciton level structure revealed by spectral hole burning experiments and polarization of all the levels parallel to the long axis of the chlorosome. With picosecond fluorescence spectroscopy it was demonstrated that the theory explains the antenna-size-dependent kinetics of fluorescence decay in chlorosomal antenna, measured for intact cells of different cultures of the green bacterium C. aurantiacus, with different chlorosomal antenna size determined by electron microscopic examination of the ultrathin sections of the cells. The data suggest a possible mechanism of excitation energy transfer within the chlorosome that implies the formation of a cylindrical exciton, delocalized over a tubular aggregate of BChl c chains, and Forster-type transfer of such a cylindrical exciton between the nearest tubular BChl c aggregates as well as to BChl a of the baseplate. PMID:8842237

  3. Excited state properties of 7-hydroxy-4-methylcoumarin in the gas phase and in solution. A theoretical study.

    PubMed

    Georgieva, I; Trendafilova, N; Aquino, A; Lischka, H

    2005-12-29

    TDDFT/B3LYP and RI-CC2 calculations with different basis sets have been performed for vertical and adiabatic excitations and emission properties of the lowest singlet states for the neutral (enol and keto), protonated and deprotonated forms of 7-hydroxy-4-methylcoumarin (7H4MC) in the gas phase and in solution. The effect of 7H4MC-solvent (water) interactions on the lowest excited and fluorescence states were computed using the Polarizable Continuum Method (PCM), 7H4MC-water clusters and a combination of both approaches. The calculations revealed that in aqueous solution the pi pi* energy is the lowest one for excitation and fluorescence transitions of all forms of 7H4MC studied. The calculated excitation and fluorescence energies in aqueous solution are in good agreement with experiment. It was found that, depending on the polarity of the medium, the solvent shifts vary, leading to a change in the character of the lowest excitation and fluorescence transition. The dipole-moment and electron-density changes of the excited states relative to the ground state correlate with the solvation effect on the singlet excited states and on transition energies, respectively. The calculations show that, in contrast to the ground state, the keto form has a lower energy in the pi pi* state as compared to enol, demonstrating from this point of view the energetic possibility of proton transfer from the enol to the keto form in the excited state.

  4. Multiphoton excited fluorescence spectroscopy of biomolecular systems

    NASA Astrophysics Data System (ADS)

    Birch, David J. S.

    2001-09-01

    Recent work on the emerging application of multiphoton excitation to fluorescence studies of biomolecular dynamics and structure is reviewed. The fundamental principles and experimental techniques of multiphoton excitation are outlined, fluorescence lifetimes, anisotropy and spectra in membranes, proteins, hydrocarbons, skin, tissue and metabolites are featured, and future opportunities are highlighted.

  5. Solution structure and excitation energy transfer in phycobiliproteins of Acaryochloris marina investigated by small angle scattering.

    PubMed

    Golub, M; Combet, S; Wieland, D C F; Soloviov, D; Kuklin, A; Lokstein, H; Schmitt, F-J; Olliges, R; Hecht, M; Eckert, H-J; Pieper, J

    2017-04-01

    The structure of phycobiliproteins of the cyanobacterium Acaryochloris marina was investigated in buffer solution at physiological temperatures, i.e. under the same conditions applied in spectroscopic experiments, using small angle neutron scattering. The scattering data of intact phycobiliproteins in buffer solution containing phosphate can be well described using a cylindrical shape with a length of about 225Å and a diameter of approximately 100Å. This finding is qualitatively consistent with earlier electron microscopy studies reporting a rod-like shape of the phycobiliproteins with a length of about 250 (M. Chen et al., FEBS Letters 583, 2009, 2535) or 300Å (J. Marquart et al., FEBS Letters 410, 1997, 428). In contrast, phycobiliproteins dissolved in buffer lacking phosphate revealed a splitting of the rods into cylindrical subunits with a height of 28Å only, but also a pronounced sample aggregation. Complementary small angle neutron and X-ray scattering experiments on phycocyanin suggest that the cylindrical subunits may represent either trimeric phycocyanin or trimeric allophycocyanin. Our findings are in agreement with the assumption that a phycobiliprotein rod with a total height of about 225Å can accommodate seven trimeric phycocyanin subunits and one trimeric allophycocyanin subunit, each of which having a height of about 28Å. The structural information obtained by small angle neutron and X-ray scattering can be used to interpret variations in the low-energy region of the 4.5K absorption spectra of phycobiliproteins dissolved in buffer solutions containing and lacking phosphate, respectively.

  6. First Principles Studies of Electronic and Optical Excitations in Noble Metal and Titania Clusters

    NASA Astrophysics Data System (ADS)

    Baishya, Kopinjol

    Clusters are metastable structures that form a bridge between the atomic and the bulk phase. Due to their small size, quantum confinement effects are very important in clusters. They also have large surface to volume ratio, and as such, surface effects are also important. Due to these effects the properties of clusters are quite different from those of the bulk. When the size of a cluster is increased, its properties change from atomic to bulk values usually in nontrivial ways, often displaying interesting effects. By studying the evolution of cluster properties as a function of size one can try to understand the evolution and origin of bulk properties. This thesis concentrates on two main topics, noble-metal clusters of Ag and Cu, and TiO2 nanocrystals. I present my study of the optical properties of these systems calculated using first principles methods. Noble metal clusters have intriguing physical and chemical properties due to their electronic structure that contains a fully filled and localized d orbital energetically and spatially very close to the half filled s orbital. In Chapters 3 and 4 of this thesis, I present a detailed study of the role of d electrons on the optical properties of Ag and Cu clusters. I also show that the optical spectra of these clusters can be explained remarkably well by the classical Mie-Gans theory which uses the bulk dielectric constant of the material to predict their optical absorption spectra. The fact that the concept of the bulk dielectric constant survives up to the sub-nanometer size range is one of the main findings of this thesis. TiO2 is arguably the most studied single-crystalline material in the field of surface science of metal oxides. In chapter 5 of this thesis I present results and analyses on the electronic and optical excitations in rutile TiO2 nanocrystals. The motivation for this study stems from the following observation: In modeling optical prooperties of DSSC configurations with various organic molecules

  7. Ab initio study on electronically excited states of lithium isocyanide, LiNC

    NASA Astrophysics Data System (ADS)

    Yasumatsu, Hisato; Jeung, Gwang-Hi

    2014-01-01

    The electronically excited states of the lithium isocyanide molecule, LiNC, were studied by means of ab initio calculations. The bonding nature of LiNC up to ∼10 eV is discussed on the basis of the potential energy surfaces according to the interaction between the ion-pair and covalent states. The ion-pair states are described by Coulomb attractive interaction in the long distance range, while the covalent ones are almost repulsive or bound with a very shallow potential dent. These two states interact each other to form adiabatic potential energy surfaces with non-monotonic change in the potential energy with the internuclear distance.

  8. Radiative capture studies of the electromagnetic decays of highly excited states

    SciTech Connect

    Snover, K.A.

    1980-01-01

    Selected examples of interesting E1, M1, and E2 resonance studies in (p,..gamma..) and (..cap alpha..,..gamma..) reactions are discussed. These include a unique determination of E1 amplitudes in the /sup 12/C(P,..gamma../sub 0/)/sup 13/N reaction, E2 strength in light nuclei, M1 decays to the ground states and to the excited O/sup +/ states of the doubly magic /sup 16/O and /sup 40/Ca nuclei, second harmonic E1 resonances in (p,..gamma..), and M1 ..gamma..-decay of stretched particle-hole states in /sup 16/O and /sup 28/Si.

  9. Theorectical Studies of Excitation in Low-Energy Electron-Polyatomic Molecule Collisions

    SciTech Connect

    Rescigno, T N; McCurdy, C W; Isaacs, W A; Orel, A E; Meyer, H D

    2001-08-13

    This paper focuses on the channeling of energy from electronic to nuclear degrees of freedom in electron-polyatomic molecule collisions. We examine the feasibility of attacking the full scattering problem, both the fixed-nuclei electronic problem and the post-collision nuclear dynamics, entirely from first principles. The electron-CO{sub 2} system is presented as an example. We study resonant vibrational excitation, showing how a6 initio, fixed-nuclei electronic cross sections can provide the necessary input for a multi-dimensional treatment of the nuclear vibrational dynamics.

  10. Study of the effect of excited state concentration on photodegradation of the p3ht polymer

    NASA Astrophysics Data System (ADS)

    Peters, V. N.; Alexander, Rohan; Peters, D.’Angelo A.; Noginov, M. A.

    2016-09-01

    We have studied photoinduced reduction of absorption and emission in p3ht, a semiconducting polymer, and found that the rate of photodegradation (destruction of the constituent thiophene rings) does not correlate with the luminescence intensity and, correspondingly, does not depend on the excited state concentration. This conclusion rules out Purcell enhancement of radiative decay rate as a possible explanation of the recently discovered reduction of the p3ht photodegradation rate in the vicinity of metallic substrates and lamellar metal-dielectric metamaterials.

  11. Study of the effect of excited state concentration on photodegradation of the p3ht polymer

    PubMed Central

    Peters, V. N.; Alexander, Rohan; Peters, D’Angelo A.; Noginov, M. A.

    2016-01-01

    We have studied photoinduced reduction of absorption and emission in p3ht, a semiconducting polymer, and found that the rate of photodegradation (destruction of the constituent thiophene rings) does not correlate with the luminescence intensity and, correspondingly, does not depend on the excited state concentration. This conclusion rules out Purcell enhancement of radiative decay rate as a possible explanation of the recently discovered reduction of the p3ht photodegradation rate in the vicinity of metallic substrates and lamellar metal-dielectric metamaterials. PMID:27629230

  12. Quantitative excited state spectroscopy of a single InGaAs quantum dot molecule through multi-million-atom electronic structure calculations.

    PubMed

    Usman, Muhammad; Tan, Yui-Hong Matthias; Ryu, Hoon; Ahmed, Shaikh S; Krenner, Hubert J; Boykin, Timothy B; Klimeck, Gerhard

    2011-08-05

    Atomistic electronic structure calculations are performed to study the coherent inter-dot couplings of the electronic states in a single InGaAs quantum dot molecule. The experimentally observed excitonic spectrum by Krenner et al (2005) Phys. Rev. Lett. 94 057402 is quantitatively reproduced, and the correct energy states are identified based on a previously validated atomistic tight binding model. The extended devices are represented explicitly in space with 15-million-atom structures. An excited state spectroscopy technique is applied where the externally applied electric field is swept to probe the ladder of the electronic energy levels (electron or hole) of one quantum dot through anti-crossings with the energy levels of the other quantum dot in a two-quantum-dot molecule. This technique can be used to estimate the spatial electron-hole spacing inside the quantum dot molecule as well as to reverse engineer quantum dot geometry parameters such as the quantum dot separation. Crystal-deformation-induced piezoelectric effects have been discussed in the literature as minor perturbations lifting degeneracies of the electron excited (P and D) states, thus affecting polarization alignment of wavefunction lobes for III-V heterostructures such as single InAs/GaAs quantum dots. In contrast, this work demonstrates the crucial importance of piezoelectricity to resolve the symmetries and energies of the excited states through matching the experimentally measured spectrum in an InGaAs quantum dot molecule under the influence of an electric field. Both linear and quadratic piezoelectric effects are studied for the first time for a quantum dot molecule and demonstrated to be indeed important. The net piezoelectric contribution is found to be critical in determining the correct energy spectrum, which is in contrast to recent studies reporting vanishing net piezoelectric contributions.

  13. Spiroconjugated intramolecular charge-transfer emission in non-typical spiroconjugated molecules: the effect of molecular structure upon the excited-state configuration.

    PubMed

    Zhu, Linna; Zhong, Cheng; Liu, Cui; Liu, Zhongyin; Qin, Jingui; Yang, Chuluo

    2013-04-02

    A set of terfluorenes and terfluorene-like molecules with different pendant substitutions or side groups were designed and synthesized, their photophysical properties and the excited-state geometries were studied. Dual fluorescence emissions were observed in compounds with rigid pendant groups bearing electron-donating N atoms. According to our earlier studies, in this set of terfluorenes, the blue emission is from the local π-π* transition, while the long-wavelength emission is attributed to a spiroconjugation-like through-space charge-transfer process. Herein, we probe further into how the molecular structures (referring to the side groups, the type of linkage between central fluorene and the 2,2'-azanediyldiethanol units, and-most importantly-the amount of pendant groups), as well as the excited-state geometries, affect the charge-transfer process of these terfluorenes or terfluorene-like compounds. 9-(9,9,9'',9''-tetrahexyl-9H,9'H,9''H-[2,2':7',2''-terfluoren]-9'-yl)-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolone (TFPJH), with only one julolidine pendant group, was particularly synthesized, which exhibits complete "perpendicular" conformation between julolidine and the central fluorene unit in the excited state, thus typical spiroconjugation could be achieved. Notably, its photophysical behaviors resemble those of TFPJ with two pendant julolidines. This study proves that spiroconjugation does happen in these terfluorene derivatives, although their structures are not in line with the typical orthogonal π fragments. The spiroconjugation charge-transfer emission closely relates to the electron-donating N atoms on the pendant groups, and to the rigid connection between the central fluorene and the N atoms, whereas the amount of pendant groups and the nature of the side chromophores have little effect. These findings may shed light on the understanding of the through-space charge-transfer properties and the emission color tuning of fluorene derivatives.

  14. Mesoscopic structural phase progression in photo-excited VO2 revealed by time-resolved x-ray diffraction microscopy

    SciTech Connect

    Zhu, Yi; Cai, Zhonghou; Chen, Pice; Zhang, Qingteng; Highland, Matthew J.; Jung, II Woong; Walko, Donald A.; Dufresne, Eric M.; Jaewoo, Jeong; Samant, Mahesh G.; Parkin, Stuart S. P.; Freeland, John W.; Evans, Paul G.; Wen, Haidan

    2016-02-26

    Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase seperated regions. The ability to simultanousely track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of- the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation is initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, which is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO2. Lastly, the direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.

  15. Spoof localized surface plasmons in corrugated ring structures excited by microstrip line.

    PubMed

    Yang, Bao Jia; Zhou, Yong Jin; Xiao, Qian Xun

    2015-08-10

    We have investigated the fundamental and high-order spoof localized surface plasmons (LSPs) modes in the proposed corrugated ring resonator printed on a thin dielectric substrate with or without ground plane. An efficient and ease-of-integration method to excite spoof LSPs in the textured ring resonator has been adopted to suppress unwanted high-order modes and enhance fundamental modes. A multi-band-pass filter has been proposed and numerically demonstrated. Experimental results at the microwave frequencies verify the high performances of the corrugated ring resonator and the filter, showing great agreements with the simulation results. We have also shown that the fabricated device is sensitive to the variation of the refraction index of materials under test, even when the material is as thin as paper.

  16. Study of nonlinear optical absorption properties of Sb2Se3 nanoparticles in the nanosecond and femtosecond excitation regime

    NASA Astrophysics Data System (ADS)

    Molli, Muralikrishna; Pradhan, Prabin; Dutta, Devarun; Jayaraman, Aditya; Bhat Kademane, Abhijit; Muthukumar, V. Sai; Kamisetti, Venkataramaniah; Philip, Reji

    2016-05-01

    In this work, we report for the first time, the nonlinear optical absorption properties of antimony selenide (Sb2Se3) nanoparticles synthesized through solvothermal route. X-ray diffraction results revealed the crystalline nature of the nanoparticles. Electron microscopy studies revealed that the nanoparticles are in the range of 10-40 nm. Elemental analysis was performed using EDAX. The nanosecond optical limiting effect was characterized by using fluence-dependent transmittance measurements with 15-ns laser pulses at 532 and 1064 nm excitation wavelengths. Mechanistically, effective two-photon (2PA) absorption and nonlinear scattering processes were the dominant nonlinear processes at both the wavelengths. At 800 nm excitation in the femtosecond regime (100 fs), the nonlinear optical absorption was found to be a three-photon (3PA) process. Both 2PA and 3PA processes were explained using the band structure and density of states of Sb2Se3 obtained using density functional theory. These nanoparticles exhibit strong intensity-dependent nonlinear optical absorption and hence could be considered to have optical power-limiting applications in the visible range.

  17. Structural changes upon excitation of D1-D2-Cyt b559 photosystem II reaction centers depend on the beta-carotene content.

    PubMed

    Losi, Aba; Yruela, Inmaculada; Reus, Michael; Holzwarth, Alfred R; Braslavsky, Silvia E

    2003-07-01

    Different preparations of D1-D2-Cyt b559 complexes from spinach with different beta-carotene (Car) content [on average from <0.5 to 2 per reaction center (RC)] were studied by means of laser-induced optoacoustic spectroscopy. phiP680(+)Pheo(-) does not depend on the preparation (or on the Car content) inasmuch as the magnitude of the prompt heat (produced within 20 ns) does not vary for the different samples upon excitation at 675 and 620 nm. The energy level of the primary charge-separated state, P680(+)Pheo(-), was determined as EP680(+)Pheo(-) = 1.55 eV. Thus, an enthalpy change accompanying charge separation from excited P680 of deltaH*P680Pheo-->P680(+)Pheo(-) = -0.27 eV is obtained. Calculations using the heat evolved during the time-resolved decay of P680(+)Pheo(-) (< or = 100 ns) affords a triplet (3[P680Pheo]) quantum yield phi3[P680Pheo] = 0.5 +/- 0.14. The structural volume change, deltaV1, corresponding to the formation of P680(+)Pheo(-), strongly depends on the Car content; it is ca. -2.5 A3 molecule(-1) for samples with <0.5 Car on average, decreases (in absolute value) to -0.5 +/- 0.2 A3 for samples with an average of 1 Car, and remains the same for samples with two Cars per RC. This suggests that the Car molecules induce changes in the ground-state RC conformation, an idea which was confirmed by preferential excitation of Car with blue light, which produced different carotene triplet lifetimes in samples with 2 Car compared to those containing less carotene. We conclude that the two beta-carotenes are not structurally equivalent. Upon blue-light excitation (480 nm, preferential carotene absorption) the fraction of energy stored is ca. 60% for the 9Chl-2Car sample, whereas it is 40% for the preparations with one or less Cars on average, indicating different paths of energy distribution after Car excitation in these RCs with remaining chlorophyll antennae.

  18. Local excitation of the 5-bromouracil chromophore in DNA. Computational and UV spectroscopic studies.

    PubMed

    Storoniak, Piotr; Rak, Janusz; Polska, Katarzyna; Blancafort, Lluís

    2011-04-21

    The UV electronic transition energies and their oscillator strengths for two stacked dimers having B-DNA geometries and consisting of 5-bromouracil ((Br)U) and a purine base were studied at the MS-CASPT2/6-311G(d) level with an active space of 12 orbitals and 12 electrons. The calculated energy of the first vertical (π,π*) transitions for the studied dimers remain in fair agreement with the maxima in the difference spectra measured for duplexes with the 5'-A(Br)U-3' or 5'-G(Br)U-3' sequences. Our MS-CASPT2 results show that the charge transfer (CT) states in which an electron is transferred from A/G to (Br)U are located at much higher energies than the first (π,π*) transitions, which involve local excitation (LE) of (Br)U. Moreover, CT transitions are characterized by small oscillator strengths, which implies that they could not be excited directly. The results of the current studies suggest that the formation of the reactive uracil-5-yl radical in DNA is preceded by the formation of the highly oxidative LE state of (Br)U, which is followed by electron transfer, presumably from guanine.

  19. a Study on Excited State Dynamics of Simple Molecules: Time Dependent Wavepacket Approach

    NASA Astrophysics Data System (ADS)

    Ryu, Jae-Seok

    1995-01-01

    Potential energy surfaces for the excited states of ethylene and dihalomethanes are determined by utilizing all available information from absorption and resonance Raman experiments and ab initio calculations. The theoretical treatment of absorption and resonance Raman excitation profiles utilize the well developed wavepacket methodology. The electronic spectrum of ethylene in the 50,000 -66,000cm^{-1} region has been assigned to overlapping valence pipi ^* ("N --> V") and pi3s Rydberg ("N --> R") transitions. In this thesis the hypothesis is made and tested that all of the observed structure is due to one pipi^* excited state. For the pipi^* electronic N --> V transition of ethylene, the V-state potential is constructed by considering a dynamical torsional barrier height which changes with the C-C distance. The spectrum that results from this single surface does not provide adequate agreement with experiment. The standard overlapping N --> V plus pi3s description is then considered quantitatively. In order to fit the observed spectra it is necessary to use a very large value for the N --> R (3s) oscillator strength and a very small value for the N --> V transition strength. Both of these values disagree with the results of ab initio calculation. Use of a large C = C displacement for N --> V transition can increase the oscillator strength for this state but this results in the expectation of strong overtone intensity in the resonance Raman spectrum in disagreement with experiment. Hence, the traditional assignment is also rejected and an alternative is sought. The most likely explanation for the strong structured absorption beginning at 57,500cm^{-1} is that it results from transitions to two coupled surfaces due to the N --> V state with B_{1u} symmetry and another Rydberg state of pi3p _{y} origin with B_{1g} symmetry. This new assignment of the ethylene spectrum predicts a constant depolarization. The traditional assignment predicts strong dispersion which is

  20. Spectral and electrical diagnosis of complex space-charge structures excited by a spherical grid cathode with orifice

    NASA Astrophysics Data System (ADS)

    Schrittwieser, R. W.; Ionita, C.; Teodorescu-Soare, C. T.; Vasilovici, O.; Gurlui, S.; Irimiciuc, S. A.; Dimitriu, D. G.

    2017-04-01

    Optical emission spectroscopy and Langmuir probes were used to diagnose complex space-charge structures that appear inside and around a spherical grid with orifice applying a negative voltage below a critical value to it. Measurements (through the orifice) delivered the axial profiles of plasma potential, electron temperature and density, and of the densities of excited atoms and ions. Thereby the formation of a double layer was found in the region near the orifice with a potential drop close to the ionisation potential of the applied gas, confirming the presence of a fireball in that region (also evidenced by visual observation), i.e. of a quasi-spherical bright plasma region consisting of a positive core (an ion-rich plasma) confined by a double layer. Spectral investigations confirmed the presence of high ion density inside the spherical grid (due to the hollow cathode effect), while outside the grid a transition region with a strong rate of ionisation and excitation processes appears. Information on the nonlinear dynamics of this space-charge structure was obtained from the analysis of the oscillations of the discharge current, as well as of the floating potential inside and outside the spherical grid. Dedicated to Hans Pécseli at the occasion of his 70th birthday, an extraordinary plasma physicist and a wonderful, noble and warm-hearted friend for more than 40 years.

  1. Excited state non-adiabatic dynamics of N-methylpyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study

    SciTech Connect

    Wu, Guorong; Neville, Simon P.; Schalk, Oliver; Sekikawa, Taro; Ashfold, Michael N. R.; Worth, Graham A.; Stolow, Albert

    2016-01-07

    The dynamics of N-methylpyrrole following excitation at wavelengths in the range 241.5-217.0 nm were studied using a combination of time-resolved photoelectron spectroscopy (TRPES), ab initio quantum dynamics calculations using the multi-layer multi-configurational time-dependent Hartree method, as well as high-level photoionization cross section calculations. Excitation at 241.5 and 236.2 nm results in population of the A{sub 2}(πσ{sup ∗}) state, in agreement with previous studies. Excitation at 217.0 nm prepares the previously neglected B{sub 1}(π3p{sub y}) Rydberg state, followed by prompt internal conversion to the A{sub 2}(πσ{sup ∗}) state. In contrast with the photoinduced dynamics of pyrrole, the lifetime of the wavepacket in the A{sub 2}(πσ{sup ∗}) state was found to vary with excitation wavelength, decreasing by one order of magnitude upon tuning from 241.5 nm to 236.2 nm and by more than three orders of magnitude when excited at 217.0 nm. The order of magnitude difference in lifetimes measured at the longer excitation wavelengths is attributed to vibrational excitation in the A{sub 2}(πσ{sup ∗}) state, facilitating wavepacket motion around the potential barrier in the N–CH{sub 3} dissociation coordinate.

  2. Photo-Hall-effect study of excitation and recombination in Fe-doped GaN

    NASA Astrophysics Data System (ADS)

    Look, David C.; Leach, Jacob H.; Metzger, Robert

    2017-02-01

    The photo-Hall-effect was applied to the study of electron dynamics in semi-insulating Fe-doped GaN. High-powered light-emitting diodes of wavelengths λ = 940, 536, 449, 402, and 365 nm were used to excite steady-state free-electron volume concentrations Δn = 105-108 cm-3, depending on λ and intensity I0. Electron lifetime τ was determined from the energy E dependence of the excited sheet electron concentration Δns through the relationship Δns = I0τA(E), where the absorbance A(E) is a known function of sample thickness d and absorption coefficient α, and the energy dependence of α is taken from a theory of deep-center photoionization. The major sample impurities were Fe, Si, and C, with [Fe] ≫ [Si] and [C]. Fitted lifetimes τ ranged from 15 to 170 ps, depending on [Fe]. It was found that Δns ∝ I0 for [Si] > [C] and ∝ I01/2 for [Si] < [C]; the latter dependence arises possibly from self-compensation of neutral C impurities by N-vacancy donors. For [Si] > [C], some of the neutral Fe3+ is converted to Fe2+ with ground state Fe2+(5E) and excited state Fe2+(5T2); a fit of n vs. temperature T over the range of 290-325 K in the dark establishes E5E with respect to the conduction band: ECB - E5E = 0.564 eV - β5ET, where β5E = 3.6 × 10-4 eV/K. At room temperature, 294 K, ECB - E5E = 0.46 eV and ECB - E5T2 = 0.07 eV.

  3. Cell Structure Study.

    ERIC Educational Resources Information Center

    Ekstrom, James V.

    2000-01-01

    Presents an activity in which students use microscopes and digital images to examine Elodea, a fresh water plant, before and after the process of plasmolysis, identify plant cellular structures before and after plasmolysis, and calculate the size of the plant's vacuole. (ASK)

  4. Structural studies of intercalants

    SciTech Connect

    Hastings, J.B.

    1981-01-01

    The structure of stage 2 potassium intercalated graphite, KC/sub 24/, is discussed in both the ordered and disordered phases. A one-dimensional model is used to illustrate the qualitative features of the KC/sub 24/ diffraction patterns.

  5. Study of Excited Ξ Baryons in p̅p-Collisions with the P¯ANDA Detector

    NASA Astrophysics Data System (ADS)

    Pütz, Jennifer; Gillitzer, Albrecht; Ritman, James; Stockmanns, Tobias

    2016-08-01

    Understanding the excitation pattern of baryons is indispensable for the understanding of non-perturbative QCD. Up to now only the nucleon excitation spectrum has been subject to systematic experimental studies, while very little is known on excited states of double or triple strange baryons. In studies of antiproton-proton collisions, the P̅ANDA experiment is well-suited for a comprehensive baryon spectroscopy program in the multi-strange and charm sector. In the present study we focus on excited Ξ- states. For final states containing a Ξ- Ξ̅+ pair, cross sections of the order of μb are expected, corresponding to production rates of ~ 106/d at a luminosity L = 1031 cm-2 s-1. Here we present the reconstruction of the reaction p̅p → Ξ (1820)- Ξ̅+ with Ξ (1820)- → Λ K- and its charged conjugate channel with the P̅ANDA detector.

  6. Progress in Neutron Scattering Studies of Spin Excitations in High-Tc Cuprates

    NASA Astrophysics Data System (ADS)

    Fujita, Masaki; Hiraka, Haruhiro; Matsuda, Masaaki; Matsuura, Masato; Tranquada, John M.; Wakimoto, Shuichi; Xu, Guangyong; Yamada, Kazuyoshi

    2012-01-01

    Neutron scattering experiments continue to improve our knowledge of spin fluctuations in layered cuprates, excitations that are symptomatic of the electronic correlations underlying high-temperature superconductivity. Time-of-flight spectrometers, together with new and varied single crystal samples, have provided a more complete characterization of the magnetic energy spectrum and its variation with carrier concentration. While the spin excitations appear anomalous in comparison with simple model systems, there is clear consistency among a variety of cuprate families. Focusing initially on hole-doped systems, we review the nature of the magnetic spectrum, and variations in magnetic spectral weight with doping. We consider connections with the phenomena of charge and spin stripe order, and the potential generality of such correlations as suggested by studies of magnetic-field and impurity induced order. We contrast the behavior of the hole-doped systems with the trends found in the electron-doped superconductors. Returning to hole-doped cuprates, studies of translation-symmetry-preserving magnetic order are discussed, along with efforts to explore new systems. We conclude with a discussion of future challenges.

  7. Theoretical studies of collisional relaxation of highly excited SO{sub 2} in an Ar bath

    SciTech Connect

    Lendvay, G.; Schatz, G.C.; Harding, L.B.

    1995-12-31

    This paper describes molecular dynamics studies of collisional relaxation of highly excited SO{sub 2} in an Ar bath. Most of the calculations use a newly developed global ab initio potential surface for SO{sub 2} that correctly describes the superoxide (SOO) and ring isomers of SO{sub 2} that occur as secondary minima on the ground state potential surface at high energies (about 75% of the dissociation energy) above the C{sub 2v} minimum. Rate constants for the S + O{sub 2} and O + SO reactions are calculated to test this surface, and to examine the importance of electronically excited states in the O + SO recombination. The Ar + SO{sub 2} collisions are described by summing the ab initio potential with empirical intermolecular potentials. The resulting average vibrational energy transfer <{Delta}E> per collision is in good agreement with direct measurements (done at energies where the secondary minima are not populated) at 1000K, but the agreement is poorer at 300K. The agreement is significantly better than was obtained in a previous theoretical study, and our results indicate that the use of improved intramolecular and intermolecular potentials is crucial to obtaining the better results. The energy dependence of <{Delta}E> is found to be much stronger at energies where the secondary minima on the potential surface are accessible, however much of this effect is reproduced using a potential that has the same dissociation energy but not the secondary minima.

  8. Disturbed intracortical excitability in early Parkinson's disease is l-DOPA dose related: a prospective 12-month paired TMS study.

    PubMed

    Bares, Martin; Kanovský, Petr; Rektor, Ivan

    2007-12-01

    We were interested to know if chronic l-DOPA treatment in Parkinson's disease (PD) patients could restore impairment of the intracortical excitability, when this difference could occur, and if it was related to the total daily dose of l-DOPA. Twelve patients with early PD were studied using paired transcranial magnetic stimulation before the administration of l-DOPA, and then after 3, 6, and 12 months of l-DOPA treatment. The level of disturbed intracortical excitability strongly correlated with the total daily dose of l-DOPA. The level of cortical excitability in PD patients seems to be indirectly related to the nigro-striatal functioning.

  9. Overview of nucleon structure studies

    SciTech Connect

    Marc Vanderhaeghen

    2007-06-08

    A brief overview of the recent activity in the measurement of the elastic electromagnetic proton and neutron form factors is presented. It is discussed how the quality of the data has been greatly improved by performing double polarization experiments, and the role of two-photon exchange processes will be highlighted. The spatial information on the quark charge distribibutions in the nucleon resulting from the form factors measurements will be discussed, as well as the steady rate of improvements made in the lattice QCD calculations. It is discussed how generalized parton distributions have emerged as a unifying theme in hadron physics linking the spatial densities extracted from form factors with the quark momentum distribution information residing in quark structure functions. The recent progress in the electromagnetic excitation of the $\\Delta(1232)$ resonance will also briefly be discussed.

  10. Repetitive Transcranial Direct Current Stimulation Induced Excitability Changes of Primary Visual Cortex and Visual Learning Effects-A Pilot Study.

    PubMed

    Sczesny-Kaiser, Matthias; Beckhaus, Katharina; Dinse, Hubert R; Schwenkreis, Peter; Tegenthoff, Martin; Höffken, Oliver

    2016-01-01

    Studies on noninvasive motor cortex stimulation and motor learning demonstrated cortical excitability as a marker for a learning effect. Transcranial direct current stimulation (tDCS) is a non-invasive tool to modulate cortical excitability. It is as yet unknown how tDCS-induced excitability changes and perceptual learning in visual cortex correlate. Our study aimed to examine the influence of tDCS on visual perceptual learning in healthy humans. Additionally, we measured excitability in primary visual cortex (V1). We hypothesized that anodal tDCS would improve and cathodal tDCS would have minor or no effects on visual learning. Anodal, cathodal or sham tDCS were applied over V1 in a randomized, double-blinded design over four consecutive days (n = 30). During 20 min of tDCS, subjects had to learn a visual orientation-discrimination task (ODT). Excitability parameters were measured by analyzing paired-stimulation behavior of visual-evoked potentials (ps-VEP) and by measuring phosphene thresholds (PTs) before and after the stimulation period of 4 days. Compared with sham-tDCS, anodal tDCS led to an improvement of visual discrimination learning (p < 0.003). We found reduced PTs and increased ps-VEP ratios indicating increased cortical excitability after anodal tDCS (PT: p = 0.002, ps-VEP: p = 0.003). Correlation analysis within the anodal tDCS group revealed no significant correlation between PTs and learning effect. For cathodal tDCS, no significant effects on learning or on excitability could be seen. Our results showed that anodal tDCS over V1 resulted in improved visual perceptual learning and increased cortical excitability. tDCS is a promising tool to alter V1 excitability and, hence, perceptual visual learning.

  11. Repetitive Transcranial Direct Current Stimulation Induced Excitability Changes of Primary Visual Cortex and Visual Learning Effects—A Pilot Study

    PubMed Central

    Sczesny-Kaiser, Matthias; Beckhaus, Katharina; Dinse, Hubert R.; Schwenkreis, Peter; Tegenthoff, Martin; Höffken, Oliver

    2016-01-01

    Studies on noninvasive motor cortex stimulation and motor learning demonstrated cortical excitability as a marker for a learning effect. Transcranial direct current stimulation (tDCS) is a non-invasive tool to modulate cortical excitability. It is as yet unknown how tDCS-induced excitability changes and perceptual learning in visual cortex correlate. Our study aimed to examine the influence of tDCS on visual perceptual learning in healthy humans. Additionally, we measured excitability in primary visual cortex (V1). We hypothesized that anodal tDCS would improve and cathodal tDCS would have minor or no effects on visual learning. Anodal, cathodal or sham tDCS were applied over V1 in a randomized, double-blinded design over four consecutive days (n = 30). During 20 min of tDCS, subjects had to learn a visual orientation-discrimination task (ODT). Excitability parameters were measured by analyzing paired-stimulation behavior of visual-evoked potentials (ps-VEP) and by measuring phosphene thresholds (PTs) before and after the stimulation period of 4 days. Compared with sham-tDCS, anodal tDCS led to an improvement of visual discrimination learning (p < 0.003). We found reduced PTs and increased ps-VEP ratios indicating increased cortical excitability after anodal tDCS (PT: p = 0.002, ps-VEP: p = 0.003). Correlation analysis within the anodal tDCS group revealed no significant correlation between PTs and learning effect. For cathodal tDCS, no significant effects on learning or on excitability could be seen. Our results showed that anodal tDCS over V1 resulted in improved visual perceptual learning and increased cortical excitability. tDCS is a promising tool to alter V1 excitability and, hence, perceptual visual learning. PMID:27375452

  12. Transient absorption phenomena and related structural transformations in femtosecond laser-excited Si

    NASA Astrophysics Data System (ADS)

    Kudryashov, Sergey I.

    2004-09-01

    Analysis of processes affecting transient optical absorption and photogeneration of electron-hole plasma in silicon pumped by an intense NIR or visible femtosecond laser pulse has been performed taking into account the most important electron-photon, electron-electron and electron-phonon interactions and, as a result, two main regimes of such laser-matter interaction have been revealed. The first regime is concerned with indirect interband optical absorption in Si, enhanced by a coherent shrinkage of its smallest indirect bandgap due to dynamic Franz-Keldysh effect (DFKE). The second regime takes place due to the critical renormalization of the Si direct bandgap along Λ-axis of its first Brillouin zone because of DFKE and the deformation potential electron-phonon interaction and occurs as intense direct single-photon excitation of electrons into one of the quadruplet of equivalent Λ-valleys in the lowest conduction band, which is split down due to the electron-phonon interaction.

  13. Heat transfer and vortical structures of a plane impinging jet excited by spanwise periodic disturbances

    NASA Astrophysics Data System (ADS)

    Miyoshi, Yoshifumi; Kaneko, Jun-Ichi; Sakakibara, Jun

    2001-11-01

    Wall temperature and vorticity distribution of a stagnation region of a plane impinging jet with spanwise and temporal periodic disturbances has been measured by using thermochromic liquid crystal (TLC) and PIV. The plane jet of water was excited in time and space by adding suction/blowing type disturbances produced by servomotor-driven injectors. Stainless foil heaters with TLC coating glued on a Plexiglass plate was used as a heated impingement wall. The TLC surface was observed by 3 monochrome CCD cameras through RGB filters to acquire color distribution, and the velocity and vorticity field in a center-plane of the jet have been measured by PIV. Strouhal and Reynolds number were set respectively at St=0.45 and Re=2300. Surface temperature distribution showed unsteady streaks in parallel with a wall jet direction. It was evident from the PIV results that these streaks were caused by counter-rotating vortices induced on the wall. The vorticity magnitude and heat transfer rate could be modified by the temporal phase angle between disturbances added in adjacent spanwise locations.

  14. Structural basis of neuron-to-neuron cross-excitation in dorsal root ganglia.

    PubMed

    Shinder, V; Devor, M

    1994-09-01

    Lanthanum was used as a tracer substance to determine whether small molecules in the bulk extracellular space in dorsal root ganglia have access to the narrow cleft that separates sensory neurons from their surrounding satellite cell sheath. Results showed that lanthanum is able to diffuse into this cleft, especially when the tissue is incubated with the tracer before fixation. Lanthanum gained access to the cleft at the seam where adjacent satellite cell processes meet. There appears to be preferential access in the axon hillock-initial segment region. Large diameter light neurons, which generally support fast conducting myelinated axons and carry information about non-nociceptive sensory events, proved more likely to admit lanthanum than small diameter dark neurons, which tend to have thin myelinated and unmyelinated axons and typically carry nociceptive information. Peripheral axotomy triggered a reduction in the access of lanthanum to the neuron-satellite cell cleft. These data bear on the mechanism of non-synaptic cell-to-cell cross-excitation within dorsal root ganglia, and in particular, lend support to the hypothesis that this interaction is mediated chemically rather than electrically.

  15. Observation of structural relaxation during exciton self-trapping via excited-state resonant impulsive stimulated Raman spectroscopy

    SciTech Connect

    Mance, J. G.; Felver, J. J.; Dexheimer, S. L.

    2015-02-28

    We detect the change in vibrational frequency associated with the transition from a delocalized to a localized electronic state using femtosecond vibrational wavepacket techniques. The experiments are carried out in the mixed-valence linear chain material [Pt(en){sub 2}][Pt(en){sub 2}Cl{sub 2}]⋅(ClO{sub 4}){sub 4} (en = ethylenediamine, C{sub 2}H{sub 8}N{sub 2}), a quasi-one-dimensional system with strong electron-phonon coupling. Vibrational spectroscopy of the equilibrated self-trapped exciton is carried out using a multiple pulse excitation technique: an initial pump pulse creates a population of delocalized excitons that self-trap and equilibrate, and a time-delayed second pump pulse tuned to the red-shifted absorption band of the self-trapped exciton impulsively excites vibrational wavepacket oscillations at the characteristic vibrational frequencies of the equilibrated self-trapped exciton state by the resonant impulsive stimulated Raman mechanism, acting on the excited state. The measurements yield oscillations at a frequency of 160 cm{sup −1} corresponding to a Raman-active mode of the equilibrated self-trapped exciton with Pt-Cl stretching character. The 160 cm{sup −1} frequency is shifted from the previously observed wavepacket frequency of 185 cm{sup −1} associated with the initially generated exciton and from the 312 cm{sup −1} Raman-active symmetric stretching mode of the ground electronic state. We relate the frequency shifts to the changes in charge distribution and local structure that create the potential that stabilizes the self-trapped state.

  16. Prolonged deficits in parvalbumin neuron stimulation-evoked network activity despite recovery of dendritic structure and excitability in the somatosensory cortex following global ischemia in mice.

    PubMed

    Xie, Yicheng; Chen, Shangbin; Wu, Yujin; Murphy, Timothy H

    2014-11-05

    Relatively few studies have examined plasticity of inhibitory neuronal networks following stroke in vivo, primarily due to the inability to selectively monitor inhibition. We assessed the structure of parvalbumin (PV) interneurons during a 5 min period of global ischemia and reperfusion in mice, which mimicked cerebral ischemia during cardiac arrest or forms of transient ischemic attack. The dendritic structure of PV-neurons in cortical superficial layers was rapidly swollen and beaded during global ischemia, but recovered within 5-10 min following reperfusion. Using optogenetics and a multichannel optrode, we investigated the function of PV-neurons in mouse forelimb somatosensory cortex. We demonstrated pharmacologically that PV-channelrhodopsin-2 (ChR2) stimulation evoked activation in layer IV/V, which resulted in rapid current sinks mediated by photocurrent and action potentials (a measure of PV-neuron excitability), which was then followed by current sources mediated by network GABAergic synaptic activity. During ischemic depolarization, the PV-ChR2-evoked current sinks (excitability) were suppressed, but recovered rapidly following reperfusion concurrent with repolarization of the DC-EEG. In contrast, the current sources reflecting GABAergic synaptic network activity recovered slowly and incompletely, and was coincident with the partial recovery of the forepaw stimulation-evoked current sinks in layer IV/V 30 min post reperfusion. Our in vivo data suggest that the excitability of PV inhibitory neurons was suppressed during global ischemia and rapidly recovered during reperfusion. In contrast, PV-ChR2 stimulation-evoked GABAergic synaptic network activity exhibited a prolonged suppression even ∼1 h after reperfusion, which could contribute to the dysfunction of sensation and cognition following transient global ischemia.

  17. Low-lying excited states in armchair polyacene within Pariser-Parr-Pople model: A density matrix renormalization group study

    SciTech Connect

    Das, Mousumi

    2014-03-28

    We studied the nature of the ground state and low-lying excited states of armchair polyacene oligomers (Polyphenanthrene) within long-range Pariser-Parr-Pople model Hamiltonian with up to 14 monomers using symmetrized density matrix renormalization group technique. The ground state of all armchair polyacenes studied is found to be singlet. The results show that lowest singlet dipole allowed excited state has higher energy for armchair polyacenes as compared to linear fused polyacenes. Moreover, unlike linear fused polyacenes, the lowest singlet excited state of these oligomers is always found to lie below the lowest dipole forbidden two-photon state indicating that these armchair polyacene oligomers strongly fluoresce. The calculations of low-lying excitations on singly and triply electron doped armchair polyacene oligomers show a low energy band with strong transition dipole moment that coupled to charge conductivity. This implies armchair polyacene posses novel field-effect transistor properties.

  18. A Computational Study on the Ground and Excited States of Nickel Silicide.

    PubMed

    Schoendorff, George; Morris, Alexis R; Hu, Emily D; Wilson, Angela K

    2015-09-17

    Nickel silicide has been studied with a range of computational methods to determine the nature of the Ni-Si bond. Additionally, the physical effects that need to be addressed within calculations to predict the equilibrium bond length and bond dissociation energy within experimental error have been determined. The ground state is predicted to be a (1)Σ(+) state with a bond order of 2.41 corresponding to a triple bond with weak π bonds. It is shown that calculation of the ground state equilibrium geometry requires a polarized basis set and treatment of dynamic correlation including up to triple excitations with CR-CCSD(T)L resulting in an equilibrium bond length of only 0.012 Å shorter than the experimental bond length. Previous calculations of the bond dissociation energy resulted in energies that were only 34.8% to 76.5% of the experimental bond dissociation energy. It is shown here that use of polarized basis sets, treatment of triple excitations, correlation of the valence and subvalence electrons, and a Λ coupled cluster approach is required to obtain a bond dissociation energy that deviates as little as 1% from experiment.

  19. Computational Study of the Interactions between Benzene and Crystalline Ice Ih : Ground and Excited States.

    PubMed

    Sharma, Divya; Sameera, W M C; Andersson, Stefan; Nyman, Gunnar; Paterson, Martin J

    2016-12-15

    Ground-state geometries of benzene on crystalline ice cluster model surfaces (Ih ) are investigated. It is found that the binding energies of benzene-bound ice complexes are sensitive to the dangling features of the binding sites. We used time-dependent DFT to study the UV spectroscopy of benzene, ice clusters, and benzene-ice complexes, by employing the M06-2X functional. It is observed that the size of the ice cluster and the dangling features have minor effects on the UV spectral characteristics. Benzene-mediated electronic excitations of water towards longer wavelengths (above 170 nm) are noted in benzene-bound ice clusters, where the cross-section of photon absorption by water is negligible, in good agreement with recent experimental results (Thrower et al., J. Vac. Sci. Technol. A, 2008, 26, 919-924). The intensities of peaks associated with water excitations in benzene-ice complexes are found to be higher than in isolated ice clusters. The π→π* electronic transition of benzene in benzene-ice complexes undergoes a small redshift compared with the isolated benzene molecule, and this holds for all benzene-bound ice complexes.

  20. Photoexcited breathers in conjugated polyenes: an excited-state molecular dynamics study.

    PubMed

    Tretiak, S; Saxena, A; Martin, R L; Bishop, A R

    2003-03-04

    pi-conjugated polymers have become an important class of materials for electronic devices. Design of these devices requires understanding such processes as photochemical reactions, spatial dynamics of photoexcitations, and energy and charge transport, which in turn involve complex coupled electron-vibrational dynamics. Here we study nonlinear photoexcitation dynamics in the polyene oligomers by using a quantum-chemical method suitable for the simulation of excited-state molecular dynamics in extended molecular systems with sizes up to hundreds of atoms. The method is based on the adiabatic propagation of the ground-state and transition single-electron density matrices along the trajectory. The simulations reveal formation of a self-localized vibronic excitation ("breather" or multiquanta bound state) with a typical period of 34 fs and allows us to identify specific slow and fast nuclear motions strongly coupled to the electronic degrees of freedom. The effect of chain imperfections and chemical defects on the dynamics is also investigated. A complementary two-dimensional analysis of corresponding transition density matrices provides an efficient way to monitor time-dependent real-space localization of the photoexcitation by identifying the underlying changes in charge densities and bond orders. Possible correlated electronic and vibrational spectroscopic signatures of photoexcited breathers are predicted, and generalizations to energy localization in complex macromolecules are discussed.

  1. Autoionization study of the Argon 2p satellites excited near the argon 2s threshold

    SciTech Connect

    Wang, H.; Glans, P.; Hemmers, O.

    1997-04-01

    The dynamics of near-threshold photoionization is a complex phenomenon in which the many-electron character of the wavefunctions plays an important role. According to generalized time-independent resonant scattering theory, the transition matrix element from an initial state to a final state is the summation of the amplitudes of direct photoionization and an indirect term in which intermediate states are involved and the resonant behavior is embedded. Studies of the interference effects of intermediate states have been explored in the cases where the direct term is negligible. In the present work, electron time-of-flight spectra of the Ar 2p satellites were measured at two angles (magic and 0{degrees}) in the dipole plane with the exciting photon energy tuned in the vicinity of the Ar 2s threshold. For excitation far below or above the 2s threshold, the 2p satellites spectrum is dominated by 3p to np shakeup contributions upon the ionization of a 2p electron.

  2. Ionization and excitation in collisions between antiprotons and H(1s) atoms studied with Sturmian bases

    SciTech Connect

    Winter, Thomas G.

    2011-02-15

    Coupled two-center as well as one-center Sturmian cross sections have been determined for ionization and excitation in p-bar-H(1s) collisions at p-bar energies from 1 to 16 000 keV, following the author's recent work for p-H(1s) collisions [Phys. Rev. A 80, 032701 (2009)]. Basis convergence is studied in detail. Results for ionization and excitation are compared to other coupled-state results and to numerical results, as well as limited experimental results for ionization only. Except for the large, two-center coupled-Gaussian-pseudostate calculation of Toshima for ionization only [Phys. Rev. A 64, 024701 (2001)], previous calculations employed one-center bases, including a one-center Sturmian calculation by Igarashi et al. [Phys. Rev. A 61, 062712 (2000)]. A strong contrast with p-H collisions is confirmed at intermediate energies, while at high energies the extent of agreement is revealed between coupled-state results for the two collisional systems, as well as with first Born results.

  3. Experimental study on the flow separation and self-excited oscillation phenomenon in a rectangular duct

    NASA Astrophysics Data System (ADS)

    Xiong, Bing; Wang, Zhen-Guo; Fan, Xiao-Qiang; Wang, Yi

    2017-04-01

    To study the characteristics of flow separation and self-excited oscillation of a shock train in a rectangular duct, a simple test case has been conducted and analyzed. The high-speed Schlieren technique and high-frequency pressure measurements have been adopted to collect the data. The experimental results show that there are two separation modes in the duct under M3 incoming condition. The separation mode switch has great effects on the flow effects, such as the pressure distribution, the standard deviation distribution and so on. The separation mode switch can be judged by the history of pressure standard deviation. When it comes to the self-excited oscillation of a shock train, the frequency contents in the undisturbed region, the intermittent region, and the separated bubble have been compared. It was found that the low-frequency disturbance induced by the upstream shock foot motions can travel downstream and the frequency will be magnified by the separation bubble. The oscillation of the small shock foot and the oscillation of the large shock foot are associated with each other rather than oscillating independently.

  4. Dynamic Response Analysis of Fuzzy Stochastic Truss Structures under Fuzzy Stochastic Excitation

    NASA Astrophysics Data System (ADS)

    Ma, Juan; Chen, Jian-Jun; Gao, Wei

    2006-08-01

    A novel method (Fuzzy factor method) is presented, which is used in the dynamic response analysis of fuzzy stochastic truss structures under fuzzy stochastic step loads. Considering the fuzzy randomness of structural physical parameters, geometric dimensions and the amplitudes of step loads simultaneously, fuzzy stochastic dynamic response of the truss structures is developed using the mode superposition method and fuzzy factor method. The fuzzy numerical characteristics of dynamic response are then obtained by using the random variable’s moment method and the algebra synthesis method. The influences of the fuzzy randomness of structural physical parameters, geometric dimensions and step load on the fuzzy randomness of the dynamic response are demonstrated via an engineering example, and Monte-Carlo method is used to simulate this example, verifying the feasibility and validity of the modeling and method given in this paper.

  5. Structural studies on resids

    SciTech Connect

    Strausz, O.P. . Dept. of Chemistry)

    1988-01-01

    Investigations aimed at elucidating structural elements in Alberta oil and asphaltenes and heavy ends have yielded important and unforeseen results. Athabasca asphaltene has been separated into five different molecular weight fractions, each of which was analyzed by high-resolution /sup 1/H and /sup 13/C NMR spectroscopy. In all these fractions, as well as in the whole asphaltene, the aliphatic and aromatic carbon and hydrogen types were determined quantitatively, from which it was concluded that there exists a large network of straight-chain aliphatic side chains and bridging units. Only 43% of the asphaltene is aromatic and the average n-alkyl chain length is 9. Further insights into the aspahaltene structure were obtained using the Ru(VIII)-catalyzed oxidation technique. This reagent selectively and quantitatively oxidizes aromatic carbons to CO/sub 2/ while converting side chains to alkanoic acids, alkyl bridging units to {alpha}, {omega}-dicarboxylic acids, and di- and triaromatic moieties to benzene polycarboxylic acids. In this way the authors were able to determine, quantitatively, the extents and concentration distributions of the numerous n-alkyl side chains and bridging units connected to aromatic nuclei, and of the aromatic clusters. Examination of the aromatic-free oxidized residue gave further information on the alkyl substituents attached to saturated, cyclic systems. A schematic model of the gross structural features of the asphaltene is presented. A brief overview of the heterocyclic compound classes identified in the asphaltene and maltene fractions of the bitumen is presented. The nature and concentration distributions of the carboxylic acids, sulfides and thiophenes in the two fractions are different and possible explanations for these observations are discussed.

  6. Dynamic Response of X-37 Hot Structure Control Surfaces Exposed to Controlled Reverberant Acoustic Excitation

    NASA Technical Reports Server (NTRS)

    Grosveld, Ferdinand W.; Rizzi, Stephen A.; Rice, Chad E.

    2004-01-01

    This document represents a compilation of three informal reports from reverberant acoustic tests performed on X-37 hot structure control surfaces in the NASA Langley Research Center Structural Acoustics Loads and Transmission (SALT) facility. The first test was performed on a carbon-silicone carbide flaperon subcomponent on February 24, 2004. The second test was performed on a carbon-carbon ruddervator subcomponent on May 27, 2004. The third test was performed on a carbon-carbon flaperon subcomponent on June 30, 2004.

  7. Excitation Energies of Superdeformed States in {sup 196}Pb: Towards a Systematic Study of the Second Well in Pb Isotopes

    SciTech Connect

    Wilson, A.N.; Singh, A.K.; Huebel, H.; Rossbach, D.; Schonwasser, G.; Davidson, P.M.; Dracoulis, G.D.; Lane, G.J.; Goergen, A.; Buforn, N.; Redon, N.

    2005-10-28

    The excitation energy of the lowest-energy superdeformed band in {sup 196}Pb is established using the techniques of time-correlated {gamma}-ray spectroscopy. Together with previous measurements on {sup 192}Pb and {sup 194}Pb, this result allows superdeformed excitation energies, binding energies, and two-proton and two-neutron separation energies to be studied systematically, providing stringent tests for current nuclear models. The results are examined for evidence of a 'superdeformed shell gap'.

  8. Excitation energies of superdeformed States in 196Pb: towards a systematic study of the second well in Pb isotopes.

    PubMed

    Wilson, A N; Singh, A K; Hübel, H; Davidson, P M; Görgen, A; Rossbach, D; Korichi, A; Astier, A; Azaiez, F; Bazzacco, D; Bourgeois, C; Buforn, N; Byrne, A P; Dracoulis, G D; Hannachi, F; Hauschild, K; Korten, W; Kröll, T; Lane, G J; Lopez-Martens, A; Redon, N; Reiter, P; Rossi-Alvarez, C; Schonwasser, G; Stezowski, O; Thirolf, P G

    2005-10-28

    The excitation energy of the lowest-energy superdeformed band in 196Pb is established using the techniques of time-correlated gamma-ray spectroscopy. Together with previous measurements on 192Pb and 194Pb, this result allows superdeformed excitation energies, binding energies, and two-proton and two-neutron separation energies to be studied systematically, providing stringent tests for current nuclear models. The results are examined for evidence of a "superdeformed shell gap."

  9. Excited-state structure, vibrations, and nonradiative relaxation of jet-cooled 5-fluorocytosine.

    PubMed

    Lobsiger, Simon; Trachsel, Maria A; Den, Takuya; Leutwyler, Samuel

    2014-03-20

    The S0 → S1 vibronic spectrum and S1 state nonradiative relaxation of jet-cooled keto-amino 5-fluorocytosine (5FCyt) are investigated by two-color resonant two-photon ionization spectroscopy at 0.3 and 0.05 cm(–1) resolution. The 0(0)(0) rotational band contour is polarized in-plane, implying that the electronic transition is (1)ππ*. The electronic transition dipole moment orientation and the changes of rotational constants agree closely with the SCS-CC2 calculated values for the (1)ππ* (S1) transition of 5FCyt. The spectral region from 0 to 300 cm(–1) is dominated by overtone and combination bands of the out-of-plane ν1′ (boat), ν2′ (butterfly), and ν3′ (HN–C6H twist) vibrations, implying that the pyrimidinone frame is distorted out-of-plane by the (1)ππ* excitation, in agreement with SCS-CC2 calculations. The number of vibronic bands rises strongly around +350 cm(–1); this is attributed to the (1)ππ* state barrier to planarity that corresponds to the central maximum of the double-minimum out-of-plane vibrational potentials along the ν1′, ν2′, and ν3′ coordinates, which gives rise to a high density of vibronic excitations. At +1200 cm(–1), rapid nonradiative relaxation (k(nr) ≥ 10(12) s(–1)) sets in, which we interpret as the height of the (1)ππ* state barrier in front of the lowest S1/S0 conical intersection. This barrier in 5FCyt is 3 times higher than that in cytosine. The lifetimes of the ν′ = 0, 2ν1′, 2ν2′, 2ν1′ + 2ν2′, 4ν2′, and 2ν1′ + 4ν2′ levels are determined from Lorentzian widths fitted to the rotational band contours and are τ ≥ 75 ps for ν′ = 0, decreasing to τ ≥ 55 ps at the 2ν1′ + 4ν2′ level at +234 cm(–1). These gas-phase lifetimes are twice those of S1 state cytosine and 10–100 times those of the other canonical nucleobases in the gas phase. On the other hand, the 5FCyt gas-phase lifetime is close to the 73 ps lifetime in room-temperature solvents. This lack of

  10. Experimental studies of collective excitations of a BEC in light-induced gauge fields

    NASA Astrophysics Data System (ADS)

    Li, Chuan-Hsun; Niffenegger, Robert; Blasing, David; Olson, Abraham; Chen, Yong P.

    2015-05-01

    We present our experimental studies of collective modes including spin dipole mode and scissors mode of a 87Rb Bose-Einstein condensate (BEC) in the presence of Raman light-induced gauge fields and synthetic spin-orbit coupling (SOC). By Raman dressing the mf spin states within the F =1 manifold, we engineer atoms' energy-momentum dispersion to create synthetic SOC, and spin dependent synthetic electric and magnetic fields. We have used spin dependent synthetic electric fields to make two BECs with different spins oscillate and collide in the optical trap. We have studied the effects of SOC on both the momentum damping and thermalization behaviors of the BECs when undergoing such spin dipole oscillations. We have also used spatially dependent synthetic electric fields to excite the scissors mode, which has been used as a probe for superfluidity. We have investigated the effects of the synthetic gauge fields and SOC on the measured scissors mode.

  11. Neutron Scattering Study of Low Energy Magnetic Excitation in FeTeSe System

    NASA Astrophysics Data System (ADS)

    Xu, Zhijun; Wen, Jinsheng; Schneeloch, John; Matsuda, Masaaki; Christianson, A. D.; Gu, Genda; Zaliznyak, I. A.; Xu, Guangyong; Tranquada, J. M.; Birgeneau, R. J.

    2014-03-01

    We have performed neutron scattering and magnetization/transport measurements on a series of FeTe1-xSex system single crystals to study the interplay between magnetism and superconductivity. Comparing to pure FeTe1-xSex compounds, extra Fe and Ni/Cu doping on Fe-site can change physics properties of these samples, including resistivity, magnetization and superconducting properties. Our neutron scattering studies also show the Fe-site doping change low energy magnetic spectrum, including the magnetic excitations intensity, position and magnetic correlation length in these samples. On the other hand, the temperature dependence of the low energy magnetic fluctuations are also found to be different depending on the composition. This work is supported by the Office of Basic Energy Sciences, DOE.

  12. Mechanistic Study on Electronic Excitation Dissociation of the Cellobiose-Na+ Complex

    PubMed Central

    Huang, Yiqun; Pu, Yi; Yu, Xiang; Costello, Catherine E.; Lin, Cheng

    2015-01-01

    The recent development of electron activated dissociation (ExD) techniques has opened the door for high-throughput, detailed glycan structural elucidation. Among them, ExD methods employing higher-energy electrons offer several advantages over low-energy electron capture dissociation (ECD), owing to their applicability towards chromophore-labeled glycans and singly charged ions, and ability to provide more extensive structural information. However, a lack of understanding of these processes has hindered rational optimization of the experimental conditions for more efficient fragmentation, as well as the development of informatics tools for interpretation of the complex glycan ExD spectra. Here, cellobiose-Na+ was used as the model system to investigate the fragmentation behavior of metal-adducted glycans under irradiation of electrons with energy exceeding their ionization potential, and served as the basis on which a novel electronic excitation dissociation (EED) mechanism was proposed. It was found that ionization of the glycan produces a mixture of radical cations and ring-opened distonic ions. These distonic ions then capture a low-energy electron to produce diradicals with trivial singlet-triplet splitting, and subsequently undergo radical-induced dissociation to produce a variety of fragment ions, whose abundances are influenced by the stability of the distonic ions from which they originate. PMID:26432580

  13. Cryogenic exciter

    DOEpatents

    Bray, James William [Niskayuna, NY; Garces, Luis Jose [Niskayuna, NY

    2012-03-13

    The disclosed technology is a cryogenic static exciter. The cryogenic static exciter is connected to a synchronous electric machine that has a field winding. The synchronous electric machine is cooled via a refrigerator or cryogen like liquid nitrogen. The static exciter is in communication with the field winding and is operating at ambient temperature. The static exciter receives cooling from a refrigerator or cryogen source, which may also service the synchronous machine, to selected areas of the static exciter and the cooling selectively reduces the operating temperature of the selected areas of the static exciter.

  14. Proteopedia: Exciting Advances in the 3D Encyclopedia of Biomolecular Structure

    NASA Astrophysics Data System (ADS)

    Prilusky, Jaime; Hodis, Eran; Sussman, Joel L.

    Proteopedia is a collaborative, 3D web-encyclopedia of protein, nucleic acid and other structures. Proteopedia ( http://www.proteopedia.org ) presents 3D biomolecule structures in a broadly accessible manner to a diverse scientific audience through easy-to-use molecular visualization tools integrated into a wiki environment that anyone with a user account can edit. We describe recent advances in the web resource in the areas of content and software. In terms of content, we describe a large growth in user-added content as well as improvements in automatically-generated content for all PDB entry pages in the resource. In terms of software, we describe new features ranging from the capability to create pages hidden from public view to the capability to export pages for offline viewing. New software features also include an improved file-handling system and availability of biological assemblies of protein structures alongside their asymmetric units.

  15. Semiactive Control Using MR Dampers of a Frame Structure under Seismic Excitation

    NASA Astrophysics Data System (ADS)

    Gattulli, Vincenzo; Lepidi, Marco; Potenza, Francesco; Carneiro, Rùbia

    2008-07-01

    The paper approaches the multifaceted task of semiactively controlling the seismic response of a prototypal building model, through interstorey bracings embedding magnetorheological dampers. The control strategy is based on a synthetic discrete model, purposely formulated in a reduced space of significant dynamic variables, and consistently updated to match the modal properties identified from the experimental response of the modeled physical structure. The occurrence of a known eccentricity in the mass distribution, breaking the structural symmetry, is also considered. The dissipative action of two magnetorheological dampers is governed by a clipped-optimal control strategy. The dampers are positioned in order to deliver two eccentric and independent forces, acting on the first-storey displacements. This set-up allows the mitigation of the three-dimensional motion arising when monodirectional ground motion is imposed on the non-symmetric structure. Numerical investigations on the model response to natural accelerograms are presented. The effectiveness of the control strategy is discussed through synthetic performance indexes.

  16. Three-dimensional structure and multistable optical switching of triple-twisted particle-like excitations in anisotropic fluids.

    PubMed

    Smalyukh, Ivan I; Lansac, Yves; Clark, Noel A; Trivedi, Rahul P

    2010-02-01

    Control of structures in soft materials with long-range order forms the basis for applications such as displays, liquid-crystal biosensors, tunable lenses, distributed feedback lasers, muscle-like actuators and beam-steering devices. Bistable, tristable and multistable switching of well-defined structures of molecular alignment is of special interest for all of these applications. Here we describe the facile optical creation and multistable switching of localized configurations in the molecular orientation field of a chiral nematic anisotropic fluid. These localized chiro-elastic particle-like excitations--dubbed 'triple-twist torons'--are generated by vortex laser beams and embed the localized three-dimensional (3D) twist into a uniform background. Confocal polarizing microscopy and computer simulations reveal their equilibrium internal structures, manifesting both skyrmion-like and Hopf fibration features. Robust generation of torons at predetermined locations combined with both optical and electrical reversible switching can lead to new ways of multistable structuring of complex photonic architectures in soft materials.

  17. Active control synthesis for flexible space structures excited by persistent disturbances

    NASA Technical Reports Server (NTRS)

    Wie, Bong; Gonzalez, Marcelo

    1990-01-01

    Both classical and state-space synthesis methods for active control of flexible space structures in the presence of persistent disturbances are presented. The methods exploit the so-called internal model principle for asymptotic disturbance rejection. A generic example of flexible space structures is used to illustrate the simplicity of the proposed design methodologies. The concept of a disturbance rejection filter dipole is introduced from a classical control viewpoint. It is shown that the proposed design methods will invariably make use of non-minimum-phase compensation for a class of noncolocated control problems. The need for tradeoffs between performance and parameter robustness is discussed.

  18. Tuning excited state isomerization dynamics through ground state structural changes in analogous ruthenium and osmium sulfoxide complexes.

    PubMed

    Garg, Komal; Engle, James T; Ziegler, Christopher J; Rack, Jeffrey J

    2013-08-26

    The complexes [Ru(bpy)2(pyESO)](PF6)2 and [Os(bpy)2(pyESO)](PF6)2, in which bpy is 2,2'-bipyridine and pyESO is 2-((isopropylsulfinyl)ethyl)pyridine, were prepared and studied by (1)H NMR, UV-visible and ultrafast transient absorption spectroscopy, as well as by electrochemical methods. Crystals suitable for X-ray structural analysis were grown for [Ru(bpy)2(pyESO)](PF6)2. Cyclic voltammograms of both complexes provide evidence for S→O and O→S isomerization as these voltammograms are described by an ECEC (electrochemical-chemical electrochemical-chemical) mechanism in which isomerization follows Ru(2+) oxidation and Ru(3+) reduction. The S- and O-bonded Ru(3+/2+) couples appear at 1.30 and 0.76 V versus Ag/AgCl in propylene carbonate. For [Os(bpy)2(pyESO)](PF6)2, these couples appear at 0.97 and 0.32 V versus Ag/AgCl in acetonitrile, respectively. Charge-transfer excitation of [Ru(bpy)2(pyESO)](PF6)2 results in a significant change in the absorption spectrum. The S-bonded isomer of [Ru(bpy)2(pyESO)](2+) features a lowest energy absorption maximum at 390 nm and the O-bonded isomer absorbs at 480 nm. The quantum yield of isomerization in [Ru(bpy)2(pyESO)](2+) was found to be 0.58 in propylene carbonate and 0.86 in dichloroethane solution. Femtosecond transient absorption spectroscopic measurements were collected for both complexes, revealing time constants of isomerizations of 81 ps (propylene carbonate) and 47 ps (dichloroethane) in [Ru(bpy)2(pyESO)](2+). These data and a model for the isomerizing complex are presented. A striking conclusion from this analysis is that expansion of the chelate ring by a single methylene leads to an increase in the isomerization time constant by nearly two orders of magnitude.

  19. Sequential Multisine Excitation Signals for System Identification of Large Space Structures

    DTIC Science & Technology

    2005-09-06

    Linear system identification of complex nonlinear systems, such as large space structures, can be difficult because such systems are often lightly...used to collect frequency response data for linear system identification are poorly suited to systems that exhibit nonlinear responses. Specifically

  20. Dynamical structure factors and excitation modes of the bilayer Heisenberg model

    NASA Astrophysics Data System (ADS)

    Lohöfer, M.; Coletta, T.; Joshi, D. G.; Assaad, F. F.; Vojta, M.; Wessel, S.; Mila, F.

    2015-12-01

    Using quantum Monte Carlo simulations along with higher-order spin-wave theory, bond-operator and strong-coupling expansions, we analyze the dynamical spin structure factor of the spin-half Heisenberg model on the square-lattice bilayer. We identify distinct contributions from the low-energy Goldstone modes in the magnetically ordered phase and the gapped triplon modes in the quantum disordered phase. In the antisymmetric (with respect to layer inversion) channel, the dynamical spin structure factor exhibits a continuous evolution of spectral features across the quantum phase transition, connecting the two types of modes. Instead, in the symmetric channel, we find a depletion of the spectral weight when moving from the ordered to the disordered phase. While the dynamical spin structure factor does not exhibit a well-defined distinct contribution from the amplitude (or Higgs) mode in the ordered phase, we identify an only marginally damped amplitude mode in the dynamical singlet structure factor, obtained from interlayer bond correlations, in the vicinity of the quantum critical point. These findings provide quantitative information in direct relation to possible neutron or light scattering experiments in a fundamental two-dimensional quantum-critical spin system.

  1. High-spin structure of {sup 37}Cl, intruder excitations, and the sd-fp shell gap

    SciTech Connect

    Ionescu-Bujor, M.; Iordachescu, A.; Marginean, N.; Bucurescu, D.; Lenzi, S. M.; Bazzacco, D.; Della Vedova, F.; Farnea, E.; Menegazzo, R.; Lunardi, S.; Zilio, S.; Napoli, D. R.; De Angelis, G.; Gadea, A.; Medina, N. H.; Ur, C. A.; Otsuka, T.; Utsuno, Y.

    2009-09-15

    The structure of the N=20 nucleus {sup 37}Cl has been investigated in the {sup 24}Mg({sup 16}O,3p) reaction with a 70 MeV {sup 16}O beam. A complex level scheme extended up to an excitation energy of 17 MeV and spins (29/2{sup +}) and (27/2{sup -}) on positive and negative parity, respectively, has been established. Lifetimes for the new states have been investigated by the Doppler shift attenuation method. Large-scale shell-model calculations have been performed in a valence space involving orbitals in the sd and fp shells using the sdfp and SDPF-M effective interactions. The comparison with the experimental data indicates the need for slight changes of the sd-fp energy gaps produced by these interactions.

  2. Study of ground and excited state decays in N ≈ Z Ag nuclei

    NASA Astrophysics Data System (ADS)

    Moschner, K.; Blazhev, A.; Warr, N.; Boutachkov, P.; Davies, P.; Wadsworth, R.; Ameil, F.; Baba, H.; Bäck, T.; Dewald, M.; Doornenbal, P.; Faestermann, T.; Gengelbach, A.; Gerl, J.; Gernhäuser, R.; Go, S.; Górska, M.; Grawe, H.; Gregor, E.; Hotaka, H.; Isobe, T.; Jenkins, D. G.; Jolie, J.; Jung, H. S.; Kojouharov, I.; Kurz, N.; Lewitowicz, M.; Lorusso, G.; Merchan, E.; Naqvi, F.; Nishibata, H.; Nishimura, D.; Nishimura, S.; Pietralla, N.; Schaffner, H.; Söderström, P.-A.; Steiger, K.; Sumikama, T.; Taprogge, J.; Thöle, P.; Watanabe, H.; Werner, V.; Xu, Z. Y.; Yagi, A.; Yoshinaga, K.; Zhu, Y.

    2015-05-01

    A decay spectroscopy experiment was performed within the EURICA campaign at RIKEN in 2012. It aimed at the isomer and particle spectroscopy of excited states and ground states in the mass region below the doubly magic 100Sn. The N = Z nuclei 98In, 96Cd and 94Ag were of particular interest for the present study. Preliminary results on the neutron deficient nuclei 93Ag and 94Ag are presented. In 94Ag a more precise value for the half-life of the ground state's superallowed Fermi transition was deduced. In addition the energy spectra of the mentioned decay could be reproduced through precise Geant4 simulations of the used active stopper SIMBA. This will enable us to extract Qβ values from the measured data. The decay of 93Ag is discussed based on the observed implantation-decay correlation events.

  3. Modular system for studying tonal sound excitation in resonators with heat addition and mean flow.

    PubMed

    Matveev, Konstantin I; Hernandez, Rafael

    2012-03-01

    An educational experimental system has been developed for studying tonal sound generation in acoustic resonators. Tones are excited by either heat addition or vortex shedding in the presence of mean flow. The system construction is straightforward and inexpensive. Several test arrangements and experimental data are described in this paper. The experimental setups include a modified Rijke tube, a standing-wave thermoacoustic engine, a baffled tube with mean flow, and an acoustic energy harvester with a piezoelement. Simplified mathematical models for interpreting data are discussed, and references are provided to literature with more advanced analyses. The developed system can assist both graduate and undergraduate students in understanding acoustic instabilities via conducting and analyzing interesting experiments.

  4. Study on antilock brake system with elastic membrane vibration generated by controlled solenoid excitation

    NASA Astrophysics Data System (ADS)

    Wibowo, Zakaria, Lambang, Lullus; Triyono, Muhayat, Nurul

    2016-03-01

    The most effective chassis control system for improving vehicle safety during severe braking is anti-lock braking system (ABS). Antilock effect can be gained by vibrate the pad brake at 7 to 20 cycle per second. The aim of this study is to design a new method of antilock braking system with membrane elastic vibrated by solenoid. The influence of the pressure fluctuations of brake fluid is investigated. Vibration data is collected using a small portable accelerometer-slam stick. The experiment results that the vibration of brake pad caused by controlled solenoid excitation at 10 Hz is obtained by our new method. The result of measurements can be altered by varying brake fluid pressure.

  5. Human Ecstasy Use is Associated with Increased Cortical Excitability: An fMRI Study

    PubMed Central

    Bauernfeind, Amy L; Dietrich, Mary S; Blackford, Jennifer U; Charboneau, Evonne J; Lillevig, James G; Cannistraci, Christopher J; Woodward, Neil D; Cao, Aize; Watkins, Tristan; Di Iorio, Christina R; Cascio, Carissa; Salomon, Ronald M; Cowan, Ronald L

    2011-01-01

    The serotonergic neurotoxin, 3,4-methylenedioxymethamphetamine (MDMA/Ecstasy), is a highly popular recreational drug. Human recreational MDMA users have neurocognitive and neuropsychiatric impairments, and human neuroimaging data are consistent with animal reports of serotonin neurotoxicity. However, functional neuroimaging studies have not found consistent effects of MDMA on brain neurophysiology in human users. Several lines of evidence suggest that studying MDMA effects in visual system might reveal the general cortical and subcortical neurophysiological consequences of MDMA use. We used 3 T functional magnetic resonance imaging during visual stimulation to compare visual system lateral geniculate nucleus (LGN) and Brodmann Area (BA) 17 and BA 18 activation in 20 long abstinent (479.95±580.65 days) MDMA users and 20 non-MDMA user controls. Lifetime quantity of MDMA use was strongly positively correlated with blood oxygenation level-dependent (BOLD) signal intensity in bilateral LGN (rs=0.59; p=0.007), BA 17 (rs=0.50; p=0.027), and BA 18 (rs=0.48; p=0.031), and with the spatial extent of activation in BA 17 (rs=0.059; p=0.007) and BA 18 (rs=0.55; p=0.013). There were no between-group differences in brain activation in any region, but the heaviest MDMA users showed a significantly greater spatial extent of activation than controls in BA 17 (p=0.031) and BA 18 (p=0.049). These results suggest that human recreational MDMA use may be associated with a long-lasting increase in cortical excitability, possibly through loss of serotonin input to cortical and subcortical regions. When considered in the context of previous results, cortical hyper-excitability may be a biomarker for MDMA-induced serotonin neurotoxicity. PMID:21326196

  6. Trajectory study of energy transfer and unimolecular dissociation of highly excited allyl with argon.

    PubMed

    Conte, Riccardo; Houston, Paul L; Bowman, Joel M

    2014-09-11

    The influence of rotational excitation on energy transfer in single collisions of allyl with argon and on allyl dissociation is investigated. About 90,000 classical scattering simulations are performed in order to determine collision-induced changes in internal energy and in allyl rotational angular momentum. Dissociation is studied by means of about 50,000 additional trajectories evolved for the isolated allyl under three different conditions: allyl with no angular momentum (J = 0); allyl with the same microcanonically sampled initial conditions used for the collisions (J*); allyl evolving from the corresponding exit conditions after the collision. The potential energy surface is the sum of an intramolecular potential and an interaction one, and it has already been used in a previous work on allyl-argon scattering (Conte, R.; Houston, P. L.; Bowman, J. M. J. Phys. Chem. A 2013, 117, 14028-14041). Energy transfer data show that increased initial rotation favors, on average, increased relaxation of the excited molecule. The availability of a high-level intramolecular potential energy surface permits us to study the dependence of energy transfer on the type of starting allyl isomer. A turning point analysis is presented, and highly efficient collisions are detected. Collision-induced variations in the allyl rotational angular momentum may be quite large and are found to be distributed according to three regimes. The roles of rotational angular momentum, collision, and type of isomer on allyl unimolecular dissociation are considered by looking at dissociations times, kinetic energies of the fragments, and branching ratios. Generally, rotational angular momentum has a strong influence on the dissociation dynamics, while the single collision and the type of starting isomer are less influential.

  7. Studies of magnetopause structure

    NASA Technical Reports Server (NTRS)

    Speiser, Theodore W.

    1991-01-01

    From the International Sun-Earth Explorers (ISEE) 1 magnetopause crossings on November 10, 1977, three-dimensional distribution functions for energetic ions were studied in the magnetosphere, through the magnetopause, and in the magnetosheath (Speiser and Williams, 1982). The particle distributions were particularly examined at and near the times that Russell and Elphic (1978) identified as flux transfer events (FTE). Using a simple, one-dimensional, quasi-static model, particle orbits were followed numerically, from the magnetosphere into the sheath. The inner, trapped, distribution initializes the distribution function. Liouville's theorem allows the inner distribution to be mapped into the sheath following the orbits. This mapping is shown for four mangetosheath ion flows (MIF's) corresponding to four flux transfer events. Results from the studies are discussed. A brief discussion of current sheet particle motion is presented.

  8. Investigation of the Quantrum Structure of Surfaces with Far UV Excitation Spectrosscopies

    SciTech Connect

    Dr. Gerlad Lapeyre

    2008-10-17

    Clean surfaces and those with adsorbates have been investigated to obtain electronic and atomic structure data. The various modes of synchrotron radiation (SR) photoemission spectroscopy (PES) have been performed mostly beam line 7.0.1 at the Advanced Light Source (ALS) in Berkeley, CA and some at the Synchrotron Radiation Center (SRC) in Madison, WI. These were done on silicon, carbon, and group III nitrides.

  9. Quasi-particle energies and optical excitations of ZnS monolayer honeycomb structure

    NASA Astrophysics Data System (ADS)

    Shahrokhi, Masoud

    2016-12-01

    Using ab-initio density functional theory calculations combined with many-body perturbation formalism we carried out the electronic structure and optical properties of 2D graphene-like ZnS structure. The electronic properties were analyzed at three levels of many-body GW approach (G0W0, GW0 and GW) constructed over a Generalized Gradient Approximation functional. Our results indicate that ZnS sheet has a direct band gap at the Γ-point. Also it is seen that inclusion of electron-electron interaction does not change the sort of direct semiconducting band gap in ZnS sheet. The optical properties and excitonic effects of these materials are investigated using the Bethe-Salpeter equation (BSE) approach. The formation of first exciton peaks at 3.86, 4.26, and 4.57 eV with large binding energy of 0.36, 0.49 and 0.73 eV using G0W0 + BSE, GW0 + BSE and GW + BSE, respectively, was observed. We show that the optical absorption spectrum of 2D ZnS structure is dominated by strongly bound Frenkel excitons. The enhanced excitonic effects in the ZnS monolayer sheet can be useful in designing optoelectronic applications.

  10. THE PHOTOTOXOICITY OF POLYCYCLIC AROMATIC HYDROCARBONS: A THEORETICAL STUDY OF EXCITED STATES AND CORRELATION TO EXPERIMENT

    EPA Science Inventory



    Investigators using models to determine the phototoxic effects of sunlight on polycyclic aromatic hydrocarbons (PAHS) have invoked the excited states of the molecule as important in elucidating the mechanism of these reactions. Energies of actual excited states were calcu...

  11. Comparative study of resonance Raman and surface-enhanced resonance Raman chlorophyll a spectra using soret and red excitation

    SciTech Connect

    Thomas, L.L.; Kim, Jaeho; Cotton, T.M. )

    1990-12-05

    Surface-enhanced resonance Raman scattering (SERRS) spectra are reported for chlorophyll a adsorbed on a silver electrode at 298 and 77 K with 406.7-, 457.9-, 514.5-, and 647.1-nm excitation. Submerging the electrode in degassed water at 298 K was found to improve the spectral quality by minimizing sample heating and photooxidation. Spectral intensities and peak resolutions were greater at all excitation wavelengths at liquid nitrogen temperature. Most significantly, roughened silver at the low temperature quenched the fluorescence accompanying red excitation and minimized sample photooxidation, resulting in richly detailed SERRS spectra of chlorophyll a. The close correspondence between chlorophyll a resonance Raman (RR) and SERRS spectra suggests that an electromagnetic mechanism is the major source of the surface enhancement, rather than a chemical mechanism (e.g. a charge-transfer complex between chlorophyll a and the metal). The spectral similarities, together with the presence of the MgN{sub 4} vibration band in the SERRS spectra, also provide evidence that structural alterations (e.g. cleavage of ring V or loss of Mg) do not occur in chlorophyll a after adsorption at the electrode surface. A distinctive SERRS spectrum was obtained for each excitation wavelength. Selective excitation within the various electronic transitions can thus be utilized to verify assignments of the vibrational modes of chlorophyll a and to monitor its interactions and photochemical behavior in biomimetic systems.

  12. Chaotic Electrical Excitation in the Rat Atrium Revealed by Optical Mapping Studies

    NASA Astrophysics Data System (ADS)

    Sakai, Tetsuro; Kamino, Kohtaro

    Spatiotemporal patterns of chaotic electrical excitation-waves in isolated rat atrial preparations were mapped by multiple-site optical recording methods using a multi-element photodiode array together with a fast merocyanine-rhodanine voltage-sensitive dye. Tachycardia-like excitation was evoked by electrical stimulation, then maps of the excitation spread patterns were constructed. In these maps, event-to-event variations are always observed. The event-to-event variations seem to result from the physiologically trivial difference(s) in the initial conditions. This nature of "complex system" strongly supports the idea that tachycardia-like excitation is an example of the functional "self organizing systems". Although, at the present stage, it is quite difficult to analyze this phenomenon quantitatively, we consider the tachycardia-like excitation observed here as the "physiology-specific attractor".

  13. Time-dependent density functional theory study on the electronic excited-state hydrogen bonding of the chromophore coumarin 153 in a room-temperature ionic liquid.

    PubMed

    Wang, Dandan; Hao, Ce; Wang, Se; Dong, Hong; Qiu, Jieshan

    2012-03-01

    In the present work, in order to investigate the electronic excited-state intermolecular hydrogen bonding between the chromophore coumarin 153 (C153) and the room-temperature ionic liquid N,N-dimethylethanolammonium formate (DAF), both the geometric structures and the infrared spectra of the hydrogen-bonded complex C153-DAF(+) in the excited state were studied by a time-dependent density functional theory (TDDFT) method. We theoretically demonstrated that the intermolecular hydrogen bond C(1) = O(1)···H(1)-O(3) in the hydrogen-bonded C153-DAF(+) complex is significantly strengthened in the S(1) state by monitoring the spectral shifts of the C=O group and O-H group involved in the hydrogen bond C(1) = O(1)···H(1)-O(3). Moreover, the length of the hydrogen bond C(1) = O(1)···H(1)-O(3) between the oxygen atom and hydrogen atom decreased from 1.693 Å to 1.633 Å upon photoexcitation. This was also confirmed by the increase in the hydrogen-bond binding energy from 69.92 kJ mol(-1) in the ground state to 90.17 kJ mol(-1) in the excited state. Thus, the excited-state hydrogen-bond strengthening of the coumarin chromophore in an ionic liquid has been demonstrated theoretically for the first time.

  14. Experimental and Quantum-Chemical Study of Electronically Excited States of Protolytic Isovanillin Species

    NASA Astrophysics Data System (ADS)

    Vusovich, O. V.; Tchaikovskaya, O. N.; Sokolova, I. V.; Vasil'eva, N. Yu.

    2014-05-01

    Methods of electronic spectroscopy and quantum chemistry are used to compare protolytic vanillin and isovanillin species. Three protolytic species: anion, cation, and neutral are distinguished in the ground state of the examined molecules. Vanillin and isovanillin in the ground state in water possess identical spectral characteristics: line positions and intensities in the absorption spectra coincide. Minima of the electrostatic potential demonstrate that the deepest isomer minimum is observed on the carbonyl oxygen atom. However, investigations of the fluorescence spectra show that the radiative properties of isomers differ. An analysis of results of quantum-chemical calculations demonstrate that the long-wavelength ππ* transition in the vanillin absorption spectra is formed due to electron charge transfer from the phenol part of the molecule to oxygen atoms of the methoxy and carbonyl groups, and in the isovanillin absorption spectra, it is formed only on the oxygen atom of the methoxy group. The presence of hydroxyl and carbonyl groups in the structure of the examined molecules leads to the fact that isovanillin in the ground S0 state, the same as vanillin, possesses acidic properties, whereas in the excited S1 state, they possess basic properties. A comparison of the рKа values of aqueous solutions demonstrates that vanillin possesses stronger acidic and basic properties in comparison with isovanillin.

  15. Study on discrimination of oral cancer from normal using blood plasma based on fluorescence steady and excited state at excitation wavelength 280 nm

    NASA Astrophysics Data System (ADS)

    Rekha, Pachaiappan; Aruna, Prakasa Rao; Ganesan, Singaravelu

    2016-03-01

    Many research works based on fluorescence spectroscopy have proven its potential in the diagnosis of various diseases using the spectral signatures of the native key fluorophores such as tryptophan, tyrosine, collagen, NADH, FAD and porphyrin. These fluorophores distribution, concentration and their conformation may be changed depending upon the pathological and metabolic conditions of cells and tissues. In this study, we have made an attempt to characterize the blood plasma of normal subject and oral cancer patients by native fluorescence spectroscopy at 280 nm excitation. Further, the fluorescence data were analyzed by employing the multivariate statistical method - linear discriminant analyses (LDA) using leaves one out cross validation method. The results illustrate the potential of fluorescence spectroscopy technique in the diagnosis of oral cancer using blood plasma.

  16. Magnonic band structure, complete bandgap, and collective spin wave excitation in nanoscale two-dimensional magnonic crystals

    SciTech Connect

    Kumar, D.; Barman, A.; Kłos, J. W.; Krawczyk, M.

    2014-01-28

    We present the observation of a complete bandgap and collective spin wave excitation in two-dimensional magnonic crystals comprised of arrays of nanoscale antidots and nanodots, respectively. Considering that the frequencies dealt with here fall in the microwave band, these findings can be used for the development of suitable magnonic metamaterials and spin wave based signal processing. We also present the application of a numerical procedure, to compute the dispersion relations of spin waves for any high symmetry direction in the first Brillouin zone. The results obtained from this procedure have been reproduced and verified by the well established plane wave method for an antidot lattice, when magnetization dynamics at antidot boundaries are pinned. The micromagnetic simulation based method can also be used to obtain iso–frequency contours of spin waves. Iso–frequency contours are analogous of the Fermi surfaces and hence, they have the potential to radicalize our understanding of spin wave dynamics. The physical origin of bands, partial and full magnonic bandgaps have been explained by plotting the spatial distribution of spin wave energy spectral density. Although, unfettered by rigid assumptions and approximations, which afflict most analytical methods used in the study of spin wave dynamics, micromagnetic simulations tend to be computationally demanding. Thus, the observation of collective spin wave excitation in the case of nanodot arrays, which can obviate the need to perform simulations, may also prove to be valuable.

  17. A novel PM motor with hybrid PM excitation and asymmetric rotor structure for high torque performance

    PubMed Central

    Xu, Gaohong; Liu, Guohai; Du, Xinxin; Bian, Fangfang

    2017-01-01

    This paper proposes a novel permanent magnet (PM) motor for high torque performance, in which hybrid PM material and asymmetric rotor design are applied. The hybrid PM material is adopted to reduce the consumption of rare-earth PM because ferrite PM is assisted to enhance the torque production. Meanwhile, the rotor structure is designed to be asymmetric by shifting the surface-insert PM (SPM), which is used to improve the torque performance, including average torque and torque ripple. Moreover, the reasons for improvement of the torque performance are explained by evaluation and analysis of the performances of the proposed motor. Compared with SPM motor and V-type motor, the merit of high utilization ratio of rare-earth PM is also confirmed, showing that the proposed motor can offer higher torque density and lower torque ripple simultaneously with less consumption of rare-earth PM. PMID:28382228

  18. A Discontinuous Galerkin Time Domain Framework for Periodic Structures Subject to Oblique Excitation

    NASA Astrophysics Data System (ADS)

    Miller, Nicholas C.; Baczewski, Andrew D.; Albrecht, John D.; Shanker, Balasubramaniam

    2014-08-01

    A nodal Discontinuous Galerkin (DG) method is derived for the analysis of time-domain (TD) scattering from doubly periodic PEC/dielectric structures under oblique interrogation. Field transformations are employed to elaborate a formalism that is free from any issues with causality that are common when applying spatial periodic boundary conditions simultaneously with incident fields at arbitrary angles of incidence. An upwind numerical flux is derived for the transformed variables, which retains the same form as it does in the original Maxwell problem for domains without explicitly imposed periodicity. This, in conjunction with the amenability of the DG framework to non-conformal meshes, provides a natural means of accurately solving the first order TD Maxwell equations for a number of periodic systems of engineering interest. Results are presented that substantiate the accuracy and utility of our method.

  19. Hyperfine structure in 229gTh3+ as a probe of the 229gTh→ 229mTh nuclear excitation energy.

    PubMed

    Beloy, K

    2014-02-14

    We identify a potential means to extract the 229gTh→ 229mTh nuclear excitation energy from precision microwave spectroscopy of the 5F(5/2,7/2) hyperfine manifolds in the ion 229gTh3+. The hyperfine interaction mixes this ground fine structure doublet with states of the nuclear isomer, introducing small but observable shifts to the hyperfine sublevels. We demonstrate how accurate atomic structure calculations may be combined with the measurement of the hyperfine intervals to quantify the effects of this mixing. Further knowledge of the magnetic dipole decay rate of the isomer, as recently reported, allows an indirect determination of the nuclear excitation energy.

  20. Electron-impact excitation of Sc II: collision strengths and effective collision strengths for fine-structure transitions

    NASA Astrophysics Data System (ADS)

    Grieve, M. F. R.; Ramsbottom, C. A.

    2012-08-01

    Accurate fine-structure atomic data for the Fe-peak elements are essential for interpreting astronomical spectra. There is a severe paucity of data available for Sc II, highlighted by the fact that no collision strengths are readily available for this ion. We present electron-impact excitation collision strengths and Maxwellian averaged effective collision strengths for Sc II. The collision strengths were calculated for all 3916 transitions amongst 89 jj levels (arising from the 3d4s, 3d2, 4s2, 3d4p, 4s4p, 3d5s, 3d4d, 3d5p, 4p2 and 3d4f configurations), resulting in a 944 coupled channel problem. The R-matrix package RMATRXII was utilized, along with the transformation code FINE and the external region code PSTGF, to calculate the collision strengths for a range of incident electron energies in the 0 to 8.3 Rydberg region. Maxwellian averaged effective collision strengths were then produced for 27 temperatures lying within the astrophysically significant range of 30 to 105 K. The collision strengths and effective collision strengths were produced for two different target models. The purpose was to systematically examine the effect of including open 3p correlation terms into the configuration interaction expansion for the wavefunction. The first model consisted of all 36 CI terms that could be generated with the 3p core closed. The second model incorporated an additional six configurations which allowed for single-electron excitations from within the 3p core. Comparisons are made between the two models and the results of Bautista et al., obtained by private communication. It is concluded that the first model produced the most reliable set of collision and effective collision strengths for use in astrophysical and plasma applications.

  1. Excited state property of hardly photodissociable heme-CO adduct studied by time-dependent density functional theory.

    PubMed

    Ohta, Takehiro; Pal, Biswajit; Kitagawa, Teizo

    2005-11-10

    While most of CO-bound hemes are easily photodissociated with a quantum yield of nearly unity, we occasionally encounter a CO-heme which appears hardly photodissociable under the ordinary measurement conditions of resonance Raman spectra using CW laser excitation and a spinning cell. This study aims to understand such hemes theoretically, that is, the excited-state properties of the five-coordinate heme-CO adduct (5cH) as well as the 6c heme-CO adduct (6cH) with a weak axial ligand. Using a hybrid density functional theory, we scrutinized the properties of the ground and excited spin states of the computational models of a 5cH and a water-ligated 6cH (6cH-H(2)O) and compared these properties with those of a photodissociable imidazole-ligated 6cH (6cH-Im). Jahn-Teller softening for the Fe-C-O bending potential in the a(1)-e excited state was suggested. The excited-state properties of 6cH-Im and 5cH were further studied with time-dependent DFT theory. The reaction products of 6cH-Im and 5cH were assumed to be quintet and triplet states, respectively. According to the time-dependent DFT calculations, the Q excited state of 6cH-Im, which is initially a pure pi-pi state, crosses the Fe-CO dissociative state (2A') without large elongation of the Fe-CO bond. In contrast, the Q state of the 5cH does not cross the Fe-CO dissociative state but results in the formation of the excited spin state with a bent Fe-C-O. Consequently, photoisomerization from linear to bent Fe-C-O in the 5cH is a likely mechanism for apparent nonphotodissociation.

  2. [A comparative study of the taste sensitivity to phenylthiocarbamide in rats differing by the threshold of nervous system excitability].

    PubMed

    Pavlova, M B

    1997-01-01

    Taste sensitivity to a bitter substance, phenylthiocarbamide (PTC) was studied in rat strains selected for the threshold of excitability of the nervous system. In the period of 17 days the drinking behaviour of the rats was estimated after giving them a series of PTC solutions with increasing concentrations and water as a control. The interstrain differences were found in the mean level of this index and its dynamics during the experimental period. Rats of the strain with high excitability showed the rhythmical changes of taste sensitivity to PTC related to the phases of moon rhythm. The obtained evidence points to relation between the sign under study and individual characteristics of the nervous system, namely, its excitability, and suggests the differences in activity of the second messenger system (Ca++, c-AMP and others) in the studied rat strains.

  3. An experimental and theoretical study on rotational constants of vibrationally excited CH2OO

    NASA Astrophysics Data System (ADS)

    Nakajima, Masakazu; Yue, Qiang; Li, Jun; Guo, Hua; Endo, Yasuki

    2015-02-01

    Pure rotational transitions of the simplest Criegee intermediate, CH2OO, were observed for several excited vibrational levels by Fourier-transform microwave spectroscopy combined with a double-resonance technique, and precise rotational constants of vibrationally excited CH2OO were determined. Comparing the experimentally determined vibration-rotation constants with those derived from a high-level ab initio potential energy surface, vibrational assignments were made for the observed levels. The observed intensities of the 101-000 rotational lines suggested that the COO bending mode is significantly excited.

  4. Note: Excited State Studies of Ozone using State-Specific Multireference Coupled Cluster Methods

    SciTech Connect

    Bhaskaran-Nair, Kiran; Kowalski, Karol

    2012-12-07

    Vertical excitation energies obtained with state-specific multi-reference coupled cluster (MRCC) methods are reported for the ozone molecule. Using state-specific MRCC non-iterative methods with singles, doubles, and non-iterative triples (MRCCSD(T)) we obtain 4.40 eV for the challenging doubly excited 21A1 state when using a reliable model space. This estimate is in good agreement with experiment (4.5 eV). We also compare our MRCC results with the excitation energies obtained with high-order equation-of-motion coupled cluster methods

  5. Excitation energy transfer in natural photosynthetic complexes and chlorophyll trefoils: hole-burning and single complex/trefoil spectroscopic studies

    SciTech Connect

    Ryszard Jankowiak, Kansas State University, Department of Chemistry, CBC Bldg., Manhattan KS, 66505; Phone: 532-6785

    2012-09-12

    In this project we studied both natural photosynthetic antenna complexes and various artificial systems (e.g. chlorophyll (Chl) trefoils) using high resolution hole-burning (HB) spectroscopy and excitonic calculations. Results obtained provided more insight into the electronic (excitonic) structure, inhomogeneity, electron-phonon coupling strength, vibrational frequencies, and excitation energy (or electron) transfer (EET) processes in several antennas and reaction centers. For example, our recent work provided important constraints and parameters for more advanced excitonic calculations of CP43, CP47, and PSII core complexes. Improved theoretical description of HB spectra for various model systems offers new insight into the excitonic structure and composition of low-energy absorption traps in very several antenna protein complexes and reaction centers. We anticipate that better understanding of HB spectra obtained for various photosynthetic complexes and their simultaneous fits with other optical spectra (i.e. absorption, emission, and circular dichroism spectra) provides more insight into the underlying electronic structures of these important biological systems. Our recent progress provides a necessary framework for probing the electronic structure of these systems via Hole Burning Spectroscopy. For example, we have shown that the theoretical description of non-resonant holes is more restrictive (in terms of possible site energies) than those of absorption and emission spectra. We have demonstrated that simultaneous description of linear optical spectra along with HB spectra provides more realistic site energies. We have also developed new algorithms to describe both nonresonant and resonant hole-burn spectra using more advanced Redfield theory. Simultaneous description of various optical spectra for complex biological system, e.g. artificial antenna systems, FMO protein complexes, water soluble protein complexes, and various mutants of reaction centers

  6. Infrared, Raman, and ultraviolet absorption spectra and theoretical calculations and structure of 2,6-difluoropyridine in its ground and excited electronic states.

    PubMed

    Sheu, Hong-Li; Kim, Sunghwan; Laane, Jaan

    2013-12-19

    The infrared and Raman spectra of 2,6-difluoropyridine (26DFPy) along with ab initio and DFT computations have been used to assign the vibrations of the molecule in its S0 electronic ground state and to calculate its structure. The ultraviolet absorption spectrum showed the electronic transition to the S1(π,π*) state to be at 37,820.2 cm(-1). With the aid of ab initio computations the vibrational frequencies for this excited state were also determined. TD-B3LYP and CASSCF computations for the excited states were carried out to calculate the structures for the S1(π,π*) and S2(n,π*) excited states. The CASSCF results predict that the S1(π,π*) state is planar and that the S2(n,π*) state has a barrier to planarity of 256 cm(-1). The TD-B3LYP computations predict a barrier of 124 cm(-1) for the S1(π,π*) state, but the experimental results support the planar structure. Hypothetical models for the ring-puckering potential energy function were calculated for both electronic excited states to show the predicted quantum states. The changes in the vibrational frequencies in the two excited states reflect the weaker π bonding within the pyridine ring.

  7. Sound Transmission through Cylindrical Shell Structures Excited by Boundary Layer Pressure Fluctuations

    NASA Technical Reports Server (NTRS)

    Tang, Yvette Y.; Silcox, Richard J.; Robinson, Jay H.

    1996-01-01

    This paper examines sound transmission into two concentric cylindrical sandwich shells subject to turbulent flow on the exterior surface of the outer shell. The interior of the shells is filled with fluid medium and there is an airgap between the shells in the annular space. The description of the pressure field is based on the cross-spectral density formulation of Corcos, Maestrello, and Efimtsov models of the turbulent boundary layer. The classical thin shell theory and the first-order shear deformation theory are applied for the inner and outer shells, respectively. Modal expansion and the Galerkin approach are used to obtain closed-form solutions for the shell displacements and the radiation and transmission pressures in the cavities including both the annular space and the interior. The average spectral density of the structural responses and the transmitted interior pressures are expressed explicitly in terms of the summation of the cross-spectral density of generalized force induced by the boundary layer turbulence. The effects of acoustic and hydrodynamic coincidences on the spectral density are observed. Numerical examples are presented to illustrate the method for both subsonic and supersonic flows.

  8. Sub-structures formed in the excited state are responsible for tryptophan residues fluorescence in β-lactoglobulin.

    PubMed

    Albani, Jihad-Rene

    2011-07-01

    Origin of tryptophan residues fluorescence in β-lactoglobulin is analyzed. Fluorescence lifetimes and spectra of β-lactoglobulin solution are measured at pH going from 2 to 12 and in 6 M guanidine. Tryptophan residues emit with three lifetimes at all conditions. Two lifetimes (0.4-0.5 ns and 2-4 ns) are in the same range of those measured for tryptophan free in solution. Lifetimes in the denatured states are lower than those measured in the native state. Pre-exponential values are modified with the protein structure. Data are identical to those already obtained for other proteins. Fluorescence lifetimes characterize internal states of the tryptophan residues (Tryptophan sub-structures) independently of the tryptophan environments, the third lifetime results from the interaction that is occurring between the Trp residues and its environment. Pre-exponential values characterize substructures populations. In conclusion, tryptophan mission occurs from substates generated in the excited state. This is in good agreement with the theory we described in recent works.

  9. Sexual excitement.

    PubMed

    Stoller, R J

    1976-08-01

    Sexual excitement depends on a scenario the person to be aroused has been writing since childhood. The story is an adventure, an autobiography disguised as fiction, in which the hero/heroine hides crucial intrapsychic conflicts, mysteries, screen memories of actual traumatic events and the resolution of these elements into a happy ending, best celebrated by orgasm. The function of the fantasy is to take these painful experiences and convert them to pleasure-triumph. In order to sharpen excitement-the vibration between the fear of original traumas repeating and the hope of a pleasurable conclusion this time-one introduces into the story elements of risk (approximations of the trauma) meant to prevent boredom and safety factors (sub-limnal signals to the storyteller that the risk are not truly dangerous). Sexual fantasy can be studied by means of a person's daydreams (including those chosen in magazines, books, plays, television, movies, and outright pornography), masturbatory behavior, object choice, foreplay, techniques of intercourse, or postcoital behavior.

  10. Structural configuration study for an acoustic wave sensor

    NASA Astrophysics Data System (ADS)

    Zhang, Biaobiao

    A continuous structure has several response characteristics that make it a candidate for a sensor used to locate an acoustic source. Primary goals in developing such a sensor structure are to ensure that the response is rich enough to provide information about the impinging acoustic wave and to detect the direction of travel without being too sensitive to background noise. As such, there are several factors that must be examined with regard to sensor configuration and measurement requirements. This dissertation describes a set of studies that examine various configuration requirements for such a sensor. Some of the parameters of interest include the size, or aperture of the structure, boundary conditions, material properties, and thickness. The response of the structure to transient sinusoidal wave excitations will be examined analytically. The time-domain response of an Euler-Bernoulli beam excited by a traveling sinusoidal excitation is obtained based on modal superposition and verified by using a finite element method. Then, an approach using simple basis functions will be applied to achieve the goal of more efficient response and force identification. The moving force is identified in the time domain by extending previous inverse approaches. The Tikhonov regularization technique provides bounds to the ill-conditioned results in the identification problem. Both simulated displacement and velocity are considered for use in the inverse. To evaluate the method and examine various configurations, simulations with different numbers of sinusoidal half-cycles exciting the sensor structure are studied. Various levels of random noise are also added to the simulated displacements and velocities responses in order to study the effect of noise in moving wave load identification. Such a new approach in acoustic sensing has applications in the areas of security and disaster recovery.

  11. The phototoxicity of polycyclic aromatic hydrocarbons: a theoretical study of excited states and correlation to experiment.

    PubMed

    Betowski, Leon D; Enlow, Mark; Riddick, Lee

    2002-06-01

    Investigators using models to determine the phototoxic effects of sunlight on polycyclic aromatic hydrocarbons (PAHs) have invoked the excited states of the molecule as important in elucidating the mechanism of these reactions. Energies of actual excited states were calculated for ten PAHs by several ab initio methods. The main method used for these calculations was the Configuration Interaction approach, modeling excited states as combinations of single substitutions out of the Hartree-Fock ground state. These calculations correlate well with both experimentally measured singlet and triplet state energies and also previous HOMO-LUMO gap energies that approximate the singlet state energies. The excited state calculations then correlate well with general models of photo-induced toxicity based for the PAHs.

  12. Application of Three-Photon Excitation FCS to the Study of Protein Oligomerization

    PubMed Central

    2015-01-01

    Three-photon excitation fluorescence correlation spectroscopy was used to detect oligomerization equilibria of rat liver phosphofructokinase. The fluorescence intensity produced by the three-photon excitation of tryptophan was collected using the DIVER microscope. In this home-built upright microscope, a large area photomultiplier, placed directly below the sample, is used as the detector. The lack of optical elements in the microscope detection path results in a significantly improved detection efficiency in the UV region down to about 300 nm, which encompasses the fluorescence emission from tryptophan. The three-photon excitation autocorrelation decays obtained for phosphofructokinase in the presence of F6P showed the presence of large oligomers. Substitution of F6P with ATP in the buffer medium results in dissociation of the large oligomers, which is reported by the decreased autocorrelation amplitude. The three-photon excitation process was verified from the slope of the log–log plot of intensity against laser power. PMID:25438088

  13. Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex.

    PubMed

    Ben Amor, Nadia; Soupart, Adrien; Heitz, Marie-Catherine

    2017-02-01

    The singlet valence excited states of an iron-porphyrin-pyrazine-carbonyl complex are investigated up to the Soret band (about 3 eV) using multi-state complete active space with perturbation at the second order (MS-CASPT2). This complex is a model for the active site of carboxy-hemoglobin/myoglobin. The spectrum of the excited states is rather dense, comprising states of different nature: d→π* transitions, d→d states, π→π* excitations of the porphyrin, and doubly excited states involving simultaneous intra-porphyrin π→π* and d→d transitions. Specific features of the MS-CASPT2 method are investigated. The effect of varying the number of roots in the state average calculation is quantified as well as the consequence of targeted modifications of the active space. The effect of inclusion of standard ionization potential-electron affinity (IPEA) shift in the perturbation treatment is also investigated.

  14. Experimental study of jittering chimeras in a ring of excitable units

    NASA Astrophysics Data System (ADS)

    Klinshov, Vladimir; Shchapin, Dmitry; Lücken, Leonhard; Yanchuk, Serhiy; Nekorkin, Vladimir

    2016-06-01

    A new type of chimera-like regime is reported that we call "jittering chimera". The regime is observed in a ring of excitable units in which the excitation is invoked by an oscillator included into the ring. The jittering chimera is characterized by the presence of two domains, one with regular spiking and the other with irregular. A method to set and control desired chimera states in a physically implemented electronic circuit is developed.

  15. Study of excitation transfer in laser dye mixtures by direct measurement of fluorescence lifetime

    NASA Technical Reports Server (NTRS)

    Lin, C.; Dienes, A.

    1973-01-01

    By directly measuring the donor fluorescence lifetime as a function of acceptor concentration in the laser dye mixture Rhodamine 6G-Cresyl violet, we found that the Stern-Volmer relation is obeyed, from which the rate of excitation transfer is determined. The experimental results indicate that the dominant mechanism responsible for the efficient excitation transfer is that of resonance transfer due to long range dipole-dipole interaction.

  16. Intramolecular Dynamics: A Study of Molecules at High Levels of Vibrational Excitation.

    DTIC Science & Technology

    1988-05-27

    molecular modes , which occurs in molecules that are excited above the dissociation threshold,.- however, causes the course and rate of laser-induced...8217 mode -selective’ or ’bond-specific’ photochemistry, despite the high selectivity _ of infrared excitation. Whereas the equilibration of energy for...atoms. Most of these molecules have more than one Raman active mode and thus allow direct observation of the intramolecular U distribution of

  17. Coherent Optical Control of Electronic Excitations in Wide-Band-Gap Semiconductor Structures

    DTIC Science & Technology

    2015-05-01

    ABSTRACT The main objective of this research is to study coherent quantum effects, such as Rabi oscillations in optical spectra of wide- band-gap...materials, and to determine the feasibility of fast optical control of quantum states in gallium nitride and zinc oxide heterostructures. Because of...necessary work toward coherent optical control of quantum states at higher temperatures, with ultimately room-temperature coherent control. We also

  18. Study of RF-excited Diethylene Glycol Dimethyl Ether Plasmas by Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Algatti, M. A.; Mota, R. P.; Moreira Júnior, P. W. P.; Honda, R. Y.; Kayama, M. E.; Kostov, K. G.

    2012-12-01

    This paper deals with the study of the fragmentation process of diethylene glycol dimethyl ether (CH3O(CH2CH2O)2CH3) (diglyme here in) molecule in low pressure RF excited plasma discharges. The study was carried out using mass spectrometry. The results showed that for a fixed pressure, the increase of the RF power coupled to the plasma chamber from 1 to 35 W produced a plasma environment much more reactive which increases the population of the ionized species like CH2+ (15 amu), C2H4+ (28 amu), CH3O+ (31 amu), C2H4O+ (44 amu), CH3OCH2CH2+ (59 amu) and CH3OCH2CH2O+ (75 amu). This fact may be attributed to the increase of the electronic temperature that makes predominant the occurrence of inelastic processes that promotes molecular fragmentation. For a fixed value of RF power the increase of pressure from 50 mTorr to 100 mTorr produces the decreasing of the above mentioned chemical species due the lower electronic mean free path. These results suggest that if one wants to keep the monomer's functionality within the plasma deposited films resulting from such kind of discharges one must operate in low power conditions.

  19. Dissociation of chloromethanes upon resonant σ{sup *} excitation studied by x-ray scattering

    SciTech Connect

    Bohinc, R.; Bučar, K.; Kavčič, M.; Žitnik, M.; Journel, L.; Guillemin, R.; Marchenko, T.; Simon, M.; Cao, W.

    2013-10-07

    The dissociation process following the Cl K-shell excitation to σ{sup *} resonances is studied by high resolution spectroscopy of resonant elastic and inelastic x-ray scattering on CH{sub 3}Cl, CH{sub 2}Cl{sub 2}, CHCl{sub 3}, and CCl{sub 4} molecules. Calculations employing the transition potential and Delta-Kohn-Sham DFT approach are in good agreement with the measured total fluorescence yield and show the presence of a second quasidegenerate group of states with σ{sup *} character above the lowest σ{sup *} unoccupied molecular orbital for molecules with more than one Cl atom. A bandwidth narrowing and a nonlinear dispersion behavior is extracted from the Kα spectral maps for both σ{sup *} resonances. The fitted data indicate that the widths of the Franck-Condon distributions for the first and second σ{sup *} resonances are comparable for all the molecules under study. In addition, an asymmetric broadening of the emission peaks is observed for resonant elastic x-ray scattering with zero detuning on both σ{sup *} resonances. This is attributed to the fast dissociation, transferring about 0.15 of the scattering probability into higher vibrational modes.

  20. Dynamical study of [Formula: see text] channel excitability under mechanical stress.

    PubMed

    Ma, Q X; Arneodo, A; Ding, G H; Argoul, F

    2017-04-01

    Alteration of [Formula: see text] channel functions (channelopathies) has been encountered in various hereditary muscle diseases. [Formula: see text] channel mutations lead to aberrant excitability in skeletal muscle myotonia and paralysis. In general, these mutations disable inactivation of the [Formula: see text] channel, producing either repetitive action potential firing (myotonia) or electrical dormancy (flaccid paralysis) in skeletal muscles. These "sick-excitable" cell conditions were shown to correlate with a mechanical stretch-driven left shift of the conductance factors of the two gating mechanisms of a fraction of [Formula: see text] channels, which make them firing at inappropriate hyperpolarised (left-shifted) voltages. Here we elaborate on a variant of the Hodgkin-Huxley model that includes a stretch elasticity energy component in the activation and inactivation gate kinetic rates. We show that this model reproduces fairly well sick-excitable cell behaviour and can be used to predict the parameter domains where aberrant excitability or paralysis may occur. By allowing us to separate the incidences of activation and inactivation gate impairments in [Formula: see text] channel excitability, this model could be a strong asset for diagnosing the origin of excitable cell disorders.

  1. Excitation of ultrasonic Lamb waves using a phased array system with two array probes: phantom and in vitro bone studies.

    PubMed

    Nguyen, Kim-Cuong T; Le, Lawrence H; Tran, Tho N H T; Sacchi, Mauricio D; Lou, Edmond H M

    2014-07-01

    Long bones are good waveguides to support the propagation of ultrasonic guided waves. The low-order guided waves have been consistently observed in quantitative ultrasound bone studies. Selective excitation of these low-order guided modes requires oblique incidence of the ultrasound beam using a transducer-wedge system. It is generally assumed that an angle of incidence, θi, generates a specific phase velocity of interest, co, via Snell's law, θi=sin(-1)(vw/co) where vw is the velocity of the coupling medium. In this study, we investigated the excitation of guided waves within a 6.3-mm thick brass plate and a 6.5-mm thick bovine bone plate using an ultrasound phased array system with two 0.75-mm-pitch array probes. Arranging five elements as a group, the first group of a 16-element probe was used as a transmitter and a 64-element probe was a receiver array. The beam was steered for six angles (0°, 20°, 30°, 40°, 50°, and 60°) with a 1.6-MHz source signal. An adjoint Radon transform algorithm mapped the time-offset matrix into the frequency-phase velocity dispersion panels. The imaged Lamb plate modes were identified by the theoretical dispersion curves. The results show that the 0° excitation generated many modes with no modal discrimination and the oblique beam excited a spectrum of phase velocities spread asymmetrically about co. The width of the excitation region decreased as the steering angle increased, rendering modal selectivity at large angles. The phenomena were well predicted by the excitation function of the source influence theory. The low-order modes were better imaged at steering angle ⩾30° for both plates. The study has also demonstrated the feasibility of using the two-probe phased array system for future in vivo study.

  2. Photophysics of N,N-Dimethyldihydrophenazine and Benzoannelated Analogues. Structurally Dependent Excited State Hierarchy,

    DTIC Science & Technology

    1980-02-26

    phenazine (DrOIAC), 9,14-dimethyl-9,14-dihydrophenanthro[4,5-J] phenazine -(D!IPP) L.A- and 6,13-dimethyl-6,13-dihydrobibenzo[b,i] phenazine (DMBI) hie been...electrochemical oxidation,3 photochemical oxidation,4 and photoionization5 of 5,10-dlmethyl-5,10-dihydro- phenazine (DMP)’ have been studied. Our initial interest...dihydrodibenzo[a,c] phenazine (DMAC) 9,14-dlmethyl-9,14-dihydrophenanthro[4,5-abcphenazine (DMPP) and 6,13-di- methyl-6,13-dihydrodibenzo[b,ilphenazine

  3. Structural study of ammonium metatungstate

    SciTech Connect

    Christian, Joel B. Whittingham, M. Stanley

    2008-08-15

    Several techniques have been used to study the structure of the Keggin-type polyoxometalate salt ammonium metatungstate (AMT)-(NH{sub 4}){sub 6}[H{sub 2}W{sub 12}O{sub 40}]*nH{sub 2}O, a potential fuel cell catalyst. The dehydrated salt is comprised of a mixture of crystallites of different unit cells in a centered eutactic cubic configuration, with an average unit cell of a{approx_equal}12.295. Varied orientations of the Keggin ions in the cubic arrangement create the differences, and orientational variation within each unit cell size represents an energy well. Progressive hydration of each crystallite leads to expansion of the lattice, with the degree of expansion depending on the locations of the water added in relation to the Keggin ion, which is influenced by cation location and hydrogen bonding. The structural hypothesis is supported by electron diffraction of single and multicrystal samples, by powder density measurements, X-ray powder diffraction studies, synchrotron powder X-ray diffraction, and a priori structural modeling studies. Based on the structure, projected active site densities are compared with nanostructured platinum catalysts for fuel cell application. - Graphical abstract: The structure of ammonium metatungstate powders are highly dependent on hydration and POM molecule rotation, with cation and hydrogen bonding forces directing a mixture of structures that have been studied with bulk and single-crystal methods. The illustration shows Monte Carlo simulated anion structural disorder for the fully dehydrated form of the title compound.

  4. The IMOMO and IMONM methods for excited states. A study of the adiabatic S 0 → T 1,2 excitation energies of cyclic alkenes and enones

    NASA Astrophysics Data System (ADS)

    Froese, Robert D. J.; Morokuma, Keiji

    1996-12-01

    The recently proposed integrated MO + MO (IMOMO) and MO + MM (IMOMM) methods have been applied to excited states of large molecules, i.e., the adiabatic triplet excitation energies of cyclic alkenes and enones. The IMOMO methods with G2MS as High level and HF or MP2 as Low level agree well with pure MO benchmarks and experiments. The substituent shifts have been discussed in the IMOMO analysis. The geometries of a testosterone derivative with more than 50 atoms were optimized for the lower triplet excited states with the IMOMM(HF:MM3) method and their energies were calculated using IMOMO and IMOMM methods.

  5. Fine structure of the dipole excitations of the even-even 160Gd nucleus in the spectroscopic region

    NASA Astrophysics Data System (ADS)

    Ertuğral, Filiz; Guliyev, Ekber; Kuliev, Ali; Yildirim, Zemine

    2009-12-01

    In this study, the result of calculations using rotational, translational and Galilean invariant quasiparticle random-phase approximation is presented for the low-lying dipole excitations in the even-even 160Gd nucleus. Calculations are carried out for both ΔK=1 and ΔK=0 branches. The analysis shows that the main part of spin-1 states, observed at energy 2.4-4 MeV in 160Gd, have M1 character and are interpreted as main fragments of the scissors mode. The calculations indicate the presence of a few prominent negativeparity dipole ΔK=1 states in the investigated energy region, in agreement with experiment.

  6. Meta-analysis of genome-wide association studies identifies common variants in CTNNA2 associated with excitement-seeking

    PubMed Central

    Terracciano, A; Esko, T; Sutin, A R; de Moor, M H M; Meirelles, O; Zhu, G; Tanaka, T; Giegling, I; Nutile, T; Realo, A; Allik, J; Hansell, N K; Wright, M J; Montgomery, G W; Willemsen, G; Hottenga, J-J; Friedl, M; Ruggiero, D; Sorice, R; Sanna, S; Cannas, A; Räikkönen, K; Widen, E; Palotie, A; Eriksson, J G; Cucca, F; Krueger, R F; Lahti, J; Luciano, M; Smoller, J W; van Duijn, C M; Abecasis, G R; Boomsma, D I; Ciullo, M; Costa, P T; Ferrucci, L; Martin, N G; Metspalu, A; Rujescu, D; Schlessinger, D; Uda, M

    2011-01-01

    The tendency to seek stimulating activities and intense sensations define excitement-seeking, a personality trait akin to some aspects of sensation-seeking. This trait is a central feature of extraversion and is a component of the multifaceted impulsivity construct. Those who score high on measures of excitement-seeking are more likely to smoke, use other drugs, gamble, drive recklessly, have unsafe/unprotected sex and engage in other risky behaviors of clinical and social relevance. To identify common genetic variants associated with the Excitement-Seeking scale of the Revised NEO Personality Inventory, we performed genome-wide association studies in six samples of European ancestry (N=7860), and combined the results in a meta-analysis. We identified a genome-wide significant association between the Excitement-Seeking scale and rs7600563 (P=2 × 10−8). This single-nucleotide polymorphism maps within the catenin cadherin-associated protein, alpha 2 (CTNNA2) gene, which encodes for a brain-expressed α-catenin critical for synaptic contact. The effect of rs7600563 was in the same direction in all six samples, but did not replicate in additional samples (N=5105). The results provide insight into the genetics of excitement-seeking and risk-taking, and are relevant to hyperactivity, substance use, antisocial and bipolar disorders. PMID:22833195

  7. Exciter switch

    NASA Technical Reports Server (NTRS)

    Mcpeak, W. L.

    1975-01-01

    A new exciter switch assembly has been installed at the three DSN 64-m deep space stations. This assembly provides for switching Block III and Block IV exciters to either the high-power or 20-kW transmitters in either dual-carrier or single-carrier mode. In the dual-carrier mode, it provides for balancing the two drive signals from a single control panel located in the transmitter local control and remote control consoles. In addition to the improved switching capabilities, extensive monitoring of both the exciter switch assembly and Transmitter Subsystem is provided by the exciter switch monitor and display assemblies.

  8. Continuum limit of discrete neuronal structures: is cortical tissue an "excitable" medium?

    PubMed

    Hemmen, J L van

    2004-12-01

    As a simple model of cortical tissue, we study a locally connected network of spiking neurons in the continuum limit of space and time. This is to be contrasted with the usual numerical simulations that discretize both of them. Refractoriness, noise, axonal delays, and the time course of excitatory and inhibitory postsynaptic potentials have been taken into account explicitly. We pose, and answer, the question of whether the continuum limit presents a full description of scenarios found numerically (the answer is no, not quite). In other words, can the numerics be reduced to a continuum description of a well-known type? As a corollary, we derive some classical results such as those of Wilson and Cowan (1973), thus indicating under what conditions they are valid. Furthermore, we show that spatially discrete objects may be fragile due to noise arising from the stochasticity of the individual neurons, whereas they are not once the continuum limit has been taken. This, then, resolves the above question. Finally, we indicate how one can directly incorporate orientation preference of the neurons.

  9. Influence of surface properties on the structure of granular silver films and excitation of localized plasmons

    NASA Astrophysics Data System (ADS)

    Shcherbinin, D. P.; Konshina, E. A.; Polischuk, V. A.

    2016-04-01

    Granular silver films deposited on a thin insulating film of amorphous hydrogenated carbon ( a-C:H) and transparent conducting electrode (polycrystalline indium tin oxide (ITO) layer) have been investigated by spectroscopy and microscopy methods. The extinction spectra of silver films on the surface of these materials are found to be significantly different. An annealing of silver films causes a blue shift of the peak of plasmon resonance band in the spectrum of silver nanoparticles: by 16 nm on the a-C:H surface and by 94 nm on the ITO surface. Silver films on the surface of a-C:H films are characterized by a narrower band in the extinction spectrum, which is peaked at 446 nm. The changes observed in the optical density of Ag films are related to the change in size and area of nanoparticles. The results of spectral studies of Ag films are in agreement with the data on the nanostructure obtained by scanning electron microscopy and statistical image processing. The spectra of granular silver films are shown to correlate well with the nanoparticle distribution function over the film area.

  10. Electron-impact excitation of Ni II. Collision strengths and effective collision strengths for low-lying fine-structure forbidden transitions

    NASA Astrophysics Data System (ADS)

    Cassidy, C. M.; Ramsbottom, C. A.; Scott, M. P.; Burke, P. G.

    2010-04-01

    Context. Considerable demand exists for electron excitation data for ion{Ni}{ii}, since lines from this abundant ion are observed in a wide variety of laboratory and astrophysical spectra. The accurate theoretical determination of these data can present a significant challenge however, due to complications arising from the presence of an open 3d-shell in the description of the target ion. Aims: In this work we present collision strengths and Maxwellian averaged effective collision strengths for the electron-impact excitation of ion{Ni}{ii}. Attention is concentrated on the 153 forbidden fine-structure transitions between the energetically lowest 18 levels of ion{Ni}{ii}. Effective collision strengths have been evaluated at 27 individual electron temperatures ranging from 30-100 000 K. To our knowledge this is the most extensive theoretical collisional study carried out on this ion to date. Methods: The parallel R-matrix package RMATRX II has recently been extended to allow for the inclusion of relativistic effects. This suite of codes has been utilised in the present work in conjunction with PSTGF to evaluate collision strengths and effective collision strengths for all of the low-lying forbidden fine-structure transitions. The following basis configurations were included in the target model - 3d9, 3d84s, 3d84p, 3d74s2 and 3d74s4p - giving rise to a sophisticated 295 jj-level, 1930 coupled channel scattering problem. Results: Comprehensive comparisons are made between the present collisional data and those obtained from earlier theoretical evaluations. While the effective collision strengths agree well for some transitions, significant discrepancies exist for others. Table 2 is only available in electronic form at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsweb.u-strasbg.fr/cgi-bin/qcat?J/A+A/513/A55

  11. Study of p-mode excitation and damping rate variations from IRIS++ observations

    NASA Astrophysics Data System (ADS)

    Salabert, D.; Jiménez-Reyes, S. J.; Tomczyk, S.

    2003-09-01

    11 years of low degree helioseismic data collected by the IRIS++ network (International Research of the Interior of the Sun) have been analyzed. The epoch covered (mid-1989 to end-1999) spans the maximum and the falling phase of solar cycle 22 and the rising phase of the current solar cycle 23. Annual timeseries with an overlap of 6 months are used to study the variations with solar activity of the p-mode frequencies nu n,l, heights Hn,l, and linewidths Gamma n,l, taking into account the effects of the window function. These are used to infer variations in the velocity power and the energy supply rate dot En,l which relate to changes in the excitation and the damping of the modes. We find global changes over the range 2600 <= nu <= 3600 mu Hz of about -26%, 11%, -11% for the heights, the linewidths, and the velocity power respectively, and a constant energy supply to the modes.

  12. A Study on the Excitation and Resonant Absorption of Coronal Loop Kink Oscillations

    NASA Astrophysics Data System (ADS)

    Yu, Dae Jung; Van Doorsselaere, Tom

    2016-11-01

    We study theoretically the issue of externally driven excitations of standing kink waves and their resonant absorption into torsionally polarized m = 1 waves in the coronal loops in pressureless plasmas. We use the ideal MHD equations, for which we develop an invariant imbedding method available in cylindrical geometry. We assume a sinusoidal density profile at the loop boundary where the density inside the loop is lower than the outside and vice versa. We present field distributions for these two cases and find that they have similar behaviors. We compare the results for the overdense loops, which describe the usual coronal loops, with the analytical solutions of Soler et al. obtained using the Frobenius method. Our results show some similarity for thin nonuniform layers but deviate a lot for thick nonuniform layers. For the first case, which describes the wave train propagation in funnels, we find that resonant absorption depends crucially on the thickness of the nonuniform boundary, loop length, and density contrast. The resonant absorption of the kink mode is dominant when the loop length is sufficiently larger compared with its radius (thin loop). The behavior of the far-field pattern of the scattered wave by the coronal loop is closely related to that of the resonant absorption. For the mode conversion phenomena in inhomogeneous plasmas, a certain universal behavior of the resonant absorption is found for the first time. We expect that the main feature may also apply to the overdense loops and discuss its relation to the damping rate.

  13. Preparation of actinide targets by molecular plating for Coulomb excitation studies at ATLAS.

    SciTech Connect

    Greene, J. P.

    1998-11-18

    Molecular plating is now routinely used to prepare sources and targets of actinide elements. Although the technique is simple and fairly reproducible, because of the radioactive nature of the target it is very useful to record various parameters in the preparation of such targets. At Argonne, {approximately}200 {micro}g/cm{sup 2} thick targets of Pu and Cm were required for Coulomb Excitation (COULEX) Studies with the Argonne-Notre Dame BGO gamma ray facility and later with the GAMMASPHERE. These targets were plated on 50 mg/cm{sup 2} Au backing and were covered with 150 {micro}g/cm{sup 2} Au foil. Targets of {sup 239}Pu, {sup 240}Pu, {sup 242}Pu, {sup 244}Pu and {sup 248}Cm were prepared by dissolving the material in isopropyl alcohol and electroplating the actinide ions by applying 600 volts. The amount of these materials on the target was determined by alpha particle counting and gamma ray counting. Details of the molecular plating and counting will be discussed.

  14. Electron excitation and autoionisation cross sections for elements of chemically peculiar stars: Study of bismuth

    NASA Astrophysics Data System (ADS)

    Predojević, B.; Pejčev, V.; Šević, D.; Marinković, B. P.

    2014-12-01

    Electron impact excitation from the ground state of bismuth atoms has been studied. A beam of electrons was scattered from a beam of atoms and the intensity of scattered electrons was measured for scattering angles up to 150° and incident electron energies of 40 and 60 eV. Obtained intensities were used for the calculation of relative differential cross sections (DCS). In addition, we recorded the energy loss-spectra at different incident electron energies and scattering angles. These spectra were analysed in order to identify the energy levels of bismuth atom below and above (autoionisation) the first ionization limit in electron spectroscopy. The presence of bismuth was confirmed in spectra of the chemically peculiar (CP) magnetic Ap 73 Dra and HR 465 and nonmagnetic Hg-Mn HR 7775 and χ Lupi stars. The obtained results for relative DCS and identified autoionised energy levels of bismuth were analysed and compared with previous experimental and theoretical data. The connection between our investigations of bismuth and astrophysical measurements are discussed.

  15. Hydrodynamic Characterization of Harmonically Excited Falling-Films: A Detailed Experimental and Computational Study

    NASA Astrophysics Data System (ADS)

    Charogiannis, Alexandros; Denner, Fabian; van Wachem, Berend; Pradas, Marc; Kalliadasis, Serafim; Markides, Christos

    2016-11-01

    We investigate the hydrodynamic characteristics of harmonically excited liquid-films flowing down a 20circ; incline by simultaneous application of Particle Tracking Velocimetry and Planar Laser-Induced Fluorescence (PLIF) imaging, complemented by Direct Numerical Simulations. By simultaneously implementing the above two optical techniques, instantaneous and highly localised flow-rate data were also retrieved, based on which the effect of local film topology on the flow-field underneath the wavy interface is studied in detail. Our main result is that the instantaneous flow rate varies linearly with the instantaneous film-height, as confirmed by both experiments and simulations. Furthermore, both experimental and numerical flow-rate data are closely approximated by a simple analytical relationship, which is reported here for the first time, with only minor deviations. This relationship includes the wave speed c and mean flow-rate Q , both of which can be obtained by simple and inexpensive measurement techniques, thus allowing for spatiotemporally resolved flow-rate predictions to be made without requiring any knowledge of the full flow-field from below the wavy interface.

  16. Observation of interactive behavior increases corticospinal excitability in humans: A transcranial magnetic stimulation study.

    PubMed

    Aihara, Tsuyoshi; Yamamoto, Shinji; Mori, Hirotaka; Kushiro, Keisuke; Uehara, Shintaro

    2015-11-01

    In humans, observation of others' behaviors increases corticospinal excitability (CSE), which is interpreted in the contexts of motor resonance and the "mirror neuron system" (MNS). It has been suggested that observation of another individual's behavior manifests an embodied simulation of his/her mental state through the MNS. Thus, the MNS may involve understanding others' intentions of behaviors, thoughts, and emotions (i.e., social cognition), and may therefore exhibit a greater response when observing human-interactive behaviors that require a more varied and complex understanding of others. In the present study, transcranial magnetic stimulation was applied to the primary motor cortex of participants observing human-interactive behaviors between two individuals (c.f. one person reaching toward an object in another person's hand) and non-interactive individual behavior (c.f. one person reaching toward an object on a dish). We carefully controlled the kinematics of behaviors in these two conditions to exclude potential effects of MNS activity changes associated with kinematic differences between visual stimuli. Notably, motor evoked potentials, that reflect CSE, from the first dorsal interosseous muscle exhibited greater amplitude when the participants observed interactive behaviors than when they observed non-interactive behavior. These results provide neurophysiological evidence that the MNS is activated to a greater degree during observation of human-interactive behaviors that contain additional information about the individuals' mental states, supporting the view that the MNS plays a critical role in social cognition in humans.

  17. Propagation of Electrical Excitation in a Ring of Cardiac Cells: A Computer Simulation Study

    NASA Technical Reports Server (NTRS)

    Kogan, B. Y.; Karplus, W. J.; Karpoukhin, M. G.; Roizen, I. M.; Chudin, E.; Qu, Z.

    1996-01-01

    The propagation of electrical excitation in a ring of cells described by the Noble, Beeler-Reuter (BR), Luo-Rudy I (LR I), and third-order simplified (TOS) mathematical models is studied using computer simulation. For each of the models it is shown that after transition from steady-state circulation to quasi-periodicity achieved by shortening the ring length (RL), the action potential duration (APD) restitution curve becomes a double-valued function and is located below the original ( that of an isolated cell) APD restitution curve. The distributions of APD and diastolic interval (DI) along a ring for the entire range of RL corresponding to quasi-periodic oscillations remain periodic with the period slightly different from two RLs. The 'S' shape of the original APD restitution curve determines the appearance of the second steady-state circulation region for short RLs. For all the models and the wide variety of their original APD restitution curves, no transition from quasi-periodicity to chaos was observed.

  18. Study of the dissociation of nitrous oxide following resonant excitation of the nitrogen and oxygen K-shells

    SciTech Connect

    Ceolin, D.; Travnikova, O.; Bao, Z.; Piancastelli, M. N.; Tanaka, T.; Hoshino, M.; Kato, H.; Tanaka, H.; Harries, J. R.; Tamenori, Y.; Pruemper, C.; Lischke, T.; Liu, X.-J.; Ueda, K.

    2008-01-14

    A photochemistry study on nitrous oxide making use of site-selective excitation of terminal nitrogen, central nitrogen, and oxygen 1s{yields}3{pi} excitations is presented. The resonant Auger decay which takes place following excitation can lead to dissociation of the N{sub 2}O{sup +} ion. To elucidate the nuclear dynamics, energy-resolved Auger electrons were detected in coincidence with the ionic dissociation products, and a strong dependence of the fragmentation pathways on the core-hole site was observed in the binding energy region of the first satellite states. A description based on the molecular orbitals as well as the correlation between the thermodynamical thresholds of ion formation and the first electronic states of N{sub 2}O{sup +} has been used to qualitatively explain the observed fragmentation patterns.

  19. Numerical study of the quasinormal mode excitation of Kerr black holes

    SciTech Connect

    Dorband, Ernst Nils; Diener, Peter; Tiglio, Manuel; Berti, Emanuele; Schnetter, Erik

    2006-10-15

    We present numerical results from three-dimensional evolutions of scalar perturbations of Kerr black holes. Our simulations make use of a high-order accurate multiblock code which naturally allows for adapted grids and smooth inner (excision) and outer boundaries. We focus on the quasinormal ringing phase, presenting a systematic method for extraction of the quasinormal mode frequencies and amplitudes and comparing our results against perturbation theory. The detection of a single mode in a ringdown waveform allows for a measurement of the mass and spin of a black hole; a multimode detection would allow a test of the Kerr nature of the source. Since the possibility of a multimode detection depends on the relative mode amplitude, we study this topic in some detail. The amplitude of each mode depends exponentially on the starting time of the quasinormal regime, which is not defined unambiguously. We show that this time-shift problem can be circumvented by looking at appropriately chosen relative mode amplitudes. From our simulations we extract the quasinormal frequencies and the relative and absolute amplitudes of corotating and counterrotating modes (including overtones in the corotating case). We study the dependence of these amplitudes on the shape of the initial perturbation, the angular dependence of the mode, and the black hole spin, comparing against results from perturbation theory in the so-called asymptotic approximation. We also compare the quasinormal frequencies from our numerical simulations with predictions from perturbation theory, finding excellent agreement. For rapidly rotating black holes (of spin j=0.98) we can extract the quasinormal frequencies of not only the fundamental mode, but also of the first two overtones. Finally we study under what conditions the relative amplitude between given pairs of modes gets maximally excited and present a quantitative analysis of rotational mode-mode coupling. The main conclusions and techniques of our

  20. Time-resolved and steady-state fluorescence studies of excited-state proton-transfer reactions of proflavine

    NASA Astrophysics Data System (ADS)

    De Silvestri, S.; Laporta, P.

    1984-01-01

    Time-resolved and steady-state fluorescence studies of proflavine in aqueous solution are presented. The observation of a monoexponential fluorescence decay with a time constant decreasing with increasing pH and the presence of an anomalous red-shift in the fluorescence spectrum as a function of pH indicate the existence of a complex proton-transfer mechanism in the excited state. A reaction scheme is proposed and the corresponding proton-transfer rates are evaluated. An excited-state pK value of 12.85 is obtained for the equilibrium between the cationic form of proflavine and the same form dissociated at an amino group.

  1. Solvent effects on the excited-state processes of protochlorophyllide: a femtosecond time-resolved absorption study.

    PubMed

    Dietzek, B; Kiefer, W; Hermann, G; Popp, J; Schmitt, M

    2006-03-09

    The excited-state dynamics of protochlorophyllide a, a porphyrin-like compound and, as substrate of the NADPH/protochlorophyllide oxidoreductase, a precursor of chlorophyll biosynthesis, is studied by femtosecond absorption spectroscopy in a variety of solvents, which were chosen to mimic different environmental conditions in the oxidoreductase complex. In the polar solvents methanol and acetonitrile, the excited-state dynamics differs significantly from that in the nonpolar solvent cyclohexane. In methanol and acetonitrile, the relaxation dynamics is multiexponential with three distinguishable time scales of 4.0-4.5 ps for vibrational relaxation and vibrational energy redistribution of the initially excited S1 state, 22-27 ps for the formation of an intermediate state, most likely with a charge transfer character, and 200 ps for the decay of this intermediate state back to the ground state. In the nonpolar solvent cyclohexane, only the 4.5 ps relaxational process can be observed, whereas the intermediate intramolecular charge transfer state is not populated any longer. In addition to polarity, solvent viscosity also affects the excited-state processes. Upon increasing the viscosity by adding up to 60% glycerol to a methanolic solution, a deceleration of the 4 and 22 ps decay rates from the values in pure methanol is found. Apparently not only vibrational cooling of the S1 excited state is slowed in the more viscous surrounding, but the formation rate of the intramolecular charge transfer state is also reduced, suggesting that nuclear motions along a reaction coordinate are involved in the charge transfer. The results of the present study further specify the model of the excited-state dynamics in protochlorophyllide a as recently suggested (Chem. Phys. Lett. 2004, 397, 110).

  2. Spin-orbit-driven magnetic structure and excitation in the 5d pyrochlore Cd2Os2O7

    DOE PAGES

    Calder, Stuart A; Vale, James G.; Bogdanov, Nikolay; ...

    2016-06-07

    Here, much consideration has been given to the role of spin-orbit coupling (SOC) in 5d oxides, particularly on the formation of novel electronic states and manifested metal-insulator transitions (MITs). SOC plays a dominant role in 5d5 iridates (Ir4+), undergoing MITs both concurrent (pyrochlores) and separated (perovskites) from the onset of magnetic order. However, the role of SOC for other 5d configurations is less clear. For example, 5d3 (Os5+) systems are expected to have an orbital singlet with reduced effective SOC. The pyrochlore Cd2Os2O7 nonetheless exhibits a MIT entwined with magnetic order phenomenologically similar to pyrochlore iridates. Here, we resolve themore » magnetic structure in Cd2Os2O7 with neutron diffraction and then via resonant inelastic X-ray scattering determine the salient electronic and magnetic energy scales controlling the MIT. In particular, SOC plays a subtle role in creating the electronic ground state but drives the magnetic order and emergence of a multiple spin-flip magnetic excitation.« less

  3. Spin-orbit-driven magnetic structure and excitation in the 5d pyrochlore Cd2Os2O7

    PubMed Central

    Calder, S.; Vale, J. G.; Bogdanov, N. A.; Liu, X.; Donnerer, C.; Upton, M. H.; Casa, D.; Said, A. H.; Lumsden, M. D.; Zhao, Z.; Yan, J. -Q.; Mandrus, D.; Nishimoto, S.; van den Brink, J.; Hill, J. P.; McMorrow, D. F.; Christianson, A. D.

    2016-01-01

    Much consideration has been given to the role of spin-orbit coupling (SOC) in 5d oxides, particularly on the formation of novel electronic states and manifested metal-insulator transitions (MITs). SOC plays a dominant role in 5d5 iridates (Ir4+), undergoing MITs both concurrent (pyrochlores) and separated (perovskites) from the onset of magnetic order. However, the role of SOC for other 5d configurations is less clear. For example, 5d3 (Os5+) systems are expected to have an orbital singlet with reduced effective SOC. The pyrochlore Cd2Os2O7 nonetheless exhibits a MIT entwined with magnetic order phenomenologically similar to pyrochlore iridates. Here, we resolve the magnetic structure in Cd2Os2O7 with neutron diffraction and then via resonant inelastic X-ray scattering determine the salient electronic and magnetic energy scales controlling the MIT. In particular, SOC plays a subtle role in creating the electronic ground state but drives the magnetic order and emergence of a multiple spin-flip magnetic excitation. PMID:27273216

  4. The Study of Dynamic Potentials of Highly Excited Vibrational States of DCP: From Case Analysis to Comparative Study with HCP.

    PubMed

    Wang, Aixing; Fang, Chao; Liu, Yibao

    2016-08-22

    The dynamic potentials of highly excited vibrational states of deuterated phosphaethyne (DCP) in the D-C and C-P stretching coordinates with anharmonicity and Fermi coupling are studied in this article and the results show that the D-C-P bending vibration mode has weak effects on D-C and C-P stretching modes under different Polyad numbers (P number). Furthermore, the dynamic potentials and the corresponding phase space trajectories of DCP are given, as an example, in the case of P = 30. In the end, a comparative study between deuterated phosphaethyne (DCP) and phosphaethyne (HCP) with dynamic potential is done, and it is elucidated that the uncoupled mode makes the original horizontal reversed symmetry breaking between the dynamic potential of HCP ( q 3 ) and DCP ( q 1 ), but has little effect on the vertical reversed symmetry, between the dynamic potential of HCP ( q 2 ) and DCP ( q 3 ).

  5. The Study of Dynamic Potentials of Highly Excited Vibrational States of DCP: From Case Analysis to Comparative Study with HCP

    PubMed Central

    Wang, Aixing; Fang, Chao; Liu, Yibao

    2016-01-01

    The dynamic potentials of highly excited vibrational states of deuterated phosphaethyne (DCP) in the D–C and C–P stretching coordinates with anharmonicity and Fermi coupling are studied in this article and the results show that the D-C-P bending vibration mode has weak effects on D–C and C–P stretching modes under different Polyad numbers (P number). Furthermore, the dynamic potentials and the corresponding phase space trajectories of DCP are given, as an example, in the case of P = 30. In the end, a comparative study between deuterated phosphaethyne (DCP) and phosphaethyne (HCP) with dynamic potential is done, and it is elucidated that the uncoupled mode makes the original horizontal reversed symmetry breaking between the dynamic potential of HCP (q3) and DCP (q1), but has little effect on the vertical reversed symmetry, between the dynamic potential of HCP (q2) and DCP (q3). PMID:27556452

  6. A Preliminary Transcranial Magnetic Stimulation Study of Cortical Inhibition and Excitability in High-Functioning Autism and Asperger Disorder

    ERIC Educational Resources Information Center

    Enticott, Peter G.; Rinehart, Nicole J.; Tonge, Bruce J.; Bradshaw, John L.; Fitzgerald, Paul B.

    2010-01-01

    Aim: Controversy surrounds the distinction between high-functioning autism (HFA) and Asperger disorder, but motor abnormalities are associated features of both conditions. This study examined motor cortical inhibition and excitability in HFA and Asperger disorder using transcranial magnetic stimulation (TMS). Method: Participants were diagnosed by…

  7. Studies on linear, nonlinear optical and excited state dynamics of silicon nanoparticles prepared by picosecond laser ablation

    SciTech Connect

    Hamad, Syed; Nageswara Rao, S. V. S.; Pathak, A. P.; Krishna Podagatlapalli, G.; Mounika, R.; Venugopal Rao, S. E-mail: soma-venu@uohyd.ac.in

    2015-12-15

    We report results from our studies on the fabrication and characterization of silicon (Si) nanoparticles (NPs) and nanostructures (NSs) achieved through the ablation of Si target in four different liquids using ∼2 picosecond (ps) pulses. The consequence of using different liquid media on the ablation of Si target was investigated by studying the surface morphology along with material composition of Si based NPs. The recorded mean sizes of these NPs were ∼9.5 nm, ∼37 nm, ∼45 nm and ∼42 nm obtained in acetone, water, dichloromethane (DCM) and chloroform, respectively. The generated NPs were characterized by selected area electron diffraction (SAED), high resolution transmission microscopy (HRTEM), Raman spectroscopic techniques and Photoluminescence (PL) studies. SAED, HRTEM and Raman spectroscopy data confirmed that the material composition was Si NPs in acetone, Si/SiO{sub 2} NPs in water, Si-C NPs in DCM and Si-C NPs in chloroform and all of them were confirmed to be polycrystalline in nature. Surface morphological information of the fabricated Si substrates was obtained using the field emission scanning electron microscopic (FESEM) technique. FESEM data revealed the formation of laser induced periodic surface structures (LIPSS) for the case of ablation in acetone and water while random NSs were observed for the case of ablation in DCM and chloroform. Femtosecond (fs) nonlinear optical properties and excited state dynamics of these colloidal Si NPs were investigated using the Z-scan and pump-probe techniques with ∼150 fs (100 MHz) and ∼70 fs (1 kHz) laser pulses, respectively. The fs pump-probe data obtained at 600 nm consisted of single and double exponential decays which were tentatively assigned to electron-electron collisional relaxation (<1 ps) and non-radiative transitions (>1 ps). Large third order optical nonlinearities (∼10{sup −14} e.s.u.) for these colloids have been estimated from Z-scan data at an excitation wavelength of 680 nm

  8. Electronic structure and optical properties of CdS{sub x}Se{sub 1−x} solid solution nanostructures from X-ray absorption near edge structure, X-ray excited optical luminescence, and density functional theory investigations

    SciTech Connect

    Murphy, M. W.; Yiu, Y. M. Sham, T. K.; Ward, M. J.; Liu, L.; Hu, Y.; Zapien, J. A.; Liu, Yingkai

    2014-11-21

    The electronic structure and optical properties of a series of iso-electronic and iso-structural CdS{sub x}Se{sub 1−x} solid solution nanostructures have been investigated using X-ray absorption near edge structure, extended X-ray absorption fine structure, and X-ray excited optical luminescence at various absorption edges of Cd, S, and Se. It is found that the system exhibits compositions, with variable local structure in-between that of CdS and CdSe accompanied by tunable optical band gap between that of CdS and CdSe. Theoretical calculation using density functional theory has been carried out to elucidate the observations. It is also found that luminescence induced by X-ray excitation shows new optical channels not observed previously with laser excitation. The implications of these observations are discussed.

  9. Excited-state dynamics of furan studied by sub-20-fs time-resolved photoelectron imaging using 159-nm pulses

    SciTech Connect

    Spesyvtsev, R.; Horio, T.; Suzuki, Y.-I.; Suzuki, T.

    2015-07-07

    The excited-state dynamics of furan were studied by time-resolved photoelectron imaging using a sub-20-fs deep UV (198 nm) and vacuum UV (159 nm) light source. The 198- and 159-nm pulses produce photoionization signals in both pump-probe and probe-pump pulse sequences. When the 198-nm pulse precedes the 159-nm pulse, it creates the {sup 1}A{sub 2}(3s) Rydberg and {sup 1}B{sub 2}(ππ{sup ∗}) valence states, and the former decays exponentially with a time constant of about 20 fs whereas the latter exhibits more complex wave-packet dynamics. When the 159-nm pulse precedes the 198-nm pulse, a wave packet is created on the {sup 1}A{sub 1}(ππ{sup ∗}) valence state, which rapidly disappears from the observation window owing to structural deformation. The 159-nm photoexcitation also creates the 3s and 3p{sub x,y} Rydberg states non-adiabatically.

  10. Ne+, Ne2+, Ar+, and Ar2+ fine-structure electron-impact excitation data for applications in ultra low temperature plasmas

    NASA Astrophysics Data System (ADS)

    LI, YE; Wang, Qianxia; Pearce, Jonathan; Pindzola, Michael; Loch, Stuart; Stancil, Phillip C.; Cumbee, Renata; Ballance, Connor

    2016-01-01

    Fine-structure electron-impact excitation of ions plays an important role in cooling most interstellar environments and is important for far infrared (IR) and submillimeter (submm) observations. New atomic structure and collisonal data are presented using both semi-relativistic and fully-relativistic R-matrix methods for Ne+, Ne2+, Ar+, and Ar2+. Some illustrative modeling resul