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Sample records for vibrational spectroscopy resonance

  1. Localized surface plasmon resonances in nanostructures to enhance nonlinear vibrational spectroscopies: towards an astonishing molecular sensitivity

    Directory of Open Access Journals (Sweden)

    Dan Lis

    2014-11-01

    Full Text Available Vibrational transitions contain some of the richest fingerprints of molecules and materials, providing considerable physicochemical information. Vibrational transitions can be characterized by different spectroscopies, and alternatively by several imaging techniques enabling to reach sub-microscopic spatial resolution. In a quest to always push forward the detection limit and to lower the number of needed vibrational oscillators to get a reliable signal or imaging contrast, surface plasmon resonances (SPR are extensively used to increase the local field close to the oscillators. Another approach is based on maximizing the collective response of the excited vibrational oscillators through molecular coherence. Both features are often naturally combined in vibrational nonlinear optical techniques. In this frame, this paper reviews the main achievements of the two most common vibrational nonlinear optical spectroscopies, namely surface-enhanced sum-frequency generation (SE-SFG and surface-enhanced coherent anti-Stokes Raman scattering (SE-CARS. They can be considered as the nonlinear counterpart and/or combination of the linear surface-enhanced infrared absorption (SEIRA and surface-enhanced Raman scattering (SERS techniques, respectively, which are themselves a branching of the conventional IR and spontaneous Raman spectroscopies. Compared to their linear equivalent, those nonlinear vibrational spectroscopies have proved to reach higher sensitivity down to the single molecule level, opening the way to astonishing perspectives for molecular analysis.

  2. Double resonant absorption measurement of acetylene symmetric vibrational states probed with cavity ring down spectroscopy

    CERN Document Server

    Karhu, J; Vainio, M; Metsälä, M; Hoekstra, S; Halonen, L

    2016-01-01

    A novel mid-infrared/near-infrared double resonant absorption setup for studying infrared-inactive vibrational states is presented. A strong vibrational transition in the mid-infrared region is excited using an idler beam from a singly resonant continuous-wave optical parametric oscillator, to populate an intermediate vibrational state. High output power of the optical parametric oscillator and the strength of the mid-infrared transition result in efficient population transfer to the intermediate state, which allows measuring secondary transitions from this state with a high signal-to-noise ratio. A secondary, near-infrared transition from the intermediate state is probed using cavity ring down spectroscopy, which provides high sensitivity in this wavelength region. Due to the narrow linewidths of the excitation sources, the rovibrational lines of the secondary transition are measured with sub-Doppler resolution. The setup is used to access a previously unreported symmetric vibrational state of acetylene, $\

  3. Nuclear resonance vibrational spectroscopy (NRVS) of rubredoxin and MoFe protein crystals

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Yisong [University of California, Department of Applied Science (United States); Brecht, Eric [Montana State University, Department of Chemistry and Biochemistry (United States); Aznavour, Kristen [University of Southern California, Department of Chemistry (United States); Nix, Jay C. [Lawrence Berkeley National Laboratory, Physical Biosciences Division (United States); Xiao, Yuming; Wang, Hongxin [University of California, Department of Applied Science (United States); George, Simon J. [Lawrence Berkeley National Laboratory, Physical Biosciences Division (United States); Bau, Robert [University of Southern California, Department of Chemistry (United States); Keable, Stephen; Peters, John W. [Montana State University, Department of Chemistry and Biochemistry (United States); Adams, Michael W. W. [University of Georgia, Department of Biochemistry and Molecular Biology (United States); Jenney, Francis E. Jr. [Georgia Campus, Philadelphia College of Osteopathic Medicine (United States); Sturhahn, Wolfgang; Alp, Ercan E.; Zhao, Jiyong [Argonne National Laboratory, Advanced Photon Source (United States); Yoda, Yoshitaka [JASRI (Japan); Cramer, Stephen P., E-mail: spcramer@lbl.gov [University of California, Department of Applied Science (United States)

    2013-12-15

    We have applied {sup 57}Fe nuclear resonance vibrational spectroscopy (NRVS) for the first time to study the dynamics of Fe centers in Iron-sulfur protein crystals, including oxidized wild type rubredoxin crystals from Pyrococcus furiosus, and the MoFe protein of nitrogenase from Azotobacter vinelandii. Thanks to the NRVS selection rule, selectively probed vibrational modes have been observed in both oriented rubredoxin and MoFe protein crystals. The NRVS work was complemented by extended X-ray absorption fine structure spectroscopy (EXAFS) measurements on oxidized wild type rubredoxin crystals from Pyrococcus furiosus. The EXAFS spectra revealed the Fe-S bond length difference in oxidized Pf Rd protein, which is qualitatively consistent with the crystal structure.

  4. Double resonant absorption measurement of acetylene symmetric vibrational states probed with cavity ring down spectroscopy

    Science.gov (United States)

    Karhu, J.; Nauta, J.; Vainio, M.; Metsälä, M.; Hoekstra, S.; Halonen, L.

    2016-06-01

    A novel mid-infrared/near-infrared double resonant absorption setup for studying infrared-inactive vibrational states is presented. A strong vibrational transition in the mid-infrared region is excited using an idler beam from a singly resonant continuous-wave optical parametric oscillator, to populate an intermediate vibrational state. High output power of the optical parametric oscillator and the strength of the mid-infrared transition result in efficient population transfer to the intermediate state, which allows measuring secondary transitions from this state with a high signal-to-noise ratio. A secondary, near-infrared transition from the intermediate state is probed using cavity ring-down spectroscopy, which provides high sensitivity in this wavelength region. Due to the narrow linewidths of the excitation sources, the rovibrational lines of the secondary transition are measured with sub-Doppler resolution. The setup is used to access a previously unreported symmetric vibrational state of acetylene, ν 1 + ν 2 + ν 3 + ν4 1 + ν5 - 1 in the normal mode notation. Single-photon transitions to this state from the vibrational ground state are forbidden. Ten lines of the newly measured state are observed and fitted with the linear least-squares method to extract the band parameters. The vibrational term value was measured to be at 9775.0018(45) cm-1, the rotational parameter B was 1.162 222(37) cm-1, and the quartic centrifugal distortion parameter D was 3.998(62) × 10-6 cm-1, where the numbers in the parenthesis are one-standard errors in the least significant digits.

  5. Double resonant absorption measurement of acetylene symmetric vibrational states probed with cavity ring down spectroscopy.

    Science.gov (United States)

    Karhu, J; Nauta, J; Vainio, M; Metsälä, M; Hoekstra, S; Halonen, L

    2016-06-28

    A novel mid-infrared/near-infrared double resonant absorption setup for studying infrared-inactive vibrational states is presented. A strong vibrational transition in the mid-infrared region is excited using an idler beam from a singly resonant continuous-wave optical parametric oscillator, to populate an intermediate vibrational state. High output power of the optical parametric oscillator and the strength of the mid-infrared transition result in efficient population transfer to the intermediate state, which allows measuring secondary transitions from this state with a high signal-to-noise ratio. A secondary, near-infrared transition from the intermediate state is probed using cavity ring-down spectroscopy, which provides high sensitivity in this wavelength region. Due to the narrow linewidths of the excitation sources, the rovibrational lines of the secondary transition are measured with sub-Doppler resolution. The setup is used to access a previously unreported symmetric vibrational state of acetylene, ν1+ν2+ν3+ν4 (1)+ν5 (-1) in the normal mode notation. Single-photon transitions to this state from the vibrational ground state are forbidden. Ten lines of the newly measured state are observed and fitted with the linear least-squares method to extract the band parameters. The vibrational term value was measured to be at 9775.0018(45) cm(-1), the rotational parameter B was 1.162 222(37) cm(-1), and the quartic centrifugal distortion parameter D was 3.998(62) × 10(-6) cm(-1), where the numbers in the parenthesis are one-standard errors in the least significant digits.

  6. Double resonant absorption measurement of acetylene symmetric vibrational states probed with cavity ring down spectroscopy

    NARCIS (Netherlands)

    Karhu, J.; Nauta, J.; Vainio, M.; Metsala, M.; Hoekstra, S.; Halonen, L.

    2016-01-01

    A novel mid-infrared/near-infrared double resonant absorption setup for studying infrared-inactive vibrational states is presented. A strong vibrational transition in the mid-infrared region is excited using an idler beam from a singly resonant continuous-wave optical parametric oscillator, to

  7. Energy calibration issues in nuclear resonant vibrational spectroscopy: observing small spectral shifts and making fast calibrations.

    Science.gov (United States)

    Wang, Hongxin; Yoda, Yoshitaka; Dong, Weibing; Huang, Songping D

    2013-09-01

    The conventional energy calibration for nuclear resonant vibrational spectroscopy (NRVS) is usually long. Meanwhile, taking NRVS samples out of the cryostat increases the chance of sample damage, which makes it impossible to carry out an energy calibration during one NRVS measurement. In this study, by manipulating the 14.4 keV beam through the main measurement chamber without moving out the NRVS sample, two alternative calibration procedures have been proposed and established: (i) an in situ calibration procedure, which measures the main NRVS sample at stage A and the calibration sample at stage B simultaneously, and calibrates the energies for observing extremely small spectral shifts; for example, the 0.3 meV energy shift between the 100%-(57)Fe-enriched [Fe4S4Cl4](=) and 10%-(57)Fe and 90%-(54)Fe labeled [Fe4S4Cl4](=) has been well resolved; (ii) a quick-switching energy calibration procedure, which reduces each calibration time from 3-4 h to about 30 min. Although the quick-switching calibration is not in situ, it is suitable for normal NRVS measurements.

  8. Nonadiabatic quantum dynamics calculations of transition state spectroscopy of I + HI and I + DI reactions: the existence of long life vibrational bonding resonances.

    Science.gov (United States)

    Takayanagi, Toshiyuki

    2017-11-08

    We present the results of nonadiabatic quantum wave packet calculations to analyze the experimental transition state spectra for the I(2P3/2,1/2) + XI (X = H and D) hydrogen exchange reactions based on photodetachment of the IXI- anion. We developed (3 × 3) diabatic potential energy surfaces that can reasonably describe the nonadiabatic transitions induced by spin-orbit interactions. A good agreement was obtained between theory and experiment and it was found that nonadiabatic transitions play a role in the reaction dynamics. We also found that the calculated spectra showed very sharp resonance states with a vibrational bonding character, where the resonance wavefunctions are highly localized around the transition state region. Our calculated results suggest that one may experimentally detect these vibrational bonding resonances using time-domain transition state spectroscopy techniques since those states have picosecond-order lifetimes.

  9. Vibrational spectroscopy of resveratrol

    Science.gov (United States)

    Billes, Ferenc; Mohammed-Ziegler, Ildikó; Mikosch, Hans; Tyihák, Ernő

    2007-11-01

    In this article the authors deal with the experimental and theoretical interpretation of the vibrational spectra of trans-resveratrol (3,5,4'-trihydroxy- trans-stilbene) of diverse beneficial biological activity. Infrared and Raman spectra of the compound were recorded; density functional calculations were carried out resulting in the optimized geometry and several properties of the molecule. Based on the calculated force constants, a normal coordinate analysis yielded the character of the vibrational modes and the assignment of the measured spectral bands.

  10. Ultrafast infrared vibrational spectroscopy

    CERN Document Server

    Fayer, Michael D

    2013-01-01

    The past ten years or so have seen the introduction of multidimensional methods into infrared and optical spectroscopy. The technology of multidimensional spectroscopy is developing rapidly and its applications are spreading to biology and materials science. Edited by a recognized leader in the field and with contributions from top researchers, including experimentalists and theoreticians, this book presents the latest research methods and results and will serve as an excellent resource for other researchers.

  11. Electron Paramagnetic Resonance Spectroscopy

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 20; Issue 11. Electron Paramagnetic Resonance Spectroscopy: Biological Applications. B G Hegde. General Article Volume 20 Issue 11 November 2015 pp 1017-1032. Fulltext. Click here to view fulltext PDF. Permanent link:

  12. Nuclear Magnetic Resonance Spectroscopy

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 9; Issue 1. Nuclear Magnetic Resonance Spectroscopy. Susanta Das. General Article Volume 9 Issue 1 January 2004 pp 34-49. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/009/01/0034-0049. Keywords.

  13. Time-resolved vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tokmakoff, Andrei [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Champion, Paul [Northeastern Univ., Boston, MA (United States); Heilweil, Edwin J. [National Inst. of Standards and Technology (NIST), Boulder, CO (United States); Nelson, Keith A. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Ziegler, Larry [Boston Univ., MA (United States)

    2009-05-14

    This document contains the Proceedings from the 14th International Conference on Time-Resolved Vibrational Spectroscopy, which was held in Meredith, NH from May 9-14, 2009. The study of molecular dynamics in chemical reaction and biological processes using time-resolved spectroscopy plays an important role in our understanding of energy conversion, storage, and utilization problems. Fundamental studies of chemical reactivity, molecular rearrangements, and charge transport are broadly supported by the DOE's Office of Science because of their role in the development of alternative energy sources, the understanding of biological energy conversion processes, the efficient utilization of existing energy resources, and the mitigation of reactive intermediates in radiation chemistry. In addition, time-resolved spectroscopy is central to all fiveof DOE's grand challenges for fundamental energy science. The Time-Resolved Vibrational Spectroscopy conference is organized biennially to bring the leaders in this field from around the globe together with young scientists to discuss the most recent scientific and technological advances. The latest technology in ultrafast infrared, Raman, and terahertz spectroscopy and the scientific advances that these methods enable were covered. Particular emphasis was placed on new experimental methods used to probe molecular dynamics in liquids, solids, interfaces, nanostructured materials, and biomolecules.

  14. Resonant vibration control of rotating beams

    DEFF Research Database (Denmark)

    Svendsen, Martin Nymann; Krenk, Steen; Høgsberg, Jan Becker

    2011-01-01

    Rotatingstructures,like e.g.wind turbine blades, may be prone to vibrations associated with particular modes of vibration. It is demonstrated, how this type of vibrations can be reduced by using a collocated sensor–actuator system, governed by a resonant controller. The theory is here demonstrated...... modal connectivity, only very limited modal spill-over is generated. The controller acts by resonance and therefore has only a moderate energy consumption, and successfully reduces modal vibrations at the resonance frequency....

  15. Oriented single-crystal nuclear resonance vibrational spectroscopy of [Fe(TPP)(MI)(NO)]: quantitative assessment of the trans effect of NO.

    Science.gov (United States)

    Lehnert, Nicolai; Sage, J Timothy; Silvernail, Nathan; Scheidt, W Robert; Alp, E Ercan; Sturhahn, Wolfgang; Zhao, Jiyong

    2010-08-02

    This paper presents oriented single-crystal Nuclear Resonance Vibrational Spectroscopy (NRVS) data for the six-coordinate (6C) ferrous heme-nitrosyl model complex [(57)Fe(TPP)(MI)(NO)] (1; TPP(2-) = tetraphenylporphyrin dianion; MI = 1-methylimidazole). The availability of these data enables for the first time the detailed simulation of the complete NRVS data, including the porphyrin-based vibrations, of a 6C ferrous heme-nitrosyl, using our quantum chemistry centered normal coordinate analysis (QCC-NCA). Importantly, the Fe-NO stretch is split by interaction with a porphyrin-based vibration into two features, observed at 437 and 472 cm(-1). The 437 cm(-1) feature is strongly out-of-plane (oop) polarized and shows a (15)N(18)O isotope shift of 8 cm(-1) and is therefore assigned to nu(Fe-NO). The admixture of Fe-N-O bending character is small. Main contributions to the Fe-N-O bend are observed in the 520-580 cm(-1) region, distributed over a number of in-plane (ip) polarized porphyrin-based vibrations. The main component, assigned to delta(ip)(Fe-N-O), is identified with the feature at 563 cm(-1). The Fe-N-O bend also shows strong mixing with the Fe-NO stretching internal coordinate, as evidenced by the oop NRVS intensity in the 520-580 cm(-1) region. Very accurate normal mode descriptions of nu(Fe-NO) and delta(ip)(Fe-N-O) have been obtained in this study. These results contradict previous interpretations of the vibrational spectra of 6C ferrous heme-nitrosyls where the higher energy feature at approximately 550 cm(-1) had usually been associated with nu(Fe-NO). Furthermore, these results provide key insight into NO binding to ferrous heme active sites in globins and other heme proteins, in particular with respect to (a) the effect of hydrogen bonding to the coordinated NO and (b) changes in heme dynamics upon NO coordination. [Fe(TPP)(MI)(NO)] constitutes an excellent model system for ferrous NO adducts of myoglobin (Mb) mutants where the distal histidine (His64

  16. Enriched vibrational resonance in certain discrete systems

    Indian Academy of Sciences (India)

    We wish to report the occurrence of vibrational resonance in certain discrete systems like sine square map and sine circle map, in a unique fashion, comprising of multiple resonant peaks which pave the way for enrichment. As the systems of our choice are capable of exhibiting vibrational resonance behaviour unlike the ...

  17. Neutron resonance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Gunsing, F

    2005-06-15

    The present document has been written in order to obtain the diploma 'Habilitation a Diriger des Recherches'. Since this diploma is indispensable to supervise thesis students, I had the intention to write a document that can be useful for someone starting in the field of neutron resonance spectroscopy. Although the here described topics are already described elsewhere, and often in more detail, it seemed useful to have most of the relevant information in a single document. A general introduction places the topic of neutron-nucleus interaction in a nuclear physics context. The large variations of several orders of magnitude in neutron-induced reaction cross sections are explained in terms of nuclear level excitations. The random character of the resonances make nuclear model calculation predictions impossible. Then several fields in physics where neutron-induced reactions are important and to which I have contributed in some way or another, are mentioned in a first synthetic chapter. They concern topics like parity nonconservation in certain neutron resonances, stellar nucleosynthesis by neutron capture, and data for nuclear energy applications. The latter item is especially important for the transmutation of nuclear waste and for alternative fuel cycles. Nuclear data libraries are also briefly mentioned. A second chapter details the R-matrix theory. This formalism is the foundation of the description of the neutron-nucleus interaction and is present in all fields of neutron resonance spectroscopy. (author)

  18. Noninvasive Vibrational Mode Spectroscopy of Ion Coulomb Crystals through Resonant Collective Coupling to an Optical Cavity Field

    DEFF Research Database (Denmark)

    Dantan, Aurélien; Marler, Joan; Albert, Magnus

    2010-01-01

    We report on a novel noninvasive method to determine the normal mode frequencies of ion Coulomb crystals in traps based on the resonance enhanced collective coupling between the electronic states of the ions and an optical cavity field at the single photon level. Excitations of the normal modes...... are observed through a Doppler broadening of the resonance. An excellent agreement with the predictions of a zero-temperature uniformly charged liquid plasma model is found. The technique opens up for investigations of the heating and damping of cold plasma modes, as well as the coupling between them....

  19. Vibrational spectroscopy in the electron microscope.

    Science.gov (United States)

    Krivanek, Ondrej L; Lovejoy, Tracy C; Dellby, Niklas; Aoki, Toshihiro; Carpenter, R W; Rez, Peter; Soignard, Emmanuel; Zhu, Jiangtao; Batson, Philip E; Lagos, Maureen J; Egerton, Ray F; Crozier, Peter A

    2014-10-09

    Vibrational spectroscopies using infrared radiation, Raman scattering, neutrons, low-energy electrons and inelastic electron tunnelling are powerful techniques that can analyse bonding arrangements, identify chemical compounds and probe many other important properties of materials. The spatial resolution of these spectroscopies is typically one micrometre or more, although it can reach a few tens of nanometres or even a few ångströms when enhanced by the presence of a sharp metallic tip. If vibrational spectroscopy could be combined with the spatial resolution and flexibility of the transmission electron microscope, it would open up the study of vibrational modes in many different types of nanostructures. Unfortunately, the energy resolution of electron energy loss spectroscopy performed in the electron microscope has until now been too poor to allow such a combination. Recent developments that have improved the attainable energy resolution of electron energy loss spectroscopy in a scanning transmission electron microscope to around ten millielectronvolts now allow vibrational spectroscopy to be carried out in the electron microscope. Here we describe the innovations responsible for the progress, and present examples of applications in inorganic and organic materials, including the detection of hydrogen. We also demonstrate that the vibrational signal has both high- and low-spatial-resolution components, that the first component can be used to map vibrational features at nanometre-level resolution, and that the second component can be used for analysis carried out with the beam positioned just outside the sample--that is, for 'aloof' spectroscopy that largely avoids radiation damage.

  20. Enriched vibrational resonance in certain discrete systems

    Indian Academy of Sciences (India)

    system [10], bistable systems [1,11,12], time-delayed system [13] and also in a few low- dimensional maps [14] due to its ... the driving force, has attracted much attention in recent years. The study of vibrational ... odic trigonometric functions, one can expect the recurrence of multiple resonant peaks due to vibrational ...

  1. Electronic resonances in broadband stimulated Raman spectroscopy

    Science.gov (United States)

    Batignani, G.; Pontecorvo, E.; Giovannetti, G.; Ferrante, C.; Fumero, G.; Scopigno, T.

    2016-01-01

    Spontaneous Raman spectroscopy is a formidable tool to probe molecular vibrations. Under electronic resonance conditions, the cross section can be selectively enhanced enabling structural sensitivity to specific chromophores and reaction centers. The addition of an ultrashort, broadband femtosecond pulse to the excitation field allows for coherent stimulation of diverse molecular vibrations. Within such a scheme, vibrational spectra are engraved onto a highly directional field, and can be heterodyne detected overwhelming fluorescence and other incoherent signals. At variance with spontaneous resonance Raman, however, interpreting the spectral information is not straightforward, due to the manifold of field interactions concurring to the third order nonlinear response. Taking as an example vibrational spectra of heme proteins excited in the Soret band, we introduce a general approach to extract the stimulated Raman excitation profiles from complex spectral lineshapes. Specifically, by a quantum treatment of the matter through density matrix description of the third order nonlinear polarization, we identify the contributions which generate the Raman bands, by taking into account for the cross section of each process.

  2. Resonant vibration control of wind turbine blades

    DEFF Research Database (Denmark)

    Svendsen, Martin Nymann; Krenk, Steen; Høgsberg, Jan Becker

    2010-01-01

    The paper deals with introduction of damping to specific vibration modes of wind turbine blades, using a resonant controller with acceleration feedback. The wind turbine blade is represented by three-dimensional, two-node finite elements in a local, rotating frame of reference. The element....... The efficiency of the resonant controller is demonstrated for a representative turbine blade exposed to turbulent wind loading. It is found that the present explicit tuning procedure yields close to optimal tuning, with very limited modal spill-over and effective reduction of the vibration amplitudes....

  3. Vibrational Spectroscopy of Chromatographic Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Jeanne E. Pemberton

    2011-03-10

    Chromatographic separations play a central role in DOE-supported fundamental research related to energy, biological systems, the environment, and nuclear science. The overall portfolio of research activities in the Separations and Analysis Program within the DOE Office of Basic Energy Sciences includes support for activities designed to develop a molecular-level understanding of the chemical processes that underlie separations for both large-scale and analytical-scale purposes. The research effort funded by this grant award was a continuation of DOE-supported research to develop vibrational spectroscopic methods to characterize the interfacial details of separations processes at a molecular level.

  4. Electron Paramagnetic Resonance Spectroscopy

    Indian Academy of Sciences (India)

    IAS Admin

    Recently, electron paramagnetic resonance (EPR) spectros- copy has emerged as a powerful tool to study the structure and dynamics of biological macromolecules such as proteins, protein aggregates, RNA and DNA. It is used in combination with molecular modelling to study complex systems such as soluble proteins ...

  5. Migraine and magnetic resonance spectroscopy

    DEFF Research Database (Denmark)

    Younis, Samaira; Hougaard, Anders; Vestergaard, Mark B.

    2017-01-01

    Purpose of review: To present an updated and streamlined overview of the metabolic and biochemical aspect of the migraine pathophysiology based on findings from phosphorous (31P) and hydrogen (1H) magnetic resonance spectroscopy (MRS) studies. Recent findings: Despite of the variation in the meth......Purpose of review: To present an updated and streamlined overview of the metabolic and biochemical aspect of the migraine pathophysiology based on findings from phosphorous (31P) and hydrogen (1H) magnetic resonance spectroscopy (MRS) studies. Recent findings: Despite of the variation...

  6. Vibrational resonance in the Morse oscillator

    Indian Academy of Sciences (India)

    Abstract. The occurrence of vibrational resonance is investigated in both classical and quantum mechanical Morse oscillators driven by a biharmonic force. The biharmonic force consists of two forces of widely different frequencies ω and with. ≫ ω. In the damped and biharmoni- cally driven classical Morse oscillator, ...

  7. Nuclear Magnetic Resonance Spectroscopy

    Indian Academy of Sciences (India)

    protons and neutrons (both have a spin quantum number of 1/2) and the distribution of positive charge. NMR spectroscopy is most often concerned with nuclei with spin I = 1/2, examples of. Nuclei. Unpaired. Unpaired. Spin protons neutrons. IH. 1. 0. 1/2. 2H. 1. 1. 1 ..... tached to the oxygen in the COOH group. They are in ...

  8. Vibrational Spectroscopy in Studies of Atmospheric Corrosion

    Directory of Open Access Journals (Sweden)

    Saman Hosseinpour

    2017-04-01

    Full Text Available Vibrational spectroscopy has been successfully used for decades in studies of the atmospheric corrosion processes, mainly to identify the nature of corrosion products but also to quantify their amounts. In this review article, a summary of the main achievements is presented with focus on how the techniques infrared spectroscopy, Raman spectroscopy, and vibrational sum frequency spectroscopy can be used in the field. Several different studies have been discussed where these instruments have been used to assess both the nature of corrosion products as well as the properties of corrosion inhibitors. Some of these techniques offer the valuable possibility to perform in-situ measurements in real time on ongoing corrosion processes, which allows the kinetics of formation of corrosion products to be studied, and also minimizes the risk of changing the surface properties which may occur during ex-situ experiments. Since corrosion processes often occur heterogeneously over a surface, it is of great importance to obtain a deeper knowledge about atmospheric corrosion phenomena on the nano scale, and this review also discusses novel vibrational microscopy techniques allowing spectra to be acquired with a spatial resolution of 20 nm.

  9. Characterization of pollen by vibrational spectroscopy.

    Science.gov (United States)

    Zimmermann, Boris

    2010-12-01

    Classification, discrimination, and biochemical assignment of vibrational spectra of pollen samples belonging to 43 different species of the order Pinales has been made using three different vibrational techniques. The comparative study of transmission (KBr pellet) and attenuated total reflection (ATR) Fourier transform infrared (FT-IR) and FT-Raman spectroscopies was based on substantial variability of pollen grain size, shape, and relative biochemical composition. Depending on the penetration depth of the probe light, vibrational techniques acquire predominant information either on pollen grain walls (FT-Raman and ATR-FT-IR) or intracellular material (transmission FT-IR). Compared with the other two methods, transmission FT-IR obtains more comprehensive information and as a result achieves superior spectral identification and discrimination of pollen. The results strongly indicate that biochemical similarities of pollen grains belonging to the same plant genus or family lead to similar features in corresponding vibrational spectra. The exploitation of that property in aerobiological monitoring was demonstrated by simple and rapid pollen identification based on relatively small spectral libraries, with the same (or better) taxonomic resolution as that provided by optical microscopy. Therefore, the clear correlation between vibrational spectra and pollen grain morphology, biochemistry, and taxonomy is obtained, while successful pollen identification illustrates the practicability of such an approach in environmental studies.

  10. Resonance Raman spectroscopy.

    Science.gov (United States)

    Li, Jiang; Kitagawa, Teizo

    2014-01-01

    Flavin is a general name given to molecules having the heteroaromatic ring system of 7,8-dimethylisoalloxazine but practically means riboflavin (Rfl), flavin adenine dinucleotide (FAD), and flavin mononucleotide (FMN) in biological systems, whose structures are illustrated in Fig. 1, together with the atomic numbering scheme and ring numbering of the isoalloxazine moiety. As the isoalloxazine skeleton cannot be synthesized in human cells, it is obtained from diet as Rfl (vitamin B2). FAD and FMN can act as cofactors in flavoenzymes but Rfl does not. Most flavoenzymes catalyze redox reactions of substrates (Miura, Chem Rec 1:183-194, 2001). When O2 serves as the oxidant in the oxidation half cycle of an enzymic reaction, the enzyme is called "flavo-oxidase" but when others do, the enzyme is called "flavo-dehydrogenase." The difference between the two types of oxidative catalysis arises from delicate differences in the π-electron distributions in the isoalloxazine ring, which can be revealed by Raman spectroscopy (Miura, Chem Rec 1:183-194, 2001). Since a flavin is an extremely versatile molecule, the scientific field including chemistry, biochemistry, and enzymology is collectively called "flavonology." It was found recently, however, that the flavin also acts as a chromophore to initiate light-induced DNA repair and signal transductions (Sancar, Chem Rev 103:2203-2237, 2003).

  11. Nanomechanical Infrared Spectroscopy with Vibrating Filters for Pharmaceutical Analysis

    DEFF Research Database (Denmark)

    Kurek, Maksymilian; Carnoy, Matthias; Larsen, Peter Emil

    2017-01-01

    Standard infrared spectroscopy techniques are well-developed and widely used. However, they typically require milligrams of sample and can involve time-consuming sample preparation. A promising alternative is represented by nanomechanical infrared spectroscopy (NAM-IR) based on the photothermal r...... perform a chemical and morphological analysis on roughly 100 pg of sample. With an absolute estimated sensitivity of 109±15 fg, the presented method is suitable for ultrasensitive vibrational spectroscopy....... response of a nanomechanical resonator, which enables the chemical analysis of picograms of analyte directly from a liquid solution in only a few minutes. Herein, we present NAM-IR using perforated membranes (filters). The method was tested with the pharmaceutical compound indomethacin to successfully...

  12. Dynamics of an [Fe4S4(SPh)4]2- cluster explored via IR, Raman, and nuclear resonance vibrational spectroscopy (NRVS)-analysis using 36S substitution, DFT calculations, and empirical force fields.

    Science.gov (United States)

    Xiao, Yuming; Koutmos, Markos; Case, David A; Coucouvanis, Dimitri; Wang, Hongxin; Cramer, Stephen P

    2006-05-14

    We have used four vibrational spectroscopies--FT-IR, FT-Raman, resonance Raman, and 57Fe nuclear resonance vibrational spectroscopy (NRVS)--to study the normal modes of the Fe-S cluster in [(n-Bu)4N]2[Fe4S4(SPh)4]. This [Fe4S4(SR)4]2- complex serves as a model for the clusters in 4Fe ferredoxins and high-potential iron proteins (HiPIPs). The IR spectra exhibited differences above and below the 243 K phase transition. Significant shifts with 36S substitution into the bridging S positions were also observed. The NRVS results were in good agreement with the low temperature data from the conventional spectroscopies. The NRVS spectra were interpreted by normal mode analysis using optimized Urey-Bradley force fields (UBFF) as well as from DFT theory. For the UBFF calculations, the parameters were refined by comparing calculated and observed NRVS frequencies and intensities. The frequency shifts after 36S substitution were used as an additional constraint. A D 2d symmetry Fe4S4S'4 model could explain most of the observed frequencies, but a better match to the observed intensities was obtained when the ligand aromatic rings were included for a D 2d Fe4S4(SPh)4 model. The best results were obtained using the low temperature structure without symmetry constraints. In addition to stretching and bending vibrations, low frequency modes between approximately 50 and 100 cm(-1) were observed. These modes, which have not been seen before, are interpreted as twisting motions with opposing sides of the cube rotating in opposite directions. In contrast with a recent paper on a related Fe4S4 cluster, we find no need to assign a large fraction of the low frequency NRVS intensity to 'rotational lattice modes'. We also reassign the 430 cm(-1) band as primarily an elongation of the thiophenolate ring, with approximately 10% terminal Fe-S stretch character. This study illustrates the benefits of combining NRVS with conventional Raman and IR analysis for characterization of Fe-S centers. DFT

  13. An investigation on wind turbine resonant vibrations

    DEFF Research Database (Denmark)

    Tibaldi, Carlo; Kim, Taeseong; Larsen, Torben J.

    2016-01-01

    Wind turbine resonant vibrations are investigated based on aeroelastic simulations both in frequency and time domain. The investigation focuses on three different aspects: the need of a precise modeling when a wind turbine is operating close to resonant conditions; the importance of estimating wind...... turbine loads also at low turbulence intensity wind conditions to identify the presence of resonances; and the wind turbine response because of external excitations. In the first analysis, three different wind turbine models are analysed with respect to the frequency and damping of the aeroelastic modes....... Fatigue loads on the same models are then investigated with two different turbulence intensities to analyse the wind turbine response. In the second analysis, a wind turbine model is excited with an external force. This analysis helps in identifying the modes that might be excited, and therefore...

  14. Vibrational spectroscopy in diagnosis and screening

    CERN Document Server

    Severcan, F

    2012-01-01

    In recent years there has been a tremendous growth in the use of vibrational spectroscopic methods for diagnosis and screening. These applications range from diagnosis of disease states in humans, such as cancer, to rapid identification and screening of microorganisms. The growth in such types of studies has been possible thanks to advances in instrumentation and associated computational and mathematical tools for data processing and analysis. This volume of Advances in Biomedical Spectroscopy contains chapters from leading experts who discuss the latest advances in the application of Fourier

  15. Migraine and magnetic resonance spectroscopy

    DEFF Research Database (Denmark)

    Younis, Samaira; Hougaard, Anders; Vestergaard, Mark B.

    2017-01-01

    Purpose of review: To present an updated and streamlined overview of the metabolic and biochemical aspect of the migraine pathophysiology based on findings from phosphorous (31P) and hydrogen (1H) magnetic resonance spectroscopy (MRS) studies. Recent findings: Despite of the variation in the meth......Purpose of review: To present an updated and streamlined overview of the metabolic and biochemical aspect of the migraine pathophysiology based on findings from phosphorous (31P) and hydrogen (1H) magnetic resonance spectroscopy (MRS) studies. Recent findings: Despite of the variation...... in the methodology and quality of the MRS migraine studies over time, some results were consistent and reproducible. 31P-MRS studies suggested reduced availability of neuronal energy and implied a mitochondrial dysfunction in the migraine brain. 1H-MRS studies reported interictal abnormalities in the excitatory...... and inhibitory neurotransmitters, glutamate and g-aminobutyric acid (GABA), suggesting persistent altered excitability in migraine patients. N-Acetylaspartate levels were decreased in migraine, probably due to a mitochondrial dysfunction and abnormal energy metabolism. The reported abnormalities may increase...

  16. Balanced calibration of resonant shunt circuits for piezoelectric vibration control

    DEFF Research Database (Denmark)

    Høgsberg, Jan; Krenk, Steen

    2012-01-01

    Shunting of piezoelectric transducers and suitable electric circuits constitutes an effective passive approach to resonant vibration damping of structures. Most common design concepts for resonant resistor-inductor (RL) shunt circuits rely on either maximization of the attainable modal damping...

  17. Structural dynamics in complex liquids studied with multidimensional vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tokmakoff, Andrei [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

    2013-08-31

    The development of new sustainable energy sources is linked to our understanding of the molecular properties of water and aqueous solutions. Energy conversion, storage, and transduction processes, particularly those that occur in biology, fuel cells, and batteries, make use of water for the purpose of moving energy in the form of charges and mediating the redox chemistry that allows this energy to be stored as and released from chemical bonds. To build our fundamental knowledge in this area, this project supports work in the Tokmakoff group to investigate the molecular dynamics of water’s hydrogen bond network, and how these dynamics influence its solutes and the mechanism of proton transport in water. To reach the goals of this grant, we developed experiments to observe molecular dynamics in water as directly as possible, using ultrafast multidimensional vibrational spectroscopy. We excite and probe broad vibrational resonances of water, molecular solutes, and protons in water. By correlating how molecules evolve from an initial excitation frequency to a final frequency, we can describe the underlying molecular dynamics. Theoretical modeling of the data with the help of computational spectroscopy coupled with molecular dynamics simulations provided the atomistic insight in these studies.

  18. Resonance ionization spectroscopy in dysprosium

    Energy Technology Data Exchange (ETDEWEB)

    Studer, D., E-mail: dstuder@uni-mainz.de; Dyrauf, P.; Naubereit, P.; Heinke, R.; Wendt, K. [Johannes Gutenberg-Universität Mainz, Institut für Physik (Germany)

    2017-11-15

    We report on resonance ionization spectroscopy (RIS) of high-lying energy levels in dysprosium. We developed efficient excitation schemes and re-determined the first ionization potential (IP) via analysis of Rydberg convergences. For this purpose both two- and three-step excitation ladders were investigated. An overall ionization efficiency of 25(4) % could be demonstrated in the RISIKO mass separator of Mainz University, using a three-step resonance ionization scheme. Moreover, an extensive analysis of the even-parity 6sns- and 6snd-Rydberg-series convergences, measured via two-step excitation was performed. To account for strong perturbations in the observed s-series, the approach of multichannel quantum defect theory (MQDT) was applied. Considering all individual series limits we extracted an IP-value of 47901.76(5) cm{sup −1}, which agrees with the current literature value of 47901.7(6) cm{sup −1}, but is one order of magnitude more precise.

  19. Resonant photothermal IR spectroscopy of picogram samples with microstring resonator

    DEFF Research Database (Denmark)

    Yamada, Shoko; Schmid, Silvan; Boisen, Anja

    2013-01-01

    an in-situ sampling method and the resonance frequency of the string is measured optically. Resonance frequency shifts, proportional to the absorbed heat, are recorded in real time as monochromatic infrared light is being scanned over the mid-infrared range. These resonant photothermal IR spectroscopy...

  20. Thymine Dimer Formation probed by Time-Resolved Vibrational Spectroscopy

    Science.gov (United States)

    Schreier, Wolfgang J.; Schrader, Tobias E.; Roller, Florian O.; Gilch, Peter; Zinth, Wolfgang; Kohler, Bern

    Cyclobutane pyrimidine dimers are the major photoproducts formed when DNA is exposed to UV light. Femtosecond time-resolved vibrational spectroscopy reveals that thymine dimers are formed in thymidine oligonucleotides in an ultrafast photoreaction.

  1. Acoustic resonance spectroscopy (ARS): ARS300 operations manual, software version 2.01

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-07-25

    Acoustic Resonance Spectroscopy (ARS) is a nondestructive evaluation technology developed at the Los Alamos National Laboratory. The ARS technique is a fast, safe, and nonintrusive technique that is particularly useful when a large number of objects need to be tested. Any physical object, whether solid, hollow, or fluid filled, has many modes of vibration. These modes of vibration, commonly referred to as the natural resonant modes or resonant frequencies, are determined by the object`s shape, size, and physical properties, such as elastic moduli, speed of sound, and density. If the object is mechanically excited at frequencies corresponding to its characteristic natural vibrational modes, a resonance effect can be observed when small excitation energies produce large amplitude vibrations in the object. At other excitation frequencies, i.e., vibrational response of the object is minimal.

  2. single voxel magnetic resonance spectroscopy in distinguishing

    African Journals Online (AJOL)

    2011-03-03

    Mar 3, 2011 ... magnetic resonance spectroscopy (MRI, MRS) in differentiating focal neoplastic lesions from focal non- neoplastic (infective or degenerative) brain lesions. Design: Descriptive, analytical - prospective study. Setting: The Aga Khan University MRI department. Subject: Seventy four consecutive patients.

  3. Resonant metallic nanostructures for enhanced terahertz spectroscopy

    KAUST Repository

    Toma, A.

    2015-11-12

    We present our recent studies on terahertz resonant dipole nanoantennas. Exploiting the localization and enhancement capabilities of these devices, we introduce an effective method to perform terahertz spectroscopy on an extremely small number of nano-objects.

  4. Vibrational spectroscopy of Cm–C/Cb–Cb stretching vibrations of ...

    Indian Academy of Sciences (India)

    ... Pramana – Journal of Physics; Volume 74; Issue 1. Vibrational spectroscopy of –/ – stretching vibrations of copper tetramesityl porphyrin: An algebraic approach. Srinivasa Rao Karumuri Joydeep Choudhury Nirmal Kumar Sarkar Ramendu Bhattacharjee. Research Articles Volume 74 Issue 1 January 2010 pp ...

  5. Spectroscopy and reactions of vibrationally excited transient molecules

    Energy Technology Data Exchange (ETDEWEB)

    Dai, H.L. [Univ. of Pennsylvania, Philadelphia (United States)

    1993-12-01

    Spectroscopy, energy transfer and reactions of vibrationally excited transient molecules are studied through a combination of laser-based excitation techniques and efficient detection of emission from the energized molecules with frequency and time resolution. Specifically, a Time-resolved Fourier Transform Emission Spectroscopy technique has been developed for detecting dispersed laser-induced fluorescence in the IR, visible and UV regions. The structure and spectroscopy of the excited vibrational levels in the electronic ground state, as well as energy relaxation and reactions induced by specific vibronic excitations of a transient molecule can be characterized from time-resolved dispersed fluorescence in the visible and UV region. IR emissions from highly vibrational excited levels, on the other hand, reveal the pathways and rates of collision induced vibrational energy transfer.

  6. Nanometrology using localized surface plasmon resonance spectroscopy

    DEFF Research Database (Denmark)

    Jeppesen, Claus; Lindstedt, Daniel N.; Laurberg, Asger V.

    2013-01-01

    A novel optical characterization technique called localized surface plasmon resonance (LSPR) spectroscopy is presented. LSPR spectroscopy exploits light excited surface plasmons, which are collective coherent electron oscillations at a metal/dielectric interface. The LSPR can be observed in a tra...

  7. Single voxel magnetic resonance spectroscopy in distinguishing ...

    African Journals Online (AJOL)

    Objective: Assess diagnostic utility of combined magnetic resonance imaging and magnetic resonance spectroscopy (MRI, MRS) in differentiating focal neoplastic lesions from focal non- neoplastic (infective or degenerative) brain lesions. Design: Descriptive, analytical - prospective study. Setting: The Aga Khan University ...

  8. Spectroscopy of Vibrational States in Diatomic Iodine Molecules

    Science.gov (United States)

    Mulholland, Mary; Harrill, Charles H.; Smith, R. Seth

    2015-04-01

    This project is focused on understanding the vibrational structure of iodine, which is a homonuclear diatomic molecule. A 20 mW, 532 nm cw diode laser was used to selectively excite neutral iodine molecules to a higher energy electronic state. By performing spectroscopy on the transitions from this state to a lower energy electronic state, the data only showed those vibrational bands which connect the two electronic states. Since a number of vibrational levels are populated in the higher energy electronic state, the transitions to all of the allowed vibrational levels in the lower energy electronic state provided sufficient data to determine the vibrational structures of both states. Emission spectra were collected with an Ocean Optics USB4000 Compact CCD Spectrometer. The spectrometer had a range of 500 - 770 nm with a resolution of approximately 0.5 nm and was sensitive enough to resolve the vibrational states in diatomic iodine molecules. The results were compared to a simple harmonic oscillator model.

  9. Calculation of vibrational excitation cross-sections in resonant ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 119; Issue 5. Calculation of vibrational excitation cross-sections in resonant electron-molecule scattering using the time-dependent wave packet (TDWP) approach with application to the 2 CO- shape resonance. Raman Kumar Singh Manabendra Sarma Ankit Jain ...

  10. Triplet State Resonance Raman Spectroscopy

    DEFF Research Database (Denmark)

    Wilbrandt, Robert Walter; Jensen, N. H.; Pagsberg, Palle Bjørn

    1978-01-01

    Makes the first report on the resonance Raman spectrum of a molecule in its triplet state generated by pulse radiolysis. A solution of 0.01 mol dm-3 of p-terphenyl in benzene was studied......Makes the first report on the resonance Raman spectrum of a molecule in its triplet state generated by pulse radiolysis. A solution of 0.01 mol dm-3 of p-terphenyl in benzene was studied...

  11. Broadband infrared vibrational nano-spectroscopy using thermal blackbody radiation.

    Science.gov (United States)

    O'Callahan, Brian T; Lewis, William E; Möbius, Silke; Stanley, Jared C; Muller, Eric A; Raschke, Markus B

    2015-12-14

    Infrared vibrational nano-spectroscopy based on scattering scanning near-field optical microscopy (s-SNOM) provides intrinsic chemical specificity with nanometer spatial resolution. Here we use incoherent infrared radiation from a 1400 K thermal blackbody emitter for broadband infrared (IR) nano-spectroscopy. With optimized interferometric heterodyne signal amplification we achieve few-monolayer sensitivity in phonon polariton spectroscopy and attomolar molecular vibrational spectroscopy. Near-field localization and nanoscale spatial resolution is demonstrated in imaging flakes of hexagonal boron nitride (hBN) and determination of its phonon polariton dispersion relation. The signal-to-noise ratio calculations and analysis for different samples and illumination sources provide a reference for irradiance requirements and the attainable near-field signal levels in s-SNOM in general. The use of a thermal emitter as an IR source thus opens s-SNOM for routine chemical FTIR nano-spectroscopy.

  12. Seventh international conference on time-resolved vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Dyer, R.B.; Martinez, M.A.D.; Shreve, A.; Woodruff, W.H. [comps.

    1997-04-01

    The International Conference on Time-Resolved Vibrational Spectroscopy (TRVS) is widely recognized as the major international forum for the discussion of advances in this rapidly growing field. The 1995 conference was the seventh in a series that began at Lake Placid, New York, 1982. Santa Fe, New Mexico, was the site of the Seventh International Conference on Time-Resolved Vibrational Spectroscopy, held from June 11 to 16, 1995. TRVS-7 was attended by 157 participants from 16 countries and 85 institutions, and research ranging across the full breadth of the field of time-resolved vibrational spectroscopy was presented. Advances in both experimental capabilities for time-resolved vibrational measurements and in theoretical descriptions of time-resolved vibrational methods continue to occur, and several sessions of the conference were devoted to discussion of these advances and the associated new directions in TRVS. Continuing the interdisciplinary tradition of the TRVS meetings, applications of time-resolved vibrational methods to problems in physics, biology, materials science, and chemistry comprised a large portion of the papers presented at the conference.

  13. Reduced Near-Resonant Vibrational Coupling at the Surfaces of Liquid Water and Ice.

    Science.gov (United States)

    Smit, Wilbert J; Versluis, Jan; Backus, Ellen H G; Bonn, Mischa; Bakker, Huib J

    2018-02-26

    We study the resonant interaction of the OH stretch vibrations of water molecules at the surfaces of liquid water and ice using heterodyne-detected sum-frequency generation (HD-SFG) spectroscopy. By studying different isotopic mixtures of H 2 O and D 2 O, we vary the strength of the interaction, and we monitor the resulting effect on the HD-SFG spectrum of the OH stretch vibrations. We observe that the near-resonant coupling effects are weaker at the surface than in the bulk, both for water and ice, indicating that for both phases of water the OH vibrations are less strongly delocalized at the surface than in the bulk.

  14. Multi-channel electronic and vibrational dynamics in polyatomic resonant high-order harmonic generation

    Science.gov (United States)

    Ferré, A.; Boguslavskiy, A. E.; Dagan, M.; Blanchet, V.; Bruner, B. D.; Burgy, F.; Camper, A.; Descamps, D.; Fabre, B.; Fedorov, N.; Gaudin, J.; Geoffroy, G.; Mikosch, J.; Patchkovskii, S.; Petit, S.; Ruchon, T.; Soifer, H.; Staedter, D.; Wilkinson, I.; Stolow, A.; Dudovich, N.; Mairesse, Y.

    2015-01-01

    High-order harmonic generation in polyatomic molecules generally involves multiple channels of ionization. Their relative contribution can be strongly influenced by the presence of resonances, whose assignment remains a major challenge for high-harmonic spectroscopy. Here we present a multi-modal approach for the investigation of unaligned polyatomic molecules, using SF6 as an example. We combine methods from extreme-ultraviolet spectroscopy, above-threshold ionization and attosecond metrology. Fragment-resolved above-threshold ionization measurements reveal that strong-field ionization opens at least three channels. A shape resonance in one of them is found to dominate the signal in the 20–26 eV range. This resonance induces a phase jump in the harmonic emission, a switch in the polarization state and different dynamical responses to molecular vibrations. This study demonstrates a method for extending high-harmonic spectroscopy to polyatomic molecules, where complex attosecond dynamics are expected. PMID:25608712

  15. A Family of Resonant Vibration Control Formats

    DEFF Research Database (Denmark)

    Krenk, Steen; Høgsberg, Jan Becker

    Resonant control makes use of a controller with a resonance frequency and an equivalent damping ratio. A simple explicit calibration procedure is presented for a family of resonant controllers in which the frequency is tuned to the natural frequency of the targeted mode in such a way that the two...

  16. Jet-associated resonance spectroscopy

    Science.gov (United States)

    Englert, Christoph; Ferretti, Gabriele; Spannowsky, Michael

    2017-12-01

    We present a model-independent study aimed at characterising the nature of possible resonances in the jet-photon or jet- Z final state at hadron colliders. Such resonances are expected in many models of compositeness and would be a clear indication of new physics. At leading order, in the narrow width approximation, the matrix elements are parameterised by just a few constants describing the coupling of the various helicities to the resonance. We present the full structure of such amplitudes up to spin 2 and use them to simulate relevant kinematic distributions that could serve to constrain the coupling structure. This also generalises the signal generation strategy that is currently pursued by ATLAS and CMS to the most general case in the considered channels. While the determination of the P/CP properties of the interaction seems to be out of reach within this framework, there is a wealth of information to be gained about the spin of the resonance and the relative couplings of the helicities.

  17. Proton Resonance Spectroscopy -- Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Shriner, Jr., J. F. [Tennessee Technological Univ., Cookeville, TN (United States)

    2009-07-27

    This report summarizes work supported by the DOE Grant DE-FG02-96ER40990 during its duration from June 1996 to May 2009. Topics studied include (1) statistical descriptions of nuclear levels and measurements of proton resonances relevant to such descriptions, including measurements toward a complete level scheme for 30P, (2) the development of methods to estimate the missing fraction of levels in a given measurement, and (3) measurements at HRIBF relevant to nuclear astrophysics.

  18. Experimental evidence of vibrational resonance in a multistable system

    Science.gov (United States)

    Chizhevsky, V. N.

    2014-06-01

    Experimental evidence of vibrational resonance in a multistable vertical-cavity surface-emitting laser (VCSEL) is reported. The VCSEL is characterized by a coexistence of four polarization states and driven by low-frequency (LF) and high-frequency (HF) periodic signals. In these conditions a series of resonances on the low frequency depending on the HF amplitude is observed. The location of resonances in a parameter space (dc current, amplitude of HF signal) is experimentally studied. For a fixed value of the dc current an evolution of the resonance curves with an increase of the LF amplitude is experimentally investigated.

  19. Vibrational frequencies of anti-diabetic drug studied by terahertz time-domain spectroscopy

    Science.gov (United States)

    Du, S. Q.; Li, H.; Xie, L.; Chen, L.; Peng, Y.; Zhu, Y. M.; Li, H.; Dong, P.; Wang, J. T.

    2012-04-01

    By using terahertz time-domain spectroscopy, the absorption spectra of seven anti-diabetic pills have been investigated. For gliquidone, glipizide, gliclazide, and glimepiride, an obvious resonance peak is found at 1.37 THz. Furthermore, to overcome the limit of density functional theory that can analyze the normal mode frequencies of the ground state of organic material, we also present a method that relies on pharmacophore recognition, from which we can obtain the resonance peak at 1.37 THz can be attributed to the vibration of sulfonylurea group. The results indicate that the veracity of density functional theory can be increased by combining pharmacophore recognition.

  20. Spectroscopie de vibration infrarouge du silicium amorphe ...

    African Journals Online (AJOL)

    Ce travail porte sur l'étude des configurations des liaisons Si-H des couches minces du silicium amorphe hydrogéné évaporé (a-Si:H) préparées dans un bâti ultra-vide (UHV). L'hydrogène atomique est obtenu à l'aide d'un plasma dans un tube à décharge dirigé vers le porte-substrat. Les fréquences de vibrations et la ...

  1. Vibrational Action Spectroscopy of Solids: New Surface-Sensitive Technique

    Science.gov (United States)

    Wu, Zongfang; Płucienik, Agata; Feiten, Felix E.; Naschitzki, Matthias; Wachsmann, Walter; Gewinner, Sandy; Schöllkopf, Wieland; Staemmler, Volker; Kuhlenbeck, Helmut; Freund, Hans-Joachim

    2017-09-01

    Vibrational action spectroscopy employing infrared radiation from a free-electron laser has been successfully used for many years to study the vibrational and structural properties of gas phase aggregates. Despite the high sensitivity of this method no relevant studies have yet been conducted for solid sample surfaces. We have set up an experiment for the application of this method to such targets, using infrared light from the free-electron laser of the Fritz Haber Institute. In this Letter, we present first results of this technique with adsorbed argon and neon atoms as messengers. We were able to detect surface-located vibrations of a thin V2O3(0 0 0 1 ) film on Au(111) as well as adsorbate vibrations, demonstrating that this method is highly surface sensitive. We consider that the dominant channel for desorption of the messenger atoms is direct inharmonic vibrational coupling, which is essentially insensitive to subsurface or bulk vibrations. Another channel is thermal desorption due to sample heating by absorption of infrared light. The high surface sensitivity of the nonthermal channel and its insensitivity to subsurface modes makes this technique an ideal tool for the study of surface-located vibrations.

  2. Magnetic circuit modifications in resonant vibration harvesters

    Science.gov (United States)

    Szabo, Zoltan; Fiala, Pavel; Dohnal, Premysl

    2018-01-01

    The paper discusses the conclusions obtained from a research centered on a vibration-powered milli- or micro generator (MG) operating as a harvester to yield the maximum amount of energy transferred by the vibration of an independent system. The investigation expands on the results proposed within papers that theoretically define the properties characterizing the basic configurations of a generator based on applied Faraday's law of induction. We compared two basic principles of circuit closing in a magnetic circuit that, fully or partially, utilizes a ferromagnetic material, and a large number of generator design solutions were examined and tested. In the given context, the article brings a compact survey of the rules facilitating energy transformation and the designing of harvesters.

  3. Vibrational spectroscopy and imaging: applications for tissue engineering.

    Science.gov (United States)

    Querido, William; Falcon, Jessica M; Kandel, Shital; Pleshko, Nancy

    2017-10-23

    Tissue engineering (TE) approaches strive to regenerate or replace an organ or tissue. The successful development and subsequent integration of a TE construct is contingent on a series of in vitro and in vivo events that result in an optimal construct for implantation. Current widely used methods for evaluation of constructs are incapable of providing an accurate compositional assessment without destruction of the construct. In this review, we discuss the contributions of vibrational spectroscopic assessment for evaluation of tissue engineered construct composition, both during development and post-implantation. Fourier transform infrared (FTIR) spectroscopy in the mid and near-infrared range, as well as Raman spectroscopy, are intrinsically label free, can be non-destructive, and provide specific information on the chemical composition of tissues. Overall, we examine the contribution that vibrational spectroscopy via fiber optics and imaging have to tissue engineering approaches.

  4. Predicting vibration-induced displacement for a resonant friction slider

    DEFF Research Database (Denmark)

    Fidlin, A.; Thomsen, Jon Juel

    2001-01-01

    A mathematical model is set up to quantify vibration-induced motions of a slider, sandwiched between friction layers with different coefficients of friction, and equipped with an imbedded resonator that oscillates at high frequency and small amplitude. This model is highly nonlinear, involving no...

  5. Vibrational spectroscopy at high external pressures the diamond anvil cell

    CERN Document Server

    Ferraro, John R

    1984-01-01

    Vibrational Spectroscopy at High External Pressures: The Diamond Anvil Cell presents the effects of high pressure on the vibrational properties of materials as accomplished in a diamond anvil cell (DAC). The DAC serves the dual purpose of generating the pressures and being transparent to infrared radiation, allowing the observation of changes caused by pressure. The optical probes highlighted will deal principally with infrared and Raman scattering, although some observations in the visible region will also be presented. The book begins with a discussion of the effects of pressure and pres

  6. Theory of single molecule vibrational spectroscopy and microscopy.

    Science.gov (United States)

    Lorente, N; Persson, M

    2000-10-02

    We have carried out a density functional study of vibrationally inelastic tunneling in the scanning tunneling microscope of acetylene on copper. Our approach is based on a many-body generalization of the Tersoff-Hamann theory. We explain why only the carbon-hydrogen stretch modes are observed in terms of inelastic and elastic contributions to the tunneling conductance. The inelastic tunneling is found to be efficient and highly localized in space without any resonant interaction and to be governed by a vibration-induced change in tunneling amplitude.

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

    OpenAIRE

    Glenn, R.; Raikh, M. E.

    2011-01-01

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

  8. Efficient Vibrational Energy Transfer through Covalent Bond in Indigo Carmine Revealed by Nonlinear IR Spectroscopy.

    Science.gov (United States)

    He, Xuemei; Yu, Pengyun; Zhao, Juan; Wang, Jianping

    2017-10-12

    Ultrafast vibrational relaxation and structural dynamics of indigo carmine in dimethyl sulfoxide were examined using femtosecond pump-probe infrared and two-dimensional infrared (2D IR) spectroscopies. Using the intramolecularly hydrogen-bonded C═O and delocalized C═C stretching modes as infrared probes, local structural and dynamical variations of this blue dye molecule were observed. Energy relaxation of the vibrationally excited C═O stretching mode was found to occur through covalent bond to the delocalized aromatic vibrational modes on the time scale of a few picoseconds or less. Vibrational quantum beating was observed in magic-angle pump-probe, anisotropy, and 2D IR cross-peak dynamics, showing an oscillation period of ca. 1010 fs, which corresponds to the energy difference between the C═O and C═C transition frequency (33 cm-1). This confirms a resonant vibrational energy transfer happened between the two vibrators. However, a more efficient energy-accepting mode of the excited C═O stretching was believed to be a nearby combination and/or overtone mode that is more tightly connected to the C═O species. On the structural aspect, dynamical-time-dependent 2D IR spectra reveal an insignificant inhomogeneous contribution to time-correlation relaxation for both the C═O and C═C stretching modes, which is in agreement with the generally believed structural rigidity of such conjugated molecules.

  9. Resonance Enhanced Multi-photon Spectroscopy of DNA

    Science.gov (United States)

    Ligare, Marshall Robert

    For over 50 years DNA has been studied to better understand its connection to life and evolution. These past experiments have led to our understanding of its structure and function in the biological environment but the interaction of DNA with UV radiation at the molecular level is still not very well understood. Unique mechanisms in nucleobase chromaphores protect us from adverse chemical reactions after UV absorption. Studying these processes can help develop theories for prebiotic chemistry and the possibility of alternative forms of DNA. Using resonance enhanced multi-photon spectroscopic techniques in the gas phase allow for the structure and dynamics of individual nucleobases to be studied in detail. Experiments studying different levels of structure/complexity with relation to their biological function are presented. Resonant IR multiphoton dissociation spectroscopy in conjunction with molecular mechanics and DFT calculations are used to determine gas phase structures of anionic nucleotide clusters. A comparison of the identified structures with known biological function shows how the hydrogen bonding of the nucleotides and their clusters free of solvent create favorable structures for quick incorporation into enzymes such as DNA polymerase. Resonance enhanced multi-photon ionization (REMPI) spectroscopy techniques such as resonant two photon ionization (R2PI) and IR-UV double resonance are used to further elucidate the structure and excited state dynamics of the bare nucleobases thymine and uracil. Both exhibit long lived excited electronic states that have been implicated in DNA photolesions which can ultimately lead to melanoma and carcinoma. Our experimental data in comparison with many quantum chemical calculations suggest a new picture for the dynamics of thymine and uracil in the gas phase. A high probability of UV absorption from a vibrationally hot ground state to the excited electronic state shows that the stability of thymine and uracil comes from

  10. Bayesian normal modes identification and estimation of elastic coefficients in resonant ultrasound spectroscopy

    OpenAIRE

    de Bernard, Simon; Marrelec, Guillaume; Laugier, Pascal; GRIMAL, Quentin

    2015-01-01

    International audience; Resonant ultrasound spectroscopy is an experimental technique for measuring the stiffness of anisotropic solid materials. The free vibration resonant frequencies of a specimen are measured and the stiffness coefficients of the material adjusted to minimize the difference between experimental and predicted frequencies. An issue of this inverse approach is that the measured frequencies are not easily paired with their predicted counterpart, leading to ambiguities in the ...

  11. Perspective: Two-dimensional resonance Raman spectroscopy

    Science.gov (United States)

    Molesky, Brian P.; Guo, Zhenkun; Cheshire, Thomas P.; Moran, Andrew M.

    2016-11-01

    Two-dimensional resonance Raman (2DRR) spectroscopy has been developed for studies of photochemical reaction mechanisms and structural heterogeneity in complex systems. The 2DRR method can leverage electronic resonance enhancement to selectively probe chromophores embedded in complex environments (e.g., a cofactor in a protein). In addition, correlations between the two dimensions of the 2DRR spectrum reveal information that is not available in traditional Raman techniques. For example, distributions of reactant and product geometries can be correlated in systems that undergo chemical reactions on the femtosecond time scale. Structural heterogeneity in an ensemble may also be reflected in the 2D spectroscopic line shapes of both reactive and non-reactive systems. In this perspective article, these capabilities of 2DRR spectroscopy are discussed in the context of recent applications to the photodissociation reactions of triiodide and myoglobin. We also address key differences between the signal generation mechanisms for 2DRR and off-resonant 2D Raman spectroscopies. Most notably, it has been shown that these two techniques are subject to a tradeoff between sensitivity to anharmonicity and susceptibility to artifacts. Overall, recent experimental developments and applications of the 2DRR method suggest great potential for the future of the technique.

  12. Vibration modes of injured spine at resonant frequencies under vertical vibration.

    Science.gov (United States)

    Guo, Li-Xin; Zhang, Ming; Zhang, Yi-Min; Teo, Ee-Chon

    2009-09-01

    A detailed three-dimensional finite element model of the spine segment T12-Pelvis was developed to investigate dynamic characteristics of whole lumbar spine with injured cases. This study investigates the motion mechanism of the human lumbar spine and the effect of component injuries on adjacent spinal components under whole body vibration. Several investigations have analyzed the influence of injured spines on adjacent spinal components under static loadings. However, it is not clear how the spine injury affects dynamic characteristics of whole lumbar spine and adjacent components of the injured segment under vibration. The T12-Pelvis model was used to obtain the modal vibration modes of the spine at resonant frequencies. Injury conditions of the spine were simulated and tested, including denucleation and/or facetectomy with removal of capsular ligaments. The results indicate the first-order vertical resonant frequency of the intact model is 7.21 Hz. After the denucleation at L4-L5, it decreases by more than 4% compared with the intact condition. All the injured conditions including disc injury and ligament injury decrease the resonant frequency of the spine. Due to the denucleation at L4-L5 the anteroposterior displacements of the vertebrae from L2 to L5 decrease and the vertical displacements of the vertebrae from L1 to L4 increase under vibration. The denucleation also decreases the rotational deformations of the vertebrae from L1 to L5. The material property sensitivity analysis shows intervertebral discs have a dominating effect on variation of vertical resonant frequency of the spine. The denucleation may decrease cushioning effects of adjacent motion segments at the injured level under vibration. The injured condition may increase the vertical displacement amplitudes of the spine above the injured level. All the injured conditions may decrease the resonant frequency of the spine system.

  13. Evaluation of nuclear magnetic resonance spectroscopy variability

    Energy Technology Data Exchange (ETDEWEB)

    Barreto, Felipe Rodrigues; Salmon, Carlos Ernesto Garrido, E-mail: garrido@ffclrp.usp.br [Universidade de Sao Paulo (FFCLRP/USP), Ribeirao Preto, SP (Brazil). Fac. de Filisofia, Ciencias e Letras; Otaduy, Maria Concepcion Garcia [Universidade de Sao Paulo (FAMUS/USP), Sao Paulo, SP (Brazil). Fac. de Medicina. Departamento de Radiologia

    2014-11-01

    Introduction: the intrinsically high sensitivity of Magnetic Resonance Spectroscopy (MRS) causes considerable variability in metabolite quantification. In this study, we evaluated the variability of MRS in two research centers using the same model of magnetic resonance image scanner. Methods: two metabolic phantoms were created to simulate magnetic resonance spectra from in vivo hippocampus. The phantoms were filled with the same basic solution containing the following metabolites: N-acetyl-aspartate, creatine, choline, glutamate, glutamine and inositol. Spectra were acquired over 15 months on 26 acquisition dates, resulting in a total of 130 spectra per center. Results: the phantoms did not undergo any physical changes during the 15-month period. Temporal analysis from both centers showed mean metabolic variations of 3.7% in acquisitions on the same day and of 8.7% over the 15-month period. Conclusion: The low deviations demonstrated here, combined with the high specificity of Magnetic Resonance Spectroscopy, confirm that it is feasible to use this technique in multicenter studies in neuroscience research. (author)

  14. Surface vibrational modes in disk-shaped resonators.

    Science.gov (United States)

    Dmitriev, A V; Gritsenko, D S; Mitrofanov, V P

    2014-03-01

    The natural frequencies and distributions of displacement components for the surface vibrational modes in thin isotropic elastic disks are calculated. In particular, the research is focused on even solutions for low-lying resonant vibrations with large angular wave numbers. Several families of modes are found which are interpreted as modified surface modes of an infinitely long cylinder and Lamb modes of a plate. The results of calculation are compared with the results of the experimental measurements of vibrational modes generated by means of resonant excitation in duraluminum disk with radius of ≈90 mm and thickness of 16 mm in the frequency range of 130-200 kHz. An excellent agreement between the calculated and measured frequencies is found. Measurements of the structure of the resonant peaks show splitting of some modes. About a half of the measured modes has splitting Δfsplit/fmode at the level of the order of 10(-5). The Q-factors of all modes measured in vacuum lie in the interval (2…3)×10(5). This value is typical for duraluminum mechanical resonators in the ultrasonic frequency range. Copyright © 2013 Elsevier B.V. All rights reserved.

  15. Internal resonance and low frequency vibration energy harvesting

    Science.gov (United States)

    Yang, Wei; Towfighian, Shahrzad

    2017-09-01

    A nonlinear vibration energy harvester with internal resonance is presented. The proposed harvester consists of two cantilevers, each with a permanent magnet on its tip. One cantilever has a piezoelectric layer at its base. When magnetic force is applied this two degrees-of-freedom nonlinear vibration system shows the internal resonance phenomenon that broadens the frequency bandwidth compared to a linear system. Three coupled partial differential equations are obtained to predict the dynamic behavior of the nonlinear energy harvester. The perturbation method of multiple scales is used to solve equations. Results from experiments done at different vibration levels with varying distances between the magnets validate the mathematical model. Experiments and simulations show the design outperforms the linear system by doubling the frequency bandwidth. Output voltage for frequency response is studied for different system parameters. The optimal load resistance is obtained for the maximum power in the internal resonance case. The results demonstrate that a design combining internal resonance and magnetic nonlinearity improves the efficiency of energy harvesting.

  16. Drug–excipient interactions in ketoprofen: A vibrational spectroscopy study

    OpenAIRE

    Carvalho, L. A. E. Batista de; Marques, M. Paula M.; Tomkinson, John

    2006-01-01

    Ketoprofen (3-benzoyl-alpha-methylbenzeneacetic acid) is a widely used nonsteroidal anti-inflammatory drug (NSAID), always administered in the form of drug-excipient physical mixtures (PMs). The occurrence of possible interactions between ketoprofen and two commonly used excipients - lactose (LAC) and polyvinylpyrrolidone (PVP) - was evaluated, through vibrational spectroscopy techniques [both Raman and Inelastic Neutron Scattering (INS)]. Spectral evidence of drug:excipient close contacts, w...

  17. Spinning optical resonator sensor for torsional vibrational applications measurements

    Science.gov (United States)

    Ali, Amir R.; Gatherer, Andrew; Ibrahim, Mariam S.

    2016-03-01

    Spinning spherical resonators in the torsional vibrational applications could cause a shift in its whispering gallery mode (WGM). The centripetal force acting on the spinning micro sphere resonator will leads to these WGM shifts. An analysis and experiment were carried out in this paper to investigate and demonstrate this effect using different polymeric resonators. In this experiment, centripetal force exerted by the DC-Motor on the sphere induces an elastic deformation of the resonator. This in turn induces a shift in the whispering gallery modes of the sphere resonator. Materials used for the sphere are polydimethylsiloxane (PDMS 60:1 where 60 parts base silicon elastomer to 1 part polymer curing agent by volume) with shear modulus (G≍1kPa), (PDMS 10:1) with shear modulus (G≍300kPa), polymethylmethacrylate (PMMA, G≍2.6×109GPa) and silica (G≍3×1010 GPa). The sphere size was kept constant with 1mm in diameter for all above materials. The optical modes of the sphere exit using a tapered single mode optical fiber that is coupled to a distributed feedback laser. The transmission spectrum through the fiber is monitored to detect WGM shifts. The results showed the resonators with smaller shear modulus G experience larger WGM shift due to the larger mechanical deformation induced by the applied external centripetal force. Also, the results show that angular velocity sensors used in the torsional vibrational applications could be designed using this principle.

  18. Assessment of trabecular bone tissue elasticity with resonant ultrasound spectroscopy.

    Science.gov (United States)

    Daoui, H; Cai, X; Boubenider, F; Laugier, P; Grimal, Q

    2017-10-01

    The material properties of the trabeculae (tissue-level properties), together with the trabecular architecture and the bone volume fraction determine the apparent millimetre-scale bone mechanical properties. We present a novel method to measure trabecular tissue elastic modulus Et using resonant ultrasound spectroscopy (RUS). The first mechanical resonance frequency fe of a freestanding cuboid specimen is measured and used to back-calculate Et. The steps of the back-calculation are (1) the apparent stiffness tensors C(Et˜) is computed using micro-finite elements for a set of trial values of tissue Young's modulus Et˜ based on the computed tomography image of the specimen; (2) the modeled free-vibration resonance frequencies fm(Et˜) of the specimen is calculated with the Rayleigh-Ritz method using C(Et˜); (3) finally, Et is obtained by interpolation using fe and fm(Et˜). Four bovine bone specimens were tested (nominal size 5×6 ×6mm3). Average (standard deviation) of Et was 13.12 (1.06)GPa. The measurement of a single resonance frequency enabled an estimation of tissue elasticity in line with available data. RUS is a non destructive technique relatively easy to implement compared to traditional mechanical testing. The novel method could contribute to a better documentation of bone tissue elasticity which is an important parameter of micro-finite element analyses for the clinical assessment of bone strength. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. Resonance-Enhanced Excited-State Raman Spectroscopy of Conjugated Thiophene Derivatives: Combining Experiment with Theory

    Science.gov (United States)

    Barclay, Matthew S.; Quincy, Timothy J.; Caricato, Marco; Elles, Christopher G.

    2017-06-01

    Resonance-enhanced Femtosecond Stimulated Raman Spectroscopy (FSRS) is an ultrafast experimental method that allows for the study of excited-state structural behaviors, as well as the characterization of higher electronically excited states accessible through the resonant conditions of the observed vibrations. However, interpretation of the experiment is difficult without an accurate vibrational assignment of the resonance-enhanced spectra. We therefore utilize simulations of off-resonant excited-state Raman spectra, in which we employ a numerical derivative of the analytical excited-state polarizabilities along the normal mode displacements, in order to identify and interpret the resonance-enhanced vibrations observed in experiment. We present results for a benchmark series of conjugated organic thiophene derivatives, wherein we have computed the off-resonant excited-state Raman spectra for each molecule and matched it with its resonance-enhanced experimental spectrum. This comparison allows us to successfully identify the vibrational displacements of the observed FSRS bands, as well as validate the accuracy of the theoretical results through an experimental benchmark. The agreement between the experimental and computed results demonstrates that we are able to predict qualitatively accurate excited-state Raman spectra for these conjugated thiophenes, allowing for a more thorough interpretation of excited-state Raman signals at relatively low computational cost.

  20. Vibration of Cracked Circular Plates at Resonance Frequencies

    Science.gov (United States)

    HUANG, CHI-HUNG; MA, CHIEN-CHING

    2000-09-01

    It is well known that the presence of cracks will affect the dynamic characteristics of the vibrating plate. Such a problem is complicated because it combines the field of vibration analysis and fracture mechanics. In this study, an optical system called the AF-ESPI method with the out-of-plane displacement measurement is employed to investigate the vibration characteristics of a free circular plate with a radial crack emanating from the edge. The boundary conditions along the circular edge are free. As compared with the film recording and optical reconstruction procedures used for holographic interferometry, the interferometric fringes of AF-ESPI are produced instantly by a video recording system. Based on the fact that clear fringe patterns will appear only at resonant frequencies, both resonant frequencies and corresponding mode shapes can be obtained experimentally at the same time by the proposed AF-ESPI method. Numerical finite element calculations are also performed and the results are compared with the experimental measurements. Good agreements are obtained for both results. The vibrating mode shapes obtained in this study can be classified into two types, symmetric and antisymmetric modes with respect to the crack line. The influence of crack length on resonant frequencies is also investigated in terms of the dimensionless frequency parameter (λ2) versus crack length ratio (a/D). We find that if the crack face displacement is out of phase, i.e., the antisymmetric type, a large value of stress intensity factor may be induced and the cracked circular plate will be dangerous, from the fracture mechanics point of view. However, there are some resonant frequencies for which the crack face displacements are completely in phase, i.e., the symmetric type, which yields a zero stress intensity factor and the cracked plate will be safe.

  1. Magnetic resonance spectroscopy of the human brain

    Science.gov (United States)

    Strózik-Kotlorz, D.

    2014-01-01

    I give a brief description of the magnetic resonance spectroscopy (MRS) in the human brain examinations. MRS allows a noninvasive chemical analysis of the brain using a standard high field MR system. Nowadays, the dominant form of MR brain spectroscopy is proton spectroscopy. Two main techniques of MRS, which utilize the chemical shift of metabolites in the external magnetic field, are SVS (single voxel) and CSI (single slice). The major peaks in the spectrum of a normal brain include NAA, Cr, Cho and m-Ins, which are neuronal, energetic, membrane turnover and glial markers, respectively. In disease, two pathological metabolites can be found in the brain spectra: Lac, which is end product of anaerobic glycolysis and Lip, which is a marker of membrane breakdown, occurring in necrosis. The common way to analyze clinical spectra is to determine metabolite ratios, e.g. NAA/Cr, Cho/Cr, Cho/NAA. This analysis permits a safe and noninvasive examination of the brain tissue as each disease state has its own characteristic spectroscopic image. MRS is a valuable diagnostic tool in such clinical applications as detecting brain tumors and differentiating tumors from inflammatory and infectious processes. Proton MRS is also very helpful in diagnostic of ischemic lesions, Alzheimer's disease and hepatic encephalopathy. The MRS brain spectra should always be correlated with the Magnetic Resonance Imaging (MRI) results and alone cannot make neurological diagnosis.

  2. Breast Tissue Metabolism by Magnetic Resonance Spectroscopy.

    Science.gov (United States)

    Jagannathan, Naranamangalam R; Sharma, Uma

    2017-06-07

    Metabolic alterations are known to occur with oncogenesis and tumor progression. During malignant transformation, the metabolism of cells and tissues is altered. Cancer metabolism can be studied using advanced technologies that detect both metabolites and metabolic activities. Identification, characterization, and quantification of metabolites (metabolomics) are important for metabolic analysis and are usually done by nuclear magnetic resonance (NMR) or by mass spectrometry. In contrast to the magnetic resonance imaging that is used to monitor the tumor morphology during progression of the disease and during therapy, in vivo NMR spectroscopy is used to study and monitor tumor metabolism of cells/tissues by detection of various biochemicals or metabolites involved in various metabolic pathways. Several in vivo, in vitro and ex vivo NMR studies using ¹H and 31P magnetic resonance spectroscopy (MRS) nuclei have documented increased levels of total choline containing compounds, phosphomonoesters and phosphodiesters in human breast cancer tissues, which is indicative of altered choline and phospholipid metabolism. These levels get reversed with successful treatment. Another method that increases the sensitivity of substrate detection by using nuclear spin hyperpolarization of 13C-lableled substrates by dynamic nuclear polarization has revived a great interest in the study of cancer metabolism. This review discusses breast tissue metabolism studied by various NMR/MRS methods.

  3. Breast Tissue Metabolism by Magnetic Resonance Spectroscopy

    Directory of Open Access Journals (Sweden)

    Naranamangalam R. Jagannathan

    2017-06-01

    Full Text Available Metabolic alterations are known to occur with oncogenesis and tumor progression. During malignant transformation, the metabolism of cells and tissues is altered. Cancer metabolism can be studied using advanced technologies that detect both metabolites and metabolic activities. Identification, characterization, and quantification of metabolites (metabolomics are important for metabolic analysis and are usually done by nuclear magnetic resonance (NMR or by mass spectrometry. In contrast to the magnetic resonance imaging that is used to monitor the tumor morphology during progression of the disease and during therapy, in vivo NMR spectroscopy is used to study and monitor tumor metabolism of cells/tissues by detection of various biochemicals or metabolites involved in various metabolic pathways. Several in vivo, in vitro and ex vivo NMR studies using 1H and 31P magnetic resonance spectroscopy (MRS nuclei have documented increased levels of total choline containing compounds, phosphomonoesters and phosphodiesters in human breast cancer tissues, which is indicative of altered choline and phospholipid metabolism. These levels get reversed with successful treatment. Another method that increases the sensitivity of substrate detection by using nuclear spin hyperpolarization of 13C-lableled substrates by dynamic nuclear polarization has revived a great interest in the study of cancer metabolism. This review discusses breast tissue metabolism studied by various NMR/MRS methods.

  4. Breast Tissue Metabolism by Magnetic Resonance Spectroscopy

    Science.gov (United States)

    Jagannathan, Naranamangalam R.; Sharma, Uma

    2017-01-01

    Metabolic alterations are known to occur with oncogenesis and tumor progression. During malignant transformation, the metabolism of cells and tissues is altered. Cancer metabolism can be studied using advanced technologies that detect both metabolites and metabolic activities. Identification, characterization, and quantification of metabolites (metabolomics) are important for metabolic analysis and are usually done by nuclear magnetic resonance (NMR) or by mass spectrometry. In contrast to the magnetic resonance imaging that is used to monitor the tumor morphology during progression of the disease and during therapy, in vivo NMR spectroscopy is used to study and monitor tumor metabolism of cells/tissues by detection of various biochemicals or metabolites involved in various metabolic pathways. Several in vivo, in vitro and ex vivo NMR studies using 1H and 31P magnetic resonance spectroscopy (MRS) nuclei have documented increased levels of total choline containing compounds, phosphomonoesters and phosphodiesters in human breast cancer tissues, which is indicative of altered choline and phospholipid metabolism. These levels get reversed with successful treatment. Another method that increases the sensitivity of substrate detection by using nuclear spin hyperpolarization of 13C-lableled substrates by dynamic nuclear polarization has revived a great interest in the study of cancer metabolism. This review discusses breast tissue metabolism studied by various NMR/MRS methods. PMID:28590405

  5. Enhanced Vibrational Spectroscopies as Tools for Small Molecule Biosensing

    Directory of Open Access Journals (Sweden)

    Souhir Boujday

    2015-08-01

    Full Text Available In this short summary we summarize some of the latest developments in vibrational spectroscopic tools applied for the sensing of (small molecules and biomolecules in a label-free mode of operation. We first introduce various concepts for the enhancement of InfraRed spectroscopic techniques, including the principles of Attenuated Total Reflection InfraRed (ATR-IR, (phase-modulated InfraRed Reflection Absorption Spectroscopy (IRRAS/PM-IRRAS, and Surface Enhanced Infrared Reflection Absorption Spectroscopy (SEIRAS. Particular attention is put on the use of novel nanostructured substrates that allow for the excitation of propagating and localized surface plasmon modes aimed at operating additional enhancement mechanisms. This is then be complemented by the description of the latest development in Surface- and Tip-Enhanced Raman Spectroscopies, again with an emphasis on the detection of small molecules or bioanalytes.

  6. Communication: atomic force detection of single-molecule nonlinear optical vibrational spectroscopy.

    Science.gov (United States)

    Saurabh, Prasoon; Mukamel, Shaul

    2014-04-28

    Atomic Force Microscopy (AFM) allows for a highly sensitive detection of spectroscopic signals. This has been first demonstrated for NMR of a single molecule and recently extended to stimulated Raman in the optical regime. We theoretically investigate the use of optical forces to detect time and frequency domain nonlinear optical signals. We show that, with proper phase matching, the AFM-detected signals closely resemble coherent heterodyne-detected signals. Applications are made to AFM-detected and heterodyne-detected vibrational resonances in Coherent Anti-Stokes Raman Spectroscopy (χ((3))) and sum or difference frequency generation (χ((2))).

  7. Electronic and vibrational spectroscopy and vibrationally mediated photodissociation of V+(OCO).

    Science.gov (United States)

    Citir, Murat; Altinay, Gokhan; Metz, Ricardo B

    2006-04-20

    Electronic spectra of gas-phase V+(OCO) are measured in the near-infrared from 6050 to 7420 cm(-1) and in the visible from 15,500 to 16,560 cm(-1), using photofragment spectroscopy. The near-IR band is complex, with a 107 cm(-1) progression in the metal-ligand stretch. The visible band shows clearly resolved vibrational progressions in the metal-ligand stretch and rock, and in the OCO bend, as observed by Brucat and co-workers. A vibrational hot band gives the metal-ligand stretch frequency in the ground electronic state nu3'' = 210 cm(-1). The OCO antisymmetric stretch frequency in the ground electronic state (nu1'') is measured by using vibrationally mediated photodissociation. An IR laser vibrationally excites ions to nu1'' = 1. Vibrationally excited ions selectively dissociate following absorption of a second, visible photon at the nu1' = 1 CO2, due to interaction with the metal. Larger blue shifts observed for complexes with fewer ligands agree with trends seen for larger V+(OCO)n clusters.

  8. Magnetic resonance spectroscopy studies in migraine

    Energy Technology Data Exchange (ETDEWEB)

    Montagna, P.; Cortelli, P.; Barbiroli, B. (Inst. of Medical Pathology, Univ. of Bologna (Italy))

    1994-06-01

    The authors describe the method of [sup 31]phosphorus magnetic resonance spectroscopy and review the results when it is applied to the study of brain and muscle energy metabolism in migraine subjects. Brain energy metabolism appears to be abnormal in all major subtypes of migraine when measured both during and between attacks. Impaired energy metabolism is also documented in skeletal muscle. It is suggested that migraine is associated with a generalized disorder of mitochondrial oxidative phosphorylation and that this may constitute a threshold for the triggering of migraine attacks. 47 refs., 10 figs., 3 tabs.

  9. Role of proton magnetic resonance spectroscopy in diagnosis of ...

    African Journals Online (AJOL)

    Magnetic resonance (MR) imaging was performed at 1.5 Tesla MR system using a standard head coil. Imaging included conventional MRI and proton magnetic resonance spectroscopy. Proton magnetic resonance spectroscopy was done using either single or multi-voxel technique. Surgical biopsy was then performed to ...

  10. Analysis on Non-Resonance Standing Waves and Vibration Tracks of Strings

    Science.gov (United States)

    Fang, Tian-Shen

    2007-01-01

    This paper presents an experimental technique to observe the vibration tracks of string standing waves. From the vibration tracks, we can analyse the vibration directions of harmonic waves. For the harmonic wave vibrations of strings, when the driving frequency f[subscript s] = Nf[subscript n] (N = 1, 2, 3, 4,...), both resonance and non-resonance…

  11. Some Transverse Resonant Vibration Characteristics of Wire Rope with Application to Flow-Induced Cable Vibrations

    Science.gov (United States)

    1974-12-10

    A cabhle in tOw second mode We will use the approach developed by Murthy and Ramakrishna 181 to determine tie stretching contril )ution for the...resonantly vibrating wire. From that paper, the damping quality factor, Q = 27/T , of the first four modes of a piano wire yields essentially the same value...when divided by the corresponding resonant frequency. Both the quality factor Q and the quotient Q/f 21/6f are listed in Table 3 for comparison

  12. Time-resolved vibrational spectroscopy of a molecular shuttle.

    Science.gov (United States)

    Panman, Matthijs R; Bodis, Pavol; Shaw, Danny J; Bakker, Bert H; Newton, Arthur C; Kay, Euan R; Leigh, David A; Buma, Wybren Jan; Brouwer, Albert M; Woutersen, Sander

    2012-02-14

    Time-resolved vibrational spectroscopy is used to investigate the inter-component motion of an ultraviolet-triggered two-station molecular shuttle. The operation cycle of this molecular shuttle involves several intermediate species, which are observable in the amide I and amide II regions of the mid-IR spectrum. Using ab initio calculations on specific parts of the rotaxane, and by comparing the transient spectra of the normal rotaxane with that of the N-deuterated version, we can assign the observed vibrational modes of each species occurring during the shuttling cycle in an unambiguous way. The complete time- and frequency-dependent data set is analyzed using singular value decomposition (SVD). Using a kinetic model to describe the time-dependent concentrations of the transient species, we derive the absorption spectra associated with each stage in the operation cycle of the molecular shuttle, including the recombination of the charged species.

  13. Molecular symmetry group analysis of the low-wavenumber torsions and vibration-torsions in the S1 state and ground state cation of p-xylene: An investigation using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy.

    Science.gov (United States)

    Gardner, Adrian M; Tuttle, William D; Groner, Peter; Wright, Timothy G

    2017-03-28

    For the first time, a molecular symmetry group (MSG) analysis has been undertaken in the investigation of the electronic spectroscopy of p-xylene (p-dimethylbenzene). Torsional and vibration-torsional (vibtor) levels in the S1 state and ground state of the cation of p-xylene are investigated using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy. In the present work, we concentrate on the 0-350 cm-1 region, where there are a number of torsional and vibtor bands and we discuss the assignment of this region. In Paper II [W. D. Tuttle et al., J. Chem. Phys. 146, 124309 (2017)], we examine the 350-600 cm-1 region where vibtor levels are observed as part of a Fermi resonance. The similarity of much of the observed spectral activity to that in the related substituted benzenes, toluene and para-fluorotoluene, is striking, despite the different symmetries. The discussion necessitates a consideration of the MSG of p-xylene, which has been designated G72, but we shall also designate [{3,3}]D2h and we include the symmetry operations, character table, and direct product table for this. We also discuss the symmetries of the internal rotor (torsional) levels and the selection rules for the particular electronic transition of p-xylene investigated here.

  14. Magnetic resonance spectroscopy in cancer diagnostics

    Directory of Open Access Journals (Sweden)

    Ana Margarida Abrantes

    2011-12-01

    Full Text Available Magnetic resonance spectroscopy (MRS is one of the most powerful analytical techniques, being frequently used to derive physical, chemical, electronic, and structural information about molecules. Considering its potentialities and its evolution as cell/tissue response predictor, it can be used to detect changes in the tumor pathophysiology before, during, and after treatment. Of particular relevance to this analysis, due to its higher sensitivity, is proton magnetic resonance spectroscopy (1H-MRS either applied directly in vivo or by using tumor biopsies and high-rotation magic angle spinning (HRMAS. Several metabolites have been quantified in several tumors, including creatine and phosphocreatine, choline, lactate and myoinositol, and used for distinguishing different cancer types. Several advantages characterize this technique including swiftness and ability to support the characterization of tumoral lesions on the basis of their biochemical composition, which may provide additional diagnostic and prognostic information as an adjunct to routine histological assessment. Many tumors have already been studied by 1H-MRS, and there is growing interest in studying others in order to establish extended metabolite databases which could help in their identification and characterization.

  15. Historical survey of resonance ionization spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Hurst, G.S.

    1984-04-01

    We have recently celebrated the 10th birthday of Resonance Ionization Spectroscopy (RIS), and this seems an appropriate time to review the history of its development. Basically, RIS is a photophysics process in which tunable light sources are used to remove a valence electron from an atom of selected atomic number, Z. If appropriate lasers are used as the light source, one electron can be removed from each atom of the selected Z in the laser pulse. This implies that RIS can be a very efficient, as well as selective, ionization process. In what we normally call RIS, laser schemes are employed which preserve both of these features. In contrast, multiphoton ionization (MPI) is more general, although not necessarily Z selective or very efficient because resonances are often not used. Early research completed in the USSR and described as selective two-step photoionization, employed resonances to ionize the rubidium atom and served to guide work on laser isotope separation. 29 references, 8 figures.

  16. A Novel Vibration Mode Testing Method for Cylindrical Resonators Based on Microphones

    Directory of Open Access Journals (Sweden)

    Yongmeng Zhang

    2015-01-01

    Full Text Available Non-contact testing is an important method for the study of the vibrating characteristic of cylindrical resonators. For the vibratory cylinder gyroscope excited by piezo-electric electrodes, mode testing of the cylindrical resonator is difficult. In this paper, a novel vibration testing method for cylindrical resonators is proposed. This method uses a MEMS microphone, which has the characteristics of small size and accurate directivity, to measure the vibration of the cylindrical resonator. A testing system was established, then the system was used to measure the vibration mode of the resonator. The experimental results show that the orientation resolution of the node of the vibration mode is better than 0.1°. This method also has the advantages of low cost and easy operation. It can be used in vibration testing and provide accurate results, which is important for the study of the vibration mode and thermal stability of vibratory cylindrical gyroscopes.

  17. An approach to compatible multiple nonlinear vibrational spectroscopy measurements using a commercial sum frequency generation system.

    Science.gov (United States)

    Ye, Shuji; Wei, Feng

    2011-06-21

    In this paper, we designed a compatible multiple nonlinear vibrational spectroscopy system that can be used for recording infrared-visible sum frequency generation vibrational spectra (SFG) and infrared-infrared-visible three-pump-field four-wave-mixing (IIV-TPF-FWM) spectra using a commercial EKSPLA SFG system. This is the first time IIV-TPF-FWM signals were obtained using picosecond laser pulses. We have applied this compatible system to study the surface and vibrational structures of riboflavin molecules (also known as vitamin B2). The SFG spectra of eight polarization combinations have non-vanishing signals. The signals with incoming s-polarized IR are relatively weaker than the signals with incoming p-polarized IR. Under the double resonant conditions, the SFG signals of the conjugated tricyclic ring are greatly enhanced. For the IIV-TPF-FWM spectra with incoming p-polarized IR, only the sspp and pppp polarization combinations have non-vanishing signals. The IIV-TPF-FWM spectra show a very strong peak at 1585 cm(-1) that is mainly dominated by the N(5)-C(4a) stretch. The method developed in this study will be helpful for researchers, either using a home-built or commercial (EKSPLA) SFG system, to obtain independent and complementary measurements for SFG spectroscopy and more detailed structural information of interfacial molecules.

  18. Chemometrics applied to vibrational spectroscopy: overview, challenges and pitfalls

    Energy Technology Data Exchange (ETDEWEB)

    Haaland, D.M.

    1996-10-01

    Chemometric multivariate calibration methods are rapidly impacting quantitative infrared spectroscopy in many positive ways. The combination of vibrational spectroscopy and chemometrics has been used by industry for quality control and process monitoring. The growth of these methods has been phenomenal in the past decade. Yet, as with any new technology, there are growing pains. The methods are so powerful at finding correlations in the data, that when used without great care they can readily yield results that are not valid for the analysis of future unknown samples. In this paper, the power of the multivariate calibration methods is discussed while pointing out common pitfalls and some remaining challenges that may slow the implementation of chemometrics in research and industry.

  19. Terahertz mechanical vibrations in lysozyme: Raman spectroscopy vs modal analysis

    Science.gov (United States)

    Carpinteri, Alberto; Lacidogna, Giuseppe; Piana, Gianfranco; Bassani, Andrea

    2017-07-01

    The mechanical behaviour of proteins is receiving an increasing attention from the scientific community. Recently it has been suggested that mechanical vibrations play a crucial role in controlling structural configuration changes (folding) which govern proteins biological function. The mechanism behind protein folding is still not completely understood, and many efforts are being made to investigate this phenomenon. Complex molecular dynamics simulations and sophisticated experimental measurements are conducted to investigate protein dynamics and to perform protein structure predictions; however, these are two related, although quite distinct, approaches. Here we investigate mechanical vibrations of lysozyme by Raman spectroscopy and linear normal mode calculations (modal analysis). The input mechanical parameters to the numerical computations are taken from the literature. We first give an estimate of the order of magnitude of protein vibration frequencies by considering both classical wave mechanics and structural dynamics formulas. Afterwards, we perform modal analyses of some relevant chemical groups and of the full lysozyme protein. The numerical results are compared to experimental data, obtained from both in-house and literature Raman measurements. In particular, the attention is focused on a large peak at 0.84 THz (29.3 cm-1) in the Raman spectrum obtained analyzing a lyophilized powder sample.

  20. Cryogenic Vibrational Spectroscopy Provides Unique Fingerprints for Glycan Identification

    Science.gov (United States)

    Masellis, Chiara; Khanal, Neelam; Kamrath, Michael Z.; Clemmer, David E.; Rizzo, Thomas R.

    2017-10-01

    The structural characterization of glycans by mass spectrometry is particularly challenging. This is because of the high degree of isomerism in which glycans of the same mass can differ in their stereochemistry, attachment points, and degree of branching. Here we show that the addition of cryogenic vibrational spectroscopy to mass and mobility measurements allows one to uniquely identify and characterize these complex biopolymers. We investigate six disaccharide isomers that differ in their stereochemistry, attachment point of the glycosidic bond, and monosaccharide content, and demonstrate that we can identify each one unambiguously. Even disaccharides that differ by a single stereogenic center or in the monosaccharide sequence order show distinct vibrational fingerprints that would clearly allow their identification in a mixture, which is not possible by ion mobility spectrometry/mass spectrometry alone. Moreover, this technique can be applied to larger glycans, which we demonstrate by distinguishing isomeric branched and linear pentasaccharides. The creation of a database containing mass, collision cross section, and vibrational fingerprint measurements for glycan standards should allow unambiguous identification and characterization of these biopolymers in mixtures, providing an enabling technology for all fields of glycoscience. [Figure not available: see fulltext.

  1. Comparison of resonance frequencies between normal and tangential vibration modes of graphene-nanoribbon-resonators.

    Science.gov (United States)

    Kwon, Oh Kuen; Hwang, Ho Jung; Park, Jungcheol

    2013-12-01

    We investigate tunable graphene-nanoribbon (GNR)-resonators actuated in the tangential direction, and their properties are compared to those actuated in the normal direction, via classical molecular dynamics simulations. These GNR-resonators can be tuned both by the initial strain and the gate. The relationships between the frequency-versus-gate and the initial strain in this work are in good agreement with those in previous experimental works. With increasing initial strain, the resonance frequencies are greatly upshifted, whereas the tunable ranges in frequency are greatly decreased. The tunability in the dynamic operating range decreases with increasing initial strain. For very small strains, the GNR-resonators have large dynamic operating ranges in the normal vibration mode, and for large strains, the GNR-resonators have higher operating frequencies in the tangential vibration mode. The resonance frequencies are estimated by a classical continuum model, with tension acting on the GNR-resonators consisting of both initial tension by initial strain and induced tension by gate actuating.

  2. Acoustic properties of novel materials using resonant ultrasound spectroscopy

    Science.gov (United States)

    Pestka, Kenneth A., II

    Resonant Ultrasound Spectroscopy (RUS) is a relatively new acoustic method capable of determining an object's elastic tensor through observation of the object's normal modes of free vibration. This work describes the acoustic properties and characterization of five different novel materials using the RUS technique. The elastic constants of thin film magnesium diboride (MgB2), a Bardeen Cooper Schrieffer (BCS) type superconductor, were measured for the first time and are significantly different from theoretical bulk calculations indicating the presence of strain induced effects. The resonant spectra of arbitrarily shaped bulk magnesium diboride samples were measured and the subsequent investigation, which included Finite Element Analysis (FEA), demonstrated that the samples were not uniform single crystals. In addition to the superconductor MgB2, several other unusual materials were investigated; the elastic constants of thin film columnar silicon carbide were measured to assess changes in material elasticity due to thin film growth mechanisms, the elastic constants of the biological material human dentin were measured to assess variation in elastic constants due to age of the sample donor, the complete elastic tensor of bulk gadolinium scandate (GdScO 3) was measured and sound speeds determined to evaluate applications in acoustic cavity design, and the bulk acoustic sound speed of the colossal magnetoresistant material La0.7Ca0.3MnO3 was determined via RUS for comparison with recently available sound speed measurements obtained using optical pulse methods.

  3. Resonant Raman spectroscopy of twisted multilayer graphene

    Science.gov (United States)

    Wu, Jiang-Bin; Zhang, Xin; Ijäs, Mari; Han, Wen-Peng; Qiao, Xiao-Fen; Li, Xiao-Li; Jiang, De-Sheng; Ferrari, Andrea C.; Tan, Ping-Heng

    2014-11-01

    Graphene and other two-dimensional crystals can be combined to form various hybrids and heterostructures, creating materials on demand with properties determined by the interlayer interaction. This is the case even for a single material, where multilayer stacks with different relative orientation have different optical and electronic properties. Probing and understanding the interface coupling is thus of primary importance for fundamental science and applications. Here we study twisted multilayer graphene flakes with multi-wavelength Raman spectroscopy. We find a significant intensity enhancement of the interlayer coupling modes (C peaks) due to resonance with new optically allowed electronic transitions, determined by the relative orientation of the layers. The interlayer coupling results in a Davydov splitting of the C peak in systems consisting of two equivalent graphene multilayers. This allows us to directly quantify the interlayer interaction, which is much smaller compared with Bernal-stacked interfaces. This paves the way to the use of Raman spectroscopy to uncover the interface coupling of two-dimensional hybrids and heterostructures.

  4. Resonance tracking and vibration stablilization for high power ultrasonic transducers.

    Science.gov (United States)

    Kuang, Y; Jin, Y; Cochran, S; Huang, Z

    2014-01-01

    Resonant frequency shift and electrical impedance variation are common phenomena in the application of high power ultrasonic transducers, e.g. in focused ultrasound surgery and in cutting. They result in low power efficiency and unstable vibration amplitude. To solve this problem, a driving and measurement system has been developed to track the resonance of high power transducers and to stabilise their vibration velocity. This has the ability to monitor the operating and performance parameters of the ultrasonic transducers in real time. The configuration of the system, with its control algorithm implemented in LabVIEW (National Instruments, Newbury, UK), ensures flexibility to suit different transducers and load conditions. In addition, with different programs, it can be utilised as a high power impedance analyser or an instantaneous electrical power measurement system for frequencies in the MHz range. The effectiveness of this system has been demonstrated in detailed studies. With it, high transducer performance at high power can be achieved and monitored in real time. Copyright © 2013. Published by Elsevier B.V.

  5. Unusual Synthetic Pathway for an {Fe(NO)2}9 Dinitrosyl Iron Complex (DNIC) and Insight into DNIC Electronic Structure via Nuclear Resonance Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Speelman, Amy L.; Zhang, Bo; Silakov, Alexey; Skodje, Kelsey M.; Alp, E. Ercan; Zhao, Jiyong; Hu, Michael Y.; Kim, Eunsuk; Krebs, Karsten; Lehnert, Nicolai

    2016-06-06

    Dinitrosyl iron complexes (DNICs) are among the most abundant NO-derived cellular species. Monomeric DNICs can exist in the {Fe(NO)2}9 or {Fe(NO)2}10 oxidation state (in the Enemark -Feltham notation). However, experimental studies of analogous DNICs in both oxidation states are rare, which prevents a thorough understanding of the di ff erences in the electronic structures of these species. Here, the {Fe(NO)2}9 DNIC [Fe(dmp)(NO)2](OTf) ( 1 ; dmp = 2,9-dimethyl-1,10- phenanthroline) is synthesized from a ferrous precursor via an unusual pathway, involving disproportionation of an {FeNO}7 complex to yield the {Fe(NO)2}9 DNIC and a ferric species, which is subsequently reduced by NO gas to generate a ferrous complex that re-enters the reaction cycle. In contrast to most {Fe(NO)2}9 DNICs with neutral N-donor ligands, 1 exhibits high solution stability and can be characterized structurally and spectroscopically. Reduction of 1 yields the corresponding {Fe(NO)2}10 DNIC [Fe(dmp)(NO)2](2). The Mo ssbauer isomer shift of 2 is 0.08 mm/s smaller than that of 1 , which indicates that the iron center is slightly more oxidized in the reduced complex. The nuclear resonance vibrational spectra (NRVS) of 1 and 2 are distinct and provide direct experimental insight into di ff erences in bonding in these complexes. In particular, the symmetric out-of-plane Fe -N - O bending mode is shifted to higher energy by 188 cm-1 in 2 in comparison to 1 . Using quantum chemistry centered normal coordinate analysis (QCC-NCA), this is shown to arise from an increase in Fe - NO bond order and a sti ff ening of the Fe(NO)2 unit upon reduction of 1 to 2 . DFT calculations demonstrate that the changes in bonding arise from an iron- centered reduction which leads to a distinct increase in Fe - NO π -back-bonding in

  6. Magnetic resonance spectroscopy as a diagnostic modality for carcinoma thyroid

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Nikhil [Department of Surgery, Maulana Azad Medical College, Lok Nayak Hospital, New Delhi (India)], E-mail: nikhil_ms26@yahoo.co.in; Kakar, Arun K. [Department of Surgery, Maulana Azad Medical College, Lok Nayak Hospital, New Delhi (India); Chowdhury, Veena [Department of Radiodiagnosis, Maulana Azad Medical College, Lok Nayak Hospital, New Delhi (India); Gulati, Praveen [MR Centre, A-23 Green Park, New Delhi (India); Shankar, L. Ravi [Department of Radioiodine Uptake and Imaging, Institute of Nucler Medicine and Allied Sciences (INMAS), Timarpur, New Delhi (India); Vindal, Anubhav [Department of Surgery, Maulana Azad Medical College, Lok Nayak Hospital, New Delhi (India)

    2007-12-15

    Aim: The aim of this study was to observe the findings of magnetic resonance spectroscopy of solitary thyroid nodules and its correlation with histopathology. Materials and methods: In this study, magnetic resonance spectroscopy was carried out on 26 patients having solitary thyroid nodules. Magnetic resonance spectroscopy (MRS) was performed on a 1.5 T super conductive system with gradient strength of 33 mTs. Fine needle aspiration cytology was done after MRS. All 26 patients underwent surgery either because of cytopathologically proven malignancy or because of cosmetic reasons. Findings of magnetic resonance spectroscopy were compared with histopathology of thyroid specimens. Results and conclusion: It was seen that presence or absence of choline peak correlates very well with presence or absence of malignant foci with in the nodule (sensitivity = 100%; specificity = 88.88%). These results indicate that magnetic resonance spectroscopy may prove to be an useful diagnostic modality for carcinoma thyroid.

  7. Neutron resonance spectroscopy at n-TOF at CERN

    Energy Technology Data Exchange (ETDEWEB)

    Gunsing, F.; Abbondanno, U.; Aerts, G.; Alvarez, H.; Alvarez-Velarde, F.; Andriamonje, S.; Andrzejewski, J.; Assimakopoulos, P.; Audouin, L.; Badurek, G.; Baumann, P.; Becvar, F.; Berthoumieux, E.; Calvino, F.; Calviani, M.; Cano-Ott, D.; Capote, R.; Carrapic, C.; Cennini, P.; Chepel, V.; Chiaveri, E.; Colonna, N.; Cortes, G.; Couture, A.; Cox, J.; Dahlfors, M.; David, S.; Dillmann, I.; Domingo-Pardo, C.; Dridi, W.; Duran, I.; Eleftheriadis, C.; Embid-Segura, M.; Ferrant, L.; Ferrari, A.; Ferreira-Marques, R.; Fujii, K.; Furman, W.; Goncalves, I.; Gonzalez-Romero, E.; Gramegna, F.; Guerrero, C.; Haas, B.; Haight, R.; Heil, M.; Herrera-Martinez, A.; Igashira, M.; Jericha, E.; Kappeler, F.; Kadi, Y.; Karadimos, D.; Karamanis, D.; Kerveno, M.; Koehler, P.; Kossionides, E.; Krticka, M.; Lampoudis, C.; Leeb, H.; Lindote, A.; Lopes, I.; Lozano, M.; Lukic, S.; Marganiec, J.; Marrone, S.; Martinez, T.; Massimi, C.; Mastinu, P.; Mengoni, A.; Milazzo, P.M.; Moreau, C.; Mosconi, M.; Neves, F.; Oberhummer, H.; O' Brien, S.; Pancin, J.; Papachristodoulou, C.; Papadopoulos, C.; Paradela, C.; Patronis, N.; Pavlik, A.; Pavlopoulos, P.; Perrot, L.; Pigni, M.T.; Plag, R.; Plompen, A.; Plukis, A.; Poch, A.; Praena, J.; Pretel, C.; Quesada, J.; Rauscher, T.; Reifarth, R.; Rubbia, C.; Rudolf, G.; Rullhusen, P.; Salgado, J.; Santos, C.; Sarchiapone, L.; Savvidis, I.; Stephan, C.; Tagliente, G.; Tain, J.L.; Tassan-Got, L.; Tavora, L.; Terlizzi, R.; Vannini, G.; Vaz, P.; Ventura, A.; Villamarin, D.; Vincente, M.C.; Vlachoudis, V.; Vlastou, R.; Voss, F.; Walter, S.; Wiescher, M.; Wisshak, K

    2008-07-01

    Neutron resonance spectroscopy plays an important role in the investigation of neutron induced reaction cross sections and nuclear structure in the MeV excitation range. Neutron time-of-flight facilities are the most used installations to explore neutron resonances. In this paper we describe the basic features of neutron resonance spectroscopy together with recent results from the time-of-flight facility n-TOF at CERN. (authors)

  8. All-Semiconductor Plasmonic Resonator for Surface-Enhanced Infrared Absorption Spectroscopy

    Directory of Open Access Journals (Sweden)

    Wei Wei

    2017-01-01

    Full Text Available Infrared absorption spectroscopy remains a challenge due to the weak light-matter interaction between micron-wavelengthed infrared light and nano-sized molecules. A highly doped semiconductor supports intrinsic plasmon modes at infrared frequencies, and is compatible with the current epitaxial growth processing, which makes it promising for various applications. Here, we propose an all-semiconductor plasmonic resonator to enhance the infrared absorption of the adsorbed molecules. An optical model is employed to investigate the effect of structural parameters on the spectral features of the resonator and the enhanced infrared absorption characteristics are further discussed. When a molecular layer is deposited upon the resonator, the weak molecular absorption signal can be significantly enhanced. A high enhancement factor of 470 can be achieved once the resonance wavelength of the resonator is overlapped with the desired vibrational mode of the molecules. Our study offers a promising approach to engineering semiconductor optics devices for mid-infrared sensing applications.

  9. Discovery of Cellulose Surface Layer Conformation by Nonlinear Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Libing; Fu, Li; Wang, Hong-fei; Yang, Bin

    2017-03-14

    Significant questions remain with respect to the structure and polymorphs of cellulose. These include the cellulose surface layers and the bulk crystalline core as well as the conformational differences. The Total Internal Reflection Sum Frequency Generation Vibrational Spectroscopy (TIR-SFG-VS) combined with the conventional SFG-VS (non-TIR) can help to resolve these questions by selectively characterizing the molecular structures of surface layers and the crystalline core of cellulose. From the SFG spectra in the C-H and O-H regions, we found that the surface layers of Avicel are essentially amorphous; while the surface layers of Iβ cellulose are crystalline but with different structural and spectroscopic signatures than that of its crystalline core. This work demonstrates the capacity of TIR and Non-TIR SFG-VS tools in selectively studying the structures and polymorphs of cellulose. In addition, these results also suggest that the assignments of major vibrational peaks for cellulose need to be further determined.

  10. Liquid Space Lubricants Examined by Vibrational Micro-Spectroscopy

    Science.gov (United States)

    Street, Kenneth W., Jr.

    2008-01-01

    Considerable effort has been expended to develop liquid lubricants for satellites and space exploration vehicles. These lubricants must often perform under a range of harsh conditions such as vacuum, radiation, and temperature extremes while in orbit or in transit and in extremely dusty environments at destinations such as the Moon and Mars. Historically, oil development was guided by terrestrial application, which did not provide adequate space lubricants. Novel fluids such as the perfluorinated polyethers provided some relief but are far from ideal. With each new fluid proposed to solve one problem, other problems have arisen. Much of the work performed at the National Aeronautics and Space Administration (NASA) Glenn Research Center (GRC) in elucidating the mechanisms by which chemical degradation of space oils occur has been done by vibrational micro-spectroscopic techniques such as infrared and Raman, which this review details. Presented are fundamental lubrication studies as well as actual case studies in which vibrational spectroscopy has led to millions of dollars in savings and potentially prevented loss of mission.

  11. Internal Resonance in a Vibrating Beam: A Zoo of Nonlinear Resonance Peaks.

    Directory of Open Access Journals (Sweden)

    Franco Mangussi

    Full Text Available In oscillating mechanical systems, nonlinearity is responsible for the departure from proportionality between the forces that sustain their motion and the resulting vibration amplitude. Such effect may have both beneficial and harmful effects in a broad class of technological applications, ranging from microelectromechanical devices to edifice structures. The dependence of the oscillation frequency on the amplitude, in particular, jeopardizes the use of nonlinear oscillators in the design of time-keeping electronic components. Nonlinearity, however, can itself counteract this adverse response by triggering a resonant interaction between different oscillation modes, which transfers the excess of energy in the main oscillation to higher harmonics, and thus stabilizes its frequency. In this paper, we examine a model for internal resonance in a vibrating elastic beam clamped at its two ends. In this case, nonlinearity occurs in the form of a restoring force proportional to the cube of the oscillation amplitude, which induces resonance between modes whose frequencies are in a ratio close to 1:3. The model is based on a representation of the resonant modes as two Duffing oscillators, coupled through cubic interactions. Our focus is put on illustrating the diversity of behavior that internal resonance brings about in the dynamical response of the system, depending on the detailed form of the coupling forces. The mathematical treatment of the model is developed at several approximation levels. A qualitative comparison of our results with previous experiments and numerical calculations on elastic beams is outlined.

  12. Can magnetic resonance spectroscopy differentiate endometrial cancer?

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Jie; Cai, Shifeng; Han, Xue; Liu, Qingwei; Xin, Yinghui [Shandong University, Department of Radiology, Shandong Provincial Hospital, Jinan (China); Li, Changzhong; Yang, Chunrun [Shandong University, Department of Obstetrics and Gynecology, Shandong Provincial Hospital, Jinan (China); Sun, Xichao; Zong, Yuanyuan [Shandong University, Department of Pathology, Shandong Provincial Hospital, Jinan (China); Fu, Caixia [Siemens Shenzhen Magnetic Resonance Ltd., Siemens MRI Center, Shenzhen (China)

    2014-10-15

    To investigate whether the choline-containing compounds (Cho) obtained from three-dimensional {sup 1}H magnetic resonance (MR) spectroscopy can differentiate endometrial cancer (ECa) from benign lesions in endometria or in submucosa (BLs-ESm) and is associated with the aggressiveness of ECa. Fifty-seven patients (ECa, 38; BLs-ESm, 19) underwent preoperative multi-voxel MR spectroscopy at 3.0 T. The ratio of the sum of the Cho peak integral to the sum of the unsuppressed water peak integral (Cho/water) and the coefficient of variation (CV) used to describe the variability of Cho/water in one lesion were calculated. Mean Cho/water (±standard deviation [SD]) was (3.02 ± 1.43) x 10{sup -3} for ECa and (1.68 ± 0.33) x 10{sup -3} for BLs-ESm (p < 0.001). Mean Cho/water was (4.42 ± 1.53) x 10{sup -3} for type II ECa and (2.65 ± 1.17) x 10{sup -3} for type I ECa (p = 0.001). There were no significant differences among different stages of ECa (p = 0.107) or different grades of ECa (p = 0.142). The Cho/water was positively correlated with tumour stage (r = 0.386, p = 0.017) and size (r = 0.333, p = 0.041). The CV was also positively correlated with tumour stage (r = 0.537, p = 0.001) and size (r = 0.34, p = 0.037). The Cho/water can differentiate ECa from BLs-ESm and differentiate type II from type I ECa, but cannot differentiate different stages of ECa or different grades of ECa. Cho/water increased with the increase of tumour stage and size. (orig.)

  13. Pin-pin resonance as a reference in determining ballasted railway track vibration behaviour

    NARCIS (Netherlands)

    De Man, A.P.

    2000-01-01

    Pin-pin resonance is one of the most significant preferred vibration modes of beams, which are supported at equal distances, such as rails at sleepers in railway track structures do. Pin-pin resonance is a vibration that appears in one basic (first) mode and several higher modes, however the basic

  14. Collinear resonance ionization spectroscopy of radium ions

    CERN Multimedia

    We propose to study the neutron-deficient radium isotopes with high-resolution collinear resonance ionization spectroscopy. Probing the hyperfine structure of the $7{s}\\,^2\\!{S}\\!_{1/2}\\,\\rightarrow\\,7{p}\\,^{2}\\!{P}\\!_{1/2}$ and $7{s}\\,^{2}\\!{S}\\!_{1/2}\\,\\rightarrow\\,7{p}\\,^{2}\\!{P}\\!_{3/2}$ transitions in Ra II will provide atomic-structure measurements that have not been achieved for $^{{A}<208}$Ra. Measurement of the $7{s}\\,^{2}\\!{S}\\!_{1/2}\\,\\rightarrow\\,7{p}\\,^{2}\\!{P}\\!_{3/2}$ transition in $^{{A}<214}$Ra will allow the spectroscopic quadrupole moments to be directly measured for the first time. In addition, the technique will allow tentative spin assignments to be confirmed and the magnetic dipole moments measured for $^{\\textit{A}<208}$Ra. Measurement of the hyperfine structure (in particular the isotope shifts) of the neutron-deficient radium will provide information to further constrain the nuclear models away from the N=126 shell closure.

  15. Resonant Raman spectroscopy on InN

    Energy Technology Data Exchange (ETDEWEB)

    Kuball, M.; Pomeroy, J.W. [H. H. Wills Physics Laboratory, University of Bristol, Bristol BS8 1TL (United Kingdom); Wintrebert-Fouquet, M.; Butcher, K.S.A. [Department of Physics, Macquarie University, Sydney NSW 2109 (Australia); Lu, Hai; Schaff, W.J. [Department of Electrical Engineering, Cornell University, Ithaca NY 14507 (United States); Shubina, T.V.; Ivanov, S.V. [Ioffe Physico-Technical Institute, St. Petersburg 194021 (Russian Federation); Vasson, A.; Leymarie, J. [LASMEA-UMR 6602 UBP/CNRS, University of Clermont-Ferrand II, F-63177 Aubiere Cedex (France)

    2005-04-01

    The novel use of resonant Raman spectroscopy to elucidate the band gap of InN is illustrated in a study of MBE-grown films. This technique can distinguish between electronic transitions related to the InN from transitions related to defects and impurities that are so typical for current InN material. Using excitation energies from 1.49 eV (830 nm) to 2.54 eV (488 nm), we identify a critical point in the InN band structure within {approx}200-300 meV below 1.5 eV. The origin of this critical point, whether band gap or higher critical point, is discussed. Furthermore, Raman results are presented on the temperature dependence of the InN phonons. Analysis of the data provides information on phonon lifetimes and decay mechanisms, important to assess whether hot phonon effects need to be considered in future InN devices. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  16. Vascular hand-arm vibration syndrome--magnetic resonance angiography.

    Science.gov (United States)

    Poole, C J M; Cleveland, T J

    2016-01-01

    The diagnosis of vascular hand-arm vibration syndrome (HAVS) requires consistent symptoms, photographic evidence of digital blanching and sufficient exposure to hand-transmitted vibration (HTV; A(8) > 2.5 m/s2). There is no reliable quantitative investigation for distinguishing HAVS from other causes of Raynaud's phenomenon and from normal individuals. Hypothenar and thenar hammer syndromes produce similar symptoms to HAVS but are difficult to diagnose clinically and may be confused with HAVS. Magnetic resonance angiography (MRA) is a safe and minimally invasive method of visualizing blood vessels. Three cases of vascular HAVS are described in which MRA revealed occlusions of the ulnar, radial and superficial palmar arteries. It is proposed that HTV was the cause of these occlusions, rather than blows to the hand unrelated to vibration, the assumed mechanism for the hammer syndromes. All three cases were advised not to expose their hands to HTV despite one of them being at Stockholm vascular stage 2 (early). MRA should be the investigation of choice for stage 2 vascular HAVS or vascular HAVS with unusual features or for a suspected hammer syndrome. The technique is however technically challenging and best done in specialist centres in collaboration with an occupational physician familiar with the examination of HAVS cases. Staging for HAVS should be developed to include anatomical arterial abnormalities as well as symptoms and signs of blanching. Workers with only one artery supplying a hand, or with only one palmar arch, may be at increased risk of progression and therefore should not be exposed to HTV irrespective of their Stockholm stage. © The Author 2015. Published by Oxford University Press on behalf of the Society of Occupational Medicine. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  17. Quantum control spectroscopy of vibrational modes: Comparison of control scenarios for ground and excited states in {beta}-carotene

    Energy Technology Data Exchange (ETDEWEB)

    Hauer, Juergen; Buckup, Tiago [Fachbereich Chemie, Physikalische Chemie, Philipps-Universitaet Marburg, Hans-Meerwein-Strasse, D-35043 Marburg (Germany); Motzkus, Marcus [Fachbereich Chemie, Physikalische Chemie, Philipps-Universitaet Marburg, Hans-Meerwein-Strasse, D-35043 Marburg (Germany)], E-mail: motzkus@staff.uni-marburg.de

    2008-06-23

    Quantum control spectroscopy (QCS) is used as a tool to study, address selectively and enhance vibrational wavepacket motion in large solvated molecules. By contrasting the application of Fourier-limited and phase-modulated excitation on different electronic states, the interplay between the controllability of vibrational coherence and electronic resonance is revealed. We contrast control on electronic ground and excited state by introducing an additional pump beam prior to a DFWM-sequence (Pump-DFWM). Via phase modulation of this initial pump pulse, coherent control is extended to structural evolution on the vibrationally hot ground state (hot-S{sub 0}) and lowest lying excited state (S{sub 1}) of {beta}-carotene. In an open loop setup, the control scenarios for these different electronic states are compared in their effectiveness and mechanism.

  18. Enhanced vibrational spectroscopy, intracellular refractive indexing for label-free biosensing and bioimaging by multiband plasmonic-antenna array.

    Science.gov (United States)

    Chen, Cheng-Kuang; Chang, Ming-Hsuan; Wu, Hsieh-Ting; Lee, Yao-Chang; Yen, Ta-Jen

    2014-10-15

    In this study, we report a multiband plasmonic-antenna array that bridges optical biosensing and intracellular bioimaging without requiring a labeling process or coupler. First, a compact plasmonic-antenna array is designed exhibiting a bandwidth of several octaves for use in both multi-band plasmonic resonance-enhanced vibrational spectroscopy and refractive index probing. Second, a single-element plasmonic antenna can be used as a multifunctional sensing pixel that enables mapping the distribution of targets in thin films and biological specimens by enhancing the signals of vibrational signatures and sensing the refractive index contrast. Finally, using the fabricated plasmonic-antenna array yielded reliable intracellular observation was demonstrated from the vibrational signatures and intracellular refractive index contrast requiring neither labeling nor a coupler. These unique features enable the plasmonic-antenna array to function in a label-free manner, facilitating bio-sensing and imaging development. Copyright © 2014 Elsevier B.V. All rights reserved.

  19. Application of fluorescent and vibration spectroscopy for septic serum human albumin structure deformation during pathology

    Science.gov (United States)

    Zyubin, A.; Konstantinova, E.; Slezhkin, V.; Matveeva, K.; Samusev, I.; Bryukhanov, V.

    2017-12-01

    In this paper we perform results of conformational analysis of septic human serum albumin (HSA) carried out by Raman spectroscopy (RS), infrared (IR) spectroscopy and fluorescent spectroscopy. The main vibrational groups were identified and analyzed for septic HSA and its health control. Comparison between Raman and IR results were done. Fluorescent spectral changes of Trp-214 group were analyzed. Application of Raman, IR spectroscopy, fluorescent spectroscopy for conformational changes study of HSA during pathology were shown.

  20. Chiral discrimination in nuclear magnetic resonance spectroscopy

    Science.gov (United States)

    Lazzeretti, Paolo

    2017-11-01

    Chirality is a fundamental property of molecules whose spatial symmetry is characterized by the absence of improper rotations, making them not superimposable to their mirror image. Chiral molecules constitute the elementary building blocks of living species and one enantiomer is favoured in general (e.g. L-aminoacids and D-sugars pervade terrestrial homochiral biochemistry) because most chemical reactions producing natural substances are enantioselective. Since the effect of chiral chemicals and drugs on living beings can be markedly different between enantiomers, the quest for practical spectroscopical methods to scrutinize chirality is an issue of great importance and interest. Nuclear magnetic resonance (NMR) is a topmost analytical technique, but spectrometers currently used are ‘blind’ to chirality, i.e. unable to discriminate the two mirror-image forms of a chiral molecule, because, in the absence of a chiral solvent, the spectral parameters, chemical shifts and spin-spin coupling constants are identical for enantiomers. Therefore, the development of new procedures for routine chiral recognition would offer basic support to scientists. However, in the presence of magnetic fields, a distinction between true and false chirality is mandatory. The former epitomizes natural optical activity, which is rationalized by a time-even pseudoscalar, i.e. the trace of a second-rank tensor, the mixed electric dipole/magnetic dipole polarizability. The Faraday effect, magnetic circular dichroism and magnetic optical activity are instead related to a time-odd axial vector. The present review summarizes recent theoretical and experimental efforts to discriminate enantiomers via NMR spectroscopy, with the focus on the deep connection between chirality and symmetry properties under the combined set of fundamental discrete operations, namely charge conjugation, parity (space inversion) and time (motion) reversal.

  1. Electron--impact resonant vibration excitation cross sections and rate coefficients for carbon monoxide

    CERN Document Server

    Laporta, V; Tennyson, J; Celiberto, R; 10.1088/0963-0252/21/4/045005

    2012-01-01

    Resonant vibrational and rotation-vibration excitation cross sections for electron-CO scattering are calculated in the 0-10 eV energy range for all 81 vibrational states of CO, assuming that the excitation occur via the 2{\\Pi} shape resonance. Static exchange plus polarization calculations performed using the R-matrix method are used to estimate resonance positions and widths as functions of internuclear separation. The effects of nuclear motion are considered using a local complex potential model. Good agreement is obtained with available experimental data on excitation from the vibrational ground state. Excitation rates and cross sections are provided as a functions of the initial CO vibrational state for all ground state vibrational levels.

  2. The effect of whole-body resonance vibration in a porcine model of spinal cord injury.

    Science.gov (United States)

    Streijger, Femke; Lee, Jae H T; Chak, Jason; Dressler, Dan; Manouchehri, Neda; Okon, Elena B; Anderson, Lisa M; Melnyk, Angela D; Cripton, Peter A; Kwon, Brian K

    2015-06-15

    Whole-body vibration has been identified as a potential stressor to spinal cord injury (SCI) patients during pre-hospital transportation. However, the effect that such vibration has on the acutely injured spinal cord is largely unknown, particularly in the frequency domain of 5 Hz in which resonance of the spine occurs. The objective of the study was to investigate the consequences of resonance vibration on the injured spinal cord. Using our previously characterized porcine model of SCI, we subjected animals to resonance vibration (5.7±0.46 Hz) or no vibration for a period of 1.5 or 3.0 h. Locomotor function was assessed weekly and cerebrospinal fluid (CSF) samples were collected to assess different inflammatory and injury severity markers. Spinal cords were evaluated histologically to quantify preserved white and gray matter. No significant differences were found between groups for CSF levels of monocyte chemotactic protein-1, interleukin 6 (IL-6) and lL-8. Glial fibrillary acidic protein levels were lower in the resonance vibration group, compared with the non-vibrated control group. Spared white matter tissue was increased within the vibrated group at 7 d post-injury but this difference was not apparent at the 12-week time-point. No significant difference was observed in locomotor recovery following resonance vibration of the spine. Here, we demonstrate that exposure to resonance vibration for 1.5 or 3 h following SCI in our porcine model is not detrimental to the functional or histological outcomes. Our observation that a 3.0-h period of vibration at resonance frequency induces modest histological improvement at one week post-injury warrants further study.

  3. Coherent Excitation-Selective Spectroscopy of Multipole Resonances

    Science.gov (United States)

    Fang, Xu; Tseng, Ming Lun; Tsai, Din Ping; Zheludev, Nikolay I.

    2016-01-01

    Thin films of functional materials, from graphene to semiconductor heterostructures, and from nanomembranes to Langmuir-Blodgett films play key roles in modern technologies. For such films optical interrogation is the main and often the only practical method of characterization. Here, we show that characterization of the optical response of thin films can be greatly improved with a type of coherent spectroscopy using two counterpropagating beams of light. The spectroscopy is selective to particular types of multipole resonances that form the absorption spectrum of the film, and therefore can reveal lines that are hidden in conventional absorption spectroscopy. We explicitly demonstrate selectivity of this spectroscopy in a series of proof-of-principle experiments with plasmonic metamaterial arrays designed to exhibit different multipole resonances. We further demonstrate the analytic potential of this spectroscopy by extracting the hidden resonance from the spectrum of a complex nanostructure.

  4. Origin invariance in vibrational resonance Raman optical activity.

    Science.gov (United States)

    Vidal, Luciano N; Egidi, Franco; Barone, Vincenzo; Cappelli, Chiara

    2015-05-07

    A theoretical investigation on the origin dependence of the vibronic polarizabilities, isotropic and anisotropic rotational invariants, and scattering cross sections in Resonance Raman Optical Activity (RROA) spectroscopy is presented. Expressions showing the origin dependence of these polarizabilities were written in the resonance regime using the Franck-Condon (FC) and Herzberg-Teller (HT) approximations for the electronic transition moments. Differently from the far-from-resonance scattering regime, where the origin dependent terms cancel out when the rotational invariants are calculated, RROA spectrum can exhibit some origin dependence even for eigenfunctions of the electronic Hamiltonian. At the FC level, the RROA spectrum is completely origin invariant if the polarizabilities are calculated using a single excited state or for a set of degenerate states. Otherwise, some origin effects can be observed in the spectrum. At the HT level, RROA spectrum is origin dependent even when the polarizabilities are evaluated from a single excited state but the origin effect is expected to be small in this case. Numerical calculations performed for (S)-methyloxirane, (2R,3R)-dimethyloxirane, and (R)-4-F-2-azetidinone at both FC and HT levels using the velocity representation of the electric dipole and quadrupole transition moments confirm the predictions of the theory and show the extent of origin effects and the effectiveness of suggested ways to remove them.

  5. High energy resolution off-resonant X-ray spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Wojciech, Blachucki [Univ. of Fribourg (Switzerland). Dept. of Physics

    2015-10-16

    This work treats of the high energy resolution off-resonant X-ray spectroscopy (HEROS) method of determining the density of unoccupied electronic states in the vicinity of the absorption edge. HEROS is an alternative to the existing X-ray absorption spectroscopy (XAS) methods and opens the way for new studies not achievable before.

  6. Fast Resonance Raman Spectroscopy of Short-Lived Radicals

    DEFF Research Database (Denmark)

    Pagsberg, Palle Bjørn; Wilbrandt, Robert Walter; Hansen, Karina Benthin

    1976-01-01

    We report the first application of pulsed resonance Raman spectroscopy to the study of short-lived free radicals produced by pulse radiolysis. A single pulse from a flash-lamp pumped tunable dye laser is used to excite the resonance Raman spectrum of the p-terphenyl anion radical with an initial...

  7. Off-resonant vibrational excitation: Orientational dependence and spatial control of photofragments

    DEFF Research Database (Denmark)

    Machholm, Mette; Henriksen, Niels Engholm

    2000-01-01

    -dependent response to the IR fields is due to the anharmonicity of the potential. A subsequent ultraviolet laser pulse in resonance at the outer turning point of the vibrational motion can then dissociate the oscillating molecules, all with the same orientation, leading to spatial control of the photofragment......Off-resonant and resonant vibrational excitation with short intense infrared (IR) laser pulses creates localized oscillating wave packets, but differs by the efficiency of the excitation and surprisingly by the orientational dependence. Orientational selectivity of the vibrational excitation...

  8. Vibrational Inelastic Electron Tunneling Spectroscopy of Surface Adsorbed Single Molecules at Sub-Kelvin Temperature

    OpenAIRE

    Jiang, Chi-Lun

    2015-01-01

    With a 600mk homebuilt UHV STM system, we studied molecular vibration at the solid surface with inelastic electron tunneling spectroscopy (IETS) of Acetylene single molecules adsorbed on Cu(100) surface and revealed five new vibrational modes that were previously inaccessible to STM-IETS at 8K temperature. The identification of vibrational IETS features with normalized conductance change (Δσ/σ) as low as 0.24% was demonstrated. Facilitated by the high energy resolution, we also revealed the a...

  9. Vibrational spectroscopy of Cm–C/Cb–Cb stretching vibrations of ...

    Indian Academy of Sciences (India)

    operator which conveniently describes stretching vibrations of biomolecules. For a copper tetramesityl porphyrin molecule, the higher excited vibrational levels are calculated by applying the U(2) algebraic approach. Keywords. Lie algebraic techniques; vibrational spectra; copper tetramesityl porphyrin. PACS Nos 31.65.

  10. Vibrational resonance induced by transition of phase-locking modes in excitable systems.

    Science.gov (United States)

    Yang, Lijian; Liu, Wangheng; Yi, Ming; Wang, Canjun; Zhu, Qiaomu; Zhan, Xuan; Jia, Ya

    2012-07-01

    We study the occurrence of vibrational resonance as well as the underlying mechanism in excitable systems. The single vibration resonance and vibration bi-resonance are observed when tuning the amplitude and frequency of high-frequency force simultaneously. Furthermore, by virtue of the phase diagram of low-frequency-signal-free FitzHugh-Nagumo model, it is found that each maxima of response measure is located exactly at the transition boundary of phase patterns. Therefore, it is the transition between different phase-locking modes that induces vibrational resonance in the excitable systems. Finally, this mechanism is verified in the Hodgkin-Huxley neural model. Our results provide insights into the transmission of weak signals in nonlinear systems, which are valuable in engineering for potential applications.

  11. Magnetic Resonance Spectroscopy of Breast Disease

    National Research Council Canada - National Science Library

    Ikeda, Debra

    2001-01-01

    We have developed a unique magnetic resonance imaging multi voxel pulse sequence producing spectroscopic images of key metabolites found in breast cancer, and validated our work with in vitro spectra and pathology...

  12. Local orientational order in liquids revealed by resonant vibrational energy transfer

    NARCIS (Netherlands)

    Panman, M.R.; Shaw, D.J.; Ensing, B.; Woutersen, S.

    2014-01-01

    We demonstrate that local orientational ordering in a liquid can be observed in the decay of the vibrational anisotropy caused by resonant transfer of vibrational excitations between its constituent molecules. We show that the functional form of this decay is determined by the (distribution of)

  13. Symmetry-broken effects on electron momentum spectroscopy caused by adiabatic vibration

    Science.gov (United States)

    Zhu, Yinghao; Ma, Xiaoguang; Lou, Wenhua; Wang, Meishan; Yang, Chuanlu

    2017-11-01

    The vibronic coupling effect is usually studied by invoking the breakdown of Born-Oppenheimer approximation. The present study shows that the symmetry-broken effect induced by nuclei vibrations can also lead strong impact on the electronic states under the framework of Born-Oppenheimer approximation. This adiabatic-invoking vibrational effect on electron momentum spectroscopy of ethylene (C2H4), ethane (C2H6) and methanol (CH3OH) was studied with quantum mechanical method. The results show that electron momentum spectroscopy of localized electrons, especially core electrons in axial symmetric geometry molecules can be affected unusually and strongly by several asymmetric vibrational modes.

  14. Elucidation of reactive wavepackets by two-dimensional resonance Raman spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Zhenkun; Molesky, Brian P.; Cheshire, Thomas P.; Moran, Andrew M., E-mail: ammoran@email.unc.edu [Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599 (United States)

    2015-09-28

    Traditional second-order kinetic theories fail to describe sub-picosecond photochemical reactions when solvation and vibrational dephasing undermine the assumption of equilibrium initial conditions. Four-wave mixing spectroscopies may reveal insights into such non-equilibrium processes but are limited by the single “population time” available in these types of experiments. Here, we use two-dimensional resonance Raman (2DRR) spectroscopy to expose correlations between coherent nuclear motions of the reactant and product in the photodissociation reaction of triiodide. It is shown that the transition of a nuclear wavepacket from the reactant (triiodide) to product (diiodide) states gives rise to a unique pattern of 2DRR resonances. Peaks associated with this coherent reaction mechanism are readily assigned, because they are isolated in particular quadrants of the 2DRR spectrum. A theoretical model in which the chemical reaction is treated as a vibronic coherence transfer transition from triiodide to diiodide reproduces the patterns of 2DRR resonances detected in experiments. These signal components reveal correlation between the nonequilibrium geometry of triiodide and the vibrational coherence frequency of diiodide. The 2DRR signatures of coherent reaction mechanisms established in this work may generalize to studies of ultrafast energy and charge transfer processes.

  15. Electrostatic energy harvesting device with dual resonant structure for wideband random vibration sources at low frequency.

    Science.gov (United States)

    Zhang, Yulong; Wang, Tianyang; Zhang, Ai; Peng, Zhuoteng; Luo, Dan; Chen, Rui; Wang, Fei

    2016-12-01

    In this paper, we present design and test of a broadband electrostatic energy harvester with a dual resonant structure, which consists of two cantilever-mass subsystems each with a mass attached at the free edge of a cantilever. Comparing to traditional devices with single resonant frequency, the proposed device with dual resonant structure can resonate at two frequencies. Furthermore, when one of the cantilever-masses is oscillating at resonance, the vibration amplitude is large enough to make it collide with the other mass, which provides strong mechanical coupling between the two subsystems. Therefore, this device can harvest a decent power output from vibration sources at a broad frequency range. During the measurement, continuous power output up to 6.2-9.8 μW can be achieved under external vibration amplitude of 9.3 m/s2 at a frequency range from 36.3 Hz to 48.3 Hz, which means the bandwidth of the device is about 30% of the central frequency. The broad bandwidth of the device provides a promising application for energy harvesting from the scenarios with random vibration sources. The experimental results indicate that with the dual resonant structure, the vibration-to-electricity energy conversion efficiency can be improved by 97% when an external random vibration with a low frequency filter is applied.

  16. Vibrational Cooling in A Cold Ion Trap: Vibrationally Resolved Photoelectron Spectroscopy of Cold C60- Anions

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xue B.; Woo, Hin-koon; Wang, Lai S.

    2005-08-01

    We demonstrate vibrational cooling of anions via collisions with a background gas in an ion trap attached to a cryogenically controlled cold head (10 ? 400 K). Photoelectron spectra of vibrationally cold C60- anions, produced by electrospray ionization and cooled in the cold ion trap, have been obtained. Relative to spectra taken at room temperature, vibrational hot bands are completely eliminated, yielding well resolved vibrational structures and a more accurate electron affinity for neutral C60. The electron affinity of C60 is measured to be 2.683 ? 0.008 eV. The cold spectra reveal complicated vibrational structures for the transition to the C60 ground state due to the Jahn-Teller effect in the ground state of C60-. Vibrational excitations in the two Ag modes and eight Hg modes are observed, providing ideal data to assess the vibronic couplings in C60-.

  17. Resonance Raman Spectroscopy of Free Radicals Produced by Ionizing Radiation

    DEFF Research Database (Denmark)

    Wilbrandt, Robert Walter

    1984-01-01

    Applications of time-resolved resonance Raman spectroscopy to the study of short-lived free radicals produced by ionizing radiation are briefly reviewed. Potential advantages and limitations of this technique are discussed in the light of given examples. The reduction of p-nitrobenzylchloride and......Applications of time-resolved resonance Raman spectroscopy to the study of short-lived free radicals produced by ionizing radiation are briefly reviewed. Potential advantages and limitations of this technique are discussed in the light of given examples. The reduction of p......-nitrobenzylchloride and subsequent formation of the p-nitrobenzyl radical and the reaction of p-nitrotoluene with O– are studied by resonance Raman and optical absorption spectroscopy....

  18. Vibrational spectroscopy--a powerful tool for the rapid identification of microbial cells at the single-cell level.

    Science.gov (United States)

    Harz, M; Rösch, P; Popp, J

    2009-02-01

    Rapid microbial detection and identification with a high grade of sensitivity and selectivity is a great and challenging issue in many fields, primarily in clinical diagnosis, pharmaceutical, or food processing technology. The tedious and time-consuming processes of current microbiological approaches call for faster ideally on-line identification techniques. The vibrational spectroscopic techniques IR absorption and Raman spectroscopy are noninvasive methods yielding molecular fingerprint information; thus, allowing for a fast and reliable analysis of complex biological systems such as bacterial or yeast cells. In this short review, we discuss recent vibrational spectroscopic advances in microbial identification of yeast and bacterial cells for bulk environment and single-cell analysis. IR absorption spectroscopy enables a bulk analysis whereas micro-Raman-spectroscopy with excitation in the near infrared or visible range has the potential for the analysis of single bacterial and yeast cells. The inherently weak Raman signal can be increased up to several orders of magnitude by applying Raman signal enhancement methods such as UV-resonance Raman spectroscopy with excitation in the deep UV region, surface enhanced Raman scattering, or tip-enhanced Raman scattering. Copyright 2008 International Society for Advancement of Cytometry

  19. Waveguide volume probe for magnetic resonance imaging and spectroscopy

    DEFF Research Database (Denmark)

    2015-01-01

    The present disclosure relates to a probe for use within the field of nuclear magnetic resonance, such as magnetic resonance imaging (MRI), and magnetic resonance spectroscopy (MRS)). One embodiment relates to an RF probe for magnetic resonance imaging and/or spectroscopy comprising a conductive...... non-magnetic hollow waveguide having an internal volume and at least one open end, one or more capacitors and at least a first conductive non-magnetic wire, wherein said first conductive wire connects at least one of said one or more capacitors to opposite walls of one open end of the waveguide...... and wherein said first conductive wire and said one or more capacitors are located outside of said internal volume, wherein the internal volume of the hollow waveguide defines an imaging volume or sample volume....

  20. Preliminary identification of unicellular algal genus by using combined confocal resonance Raman spectroscopy with PCA and DPLS analysis

    Science.gov (United States)

    He, Shixuan; Xie, Wanyi; Zhang, Ping; Fang, Shaoxi; Li, Zhe; Tang, Peng; Gao, Xia; Guo, Jinsong; Tlili, Chaker; Wang, Deqiang

    2018-02-01

    The analysis of algae and dominant alga plays important roles in ecological and environmental fields since it can be used to forecast water bloom and control its potential deleterious effects. Herein, we combine in vivo confocal resonance Raman spectroscopy with multivariate analysis methods to preliminary identify the three algal genera in water blooms at unicellular scale. Statistical analysis of characteristic Raman peaks demonstrates that certain shifts and different normalized intensities, resulting from composition of different carotenoids, exist in Raman spectra of three algal cells. Principal component analysis (PCA) scores and corresponding loading weights show some differences from Raman spectral characteristics which are caused by vibrations of carotenoids in unicellular algae. Then, discriminant partial least squares (DPLS) classification method is used to verify the effectiveness of algal identification with confocal resonance Raman spectroscopy. Our results show that confocal resonance Raman spectroscopy combined with PCA and DPLS could handle the preliminary identification of dominant alga for forecasting and controlling of water blooms.

  1. Resonant vibration control of three-bladed wind turbine rotors

    DEFF Research Database (Denmark)

    Krenk, Steen; Svendsen, Martin Nymann; Høgsberg, Jan Becker

    2012-01-01

    Rotors with blades, as in wind turbines, are prone to vibrations due to the flexibility of the blades and the support. In the present paper a theory is developed for active control of a combined set of vibration modes in three-bladed rotors. The control system consists of identical collocated...

  2. Clinical applications of nuclear magnetic resonance spectroscopy: a review

    Energy Technology Data Exchange (ETDEWEB)

    Newman, R.J. (Glasgow Western Infirmary (UK))

    1984-09-01

    The advantages and present limitations of the clinical applications of nuclear magnetic resonance spectroscopy are reviewed in outline, with passing references to skeletal muscular studies, in particular a group of children with advanced Duchenne dystrophy, and the applications to the study of cerebral metabolism of neonates, excised kidneys, biopsy studies of breast and axillary lymph node samples, and NMR spectroscopy performed during chemotherapy of a secondary rhabdomyosarcoma in the skin.

  3. Detection of Nitric Oxide by Electron Paramagnetic Resonance Spectroscopy

    OpenAIRE

    Hogg, Neil

    2010-01-01

    Electron paramagnetic resonance (EPR) spectroscopy has been used in a number of ways to study nitric oxide chemistry and biology. As an intrinsically stable and relatively unreactive diatomic free radical, the challenges for detecting this species by EPR are somewhat different than those for transient radical species. This review gives a basic introduction to EPR spectroscopy and discusses its uses to assess and quantify nitric oxide formation in biological systems.

  4. Assessment of trabecular bone tissue elasticity with resonant ultrasound spectroscopy

    OpenAIRE

    Daoui, H.; Cai, Xiran; BOUBENIDER, F.; Laugier, P.; Grimal, Q.

    2017-01-01

    International audience; The material properties of the trabeculae (tissue-level properties), together with the trabecular architecture and the bone volume fraction determine the apparent millimetre-scale bone mechanical properties. We present a novel method to measure trabecular tissue elastic modulus E t using resonant ultrasound spec-troscopy (RUS). The first mechanical resonance frequency f e of a freestanding cuboid specimen is measured and used to back-calculate E t. The steps of the bac...

  5. Multidimensional resonance raman spectroscopy by six-wave mixing in the deep UV

    Energy Technology Data Exchange (ETDEWEB)

    Molesky, Brian P.; Giokas, Paul G.; Guo, Zhenkun; Moran, Andrew M., E-mail: ammoran@email.unc.edu [Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599 (United States)

    2014-09-21

    Two-dimensional (2D) resonance Raman spectroscopies hold great potential for uncovering photoinduced relaxation processes in molecules but are not yet widely applied because of technical challenges. Here, we describe a newly developed 2D resonance Raman experiment operational at the third-harmonic of a Titanium-Sapphire laser. High-sensitivity and rapid data acquisition are achieved by combining spectral interferometry with a background-free (six-pulse) laser beam geometry. The third-harmonic laser pulses are generated in a filament produced by the fundamental and second-harmonic pulses in neon gas at pressures up to 35 atm. The capabilities of the setup are demonstrated by probing ground-state wavepacket motions in triiodide. The information provided by the experiment is explored with two different representations of the signal. In one representation, Fourier transforms are carried out with respect to the two experimentally controlled delay times to obtain a 2D Raman spectrum. Further insights are derived in a second representation by dispersing the signal pulse in a spectrometer. It is shown that, as in traditional pump-probe experiments, the six-wave mixing signal spectrum encodes the wavepacket's position by way of the (time-evolving) emission frequency. Anharmonicity additionally induces dynamics in the vibrational resonance frequency. In all cases, the experimental signals are compared to model calculations based on a cumulant expansion approach. This study suggests that multi-dimensional resonance Raman spectroscopies conducted on systems with Franck-Condon active modes are fairly immune to many of the technical issues that challenge off-resonant 2D Raman spectroscopies (e.g., third-order cascades) and photon-echo experiments in the deep UV (e.g., coherence spikes). The development of higher-order nonlinear spectroscopies operational in the deep UV is motivated by studies of biological systems and elementary organic photochemistries.

  6. Dual resonant structure for energy harvesting from random vibration sources at low frequency

    Directory of Open Access Journals (Sweden)

    Shanshan Li

    2016-01-01

    Full Text Available We introduce a design with dual resonant structure which can harvest energy from random vibration sources at low frequency range. The dual resonant structure consists of two spring-mass subsystems with different frequency responses, which exhibit strong coupling and broad bandwidth when the two masses collide with each other. Experiments with piezoelectric elements show that the energy harvesting device with dual resonant structure can generate higher power output than the sum of the two separate devices from random vibration sources.

  7. Periodontitis diagnostics using resonance Raman spectroscopy on saliva

    Science.gov (United States)

    Gonchukov, S.; Sukhinina, A.; Bakhmutov, D.; Biryukova, T.; Tsvetkov, M.; Bagratashvily, V.

    2013-07-01

    In view of its wealth of molecular information, Raman spectroscopy has been the subject of active biomedical research. The aim of this work is Raman spectroscopy (RS) application for the determination of molecular biomarkers in saliva with the objective of early periodontitis detection. As was shown in our previous study, carotenoids contained in saliva can be molecular fingerprint information for the periodontitis level. It is shown here that the carotenoid RS lines at wavenumbers of 1156 and 1524 cm-1 can be easily detected and serve as reliable biomarkers of periodontitis using resonance Raman spectroscopy of dry saliva.

  8. 2012 Gordon Research Conference on Vibrational Spectroscopy - Formal Schedule and Speaker/Poster Program

    Energy Technology Data Exchange (ETDEWEB)

    Geiger, Franz [Northwestern Univ., Evanston, IL (United States)

    2012-08-10

    The Vibrational Spectroscopy conference brings together experimentalists and theoreticians working at the frontiers of modern vibrational spectroscopy, with a special emphasis on spectroscopies that probe the structure and dynamics of molecules in gases, liquids, and at interfaces. The conference explores the wide range of state-of-the-art techniques based on vibrational motion. These techniques span the fields of time-domain, high-resolution frequency-domain, spatially-resolved, nonlinear, and multidimensional spectroscopies. The conference highlights both the application of these techniques in chemistry, materials, biology, the environment, and medicine as well as the development of theoretical models that enable one to connect spectroscopic signatures to underlying molecular motions including chemical reaction dynamics. The conference goal is to advance the field of vibrational spectroscopy by bringing together a collection of researchers who share common interests and who will gain from discussing work at the forefront of several connected areas. The intent is to emphasize the insights and understanding that studies of vibrations provide about a variety of molecular systems ranging from small polyatomic molecules to large biomolecules, nanomaterials, and environmental systems.

  9. Acute effects of stochastic resonance whole body vibration.

    Science.gov (United States)

    Elfering, Achim; Zahno, Jasmine; Taeymans, Jan; Blasimann, Angela; Radlinger, Lorenz

    2013-01-01

    To investigate the acute effects of stochastic resonance whole body vibration (SR-WBV) training to identify possible explanations for preventive effects against musculoskeletal disorders. Twenty-three healthy, female students participated in this quasi-experimental pilot study. Acute physiological and psychological effects of SR-WBV training were examined using electromyography of descending trapezius (TD) muscle, heart rate variability (HRV), different skin parameters (temperature, redness and blood flow) and self-report questionnaires. All subjects conducted a sham SR-WBV training at a low intensity (2 Hz with noise level 0) and a verum SR-WBV training at a higher intensity (6 Hz with noise level 4). They were tested before, during and after the training. Conclusions were drawn on the basis of analysis of variance. Twenty-three healthy, female students participated in this study (age = 22.4 ± 2.1 years; body mass index = 21.6 ± 2.2 kg/m(2)). Muscular activity of the TD and energy expenditure rose during verum SR-WBV compared to baseline and sham SR-WBV (all P < 0.05). Muscular relaxation after verum SR-WBV was higher than at baseline and after sham SR-WBV (all P < 0.05). During verum SR-WBV the levels of HRV were similar to those observed during sham SR-WBV. The same applies for most of the skin characteristics, while microcirculation of the skin of the middle back was higher during verum compared to sham SR-WBV (P < 0.001). Skin redness showed significant changes over the three measurement points only in the middle back area (P = 0.022). There was a significant rise from baseline to verum SR-WBV (0.86 ± 0.25 perfusion units; P = 0.008). The self-reported chronic pain grade indicators of pain, stiffness, well-being, and muscle relaxation showed a mixed pattern across conditions. Muscle and joint stiffness (P = 0.018) and muscular relaxation did significantly change from baseline to different conditions of SR-WBV (P < 0.001). Moreover, muscle relaxation after

  10. In vivo magnetic resonance spectroscopy: basic methodology and clinical applications.

    NARCIS (Netherlands)

    Graaf, M. van der

    2010-01-01

    The clinical use of in vivo magnetic resonance spectroscopy (MRS) has been limited for a long time, mainly due to its low sensitivity. However, with the advent of clinical MR systems with higher magnetic field strengths such as 3 Tesla, the development of better coils, and the design of optimized

  11. Resonant Dipole Nanoantenna Arrays for Enhanced Terahertz Spectroscopy

    KAUST Repository

    Toma, A.

    2015-08-04

    Our recent studies on dipole nanoantenna arrays resonating in the terahertz frequency range (0.1 – 10 THz) will be presented. The main near- and far-field properties of these nanostructures will be shown and their application in enhanced terahertz spectroscopy of tiny quantities of nanomaterials will be discussed.

  12. Role of proton magnetic resonance spectroscopy in diagnosis of ...

    African Journals Online (AJOL)

    Mohammed Mahmoud Donia

    2012-01-23

    Jan 23, 2012 ... Aim of the work: To study the role of proton magnetic resonance spectroscopy in diagnosis of pil- ocytic astrocytoma in children. Subjects and methods: This study included seven pediatric patients with histopathologically proven pilocytic astrocytoma. All patients were subjected to full history taking and ...

  13. Surface Plasmon Resonance Spectroscopy: A Versatile Technique in a

    Science.gov (United States)

    Bakhtiar, Ray

    2013-01-01

    Surface plasmon resonance (SPR) spectroscopy is a powerful, label-free technique to monitor noncovalent molecular interactions in real time and in a noninvasive fashion. As a label-free assay, SPR does not require tags, dyes, or specialized reagents (e.g., enzymes-substrate complexes) to elicit a visible or a fluorescence signal. During the last…

  14. Introduction to Spin Label Electron Paramagnetic Resonance Spectroscopy of Proteins

    Science.gov (United States)

    Melanson, Michelle; Sood, Abha; Torok, Fanni; Torok, Marianna

    2013-01-01

    An undergraduate laboratory exercise is described to demonstrate the biochemical applications of electron paramagnetic resonance (EPR) spectroscopy. The beta93 cysteine residue of hemoglobin is labeled by the covalent binding of 3-maleimido-proxyl (5-MSL) and 2,2,5,5-tetramethyl-1-oxyl-3-methyl methanethiosulfonate (MTSL), respectively. The excess…

  15. 1H magnetic resonance spectroscopy in human hydrocephalus

    NARCIS (Netherlands)

    Braun, Kees P. J.; Gooskens, Rob H. J. M.; Vandertop, W. Peter; Tulleken, Cees A. F.; van der Grond, Jeroen

    2003-01-01

    PURPOSE: To evaluate cerebral metabolism in clinical hydrocephalus with (1)H magnetic resonance spectroscopy (MRS). MATERIALS AND METHODS: In 24 children and adults with progressive, arrested, or normal pressure hydrocephalus, long-echo time (1)H MR spectra were acquired from periventricular white

  16. Vibration Mode Observation of Piezoelectric Disk-type Resonator by High Frequency Laser Doppler Vibrometer

    Science.gov (United States)

    Matsumura, Takeshi; Esashi, Masayoshi; Harada, Hiroshi; Tanaka, Shuji

    For future mobile phones based on cognitive radio technology, a compact multi-band RF front-end architecture is strongly required and an integrated multi-band RF filter bank is a key component in it. Contour-mode resonators are receiving increased attention for a multi-band filter solution, because its resonant frequency is mainly determined by its size and shape, which are defined by lithography. However, spurious responses including flexural vibration are also excited due to its thin structure. To improve resonator performance and suppress spurious modes, visual observation with a laser probe system is very effective. In this paper, we have prototyped a mechanically-coupled disk-array filter, which consists of a Si disk and 2 disk-type resonators of higher-order wine-glass mode, and observed its vibration modes using a high-frequency laser-Doppler vibrometer (UHF-120, Polytec, Inc.). As a result, it was confirmed that higher order wine-glass mode vibration included a compound displacement, and that its out-of-plane vibration amplitude was much smaller than other flexural spurious modes. The observed vibration modes were compared with FEM (Finite Element Method) simulation results. In addition, it was also confirmed that the fabrication error, e.g. miss-alignment, induced asymmetric vibration.

  17. Photochromism of Composite Organometallic Nanostructures Based on Diarylethenes. II. Vibrational Spectroscopy and Quantum Chemistry Studies

    Science.gov (United States)

    Vasilyuk, G. T.; Askirka, V. F.; Lavysh, A. V.; Kurguzenkov, S. A.; Yasinskii, V. M.; Kobeleva, O. I.; Valova, T. M.; Ayt, A. O.; Barachevsky, V. A.; Yarovenko, V. N.; Krayushkin, M. M.; Maskevich, S. A.

    2017-11-01

    The structure and photochromic transformations of nanostructured organometallic composites consisting of Ag nanoparticles with shells of photochromic diarylethenes (DAEs) deposited from various solutions onto the nanoparticles were studied using infrared absorption and surface enhanced Raman scattering (SERS) vibrational spectroscopy and quantum chemistry. The studied nanostructures exhibited photochromic properties manifested as reversible photoinduced changes of the relative intensities of SERS bands related to vibrations of bonds participating in the reversible photoisomerization. Spectral manifestations of chemical interaction between metal nanoparticles and DAE molecules were detected.

  18. Using Multi Resonance Effects Towards Single Conformer Microwave Spectroscopy

    Science.gov (United States)

    Abeysekera, Chamara; Hernandez-Castillo, Alicia O.; Hays, Brian M.; Zwier, Timothy S.

    2016-06-01

    The relationship between the molecular structure and rotational frequencies makes rotational spectroscopy highly structural specific and an ideal tool for complex mixture analysis. The modern developments in broadband microwave techniques have immensely reduced the data acquisition time, while creating a need for high speed data analysis procedures. A new microwave-microwave double resonance method will be introduced, to perform single conformer/isomer microwave spectroscopy in complex chemical mixtures. The method combines the selective excitation schemes possible in chirped pulse microwave spectroscopy with multi-resonance effects observed upon sweeping in the rapid adiabatic passage regime, enabling perturbations to be induced in the intensities of most of the transitions ascribable to a single molecular constituent (e.g. a conformational isomer) in a mixture. Details of the method, experimental implementation and future challenges will be discussed.

  19. Single-molecule vibrational spectroscopy of water molecules using an LT-STM

    Science.gov (United States)

    Matsumoto, Chikako; Kim, Yousoo; Motobayashi, Kenta; Kawai, Maki

    2006-03-01

    Single-molecule vibrational spectroscopy has attracted considerable attention as a powerful tool for nanoscale chemistry. The adsorption of water molecules on metal surfaces plays an important role in understanding many phenomena in nature, such as heterogeneous catalysis and corrosion, etc. The structure of water at low coverage has been investigated on a variety of transition-metal surfaces with various techniques. But the microscopic understanding of the adsorption feature of single water molecules is still unclear. We report molecular scale study of adsorption behaviors of water molecules on Pt (111) surface at 4.7 K by use of single-molecule vibrational spectroscopy with the scanning tunneling microscopy (STM). The Pt (111) surface was dosed with a small amount of water molecules (cherry blossom', which can be explained by one of the water molecules rotating around the other. Inelastic electron tunneling spectroscopy using the STM was utilized to determine vibrational modes of individual water dimers.

  20. Resonance Effects in the Ultraviolet Raman Spectroscopy of Collagen in Mineralized Tissues

    Science.gov (United States)

    Ager, J. W., III; Pugach, M.; Habelitz, S.; Balooch, G.; Kinney, J. H.; Marshall, G. W.; Ritchie, R. O.

    2007-03-01

    Ultraviolet resonance Raman spectroscopy (UVRRS) was used to investigate type I collagen in solid tissues including tendon, dentin, and bone. With 244 nm excitation, spectral features from both the amide backbone (amide I, II, and III) and resonance-enhanced side-chain vibrations (Y8a, tyrosine) were observed. This contrasts with reported Raman spectra of proteins in solution excited with similar UV wavelengths, where side chain vibrations, but not strong amide features, are observed. The height of the dominant amide I feature in teeth and bone can be reversibly increased/decreased in dentin by dehydration/rehydration cycles. Also, the amide I peak is relatively stronger in both human bone and dentin from older donors. The strong intensity of the amide I UVRRS feature in these mineralized tissues is attributed to an increase in the width of the π-> π^* amide resonance in collagen compared to the solution phase. These findings suggest that UVRRS can be used as a specific probe of the collagen environment in bone and dentin.

  1. Hydrogen Bonding and Vibrational Spectroscopy: A Theoretical Study

    Science.gov (United States)

    Chaban, Galina M.

    2005-01-01

    Effects of hydrogen bonding on vibrational spectra are studied for several hydrogen-bonded complexes, in which hydrogen bonding ranges from weak (25 kcal/mol). The systems studied include complexes of inorganic acids and salts with water and ammonia, as well as complexes of several organic molecules (nitriles and amino acids) with water. Since anharmonic effects are very strong in hydrogen-bonded systems, anharmonic vibrational frequencies and infrared intensities are computed using the correlation-corrected vibrational self-consistent field (CC-VSCF) method with ab initio potential surfaces at the MP2 and CCSD(T) levels. The most common spectral effects induced by hydrogen bonding are red shifts of stretching vibrational frequencies ranging from approx.200/cm to over 2000/cm and significant increases of infrared intensities for those bonds that participate in hydrogen bonding. However, some systems (e.g. nitrile-water complexes) exhibit shifts in the opposite direction (to the blue) upon formation of hydrogen bonds.

  2. Prediction of Milk Quality Parameters Using Vibrational Spectroscopy and Chemometrics

    DEFF Research Database (Denmark)

    Eskildsen, Carl Emil Aae

    Vibrational spectroscopic techniques are widely used throughout all stages of food production. The analysis of raw materials, real-time process control, and end-product quality evaluation are all crucial steps in food production. In order to increase production throughput there is a need for speed...

  3. Cardiac magnetic resonance spectroscopy: potential clinical applications

    Energy Technology Data Exchange (ETDEWEB)

    Neubauer, S. [Dept. of Cardiovascular Medicine, Oxford Univ. (United Kingdom)

    2000-06-01

    MR spectroscopy is the only method for non-invasive detection of various aspects of cardiac metabolism in humans. While the {sup 1}H nucleus of water and fat molecules is the signal source for MR imaging, the MR spectroscopic technique allows for the study of a number of other nuclei, such as {sup 13}C, {sup 19}F, {sup 23}Na, {sup 31}P, {sup 39}K and {sup 87}Rb. Clinical applications presently are confined to the {sup 31}P nucleus. {sup 31}P-MR spectroscopy allows the non-invasive study of cardiac high-energy phosphate metabolites ATP and phosphocreatine. The phosphocreatine/ATP ratio is considered an index of the energetic state of the heart. Possible clinical indications include heart failure, valve disease and coronary artery disease. In heart failure, the phosphocreatine/ATP ratio is reduced and correlates with clinical severity, ejection fraction and prognosis. In mitral and aortic valve disease, a reduced phosphocreatine/ATP ratio may indicate the optimum timing for valve replacement. In coronary artery disease, a regional decrease of phosphocreatine during stress (''biochemical ergometry'') may indicate local ischemia. Furthermore, absolute quantification of high-energy phosphates may allow diagnosis of myocardial viability. Major technical developments, leading to improved spatial and temporal resolution will be necessary to establish MR spectroscopy as a routine clinical tool. (orig.) [German] Die MR-Spektroskopie ist die einzige Methode, die es erlaubt, am Patienten verschiedene Aspekte des Myokardstoffwechsels nichtinvasiv zu untersuchen. Waehrend der {sup 1}H-Kern der Wasser- und Fettmolekuele die Signalquelle fuer die MR-Bildgebung darstellt, kann man mit der Spektroskopie eine Vielzahl anderer Kerne wie {sup 13}C, {sup 19}F, {sup 23}Na, {sup 31}P, {sup 39}K und {sup 87}Rb untersuchen. Klinische Anwendungen sind bisher auf die {sup 31}P-MR Spektroskopie beschraenkt. Mit dieser Methode lassen sich die energiereichen Phosphate ATP und

  4. Resonance ionization spectroscopy using ultraviolet laser

    CERN Document Server

    Han, J M; Ko, D K; Park, H M; Rhee, Y J

    2002-01-01

    In this study, Ti:sapphire laser which is pumped by the enhanced Nd:YAG laser using laser diode, was designed and manufactured. The AO Q-switched CW Nd:YAG laser was converted into a high repetition plus-type laser using the AO Q-switch, and two heads were installed inside the cavity in order to improve the laser beam quality. The Nd:YAG laser enhancement was completed by optimization using a simulation for the cavity length, structure and thermal lens effect that greatly effected the laser beam output and quality. As the result of the enhancement, a 30W laser at 532nm and at 5k-Hz was successfully made. Also, the Ti:sapphire laser that will be used for atomic spectroscopy which is pumped by the Nd:YAG laser, was completely designed. As a basic experiment for laser oscillation. We measured the tunability of the laser, and it turned out that the wave tunability range was 730 850 nm. A self-seeding type tunable laser using grating for narrow line width, is planned to be designed due to the fact that the Ti:sapp...

  5. Quality Factor and Microslipping of Fatigue Cracks in Thin Plates at Resonant Vibration

    Science.gov (United States)

    Wincheski, B.; Namkung, M.; Fulton, J. P.

    1993-01-01

    Resonant vibrations have been stimulated in thin metal plates using a non-contacting electromagnetic driver. A sinusoidal force was applied in a swept frequency fashion and the resulting surface displacements were monitored through the use of an acoustic microphone. It has been found that the presence of a fatigue crack in the sample causes a broadening of the second resonance peak. The Q factors of the resonance curves were determined and are directly correlated with the presence of fatigue cracks in the samples. The broadening of the curves is explained in terms of a microslipping at the crack face walls which reduces the amplitude of the resonant vibration by increasing the damping of the system. A comparison is made between the resonance characteristics of fatigue damaged and notched samples, where the stiffness of the two systems is nearly constant while the interaction between crack face walls is eliminated in the latter.

  6. The Development of Vibration System for Applying Magnetic Resonance Elastography (MRE) to the Supraspinatus Muscle.

    Science.gov (United States)

    Ito, Daiki; Numano, Tomokazu; Mizuhara, Kazuyuki; Takamoto, Kouichi; Onishi, Takaaki; Nishijo, Hisao

    2016-01-01

    Palpation is a standard clinical tool to diagnose abnormal stiffness changes in soft tissues. However, it is difficult to palpate the supraspinatus muscle because it locates under the trapezius muscle. The magnetic resonance elastography (MRE) uses harmonic mechanical excitation to quantitatively measure the stiffness (shear modulus) of both the superficial and deep tissues. The purpose of this study was to build a vibration system for applying the MRE to the supraspinatus muscle. In this study, a power amplifier and a pneumatic pressure generator were used to supply vibrations to a vibration pad. Six healthy volunteers underwent MRE. We investigated the effects of position (the head of the humerus and the trapezius muscle) of the vibration pad on the patterns of wave propagation (wave image). When the vibration pad was placed in the trapezius muscle, the wave images represented clear wave propagation. On the other hand, when the vibration pad was placed in the head of the humerus, the wave images represented unclear wave propagation. This result might be caused by wave interferences resulting from the vibrations from bones and an intramuscular tendon of the supraspinatus muscle. The mean shear modulus also was 8.12 ± 1.83 (mean ± SD) kPa, when the vibration pad was placed in the trapezius muscle. Our results demonstrated that the vibration pad should be placed in the trapezius muscle in the MRE of the supraspinatus muscle.

  7. Vibration characteristics of composite piezoceramic plates at resonant frequencies: experiments and numerical calculations.

    Science.gov (United States)

    Huang, C H; Ma, C C

    2001-07-01

    The experimental measurement of the resonant frequencies for the piezoceramic material is generally performed by impedance analysis. In this paper, we employ an optical interferometry method called the amplitude-fluctuation electronic speckle pattern interferometry (AF-ESPI) to investigate the vibration characteristics of piezoceramic/aluminum laminated plates. The AF-ESPI is a powerful tool for the full-field, noncontact, and real-time measurement method of surface displacement for vibrating bodies. As compared with the conventional film recording and optical reconstruction procedures used for holographic interferometry, the interferometric fringes of AF-ESPI are produced instantly by a video recording system. Because the clear fringe patterns measured by the AF-ESPI method will be shown only at resonant frequencies, both the resonant frequencies and corresponding vibration mode shapes are obtained experimentally at the same time. Excellent quality of the interferometric fringe patterns for both the in-plane and out-of-plane vibration mode shapes are demonstrated. Two different configurations of piezoceramic/aluminum laminated plates, which exhibit different vibration characteristics because of the polarization direction, are investigated in detail. From experimental results, we find that some of the out-of-plane vibration modes (Type A) with lower resonant frequencies cannot be measured by the impedance analysis; however, all of the vibration modes of piezoceramic/aluminum laminated plates can be obtained by the AF-ESPI method. Finally, the numerical finite element calculations are also performed, and the results are compared with the experimental measurements. Excellent agreements of the resonant frequencies and mode shapes are obtained for both results.

  8. Theoretical analysis and experimental measurement for resonant vibration of piezoceramic circular plates.

    Science.gov (United States)

    Huang, Chi-Hung; Lin, Yu-Chih; Ma, Chien-Ching

    2004-01-01

    Based on the electroelastic theory for piezoelectric plates, the vibration characteristics of piezoceramic disks with free-boundary conditions are investigated in this work by theoretical analysis, numerical simulation, and experimental measurement. The resonance of thin piezoceramic disks is classified into three types of vibration modes: transverse, tangential, and radial extensional modes. All of these modes are investigated in detail. Two optical techniques, amplitude-fluctuation electronic speckle pattern interferometry (AF-ESPI) and laser Doppler vibrometer (LDV), are used to validate the theoretical analysis. Because the clear fringe patterns are shown only at resonant frequencies, both the resonant frequencies and the corresponding mode shapes are obtained experimentally at the same time by the proposed AF-ESPI method. Good quality of the interferometric fringe patterns for both the transverse and extensional vibration mode shapes are demonstrated. The resonant frequencies of the piezoceramic disk also are measured by the conventional impedance analysis. Both theoretical and experimental results indicate that the transverse and tangential vibration modes cannot be measured by the impedance analysis, and only the resonant frequencies of extensional vibration modes can be obtained. Numerical calculations based on the finite element method also are performed, and the results are compared with the theoretical analysis and experimental measurements. It is shown that the finite element method (FEM) calculations and the experimental results agree fairly well for the resonant frequencies and mode shapes. The resonant frequencies and mode shapes predicted by theoretical analysis and calculated by finite element method are in good agreement, and the difference of resonant frequencies for both results with the thickness-to-diameter (h/D) ratios, ranging from 0.01 to 0.1, are presented.

  9. Stochastic resonance whole body vibration reduces musculoskeletal pain: A randomized controlled trial.

    Science.gov (United States)

    Elfering, Achim; Thomann, Jan; Schade, Volker; Radlinger, Lorenz

    2011-12-18

    To examined the effects of stochastic resonance whole-body vibration training on musculoskeletal pain in young healthy individuals. Participants were 43 undergraduate students of a Swiss University. The study was designed as a randomized controlled trial (RCT) with randomized group allocation. The RCT consisted of two groups each given 12 training sessions during four weeks with either 5 Hz- Training frequency (training condition) or 1.5 Hz Training frequency (control condition). Outcome was current musculoskeletal pain assessed in the evening on each day during the four week training period. Multilevel regression analysis showed musculoskeletal pain was significantly decreased in the training condition whereas there was no change in the control condition (B = -0.023, SE = 0.010, P = 0.021). Decrease in current musculoskeletal pain over four weeks was linear. Stochastic resonance whole-body vibration reduced musculoskeletal pain in young healthy individuals. Stochastic resonance vibration and not any other exercise component within training caused pain reduction.

  10. Laser Spectroscopy of CW Optical-Optical Double Resonance and All-Optical Triple Resonance in Diatomic Sodium Molecules

    Science.gov (United States)

    Whang, Thou-Jen

    The sodium dimer is one of the most interesting molecules studied since the last century due to its simplicity both in theory and in experiment. In this study the Na _2 2^1 Pi _ {rm g} state has been extensively studied through the intermediate A^1Sigma _sp{rm u}{+} state by optical-optical double resonance (OODR) spectroscopy and the 2^3Delta_{rm g}, 3^3Sigma_sp {rm g}{+}, 1^3 Delta_{rm g}, 2 ^3Pi_{rm g}, and 4^3Sigma_sp{rm g}{+} states have been either newly observed or extensively studied through the intermediate perturbed A^1Sigma_sp{ rm u}{+} ~ b^3Pi_{rm u}nuclear hyperfine structures. For these states, most of the Dunham coefficients, RKR potential curves, and absolute vibrational numberings have been determined and are presented in tables and figures. The second part of this work is the spectroscopic study in the Na_2 b^3 Pi_{rm u} state by the perturbation-facilitated optical-optical double resonance -stimulated emission pumping technique (PFOODR-SEP). Because of the spin-forbidden transition from the thermally populated ground state to the b^3Pi_ {rm u} state, it is difficult to investigate the b state except for those levels perturbed by the A^1Sigma_sp{rm u}{+} state due to the spin-orbit interaction. In this study the b^3Pi _{Omega u} state (Omega = 0, 1, and 2 components) has been reached in the region of lower vibrational levels and of higher vibrational levels, most of which are unperturbed. The resultant Dunham coefficients have been obtained from deperturbed molecular constants of each vibrational level. The value of this newly developed technique (all-optical triple resonance) is, however, not only that it can detect unperturbed levels in the b state inaccessible from single photon transition but also that it can generally reduce restrictions imposed by the Franck-Condon principle or by symmetry selection rules. Thus, for example, one can now investigate the long-range molecules such as in the A^1 Sigma_sp{rm u}{+} state and state

  11. Resonant ultrasound spectroscopy for materials with high damping and samples of arbitrary geometry

    Science.gov (United States)

    Remillieux, Marcel C.; Ulrich, T. J.; Payan, Cédric; Rivière, Jacques; Lake, Colton R.; Le Bas, Pierre-Yves

    2015-07-01

    Resonant ultrasound spectroscopy (RUS) is a powerful and established technique for measuring elastic constants of a material with general anisotropy. The first step of this technique consists of extracting resonance frequencies and damping from the vibrational frequency spectrum measured on a sample with free boundary conditions. An inversion technique is then used to retrieve the elastic tensor from the measured resonance frequencies. As originally developed, RUS has been mostly applicable to (i) materials with small damping such that the resonances of the sample are well separated and (ii) samples with simple geometries for which analytical solutions exist. In this paper, these limitations are addressed with a new RUS approach adapted to materials with high damping and samples of arbitrary geometry. Resonances are extracted by fitting a sum of exponentially damped sinusoids to the measured frequency spectrum. The inversion of the elastic tensor is achieved with a genetic algorithm, which allows searching for a global minimum within a discrete and relatively wide solution space. First, the accuracy of the proposed approach is evaluated against numerical data simulated for samples with isotropic symmetry and transversely isotropic symmetry. Subsequently, the applicability of the approach is demonstrated using experimental data collected on a composite structure consisting of a cylindrical sample of Berea sandstone glued to a large piezoelectric disk. In the proposed experiments, RUS is further enhanced by the use of a 3-D laser vibrometer allowing the visualization of most of the modes in the frequency band studied.

  12. Local orientational order in liquids revealed by resonant vibrational energy transfer.

    Science.gov (United States)

    Panman, M R; Shaw, D J; Ensing, B; Woutersen, S

    2014-11-14

    We demonstrate that local orientational ordering in a liquid can be observed in the decay of the vibrational anisotropy caused by resonant transfer of vibrational excitations between its constituent molecules. We show that the functional form of this decay is determined by the (distribution of) angles between the vibrating bonds of the molecules between which energy transfer occurs, and that the initial drop in the decay reflects the average angle between nearest neighbors. We use this effect to observe the difference in local orientational ordering in the two hydrogen-bonded liquids ethanol and N-methylacetamide.

  13. Vibration reduction on a nonlinear flexible structure through resonant control and disturbance estimator

    Science.gov (United States)

    Cazzulani, Gabriele; Resta, Ferruccio; Ripamonti, Francesco

    2012-04-01

    Large mechanical structures are often affected by high level vibrations due to their flexibility. These vibrations can reduce the system performances and lifetime and the use of active vibration control strategies becomes very attractive. In this paper a combination of resonant control and a disturbance estimator is proposed. This solution is able to improve the system performances during the transient motion and also to reject the disturbance forces acting on the system. Both control logics are based on a modal approach, since it allows to describe the structure dynamics considering only few degrees of freedom.

  14. Magnetorheological elastomer vibration isolation of tunable three-dimensional locally resonant acoustic metamaterial

    Science.gov (United States)

    Xu, Zhenlong; Tong, Jie; Wu, Fugen

    2018-03-01

    Magnetorheological elastomers (MREs) are used as cladding in three-dimensional locally resonant acoustic metamaterial (LRAM) cores. The metamaterial units are combined into a vibration isolator. Two types of LRAMs, namely, cubic and spherical kernels, are constructed. The finite element method is used to analyze the elastic band structures, transmittances, and vibration modes of the incident elastic waves. Results show that the central position and width of the LRAM elastic bandgap can be controlled by the application of an external magnetic field; furthermore, they can be adjusted by changing the MRE cladding thickness. These methods contribute to the design of metamaterial MRE vibration isolators.

  15. Vibrational Spectroscopy of the CCl[subscript 4] v[subscript 1] Mode: Theoretical Prediction of Isotopic Effects

    Science.gov (United States)

    Gaynor, James D.; Wetterer, Anna M.; Cochran, Rea M.; Valente, Edward J.; Mayer, Steven G.

    2015-01-01

    Raman spectroscopy is a powerful experimental technique, yet it is often missing from the undergraduate physical chemistry laboratory curriculum. Tetrachloromethane (CCl[subscript 4]) is the ideal molecule for an introductory vibrational spectroscopy experiment and the symmetric stretch vibration contains fine structure due to isotopic variations…

  16. Vibrational resonances of nonrigid vehicles: Polygonization and ripple patterns

    NARCIS (Netherlands)

    Dekker, H.

    2009-01-01

    The well-known phenomenon of ripples on roads has its modern counterpart in ripple patterns on railroads and polygonization of wheels on state-of-the-art lightrail streetcars. Here we study an idealized mechanical suspension model for the vibrational frequency response of a buggy with a nonrigid

  17. On the resonant behavior of longitudinally vibrating accreting rods

    CSIR Research Space (South Africa)

    Shatalov, M

    2012-09-01

    Full Text Available subjected to longitudinal vibrations. This problem is described it terms of the linear classical, Rayleigh-Love and Rayleigh-Bishop models. It is assumed that the rod is fixed at one end and free at the other end and its length is increasing. For solution...

  18. High Resolution-Resonance Ionization Spectroscopy on uranium

    Energy Technology Data Exchange (ETDEWEB)

    Hakimi, Amin, E-mail: hakimi@uni-mainz.de; Fischbach, Thomas [Johannes Gutenberg-Universitaet Mainz, Institut fuer Physik (Germany); Raeder, Sebastian [TRIUMF (Canada); Trautmann, Norbert [Johannes Gutenberg-Universitaet Mainz, Institut fuer Kernchemie (Germany); Wendt, Klaus [Johannes Gutenberg-Universitaet Mainz, Institut fuer Physik (Germany)

    2013-04-15

    High Resolution-Resonance Ionization Spectroscopy (HR-RIS) allows for sensitive probing of atomic structures and energy level schemes even for highly complex systems. This work explores the applicability of commercial diode lasers for isotope selective spectroscopy of uranium. Using narrow bandwidth continuous-wave (cw) diode lasers, multi step excitation processes were investigated involving levels which could be populated with the radiation of 405 nm BluRay{sup Copyright-Sign} laser diodes as a first step for ultra trace analysis of uranium.

  19. Magnetic Resonance Spectroscopy of siRNA-Based Cancer Therapy.

    Science.gov (United States)

    Penet, Marie-France; Chen, Zhihang; Mori, Noriko; Krishnamachary, Balaji; Bhujwalla, Zaver M

    2016-01-01

    Small interfering RNA (siRNA) is routinely used as a biological tool to silence specific genes, and is under active investigation in cancer treatment strategies. Noninvasive magnetic resonance spectroscopy (MRS) provides the ability to assess the functional effects of siRNA-mediated gene silencing in cultured cancer cells, and following nanoparticle-based delivery in tumors in vivo. Here we describe the use of siRNA to downregulate choline kinase, a critical enzyme in choline phospholipid metabolism of cancer cells and tumors, and the use of (1)H MRS of cells and (1)H magnetic resonance spectroscopic imaging (MRSI) of tumors to assess the efficacy of the downregulation.

  20. Spectral methods for study of the G-protein-coupled receptor rhodopsin: I. Vibrational and electronic spectroscopy

    Science.gov (United States)

    Struts, A. V.; Barmasov, A. V.; Brown, M. F.

    2015-05-01

    Here we review the application of modern spectral methods for the study of G-protein-coupled receptors (GPCRs) using rhodopsin as a prototype. Because X-ray analysis gives us immobile snapshots of protein conformations, it is imperative to apply spectroscopic methods for elucidating their function: vibrational (Raman, FTIR), electronic (UV-visible absorption, fluorescence) spectroscopies, and magnetic resonance (electron paramagnetic resonance, EPR), and nuclear magnetic resonance (NMR). In the first of the two companion articles, we discuss the application of optical spectroscopy for studying rhodopsin in a membrane environment. Information is obtained regarding the time-ordered sequence of events in rhodopsin activation. Isomerization of the chromophore and deprotonation of the retinal Schiff base leads to a structural change of the protein involving the motion of helices H5 and H6 in a pH-dependent process. Information is obtained that is unavailable from X-ray crystallography, which can be combined with spectroscopic studies to achieve a more complete understanding of GPCR function.

  1. Vibrational circular dichroism spectroscopy of a spin-triplet bis-(biuretato) cobaltate(III) coordination compound with low-lying electronic transitions

    DEFF Research Database (Denmark)

    Johannessen, Christian; Thulstrup, Peter W.

    2007-01-01

    Vibrational absorption (VA) and vibrational circular dichroism (VCD) spectroscopy was applied in the analysis of vibrational and low lying electronic transitions of a triplet ground state cobalt(III) coordination compound. The spectroscopic measurements were performed on the tetrabutylammonium salt...

  2. Turbulence-induced resonance vibrations cause pollen release in wind-pollinated Plantago lanceolata L. (Plantaginaceae)

    Science.gov (United States)

    Timerman, David; Greene, David F.; Urzay, Javier; Ackerman, Josef D.

    2014-01-01

    In wind pollination, the release of pollen from anthers into airflows determines the quantity and timing of pollen available for pollination. Despite the ecological and evolutionary importance of pollen release, wind–stamen interactions are poorly understood, as are the specific forces that deliver pollen grains into airflows. We present empirical evidence that atmospheric turbulence acts directly on stamens in the cosmopolitan, wind-pollinated weed, Plantago lanceolata, causing resonant vibrations that release episodic bursts of pollen grains. In laboratory experiments, we show that stamens have mechanical properties corresponding to theoretically predicted ranges for turbulence-driven resonant vibrations. The mechanical excitation of stamens at their characteristic resonance frequency caused them to resonate, shedding pollen vigorously. The characteristic natural frequency of the stamens increased over time with each shedding episode due to the reduction in anther mass, which increased the mechanical energy required to trigger subsequent episodes. Field observations of a natural population under turbulent wind conditions were consistent with these laboratory results and demonstrated that pollen is released from resonating stamens excited by small eddies whose turnover periods are similar to the characteristic resonance frequency measured in the laboratory. Turbulence-driven vibration of stamens at resonance may be a primary mechanism for pollen shedding in wind-pollinated angiosperms. The capacity to release pollen in wind can be viewed as a primary factor distinguishing animal- from wind-pollinated plants, and selection on traits such as the damping ratio and flexural rigidity may be of consequence in evolutionary transitions between pollination systems. PMID:25297315

  3. Adsorption-induced symmetry reduction of metal-phthalocyanines studied by vibrational spectroscopy

    Science.gov (United States)

    Sforzini, J.; Bocquet, F. C.; Tautz, F. S.

    2017-10-01

    We investigate the vibrational properties of Pt- and Pd-phthalocyanine (PtPc and PdPc) molecules on Ag(111) with high-resolution electron energy loss spectroscopy (HREELS). In the monolayer regime, both molecules exhibit long-range order. The vibrational spectra prove a flat adsorption geometry. The redshift of specific vibrational modes suggests a moderate interaction of the molecules with the substrate. The presence of asymmetric vibrational peaks indicates an interfacial dynamical charge transfer (IDCT). The molecular orbital that is involved in IDCT is the former Eg lowest unoccupied molecular orbital (LUMO) of the molecules that becomes partially occupied upon adsorption. A group-theoretical analysis of the IDCT modes, based on calculated vibrational frequencies and line shape fits, provides proof for the reduction of the symmetry of the molecule-substrate complex from fourfold D4 h to C2 v(σv) , Cs(σv) , or C2 and the ensuing lifting of the degeneracy of the former LUMO of the molecule. The vibration-based analysis of orbital degeneracies, as carried out here for PtPc/Ag(111) and PdPc/Ag(111), is particularly useful whenever the presence of multiple molecular in-plane orientations at the interface makes the analysis of orbital degeneracies with angle-resolved photoemission spectroscopy difficult.

  4. Damage-free vibrational spectroscopy of biological materials in the electron microscope.

    Science.gov (United States)

    Rez, Peter; Aoki, Toshihiro; March, Katia; Gur, Dvir; Krivanek, Ondrej L; Dellby, Niklas; Lovejoy, Tracy C; Wolf, Sharon G; Cohen, Hagai

    2016-03-10

    Vibrational spectroscopy in the electron microscope would be transformative in the study of biological samples, provided that radiation damage could be prevented. However, electron beams typically create high-energy excitations that severely accelerate sample degradation. Here this major difficulty is overcome using an 'aloof' electron beam, positioned tens of nanometres away from the sample: high-energy excitations are suppressed, while vibrational modes of energies <1 eV can be 'safely' investigated. To demonstrate the potential of aloof spectroscopy, we record electron energy loss spectra from biogenic guanine crystals in their native state, resolving their characteristic C-H, N-H and C=O vibrational signatures with no observable radiation damage. The technique opens up the possibility of non-damaging compositional analyses of organic functional groups, including non-crystalline biological materials, at a spatial resolution of ∼10 nm, simultaneously combined with imaging in the electron microscope.

  5. Vibrational spectroscopy modeling of a drug in molecular solvents and enzymes

    Science.gov (United States)

    Devereux, Christian J.; Fulfer, Kristen D.; Zhang, Xiaoliu; Kuroda, Daniel G.

    2017-09-01

    Modeling of drugs in enzymes is of immensurable value to many areas of science. We present a theoretical study on the vibrational spectroscopy of Rilpivirine, a HIV reverse transcriptase inhibitor, in conventional solvents and in clinically relevant enzymes. The study is based on vibrational spectroscopy modeling of the drug using molecular dynamics simulations, DFT frequency maps, and theory. The modeling of the infrared lineshape shows good agreement with experimental data for the drug in molecular solvents where the local environment motions define the vibrational band lineshape. On the other hand, the theoretical description of the drug in the different enzymes does not match previous experimental findings indicating that the utilized methodology might not apply to heterogeneous environments. Our findings show that the lack of reproducibility might be associated with the development of the frequency map which does not contain all of the possible interactions observed in such systems.

  6. Vibrational and optical spectroscopies integrated with environmental transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Picher, Matthieu; Mazzucco, Stefano [Center for Nanoscale Science and Technology, National Institute of Standards and Technology, Gaithersburg, MD 20899-6203 (United States); Institute for Research in Electronics and Applied Physics, University of Maryland, College Park, MD 20740 (United States); Blankenship, Steve [Center for Nanoscale Science and Technology, National Institute of Standards and Technology, Gaithersburg, MD 20899-6203 (United States); Sharma, Renu, E-mail: renu.sharma@nist.gov [Center for Nanoscale Science and Technology, National Institute of Standards and Technology, Gaithersburg, MD 20899-6203 (United States)

    2015-03-15

    Here, we present a measurement platform for collecting multiple types of spectroscopy data during high-resolution environmental transmission electron microscopy observations of dynamic processes. Such coupled measurements are made possible by a broadband, high-efficiency, free-space optical system. The critical element of the system is a parabolic mirror, inserted using an independent hollow rod and placed below the sample holder which can focus a light on the sample and/or collect the optical response. We demonstrate the versatility of this optical setup by using it to combine in situ atomic-scale electron microscopy observations with Raman spectroscopy. The Raman data is also used to measure the local temperature of the observed sample area. Other applications include, but are not limited to: cathodo- and photoluminescence spectroscopy, and use of the laser as a local, high-rate heating source. - Highlights: • Broadband, high-efficiency design adaptable to other electron microscopes. • Raman spectroscopy integrated with environmental transmission electron microscopy. • Raman spectra peak frequency shifts enable measurement of local sample temperature. • Multiple types of optical spectroscopy enabled, e.g. cathodoluminescence.

  7. Communication: interfacial water structure revealed by ultrafast two-dimensional surface vibrational spectroscopy

    NARCIS (Netherlands)

    Zhang, Z.; Piatkowski, L.; Bakker, H.J.; Bonn, M.

    2011-01-01

    Knowledge of the interfacial water structure is essential for a basic understanding of the many environmental, technological, and biophysical systems in which aqueous interfaces appear. Using ultrafast two-dimensional surface-specific vibrational spectroscopy we show that the structure of heavy

  8. Gravity Resonance Spectroscopy and Einstein-Cartan Gravity

    OpenAIRE

    Abele, Hartmut; Ivanov, Andrei; Jenke, Tobias; Pitschmann, Mario; Geltenbort, Peter

    2015-01-01

    The qBounce experiment offers a new way of looking at gravitation based on quantum interference. An ultracold neutron is reflected in well-defined quantum states in the gravity potential of the Earth by a mirror, which allows to apply the concept of gravity resonance spectroscopy (GRS). This experiment with neutrons gives access to all gravity parameters as the dependences on distance, mass, curvature, energy-momentum as well as on torsion. Here, we concentrate on torsion.

  9. Two-Color Laser Resonance Ionization Spectroscopy of Zirconium Atoms

    Science.gov (United States)

    Hasegawa, Shuichi; Nagamoto, Daisuke

    2017-10-01

    We have performed two-color laser resonance ionization spectroscopy of zirconium atoms to measure the energies of excited states below the third ionization limit. The number of intermediate states that we observed is 19, and energies deduced from the experiments agree with previous data. Complex ionization spectra of the excited states were observed through the intermediate states. The values of the first, second, and third ionization limits were derived from the Rydberg series of the spectra with quantum defect theory.

  10. Brain Biochemistry and Personality: A Magnetic Resonance Spectroscopy Study

    OpenAIRE

    Ryman, Sephira G.; Gasparovic, Chuck; Bedrick, Edward J.; Flores, Ranee A.; Marshall, Alison N.; Jung, Rex E.

    2011-01-01

    To investigate the biochemical correlates of normal personality we utilized proton magnetic resonance spectroscopy ((1)H-MRS). Our sample consisted of 60 subjects ranging in age from 18 to 32 (27 females). Personality was assessed with the NEO Five-Factor Inventory (NEO-FFI). We measured brain biochemistry within the precuneus, the cingulate cortex, and underlying white matter. We hypothesized that brain biochemistry within these regions would predict individual differences across major domai...

  11. Chemometric Analysis of Nuclear Magnetic Resonance Spectroscopy Data

    Energy Technology Data Exchange (ETDEWEB)

    ALAM,TODD M.; ALAM,M. KATHLEEN

    2000-07-20

    Chemometric analysis of nuclear magnetic resonance (NMR) spectroscopy has increased dramatically in recent years. A variety of different chemometric techniques have been applied to a wide range of problems in food, agricultural, medical, process and industrial systems. This article gives a brief review of chemometric analysis of NMR spectral data, including a summary of the types of mixtures and experiments analyzed with chemometric techniques. Common experimental problems encountered during the chemometric analysis of NMR data are also discussed.

  12. Magnetic resonance spectroscopy and imaging for the study of fossils.

    Science.gov (United States)

    Giovannetti, Giulio; Guerrini, Andrea; Salvadori, Piero A

    2016-07-01

    Computed tomography (CT) has long been used for investigating palaeontological specimens, as it is a nondestructive technique which avoids the need to dissolve or ionize the fossil sample. However, magnetic resonance spectroscopy (MRS) and magnetic resonance imaging (MRI) have recently gained ground as analytical tools for examination of palaeontological samples, by nondestructively providing information about the structure and composition of fossils. While MRI techniques are able to reveal the three-dimensional geometry of the trace fossil, MRS can provide information on the chemical composition of the samples. The multidimensional nature of MR (magnetic resonance) signals has potential to provide rich three-dimensional data on the palaeontological specimens and also to help in elucidating paleopathological and paleoecological questions. In this work the verified applications and the emerging uses of MRI and MRS in paleontology are reviewed, with particular attention to fossil spores, fossil plants, ambers, fossil invertebrates, and fossil vertebrate studies. Copyright © 2016 Elsevier Inc. All rights reserved.

  13. Flexural vibrations and resonance of piezoelectric cantilevers with a nonpiezoelectric extension.

    Science.gov (United States)

    Shen, Zuyan; Shih, Wan Y; Shih, Wei-Heng

    2007-10-01

    A piezoelectric cantilever (PEC) is a flexural transducer consisting of a piezoelectric layer [e.g., lead zirconate titanate (PZT)] bonded to a nonpiezoelectric layer (e.g., stainless steel). A PEC with a thin nonpiezoelectric extension has two distinctive sections, each with a different thickness, different axial density, and elastic-modulus profiles and has been increasingly used as an in-situ biosensor. It has the advantages of dipping only the nonpiezoelectric extension part in an aqueous solution without electrically insulating the piezoelectric section as well as serving as the bonding pad for receptor immobilization. In this study, we examined the effect of the thin nonpiezoelectric extension on the flexural resonance spectrum and resonance vibration waveforms of PEC; in particular, how the length ratio between the piezoelectric section and the nonpiezoelectric extension section affects the resonance frequencies and resonance peak intensities of PEC. Theoretical resonance frequencies and resonance vibration waveforms were obtained using an analytical transcendental equation we derived by solving the flexural wave equation. Both experimental and theoretical results showed that the two-section structure distorted the flexural vibration waveforms from those of PEC without an extension. As a result, the higher-mode resonance peaks of PEC with a nonpiezoelectric extension could be higher than the first resonance peak due to the two-section structure. With PEC that has a piezoelectric section of 0.25-mm thick PZT bonded to 0.07 mm thick stainless steel of various length 11 and a 0.07-mm thick nonpiezoelectric extension of length l2, we showed that the first-mode-to-second-mode resonance peak intensity ratio had a maximum of 5.6 at l1/l2 = 0.75 and the first-mode-to-second-mode resonance frequency ratio a minimum of 2.2 at 11/12 = 1.8. These findings will undoubtedly help optimize the design and performance of PEC.

  14. Vibrational spectroscopy on protons and deuterons in proton conducting perovskites

    DEFF Research Database (Denmark)

    Glerup, M.; Poulsen, F.W.; Berg, R.W.

    2002-01-01

    A short review of IR-spectroscopy on protons in perovskite structure oxides is given. The nature of possible proton sites, libration and combination tones and degree of hydrogen bonding is emphasised. Three new spectroscopic experiments and/or interpretations are presented. An IR-microscopy exper...

  15. Double resonance spectroscopy of different conformers of the neurotransmitter amphetamine and its clusters with water

    Energy Technology Data Exchange (ETDEWEB)

    Brause, R. [Institut fuer Physikalische Chemie, Heinrich-Heine-Universitaet, Universitaetsstrasse 1, D-40225 Duesseldorf (Germany); Fricke, H. [Institut fuer Physikalische Chemie, Heinrich-Heine-Universitaet, Universitaetsstrasse 1, D-40225 Duesseldorf (Germany); Gerhards, M. [Institut fuer Physikalische Chemie, Heinrich-Heine-Universitaet, Universitaetsstrasse 1, D-40225 Duesseldorf (Germany); Weinkauf, R. [Institut fuer Physikalische Chemie, Heinrich-Heine-Universitaet, Universitaetsstrasse 1, D-40225 Duesseldorf (Germany); Kleinermanns, K. [Institut fuer Physikalische Chemie, Heinrich-Heine-Universitaet, Universitaetsstrasse 1, D-40225 Duesseldorf (Germany)], E-mail: kleinermanns@uni-duesseldorf.de

    2006-08-21

    In this paper the conformational landscape of amphetamine in the neutral ground state is examined by both spectroscopy and theory. Several spectroscopic methods are used: laser-induced fluorescence (LIF), resonance-enhanced two-photon ionization (R2PI), dispersed fluorescence and IR/R2PI hole burning spectroscopy. The latter two methods provide for the first time vibrationally resolved spectra of the neutral ground state of dl-amphetamine and the amphetamine-(H{sub 2}O){sub 1,2} complexes. Nine stable conformers of the monomer were found by DFT (B3LYP/6-311++G(d,p)) and ab initio (MP2/6-311++G(d,p)) calculations. For conformer analysis the vibrations observed in the IR/R2PI hole burning and dispersed fluorescence spectra obtained from single vibronic levels (SVLF) of a selected conformer were compared with the results of an ab initio normal mode analysis. By this procedure three S{sub 0} {sup {yields}} S{sub 1} transitions in the R2PI spectrum were assigned to three different conformer structures. Another weak transition earlier attributed to another conformer could be assigned to a vibronic band of one of the three conformers. Furthermore spectra of amphetamine-(H{sub 2}O){sub 1,2} are tentatively assigned.

  16. Bayesian normal modes identification and estimation of elastic coefficients in resonant ultrasound spectroscopy

    Science.gov (United States)

    Bernard, Simon; Marrelec, Guillaume; Laugier, Pascal; Grimal, Quentin

    2015-06-01

    Resonant ultrasound spectroscopy is an experimental technique for measuring the stiffness of anisotropic solid materials. The free vibration resonant frequencies of a specimen are measured and the stiffness coefficients of the material adjusted to minimize the difference between experimental and predicted frequencies. An issue of this inverse approach is that the measured frequencies are not easily paired with their predicted counterpart, leading to ambiguities in the definition of the objective function. In the past, this issue has been overcome through trial-and-error methods requiring the experimentalist to find the correct pairing, or through involved experimental methods measuring the shapes of the normal vibration modes in addition to their frequencies. The purpose of this work is to show, through a Bayesian formulation, that the inverse problem can be solved automatically and without requiring additions to the usual experimental setup. The pairing of measured and predicted frequencies is considered unknown, and the joint posterior probability distribution of pairing and stiffness is sampled using Markov chain Monte Carlo. The method is illustrated on two published data sets. The first set includes the exact pairing, allowing validation of the method. The second application deals with attenuative materials, for which many predicted modes cannot be observed, further complicating the inverse problem. In that case, introduction of prior information through Bayesian formulation reduces ambiguities.

  17. Vibration Method for Tracking the Resonant Mode and Impedance of a Microwave Cavity

    Science.gov (United States)

    Barmatz, M.; Iny, O.; Yiin, T.; Khan, I.

    1995-01-01

    A vibration technique his been developed to continuously maintain mode resonance and impedance much between a constant frequency magnetron source and resonant cavity. This method uses a vibrating metal rod to modulate the volume of the cavity in a manner equivalent to modulating an adjustable plunger. A similar vibrating metal rod attached to a stub tuner modulates the waveguide volume between the source and cavity. A phase sensitive detection scheme determines the optimum position of the adjustable plunger and stub turner during processing. The improved power transfer during the heating of a 99.8% pure alumina rod was demonstrated using this new technique. Temperature-time and reflected power-time heating curves are presented for the cases of no tracking, impedance tracker only, mode tracker only and simultaneous impedance and mode tracking. Controlled internal melting of an alumina rod near 2000 C using both tracking units was also demonstrated.

  18. Membrane-type resonator as an effective miniaturized tuned vibration mass damper

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Liang; Au-Yeung, Ka Yan; Yang, Min; Tang, Suet To; Yang, Zhiyu, E-mail: phyang@ust.hk; Sheng, Ping [Department of Physics, Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong (China)

    2016-08-15

    Damping of low frequency vibration by lightweight and compact devices has been a serious challenge in various areas of engineering science. Here we report the experimental realization of a type of miniature low frequency vibration dampers based on decorated membrane resonators. At frequency around 150 Hz, two dampers, each with outer dimensions of 28 mm in diameter and 5 mm in height, and a total mass of 1.78 g which is less than 0.6% of the host structure (a nearly free-standing aluminum beam), can reduce its vibrational amplitude by a factor of 1400, or limit its maximum resonance quality factor to 18. Furthermore, the conceptual design of the dampers lays the foundation and demonstrates the potential of further miniaturization of low frequency dampers.

  19. Energy harvesting from coherent resonance of horizontal vibration of beam excited by vertical base motion

    Energy Technology Data Exchange (ETDEWEB)

    Lan, C. B.; Qin, W. Y. [Department of Engineering Mechanics, Northwestern Polytechnical University, Xi' an 710072 (China)

    2014-09-15

    This letter investigates the energy harvesting from the horizontal coherent resonance of a vertical cantilever beam subjected to the vertical base excitation. The potential energy of the system has two symmetric potential wells. So, under vertical excitation, the system can jump between two potential wells, which will lead to the large vibration in horizontal direction. Two piezoelectric patches are pasted to harvest the energy. From experiment, it is found that the vertical excitation can make the beam turn to be bistable. The system can transform vertical vibration into horizontal vibration of low frequency when excited by harmonic motion. The horizontal coherence resonance can be observed when excited by a vertical white noise. The corresponding output voltages of piezoelectric films reach high values.

  20. Vibrational Spectroscopy of Intramolecular Hydrogen Bonds in the Infrared and Near-Infrared Regions

    DEFF Research Database (Denmark)

    Schrøder, Sidsel Dahl

    and 1,4-diaminobutane). Experimentally, the hydrogen bonds have been studied with vibrational spectroscopy in the infrared and near-infrared regions. The focus is primarily on spectra recorded in the near-infrared regions, which in these studies are dominated by O-H and N-H stretching overtones....... Overtone spectra have been recorded with intracavity laser photoacoustic laser spectroscopy and conventional long path absorption spectroscopy. Theoretically, a combination of electronic structure calculations and local mode models have been employed to guide the assignment of bands in the vibrational......, weak intramolecular hydrogen bonds in methyl lactate, allyl carbinol and methallyl carbinol have been identified and characterized. The effect of substitution of two hydrogen atoms on one of the methylene groups with either methyl groups or tri uoromethyl groups on the intramolecular...

  1. Interactions between directly- and parametrically-driven vibration modes in a micromechanical resonator

    NARCIS (Netherlands)

    Westra, H.J.R.; Karabacak, D.M.; Brongersma, S.H.; Crego-Calama, M.; Van der Zant, H.S.J.; Venstra, W.J.

    2011-01-01

    The interactions between parametrically- and directly-driven vibration modes of a clamped-clamped beam resonator are studied. An integrated piezoelectric transducer is used for direct and parametric excitation. First, the parametric amplification and oscillation of a single mode are analyzed by the

  2. A small-form-factor piezoelectric vibration energy harvester using a resonant frequency-down conversion

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Kyung Ho; Kim, Young-Cheol [Department of System Dynamics, Korea Institute of Machinery and Materials, 156 Gajeongbuk-Ro, Yuseong-Gu, Daejeon 305-343 (Korea, Republic of); Kim, Jae Eun, E-mail: jekim@cu.ac.kr [School of Mechanical and Automotive Engineering, Catholic University of Daegu, 13-13 Hayang-Ro, Hayang-Eup, Gyeongsan-Si, Gyeongsangbuk-Do 712-702 (Korea, Republic of)

    2014-10-15

    While environmental vibrations are usually in the range of a few hundred Hertz, small-form-factor piezoelectric vibration energy harvesters will have higher resonant frequencies due to the structural size effect. To address this issue, we propose a resonant frequency-down conversion based on the theory of dynamic vibration absorber for the design of a small-form-factor piezoelectric vibration energy harvester. The proposed energy harvester consists of two frequency-tuned elastic components for lowering the first resonant frequency of an integrated system but is so configured that an energy harvesting beam component is inverted with respect to the other supporting beam component for a small form factor. Furthermore, in order to change the unwanted modal characteristic of small separation of resonant frequencies, as is the case with an inverted configuration, a proof mass on the supporting beam component is slightly shifted toward a second proof mass on the tip of the energy harvesting beam component. The proposed small-form-factor design capability was experimentally verified using a fabricated prototype with an occupation volume of 20 × 39 × 6.9 mm{sup 3}, which was designed for a target frequency of as low as 100 Hz.

  3. A small-form-factor piezoelectric vibration energy harvester using a resonant frequency-down conversion

    Directory of Open Access Journals (Sweden)

    Kyung Ho Sun

    2014-10-01

    Full Text Available While environmental vibrations are usually in the range of a few hundred Hertz, small-form-factor piezoelectric vibration energy harvesters will have higher resonant frequencies due to the structural size effect. To address this issue, we propose a resonant frequency-down conversion based on the theory of dynamic vibration absorber for the design of a small-form-factor piezoelectric vibration energy harvester. The proposed energy harvester consists of two frequency-tuned elastic components for lowering the first resonant frequency of an integrated system but is so configured that an energy harvesting beam component is inverted with respect to the other supporting beam component for a small form factor. Furthermore, in order to change the unwanted modal characteristic of small separation of resonant frequencies, as is the case with an inverted configuration, a proof mass on the supporting beam component is slightly shifted toward a second proof mass on the tip of the energy harvesting beam component. The proposed small-form-factor design capability was experimentally verified using a fabricated prototype with an occupation volume of 20 × 39 × 6.9 mm3, which was designed for a target frequency of as low as 100 Hz.

  4. Vibration-induced displacement using high-frequency resonators and friction layers

    DEFF Research Database (Denmark)

    Thomsen, Jon Juel

    1998-01-01

    A mathematical model is set up to quantify vibration-induced motions of a slider with an imbedded resonator. A simple approximate expression is presented for predicting average velocities of the slider, agreeing fairly well with numerical integration of the full equations of motion. The simple ex...

  5. Reactivity, vibrational spectroscopy, internal rotation and thermochemical aspects of methylarsine

    Science.gov (United States)

    Viana, Rommel B.

    2017-01-01

    The aim of this investigation was to perform a characterization of the spectroscopic and thermodynamic properties of methylarsine (CH3AsH2). Post-Hartree-Fock, 29 DFT methods and eight different composite methodologies were employed in these analyses. A comparison between harmonic and anharmonic frequency accuracies in reproducing the observable frequencies was performed here. In addition, the CH3AsH2 → CH2AsH3 isomerization barrier energy was estimated in 100 kcal mol- 1, whereas the H2-release routes barrier heights were in the 45-107 kcal mol- 1 range. A rate constant of 10- 66 s- 1 was predicted regarding the isomerization route, while the CH2AsH3 hydrogen elimination mechanism is faster than the methylarsine one. The transition state structure of the CH3AsH2 internal rotational barrier energy varied between 1.0 and 1.4 kcal mol- 1. For the CH2AsH3 internal rotation the estimated barrier heights varied 0.6-2.5 kcal mol- 1. The adiabatic ionization energy and the heat of formation each structure was also calculated here. Table S2 Mean absolute error (MAE, in cm- 1) based in the harmonic frequencies calculated for each method in the prediction of the methylarsine experimental vibrational modes. Table S3 Calculated harmonic (ν, in cm- 1) and anharmonic (ω, in cm- 1) vibrational frequencies in reproducing the methylarsine observed frequencies using the cc-pVTZ basis sets. Table S4. Calculated harmonic (ZPVEHARM, in kcal mol- 1) and anharmonic (ZPVEANHARM, in kcal mol- 1) methylarsine zero-point vibrational energy values (ZPVE) and the difference (ΔZPVE) between both values. Table S5. Arsenic-Carbon bond order indexes for each molecule. Table S6 Properties at As-C bond critical points (BCPs) as electronic charge density [ρ(r)] and its Laplacian [∇2ρ(r)], total energy density [H(r)], ellipticity (ε) and the relationship between local potential energy and local energy density [V(r)/G(r)]. Table S7 Carbon [q(C)] and arsenic [q(As)] atomic charge distribution

  6. Theoretical methods for small-molecule ro-vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lodi, Lorenzo; Tennyson, Jonathan, E-mail: j.tennyson@ucl.ac.u [University College London, Department of Physics and Astronomy, Gower Street, London WC1E 6BT (United Kingdom)

    2010-07-14

    The solution of the first principle equations of quantum mechanics provides an increasingly accurate and predictive approach for solving problems involving atoms and small molecules. A general introduction to the methods used for the ab initio calculation of rotational-vibrational spectra of small molecules is presented, with a strong focus on triatomic systems. The use of multi-reference electronic structure methods to compute molecular potential-energy and dipole-moment surfaces is discussed. Issues related to the construction of such surfaces and the inclusion of corrections due to relativistic and non-Born-Oppenheimer effects are reviewed. The derivation of exact, internal-coordinate nuclear-motion-effective Hamiltonians and their solution using a discrete-variable representation are discussed. Sample results for the water molecules are used throughout the tutorial to illustrate the theoretical and numerical issues in such calculations. (phd tutorial)

  7. Nonlinear vibrational spectroscopy of surfactants at liquid interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Miranda, Paulo B. [Univ. of California, Berkeley, CA (United States)

    1998-12-14

    Surfactants are widely used to modify physical and chemical properties of interfaces. They play an important role in many technological problems. Surfactant monolayer are also of great scientific interest because they are two-dimensional systems that may exhibit a very rich phase transition behavior and can also be considered as a model system for biological interfaces. In this Thesis, we use a second-order nonlinear optical technique (Sum-Frequency Generation - SFG) to obtain vibrational spectra of surfactant monolayer at Iiquidhapor and solid/liquid interfaces. The technique has several advantages: it is intrinsically surface-specific, can be applied to buried interfaces, has submonolayer sensitivity and is remarkably sensitive to the confirmational order of surfactant monolayers.

  8. Vibrational spectroscopy and density functional theory study of ninhydrin

    Science.gov (United States)

    Li, Ran; Sui, Huimin; Liu, Peipie; Chen, Lei; Cheng, Jianbo; Zhao, Bing

    2015-02-01

    In this paper, ninhydrin was designed as a model molecule for theoretical and experimental studies of the molecule structure. Density functional theory (DFT) calculations have been performed to predict the IR and Raman spectra for the molecule. In addition, Fourier transform infrared (FTIR) and Raman spectra of the compound have been obtained experimentally. Based on the modeling results obtained at the B3LYP/6-311++G** level, all FTIR and Raman bands of the compound obtained experimentally were assigned. Our calculated vibrational frequencies are in good agreement with the experimental values. The molecular electrostatic potential surface calculation was performed and the result suggested that the ninhydrin had two potential hydrogen bond donors and four potential hydrogen bond acceptors. HOMO-LUMO gap was also obtained theoretically at B3LYP/6-311++G** level.

  9. Ultrafast vibrational population transfer dynamics in 2-acetylcyclopentanone studied by 2D IR spectroscopy.

    Science.gov (United States)

    Park, Sungnam; Ji, Minbiao

    2011-03-14

    2-Acetylcyclopentanone (2-ACP), which is a β-dicarbonyl compound, undergoes keto-enol isomerization, and its enol tautomers are stabilized by a cyclic intramolecular hydrogen bond. 2-ACP (keto form) has symmetric and asymmetric vibrational modes of the two carbonyl groups at 1748 and 1715 cm(-1) , respectively, which are well separated from the carbonyl modes of its enol tautomers in the FTIR spectrum. We have investigated 2-ACP dissolved in carbon tetrachloride by 2D IR spectroscopy and IR pump-probe spectroscopy. Vibrational population transfer dynamics between the two carbonyl modes were observed by 2D IR spectroscopy. To extract the population exchange dynamics (i.e., the down- and uphill population transfer rate constants), we used the normalized volumes of the cross-peaks with respect to the diagonal peaks at the same emission frequency and the survival and conditional probability functions. As expected, the downhill population transfer time constant (3.2 ps) was measured to be smaller than the uphill population transfer time constant (3.8 ps). In addition, the vibrational population relaxation dynamics of the two carbonyl modes were observed to be the same within the experimental error and were found to be much slower than vibrational population transfer between two carbonyl modes. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Correlating the motion of electrons and nuclei with two-dimensional electronic-vibrational spectroscopy.

    Science.gov (United States)

    Oliver, Thomas A A; Lewis, Nicholas H C; Fleming, Graham R

    2014-07-15

    Multidimensional nonlinear spectroscopy, in the electronic and vibrational regimes, has reached maturity. To date, no experimental technique has combined the advantages of 2D electronic spectroscopy and 2D infrared spectroscopy, monitoring the evolution of the electronic and nuclear degrees of freedom simultaneously. The interplay and coupling between the electronic state and vibrational manifold is fundamental to understanding ensuing nonradiative pathways, especially those that involve conical intersections. We have developed a new experimental technique that is capable of correlating the electronic and vibrational degrees of freedom: 2D electronic-vibrational spectroscopy (2D-EV). We apply this new technique to the study of the 4-(di-cyanomethylene)-2-methyl-6-p-(dimethylamino)styryl-4H-pyran (DCM) laser dye in deuterated dimethyl sulfoxide and its excited state relaxation pathways. From 2D-EV spectra, we elucidate a ballistic mechanism on the excited state potential energy surface whereby molecules are almost instantaneously projected uphill in energy toward a transition state between locally excited and charge-transfer states, as evidenced by a rapid blue shift on the electronic axis of our 2D-EV spectra. The change in minimum energy structure in this excited state nonradiative crossing is evident as the central frequency of a specific vibrational mode changes on a many-picoseconds timescale. The underlying electronic dynamics, which occur on the hundreds of femtoseconds timescale, drive the far slower ensuing nuclear motions on the excited state potential surface, and serve as a excellent illustration for the unprecedented detail that 2D-EV will afford to photochemical reaction dynamics.

  11. Experimental characterization of cantilever-type piezoelectric generator operating at resonance for vibration energy harvesting

    Energy Technology Data Exchange (ETDEWEB)

    Montanini, Roberto, E-mail: rmontanini@unime.it; Quattrocchi, Antonino, E-mail: aquattrocchi@unime.it [University of Messina, Dept. of Engineering, Contrada di Dio, Messina (Italy)

    2016-06-28

    A cantilever-type resonant piezoelectric generator (RPG) has been designed by gluing a PZT patch working in d{sub 31} mode onto a glass fibre reinforced composite cantilever beam with a discrete mass applied on its free end. The electrical and dynamic behaviour of the RPG prototype has been investigated by carrying out laboratory tests aimed to assess the effect of definite design parameters, specifically the electric resistance load and the excitation frequency. Results showed that an optimum resistance load exists, at which power generation is maximized. Moreover, it has been showed that power generation is strongly influenced by the vibration frequency highlighting that, at resonance, output power can be increased by more than one order of magnitude. Possible applications include inertial resonant harvester for energy recovery from vibrating machines, sea waves or wind flux and self-powering of wireless sensor nodes.

  12. High energy resolution off-resonant spectroscopy: A review

    Science.gov (United States)

    Błachucki, Wojciech; Hoszowska, Joanna; Dousse, Jean-Claude; Kayser, Yves; Stachura, Regina; Tyrała, Krzysztof; Wojtaszek, Klaudia; Sá, Jacinto; Szlachetko, Jakub

    2017-10-01

    We review the high energy resolution off-resonant spectroscopy (HEROS) technique. HEROS probes the unoccupied electronic states of matter in a single-shot manner thanks to the combination of off-resonant excitation around atomic core states using wavelength dispersive X-ray detection setups. In this review we provide a general introduction to the field of X-ray spectroscopy together with the specification of the available X-ray techniques and X-ray methodologies. Next, the theoretical description of the HEROS approach is introduced with a special focus on the derivation of the X-ray emission and X-ray absorption correspondence relation at off-resonant excitation conditions. Finally, a number of experimental HEROS reports are reviewed in the field of chemistry and material science. We emphasize the applicability of HEROS to pulsed X-ray sources, like X-ray free electron lasers, and support the review with experimental examples. The review is complemented with perspectives on and possible further applications of the HEROS technique to the field of X-ray science.

  13. Vibrational spectroscopy of reduced ReI complexes of 1,10-phenanthroline and substituted analogues.

    Science.gov (United States)

    Howell, Sarah L; Gordon, Keith C

    2006-04-13

    IR spectroscopy in concert with DFT calculations and resonance Raman spectroelectrochemistry has been used to identify the molecular orbital nature of the singly occupied molecular orbital (SOMO) in reduced [Re(CO)(3)Cl(L)] and [Re(CO)(3)(4-Mepy)(L)](+) complexes, where L = 1,10-phenanthroline and its 4,7-diphenyl- and 3,4,7,8-tetramethyl-substituted analogues. The SOMO of each reduced species considered was found to be of b(1) symmetry, rather than the close lying orbital of a(2) symmetry (within a C(2)(v)() symmetry description of the phenanthroline moiety). This was deduced in a number of ways. First, the average carbonyl band force constants (Deltak(av) = k(av){reduced complex} - k(av){parent complex}) range from -57 to -41 N m(-1) for the series of compounds studied. The value of Deltak(av) relates to the extent of orbital overlap between the ligand MO and the metal dpi MO. These values are consistent with population of a b(1) MO because the wave function amplitude at the chelating nitrogens for this MO is significantly greater than that for a(2) MO. Second, calculations on singly reduced [Re(CO)(3)(4-Mepy)(phen)](+) and [Re(CO)(3)(4-Mepy)(tem)](+) predict population of a b(2) SOMO. The spectra predicted for these species are in close agreement with the vibrational spectroscopic data; for the IR data the shifts in the CO bands are predicted to 6 cm(-1) and the mean absolute deviation between calculated and measured Raman bands was found to be 10 cm(-1).

  14. Vibrational spectroscopy and DFT calculations of flavonoid derriobtusone A

    Science.gov (United States)

    Marques, A. N. L.; Mendes Filho, J.; Freire, P. T. C.; Santos, H. S.; Albuquerque, M. R. J. R.; Bandeira, P. N.; Leite, R. V.; Braz-Filho, R.; Gusmão, G. O. M.; Nogueira, C. E. S.; Teixeira, A. M. R.

    2017-02-01

    Flavonoids are secondary metabolites of plants which perform various functions. One subclass of flavonoid is auronol that can present immunostimulating activity. In this work Fourier-Transform Infrared with Attenuated Total Reflectance (FTIR-ATR) and Fourier-Transform Raman (FT-Raman) spectra of an auronol, derriobtusone A (C18H12O4), were obtained at room temperature. Theoretical calculations using Density Functional Theory (DFT) were performed in order to assign the normal modes and to interpret the spectra of the derriobtusone A molecule. The FTIR-ATR and FT-Raman spectra of the crystal, were recorded at room temperature in the regions 600 cm-1 to 4000 cm-1 and 40 cm-1 to 4000 cm-1, respectively. The normal modes of vibrations were obtained using Density Functional Theory with B3LYP functional and 6-31G+ (d,p) basis set. The calculated frequencies are in good agreement with those obtained experimentally. Detailed assignments of the normal modes present in both the Fourier-Transform infrared and the Fourier-Transform Raman spectra of the crystal are given.

  15. Characterization of the pigment xanthomonadin in the bacterial genus Xanthomonas using micro- and resonance Raman spectroscopy

    Science.gov (United States)

    Paret, Mathews L.; Sharma, Shiv K.; Misra, Anupam K.; Acosta, Tayro; deSilva, Asoka S.; Vowell, Tomie; Alvarez, Anne M.

    2012-06-01

    We used micro- and resonance Raman spectroscopy with 785 nm and 514.5 nm laser excitation, respectively, to characterize a plant pathogenic bacteria, Xanthomonas axonopodis pv. dieffenbachiae D150. The bacterial genus Xathomonas is closely related to bacterial genus Stenotrophomonas that causes an infection in humans. This study has identified for the first time the unique Raman spectra of the carotenoid-like pigment xanthomonadin of the Xanthomonas strain. Xanthomonadin is a brominated aryl-polyene pigment molecule similar to carotenoids. Further studies were conducted using resonance Raman spectroscopy with 514.5 nm laser excitation on several strains of the bacterial genus Xanthomonas isolated from numerous plants from various geographical locations. The current study revealed that the Raman bands representing the vibrations (v1, v2, v3) of the polyene chain of xanthomonadin are 1003-1005 (v3), 1135-1138 (v2), and 1530 (v1). Overtone bands representing xanthomonadin were identified as 2264-2275 (2v2), and combinational bands at 2653-2662 (v1+ v2). The findings from this study validate our previous finding that the Raman fingerprints of xanthomonadin are unique for the genus Xanthomonas. This facilitates rapid identification (~5 minutes) of Xanthomonas spp. from bacterial culture plates. The xanthomonadin marker is different from Raman markers of many other bacterial genus including Agrobacterium, Bacillus, Clavibacter, Enterobacter, Erwinia, Microbacterium, Paenibacillus, and Ralstonia. This study also identified Xanthomonas spp. from bacterial strains isolated from a diseased wheat sample on a culture plate.

  16. Olive fruit growth and ripening as seen by vibrational spectroscopy.

    Science.gov (United States)

    López-Sánchez, Macarena; Ayora-Cañada, María José; Molina-Díaz, Antonio

    2010-01-13

    The aim of this work was to examine the potential of ATR-FTIR and Raman spectroscopies to evaluate changes happening during the development and maturation of olive fruit. To do this, the spectra of the different parts of the olive (skin, flesh and stone) have been measured at different stages of development. The evolution of different spectral bands has been related to the content of olive constituents like triglycerides, water, carotenoids and phenolic compounds. Oil accumulation can be followed using both FTIR and Raman spectroscopy. The increase in bands at 1746 cm(-1) (ATR-FTIR) and 1440 cm(-1) (Raman) correlates well with the oil content in the fruit determined using the standard Soxhlet extraction method. In the case of overripe olives ATR-FTIR does not provide a representative spectrum of the olive flesh due to the accumulation of water on the surface of the ATR crystal. The increase of the content in carotenoids and phenolic compounds during olive growing and their decrease during the ripening phase can be successfully monitored by means of the Raman bands at 1525 and 1605 cm(-1), respectively.

  17. A microwave resonator for limiting depth sensitivity for electron paramagnetic resonance spectroscopy of surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Sidabras, Jason W.; Varanasi, Shiv K.; Hyde, James S. [Department of Biophysics, Medical College of Wisconsin, Milwaukee, Wisconsin 53211 (United States); Mett, Richard R. [Department of Biophysics, Medical College of Wisconsin, Milwaukee, Wisconsin 53211 (United States); Department of Physics and Chemistry, Milwaukee School of Engineering, Milwaukee, Wisconsin 53202 (United States); Swarts, Steven G. [Department of Radiation Oncology, University of Florida, Gainesville, Florida, 32610 (United States); Swartz, Harold M. [Department of Radiology, Geisel Medical School at Dartmouth, Hanover, New Hampshire 03755 (United States)

    2014-10-15

    A microwave Surface Resonator Array (SRA) structure is described for use in Electron Paramagnetic Resonance (EPR) spectroscopy. The SRA has a series of anti-parallel transmission line modes that provides a region of sensitivity equal to the cross-sectional area times its depth sensitivity, which is approximately half the distance between the transmission line centers. It is shown that the quarter-wave twin-lead transmission line can be a useful element for design of microwave resonators at frequencies as high as 10 GHz. The SRA geometry is presented as a novel resonator for use in surface spectroscopy where the region of interest is either surrounded by lossy material, or the spectroscopist wishes to minimize signal from surrounding materials. One such application is in vivo spectroscopy of human finger-nails at X-band (9.5 GHz) to measure ionizing radiation dosages. In order to reduce losses associated with tissues beneath the nail that yield no EPR signal, the SRA structure is designed to limit depth sensitivity to the thickness of the fingernail. Another application, due to the resonator geometry and limited depth penetration, is surface spectroscopy in coating or material science. To test this application, a spectrum of 1.44 μM of Mg{sup 2+} doped polystyrene 1.1 mm thick on an aluminum surface is obtained. Modeling, design, and simulations were performed using Wolfram Mathematica (Champaign, IL; v. 9.0) and Ansys High Frequency Structure Simulator (HFSS; Canonsburg, PA; v. 15.0). A micro-strip coupling circuit is designed to suppress unwanted modes and provide a balanced impedance transformation to a 50 Ω coaxial input. Agreement between simulated and experimental results is shown.

  18. A microwave resonator for limiting depth sensitivity for electron paramagnetic resonance spectroscopy of surfaces.

    Science.gov (United States)

    Sidabras, Jason W; Varanasi, Shiv K; Mett, Richard R; Swarts, Steven G; Swartz, Harold M; Hyde, James S

    2014-10-01

    A microwave Surface Resonator Array (SRA) structure is described for use in Electron Paramagnetic Resonance (EPR) spectroscopy. The SRA has a series of anti-parallel transmission line modes that provides a region of sensitivity equal to the cross-sectional area times its depth sensitivity, which is approximately half the distance between the transmission line centers. It is shown that the quarter-wave twin-lead transmission line can be a useful element for design of microwave resonators at frequencies as high as 10 GHz. The SRA geometry is presented as a novel resonator for use in surface spectroscopy where the region of interest is either surrounded by lossy material, or the spectroscopist wishes to minimize signal from surrounding materials. One such application is in vivo spectroscopy of human finger-nails at X-band (9.5 GHz) to measure ionizing radiation dosages. In order to reduce losses associated with tissues beneath the nail that yield no EPR signal, the SRA structure is designed to limit depth sensitivity to the thickness of the fingernail. Another application, due to the resonator geometry and limited depth penetration, is surface spectroscopy in coating or material science. To test this application, a spectrum of 1.44 μM of Mg(2+) doped polystyrene 1.1 mm thick on an aluminum surface is obtained. Modeling, design, and simulations were performed using Wolfram Mathematica (Champaign, IL; v. 9.0) and Ansys High Frequency Structure Simulator (HFSS; Canonsburg, PA; v. 15.0). A micro-strip coupling circuit is designed to suppress unwanted modes and provide a balanced impedance transformation to a 50 Ω coaxial input. Agreement between simulated and experimental results is shown.

  19. Electron-Induced Vibrational Spectroscopy. A New and Unique Tool To Unravel the Molecular Structure of Polymer Surfaces

    NARCIS (Netherlands)

    Pireaux, J.J.; Gregoire, Ch.; Caudano, R.; Rei Vilar, M.; Brinkhuis, R.; Schouten, A.J.

    1991-01-01

    Among the surface-sensitive spectroscopies used to characterize clean and surface-modified polymers, one technique has rather recently emerged as a very promising complementary tool. High-resolution electron energy loss spectroscopy, or electron-induced vibrational spectroscopy, has potentially all

  20. A resonant electromagnetic vibration energy harvester for intelligent wireless sensor systems

    Energy Technology Data Exchange (ETDEWEB)

    Qiu, Jing, E-mail: jingqiu@cqu.edu.cn; Wen, Yumei; Li, Ping; Liu, Xin; Chen, Hengjia; Yang, Jin [Sensors and Instruments Research Center, College of Optoelectronic Engineering, Chongqing University, Chongqing 400044 (China)

    2015-05-07

    Vibration energy harvesting is now receiving more interest as a means for powering intelligent wireless sensor systems. In this paper, a resonant electromagnetic vibration energy harvester (VEH) employing double cantilever to convert low-frequency vibration energy into electrical energy is presented. The VEH is made up of two cantilever beams, a coil, and magnetic circuits. The electric output performances of the proposed electromagnetic VEH have been investigated. With the enhancement of turns number N, the optimum peak power of electromagnetic VEH increases sharply and the resonance frequency deceases gradually. When the vibration acceleration is 0.5 g, we obtain the optimum output voltage and power of 9.04 V and 50.8 mW at frequency of 14.9 Hz, respectively. In a word, the prototype device was successfully developed and the experimental results exhibit a great enhancement in the output power and bandwidth compared with other traditional electromagnetic VEHs. Remarkably, the proposed resonant electromagnetic VEH have great potential for applying in intelligent wireless sensor systems.

  1. Vibration-synchronized magnetic resonance imaging for the detection of myocardial elasticity changes.

    Science.gov (United States)

    Elgeti, Thomas; Tzschätzsch, Heiko; Hirsch, Sebastian; Krefting, Dagmar; Klatt, Dieter; Niendorf, Thoralf; Braun, Jürgen; Sack, Ingolf

    2012-04-01

    Vibration synchronized magnetic resonance imaging of harmonically oscillating tissue interfaces is proposed for cardiac magnetic resonance elastography. The new approach exploits cardiac triggered cine imaging synchronized with extrinsic harmonic stimulation (f = 22.83 Hz) to display oscillatory tissue deformations in magnitude images. Oscillations are analyzed by intensity threshold-based image processing to track wave amplitude variations over the cardiac cycle. In agreement to literature data, results in 10 volunteers showed that endocardial wave amplitudes during systole (0.13 ± 0.07 mm) were significantly lower than during diastole (0.34 ± 0.14 mm, P magnetic resonance imaging improves the temporal resolution of magnetic resonance elastography as it overcomes the use of extra motion encoding gradients, is less sensitive to susceptibility artifacts, and does not suffer from dynamic range constraints frequently encountered in phase-based magnetic resonance elastography. Copyright © 2012 Wiley Periodicals, Inc.

  2. Gravity resonance spectroscopy constrains dark energy and dark matter scenarios.

    Science.gov (United States)

    Jenke, T; Cronenberg, G; Burgdörfer, J; Chizhova, L A; Geltenbort, P; Ivanov, A N; Lauer, T; Lins, T; Rotter, S; Saul, H; Schmidt, U; Abele, H

    2014-04-18

    We report on precision resonance spectroscopy measurements of quantum states of ultracold neutrons confined above the surface of a horizontal mirror by the gravity potential of Earth. Resonant transitions between several of the lowest quantum states are observed for the first time. These measurements demonstrate that Newton's inverse square law of gravity is understood at micron distances on an energy scale of 10-14  eV. At this level of precision, we are able to provide constraints on any possible gravitylike interaction. In particular, a dark energy chameleon field is excluded for values of the coupling constant β>5.8×108 at 95% confidence level (C.L.), and an attractive (repulsive) dark matter axionlike spin-mass coupling is excluded for the coupling strength gsgp>3.7×10-16 (5.3×10-16) at a Yukawa length of λ=20  μm (95% C.L.).

  3. Gravity Resonance Spectroscopy Constrains Dark Energy and Dark Matter Scenarios

    Science.gov (United States)

    Jenke, T.; Cronenberg, G.; Burgdörfer, J.; Chizhova, L. A.; Geltenbort, P.; Ivanov, A. N.; Lauer, T.; Lins, T.; Rotter, S.; Saul, H.; Schmidt, U.; Abele, H.

    2014-04-01

    We report on precision resonance spectroscopy measurements of quantum states of ultracold neutrons confined above the surface of a horizontal mirror by the gravity potential of Earth. Resonant transitions between several of the lowest quantum states are observed for the first time. These measurements demonstrate that Newton's inverse square law of gravity is understood at micron distances on an energy scale of 10-14 eV. At this level of precision, we are able to provide constraints on any possible gravitylike interaction. In particular, a dark energy chameleon field is excluded for values of the coupling constant β >5.8×108 at 95% confidence level (C.L.), and an attractive (repulsive) dark matter axionlike spin-mass coupling is excluded for the coupling strength gsgp>3.7×10-16 (5.3×10-16) at a Yukawa length of λ =20 μm (95% C.L.).

  4. Breathers in Josephson junction ladders: resonances and electromagnetic wave spectroscopy.

    Science.gov (United States)

    Miroshnichenko, A E; Flach, S; Fistul, M V; Zolotaryuk, Y; Page, J B

    2001-12-01

    We present a theoretical study of the resonant interaction between dynamical localized states (discrete breathers) and linear electromagnetic excitations (EE's) in Josephson junction ladders. By making use of direct numerical simulations we find that such an interaction manifests itself by resonant steps and various sharp switchings (voltage jumps) in the current-voltage characteristics. Moreover, the power of ac oscillations away from the breather center (the breather tail) displays singularities as the externally applied dc bias decreases. All these features may be mapped to the spectrum of EE's that has been derived analytically and numerically. Using an improved analysis of the breather tail, a spectroscopy of the EE's is developed. The nature of breather instability driven by localized EE's is established.

  5. Magnetic Resonance Imaging and Spectroscopy in Cancer Theranostic Imaging.

    Science.gov (United States)

    Penet, Marie-France; Jin, Jiefu; Chen, Zhihang; Bhujwalla, Zaver M

    2016-10-01

    With its exquisite anatomical resolution and wide-ranging functional imaging capabilities, magnetic resonance imaging (MRI) has found multiple applications in detection, staging, and monitoring treatment response in cancer. The metabolic information provided by magnetic resonance spectroscopy (MRS) is being actively investigated to complement MRI parameters, as well as existing biomarkers, in cancer detection and in monitoring response to treatment. Located at the interface of detection and therapy, theranostic imaging is a rapidly expanding new field that is showing significant promise for precision medicine of cancer. Innovations in the development of novel nanoparticles decorated with imaging reporters that can be used to deliver therapeutic cargo to specific cells and environments have provided new roles for MRI and MRS in theranostic imaging.

  6. Resonance Raman spectroscopy in one-dimensional carbon materials

    Directory of Open Access Journals (Sweden)

    Dresselhaus Mildred S.

    2006-01-01

    Full Text Available Brazil has played an important role in the development and use of resonance Raman spectroscopy as a powerful characterization tool for materials science. Here we present a short history of Raman scattering research in Brazil, highlighting the important contributions to the field coming from Brazilian researchers in the past. Next we discuss recent and important contributions where Brazil has become a worldwide leader, that is on the physics of quasi-one dimensional carbon nanotubes. We conclude this article by presenting results from a very recent resonance Raman study of exciting new materials, that are strictly one-dimensional carbon chains formed by the heat treatment of very pure double-wall carbon nanotube samples.

  7. Vibrational Inelastic Electron Tunneling Spectroscopy of Single Acetylene Molecules Adsorbed on Copper (100) Surface

    OpenAIRE

    Jiang, Chi-Lun

    2015-01-01

    With a 600mk homebuilt UHV STM system, we studied molecular vibration at the solid surface with inelastic electron tunneling spectroscopy (IETS) of Acetylene single molecules adsorbed on Cu(100) surface. The identification of vibrational IETS features with normalized conductance change (Δσ/σ) as low as 0.24% in dI2/d2V spectra was demonstrated. Five vibrational modes with energy level at 117.70meV (Δσ/σ =0.42%), 84.07meV (Δσ/σ =0.24%), 58.46meV (Δσ/σ =1.18%), 34.80meV (Δσ/σ =0.65% ) and 22.1...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-07-28

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

  9. Vibrational Properties of a Monolayer Silicene Sheet Studied by Tip-Enhanced Raman Spectroscopy

    Science.gov (United States)

    Sheng, Shaoxiang; Wu, Jiang-bin; Cong, Xin; Li, Wenbin; Gou, Jian; Zhong, Qing; Cheng, Peng; Tan, Ping-heng; Chen, Lan; Wu, Kehui

    2017-11-01

    Combining ultrahigh sensitivity, spatial resolution, and the capability to resolve chemical information, tip-enhanced Raman spectroscopy (TERS) is a powerful tool to study molecules or nanoscale objects. Here we show that TERS can also be a powerful tool in studying two-dimensional materials. We have achieved a 109 Raman signal enhancement and a 0.5 nm spatial resolution using monolayer silicene on Ag(111) as a prototypical 2D material system. Because of the selective enhancement on Raman modes with vertical vibrational components in TERS, our experiment provides direct evidence of the origination of Raman modes in silicene. Furthermore, the ultrahigh sensitivity of TERS allows us to identify different vibrational properties of silicene phases, which differ only in the bucking direction of the Si-Si bonds. Local vibrational features from defects and domain boundaries in silicene can also be identified.

  10. Transverse Resonant Vibration of Non-Bearing Structures Caused by Wind

    Science.gov (United States)

    Jendzelovsky, Norbert; Antal, Roland

    2017-10-01

    Nowadays, there are increasing use of very thin, subtle and light structures in the field of building constructions. We can find such a structures as part of roofs or design facades. By using these lamellas like, non-bearing structures as a part of architectural design of buildings, it is necessary to consider wind effects on these structures. Subtle structures of this type are prone to vibration in the transverse direction of the wind flow. The fact that the vibration occurs depends on wind parameters (wind velocity, direction of an air flow) and it also depends on the properties of lamella (shape, length, mass, natural frequency, support type). The principal idea of this article is to show susceptibility of lamellae-like structures to transverse resonant vibration caused by the phenomenon called Von Karman effect. Comparison of susceptibility to transverse resonance vibration was analysed on the different shapes of lamellas loaded by different wind speed. Analysis was based on usage of empirically derived equations. Von Karman effect arise from wind flow past an object. Turbulence in the form of vortices are formed at the object and shed into the flowing stream intermittently. The potential problem is that this turbulence can induce vibrations into the lamella itself. In terms of this vibration problem, two frequencies are interesting. Von Karman shedding frequency is the frequency at which the vortices are formed and shed at the object. The vortex-shedding frequency increases with the velocity of the wind flow and decreases with the size of the object. Natural frequency of the object depends on the construction of the lamella itself. Parameters of lamella as a shape, mass, length, elasticity modulus of material and support types are directly involved in the calculation of natural frequency. Worst case scenario in the term of transverse resonant vibration occurs when the natural frequency of lamella is equal to the vortex-shedding frequency. In this case

  11. Susceptibility-Weighted Imaging and Magnetic Resonance Spectroscopy in Concussion.

    Science.gov (United States)

    Kirov, Ivan I; Whitlow, Christopher T; Zamora, Carlos

    2018-02-01

    Although susceptibility-weighted imaging (SWI) studies have suggested an increased number of microhemorrhages in concussion, most show no significant differences compared with controls. There have been mixed results on using SWI to predict neurologic outcomes. Drawbacks include inability to time microhemorrhages and difficulty in attributing them to the concussion. Magnetic resonance spectroscopy (MRS) in concussion can identify metabolic abnormalities, with many studies showing correlations with clinical outcome. Applications in individual patients are impeded by conflicting data and lack of consensus on an optimal protocol. Therefore, currently MRS has most utility in group-level comparisons designed to reveal the pathophysiology of concussion. Copyright © 2017 Elsevier Inc. All rights reserved.

  12. Collinear Resonance Ionization Spectroscopy of Neutron-Deficient Francium Isotopes

    CERN Document Server

    Flanagan, K T; Ruiz, R F Garcia; Budincevic, I; Procter, T J; Fedosseev, V N; Lynch, K M; Cocolios, T E; Marsh, B A; Neyens, G; Strashnov, I; Stroke, H H; Rossel, R E; Heylen, H; Billowes, J; Rothe, S; Bissell, M L; Wendt, K D A; de Groote, R P; De Schepper, S

    2013-01-01

    The magnetic moments and isotope shifts of the neutron-deficient francium isotopes Fr202-205 were measured at ISOLDE-CERN with use of collinear resonance ionization spectroscopy. A production-to-detection efficiency of 1\\% was measured for Fr-202. The background from nonresonant and collisional ionization was maintained below one ion in 10(5) beam particles. Through a comparison of the measured charge radii with predictions from the spherical droplet model, it is concluded that the ground-state wave function remains spherical down to Fr-205, with a departure observed in Fr-203 (N = 116).

  13. Neutron resonance spin echo spectroscopy on split modes

    Energy Technology Data Exchange (ETDEWEB)

    Habicht, K [Helmholtz-Zentrum Berlin fuer Materialien und Energie, Lise-Meitner-Campus, Hahn-Meitner Platz 1, D-14109 Berlin (Germany); Enderle, M [Institut Laue-Langevin, BP 156-38042 Grenoble Cedex 9 (France); Faak, B [Commissariat a l' Energie Atomique, INAC, SPSMS, 38054 Grenoble (France); Hradil, K [Institut fuer Physikalische Chemie, Georg-August-Universitaet Goettingen, Aussenstelle am FRM II, Lichtenbergstrasse 1, D-85747 Garching (Germany); Boeni, P [Physik-Department E21, Technische Universitaet Muenchen, D-85747 Garching (Germany); Keller, T, E-mail: habicht@helmholtz-berlin.d [ZWE FRMII, TU Munich, Lichtenbergstrasse 1, D-85747 Garching (Germany)

    2010-02-01

    We present an analytical formalism investigating effects of multiple excitations with different dispersion parameters in the context of neutron resonance spin echo spectroscopy. This allows identifying conditions to obtain high-resolution information on the energy split of two dispersive modes which may differ or not in their local energy gradient. Comparison to experimental data is provided by recent measurements on magnon excitations in RbMnF{sub 3}. Potential future applications are investigations of hybridized phonon or magnon modes or mixed excitations.

  14. Collinear Resonance Ionization Spectroscopy of Neutron-Deficient Francium Isotopes

    Science.gov (United States)

    Flanagan, K. T.; Lynch, K. M.; Billowes, J.; Bissell, M. L.; Budinčević, I.; Cocolios, T. E.; de Groote, R. P.; De Schepper, S.; Fedosseev, V. N.; Franchoo, S.; Garcia Ruiz, R. F.; Heylen, H.; Marsh, B. A.; Neyens, G.; Procter, T. J.; Rossel, R. E.; Rothe, S.; Strashnov, I.; Stroke, H. H.; Wendt, K. D. A.

    2013-11-01

    The magnetic moments and isotope shifts of the neutron-deficient francium isotopes Fr202-205 were measured at ISOLDE-CERN with use of collinear resonance ionization spectroscopy. A production-to-detection efficiency of 1% was measured for Fr202. The background from nonresonant and collisional ionization was maintained below one ion in 105 beam particles. Through a comparison of the measured charge radii with predictions from the spherical droplet model, it is concluded that the ground-state wave function remains spherical down to Fr205, with a departure observed in Fr203 (N=116).

  15. Process Analytical Techniques Based on In-Line Vibrational Spectroscopy and their Industrial Applications

    Directory of Open Access Journals (Sweden)

    Jednačak, T.

    2013-03-01

    Full Text Available Process analytical techniques (PAT involve the monitoring and control of physical and chemical processes as well as the identification of important process parameters in order to obtain the products with desired properties. PAT have been applied in various industrial process phases to ensure better process understanding, quality by optimal design and determination of process disturbances in time. In-line vibrational spectroscopic techniques are one of the major process analytical techniques used today. The most frequently used in-line vibrational spectroscopic techniques are near infrared spectroscopy (NIR, attenuated total reflectance middle infrared spectroscopy (ATR-MIR and Raman spectroscopy (Table 1, Figs. 1 and 2. They provide in situ real-time monitoring of the production processes by using different types of in-line probes (Figs. 3–5 which reduce exposure to hazardous materials and contamination, sample degradation or equilibrium perturbations in the reaction system. Due to the aforementioned advantages, in-line vibrational spectroscopic techniques have been successfully applied for different industrial pur- poses. The analysis of characteristic vibrational bands in in-line infrared and Raman spectra enable the monitoring of different processes such as crystallization, dissolution, polimorphic transitions and chemical reactions (Scheme 1, Figs. 6 and 7. The obtained data are, due to their complexity, very often further processed by multivariate data analysis methods (Fig. 9, such as principal components analysis (PCA and partial least squares (PLS. The basic principles of PCA and PLS are shown in Fig. 8. A number of different in-line vibrational spectroscopic techniques as well as multivariate data analysis methods have been developed recently, but in this article only the most important and most frequently used techniques are described.   KUI – 7/2013 Received April 10, 2012 Accepted July 18, 2012

  16. Two-dimensional vibrational spectroscopy of rotaxane-based molecular machines.

    Science.gov (United States)

    Bodis, Pavol; Panman, Matthijs R; Bakker, Bert H; Mateo-Alonso, Aurelio; Prato, Maurizio; Buma, Wybren Jan; Brouwer, Albert M; Kay, Euan R; Leigh, David A; Woutersen, Sander

    2009-09-15

    It has recently become possible to synthesize mechanical devices the size of a single molecule. Although it is tempting to regard such molecular machines as nanoscale versions of their macroscopic analogs, many notions from macroscopic mechanics no longer apply at a molecular level. For instance, the concept of viscous friction is meaningless for a molecular machine because the size of the solvent molecules that cause the friction is comparable to that of the machine itself. Furthermore, in many cases, the interactions between a molecular machine and its surroundings are comparable to the force driving the machine. As a result, a certain amount of intrinsic randomness exists in the motion of molecular machines, and the details of their mechanics are largely unknown. For a detailed understanding of the mechanical behavior of molecular machines, experiments that probe their motion on an ultrafast time scale, such as two-dimensional (2D) vibrational spectroscopy, are essential. This method uses coupling between vibrational modes in a molecule to investigate the molecular conformation. The coupling shows up as off-diagonal peaks in a 2D graph of the vibrational response of the molecule, analogous to the spin coupling observed in multidimensional NMR spectroscopy. Both spin coupling and vibrational coupling are sensitive probes of the molecular conformation, but 2D vibrational spectroscopy shows orders of magnitude better time resolution than NMR. In this Account, we use 2D vibrational spectroscopy to study molecular machines based on rotaxanes. These devices consist of a linear thread and a macrocycle that is noncovalently locked onto the thread. In the rotaxanes we study, the macrocycle and the thread both contain CO and NH groups. By determining the coupling between the stretching modes of these goups from the cross peaks in the 2D spectrum, we directly and quantitatively probe the relative position and orientation of the macrocycle and the thread for both a small

  17. Turbulence-induced resonance vibrations cause pollen release in wind-pollinated Plantago lanceolata L. (Plantaginaceae).

    Science.gov (United States)

    Timerman, David; Greene, David F; Urzay, Javier; Ackerman, Josef D

    2014-12-06

    In wind pollination, the release of pollen from anthers into airflows determines the quantity and timing of pollen available for pollination. Despite the ecological and evolutionary importance of pollen release, wind-stamen interactions are poorly understood, as are the specific forces that deliver pollen grains into airflows. We present empirical evidence that atmospheric turbulence acts directly on stamens in the cosmopolitan, wind-pollinated weed, Plantago lanceolata, causing resonant vibrations that release episodic bursts of pollen grains. In laboratory experiments, we show that stamens have mechanical properties corresponding to theoretically predicted ranges for turbulence-driven resonant vibrations. The mechanical excitation of stamens at their characteristic resonance frequency caused them to resonate, shedding pollen vigorously. The characteristic natural frequency of the stamens increased over time with each shedding episode due to the reduction in anther mass, which increased the mechanical energy required to trigger subsequent episodes. Field observations of a natural population under turbulent wind conditions were consistent with these laboratory results and demonstrated that pollen is released from resonating stamens excited by small eddies whose turnover periods are similar to the characteristic resonance frequency measured in the laboratory. Turbulence-driven vibration of stamens at resonance may be a primary mechanism for pollen shedding in wind-pollinated angiosperms. The capacity to release pollen in wind can be viewed as a primary factor distinguishing animal- from wind-pollinated plants, and selection on traits such as the damping ratio and flexural rigidity may be of consequence in evolutionary transitions between pollination systems. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

  18. Resonant electron-impact excitation of vibrational modes in polyatomic molecules

    Science.gov (United States)

    Cartwright, David C.; Trajmar, Sandor

    1996-04-01

    Measured differential cross sections (DCSs) for electron-impact excitation of bending vibrational modes involving an odd number of vibrational quanta in 0953-4075/29/8/018/img5 by 4 eV incident energy electrons display a strong trend to zero for forward and backward scattering which is characteristic of `symmetry-forbidden' transitions. This DCS behaviour is postulated here to be produced by a Feshbach resonant mechanism involving a low-lying bent excited state of 0953-4075/29/8/018/img5. The model described here identifies three additional low-lying bent excited states of 0953-4075/29/8/018/img5 which could also be parent states for core-excited Feshbach resonances, one of which may play a role in dissociative attachment in this 3.5 - 5.0 eV energy region. The resonant vibrational excitation mechanism proposed here is also believed to be operative in other polyatomic molecules and could be investigated by performing selected electron energy-loss measurements within the lowest energy resonance regions of the molecules 0953-4075/29/8/018/img8 and 0953-4075/29/8/018/img9.

  19. VSI@ESS: Case study for a vibrational spectroscopy instrument at the european spallation source

    Directory of Open Access Journals (Sweden)

    Zoppi Marco

    2015-01-01

    Full Text Available Neutron Vibrational Spectroscopy is a well-established experimental technique where elementary excitations at relatively high frequency are detected via inelastic neutron scattering. This technique attracts a high interest in a large fraction of the scientific community in the fields of chemistry, materials science, physics, and biology, since one of its main applications exploits the large incoherent scattering cross section of the proton with respect to all the other elements, whose dynamics can be spectroscopically detected, even if dissolved in very low concentration in materials composed of much heavier atoms. We have proposed a feasibility study for a Vibrational Spectroscopy Instrument (VSI at the European Spallation Source ESS. Here, we will summarize the preliminary design calculations and the corresponding McStas simulation results for a possible ToF, Inverted Geometry, VSI beamline.

  20. Synthesis, conductivity, and vibrational spectroscopy of tetraphenylphosphonium bis(trifluoromethanesulfonyl)imide

    Science.gov (United States)

    Haddad, Boumediene; Paolone, Annalisa; Villemin, Didier; Taqiyeddine, Moumene; Belarbi, El-habib; Bresson, Serge; Rahmouni, Mustapha; Dhumal, Nilesh R.; Kim, Hyung J.; Kiefer, Johannes

    2017-10-01

    The reaction of lithium bis(trifluoromethanesulfonyl)imide with tetraphenylphosphonium bromide in water leads to the formation of tetraphenylphosphonium bis(trifluoromethanesulfonyl)imide ([PPh4+][(CF3SO2)2N-]). The obtained compound was identified by means of 1H, 13C, 19F and 31P NMR spectroscopy. Although it has a structure similar to ionic liquids, it exhibits a melting point above 100 °C. Besides describing the synthesis, a detailed characterization of its conductivity and vibrational spectroscopic properties is presented. For the latter, FT-Raman and FTIR/ATR spectroscopies are used in the wavenumber range from 150 to 3500 cm-1 and from 600 to 3500 cm-1, respectively. Density functional theory calculations reveal a minor influence of the interionic interactions on the vibrational structure. Consequently, the computational vibrational spectra of the isolated ions show a good agreement with the experimental data. A detailed vibrational assignment is presented. Furthermore, the conductivity data indicate a solid-solid phase transition about 130 K below the melting point.

  1. Spectroscopy

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    This introductory booklet covers the basics of molecular spectroscopy, infrared and Raman methods, instrumental considerations, symmetry analysis of molecules, group theory and selection rules, as well as assignments of fundamental vibrational modes in molecules.......This introductory booklet covers the basics of molecular spectroscopy, infrared and Raman methods, instrumental considerations, symmetry analysis of molecules, group theory and selection rules, as well as assignments of fundamental vibrational modes in molecules....

  2. High Quality Factor 80 MHz Microelectromechanical Systems Resonator Utilizing Torsional-to-Transverse Vibration Conversion

    Science.gov (United States)

    Kiso, Masaya; Okada, Mitsuhiro; Fujiura, Hideaki; Miyauchi, Hideo; Niki, Kazuya; Tanigawa, Hiroshi; Suzuki, Kenichiro

    2012-06-01

    A silicon microelectromechanical systems (MEMS) resonator utilizing torsional-to-transverse vibration conversion with quarter-wavelength torsional support beams is designed, fabricated, and evaluated. The resonant frequency for torsional modes mostly depends only on beam length, providing a large tolerance in the fabrication process. However, the following have remained critical issues: the increase in the quality factor (Q-factor) and the reduction in the motional resistance. We propose a new beam structure, in which the MEMS resonator utilizing torsional-to-transverse vibration conversion is anchored by four quarter-wavelength torsional support beams. First, the fabricated resonators are measured with a laser-Doppler (LD) vibrometer. The measured resonant frequency of 78.224 MHz has been in good agreement with the simulated one. The Q-factor has also been measured to be as high as 3.0×104 in vacuum. Then, the electrical characteristic is evaluated with an impedance analyzer. The Q-factor has been electrically measured to be as high as 3.1×104 in vacuum, which agrees well with the mechanically measured one of 3.0×104. The Q-factor has also been electrically measured to be as high as 1.3×104 at atmospheric pressure. In the measurement, a spring softening effect has been clearly observed. By increasing the DC bias voltage from 20 to 40 V, the resonant frequency has decreased by 640 Hz. The extracted motional resistance for a 0.1-µm-gap resonator has been greatly reduced to 0.039 MΩ at 5 V DC, owing to the narrow-gap effect, from that of a 0.25-µm-gap resonator. The tolerance in the fabrication process has also been evaluated and successfully verified from the measurement of the fabricated MEMS resonators.

  3. Theory of quasi-elastic secondary emission from a quantum dot in the regime of vibrational resonance.

    Science.gov (United States)

    Rukhlenko, Ivan D; Fedorov, Anatoly V; Baymuratov, Anvar S; Premaratne, Malin

    2011-08-01

    We develop a low-temperature theory of quasi-elastic secondary emission from a semiconductor quantum dot, the electronic subsystem of which is resonant with the confined longitudinal-optical (LO) phonon modes. Our theory employs a generalized model for renormalization of the quantum dot's energy spectrum, which is induced by the polar electron-phonon interaction. The model takes into account the degeneration of electronic states and allows for several LO-phonon modes to be involved in the vibrational resonance. We give solutions to three fundamental problems of energy-spectrum renormalization--arising if one, two, or three LO-phonon modes resonantly couple a pair of electronic states--and discuss the most general problem of this kind that admits an analytical solution. With these results, we solve the generalized master equation for the reduced density matrix, in order to derive an expression for the differential cross section of secondary emission from a single quantum dot. The obtained expression is then analyzed to establish the basics of optical spectroscopy for measuring fundamental parameters of the quantum dot's polaron-like states.

  4. Vibrational spectroscopy studies of formalin-fixed cervix tissues.

    Science.gov (United States)

    Krishna, C M; Sockalingum, G D; Vadhiraja, B M; Maheedhar, K; Rao, A C K; Rao, L; Venteo, L; Pluot, M; Fernandes, D J; Vidyasagar, M S; Kartha, V B; Manfait, M

    2007-02-15

    Optical histopathology is fast emerging as a potential tool in cancer diagnosis. Fresh tissues in saline are ideal samples for optical histopathology. However, evaluation of suitability of ex vivo handled tissues is necessitated because of severe constraints in sample procurement, handling, and other associated problems with fresh tissues. Among these methods, formalin-fixed samples are shown to be suitable for optical histopathology. However, it is necessary to further evaluate this method from the point of view discriminating tissues with minute biochemical variations. A pilot Raman and Fourier transform infrared (FTIR) microspectroscopic studies of formalin-fixed tissues normal, malignant, and after-2-fractions of radiotherapy from the same malignant cervix subjects were carried out, with an aim to explore the feasibility of discriminating these tissues, especially the tissues after-2-fractions of radiotherapy from other two groups. Raman and FTIR spectra exhibit large differences for normal and malignant tissues and subtle differences are seen between malignant and after-2-fractions of radiotherapy tissues. Spectral data were analyzed by principal component analysis (PCA) and it provided good discrimination of normal and malignant tissues. PCA of data of three tissues, normal, malignant, and 2-fractions after radiotherapy, gave two clusters corresponding to normal and malignant + after-2-fractions of radiotherapy tissues. A second step of PCA was required to achieve discrimination between malignant and after-2-fractions of radiotherapy tissues. Hence, this study not only further supports the use of formalin-fixed tissues in optical histopathology, especially from Raman spectroscopy point of view, it also indicates feasibility of discriminating tissues with minute biochemical differences such as malignant and after-2-fractions of radiotherapy. 2006 Wiley Periodicals, Inc.

  5. A Stepwise Optimal Design of a Dynamic Vibration Absorber with Tunable Resonant Frequency

    Directory of Open Access Journals (Sweden)

    Jiejian DI

    2014-08-01

    Full Text Available A new kind of dynamic vibration absorber (DVA with tunable resonant frequency is presented. The kinematics differential equation about it is built and the stepwise optimization is performed. Firstly, four main system parameters involving the ratios of mass m, natural frequency f, vibration frequency g and damping z are solved by small-step-search method to obtain optimal steady state amplitude. Secondly, the sizing optimization of the dynamic vibration absorber is proceeded to search an optimal damping effect based on the optimal parameters (g, m, z, f. And such the damping effect is simulated in a flat structure, and the results show that the working frequency band and damping effect of the DVA after optimization won 20 % of the effect of ascension compared with that before optimization.

  6. An analytical model for a piezoelectric vibration energy harvester with resonance frequency tunability

    Directory of Open Access Journals (Sweden)

    Yun Wang

    2015-06-01

    Full Text Available This article conceptually proposes a new method to tune the resonance frequency of piezoelectric vibration energy harvesters, in which the supporting position of the vibrator can be adjusted for frequency tuning. The corresponding analytical model is established to predict the performances of the harvester based on the principles of energy. First, the equivalent stiffness and mass of the vibrator in bending mode are derived explicitly for the different supporting positions. A simple analysis method is then established for the frequency, output voltage, and output power. Finally, some numerical examples are given to demonstrate the presented method. The results are also compared with those by finite element method and good agreement is observed.

  7. Vibro-levitation and inverted pendulum: parametric resonance in vibrating droplets and soft materials.

    Science.gov (United States)

    Ramachandran, Rahul; Nosonovsky, Michael

    2014-07-14

    The phenomenon of liquid droplets "levitating" or bouncing off a liquid vibrating surface has attracted attention of scientists due to its possible application in microfluidics and novel nanostructured superhydrophobic materials. Several models have been suggested in the literature, and the effect is usually attributed to non-linear viscosity. Here we suggest a simple model relating the effect to the parametric resonance as described by the Mathieu equation, which explains stabilization of an inverted pendulum with vibration foundation. Small fast vibrations can be substituted by an effective "levitation" force. We present modeling and experimental results for oil droplets and discuss how the mathematical separation of the slow and fast motion provides insights on the relation of vibro-levitation of oil droplets and soft materials with the vibro-stabilization of an inverted pendulum, and the "Indian rope" and "Cornstarch monster" tricks.

  8. Vibrational and electronic spectroscopy of the retro-carotenoid rhodoxanthin in avian plumage, solid-state films, and solution.

    Science.gov (United States)

    Berg, Christopher J; LaFountain, Amy M; Prum, Richard O; Frank, Harry A; Tauber, Michael J

    2013-11-15

    Rhodoxanthin is one of few retro-carotenoids in nature. These chromophores are defined by a pattern of single and double bond alternation that is reversed relative to most carotenoids. Rhodoxanthin is found in the plumage of several families of birds, including fruit doves (Ptilinopus, Columbidae) and the red cotingas (Phoenicircus, Cotingidae). The coloration associated with the rhodoxanthin-containing plumage of these fruit dove and cotinga species ranges from brilliant red to magenta or purple. In the present study, rhodoxanthin is characterized in situ by UV-Vis reflectance and resonance Raman spectroscopy to gain insights into the mechanisms of color-tuning. The spectra are compared with those of the isolated pigment in solution and in thin solid films. Key vibrational signatures are identified for three isomers of rhodoxanthin, primarily in the fingerprint region. Electronic structure (DFT) calculations are employed to describe the normal modes of vibration, and determine characteristic modes of retro-carotenoids. These results are discussed in the context of various mechanisms that change the electronic absorption, including structural distortion of the chromophore or enhanced delocalization of π-electrons in the ground-state. From the spectroscopic evidence, we suggest that the shift in absorption is likely a consequence of perturbations that primarily affect the excited state of the chromophore. Copyright © 2013 Elsevier Inc. All rights reserved.

  9. Mode coupling and multiquantum vibrational excitations in Feshbach-resonant positron annihilation in molecules

    Science.gov (United States)

    Gribakin, G. F.; Stanton, J. F.; Danielson, J. R.; Natisin, M. R.; Surko, C. M.

    2017-12-01

    The dominant mechanism of low-energy positron annihilation in polyatomic molecules is through positron capture in vibrational Feshbach resonances (VFR). In this paper, we investigate theoretically the effect of anharmonic terms in the vibrational Hamiltonian on positron annihilation rates. Such interactions enable positron capture in VFRs associated with multiquantum vibrational excitations, leading to enhanced annihilation. Mode coupling can also lead to faster depopulation of VFRs, thereby reducing their contribution to the annihilation rates. To analyze this complex picture, we use coupled-cluster methods to calculate the anharmonic vibrational spectra and dipole transition amplitudes for chloroform, chloroform-d1, 1,1-dichloroethylene, and methanol, and use these data to compute positron resonant annihilation rates for these molecules. Theoretical predictions are compared with the annihilation rates measured as a function of incident positron energy. The results demonstrate the importance of mode coupling in both enhancement and suppression of the VFR. There is also experimental evidence for the direct excitation of multimode VFR. Their contribution is analyzed using a statistical approach, with an outlook towards more accurate treatment of this phenomenon.

  10. Resonant diffusion of normal alkanes in zeolites: Effect of the zeolite structure and alkane molecule vibrations

    CERN Document Server

    Tsekov, R

    2015-01-01

    Diffusion of normal alkanes in one-dimensional zeolites is theoretically studied on the basis of the stochastic equation formalism. The calculated diffusion coefficient accounts for the vibrations of the diffusing molecule and zeolite framework, molecule-zeolite interaction, and specific structure of the zeolite. It is shown that when the interaction potential is predominantly determined by the zeolite pore structure, the diffusion coefficient varies periodically with the number of carbon atoms of the alkane molecule, a phenomenon called resonant diffusion. A criterion for observable resonance is obtained from the balance between the interaction potentials of the molecule due to the atomic and pore structures of the zeolite. It shows that the diffusion is not resonant in zeolites without pore structure, such as ZSM-12. Moreover, even in zeolites with developed pore structure no resonant dependence of the diffusion constant can be detected if the pore structure energy barriers are not at least three times high...

  11. Exciton-vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates

    Science.gov (United States)

    Schröter, M.; Ivanov, S. D.; Schulze, J.; Polyutov, S. P.; Yan, Y.; Pullerits, T.; Kühn, O.

    2015-03-01

    The influence of exciton-vibrational coupling on the optical and transport properties of molecular aggregates is an old problem that gained renewed interest in recent years. On the experimental side, various nonlinear spectroscopic techniques gave insight into the dynamics of systems as complex as photosynthetic antennae. Striking evidence was gathered that in these protein-pigment complexes quantum coherence is operative even at room temperature conditions. Investigations were triggered to understand the role of vibrational degrees of freedom, beyond that of a heat bath characterized by thermal fluctuations. This development was paralleled by theory, where efficient methods emerged, which could provide the proper frame to perform non-Markovian and non-perturbative simulations of exciton-vibrational dynamics and spectroscopy. This review summarizes the state of affairs of the theory of exciton-vibrational interaction in molecular aggregates and photosynthetic antenna complexes. The focus is put on the discussion of basic effects of exciton-vibrational interaction from the stationary and dynamics points of view. Here, the molecular dimer plays a prominent role as it permits a systematic investigation of absorption and emission spectra by numerical diagonalization of the exciton-vibrational Hamiltonian in a truncated Hilbert space. An extension to larger aggregates, having many coupled nuclear degrees of freedom, becomes possible with the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method for wave packet propagation. In fact it will be shown that this method allows one to approach the limit of almost continuous spectral densities, which is usually the realm of density matrix theory. Real system-bath situations are introduced for two models, which differ in the way strongly coupled nuclear coordinates are treated, as a part of the relevant system or the bath. A rather detailed exposition of the Hierarchy Equations Of Motion (HEOM) method will be

  12. The Development of Vibration System for Applying Magnetic Resonance Elastography (MRE) to the Supraspinatus Muscle

    OpenAIRE

    伊東, 大輝; 沼野, 智一; 水原, 和行; 高本, 考一; 大西, 孝明; 西条, 寿夫

    2016-01-01

    Palpation is a standard clinical tool to diagnose abnormal stiffness changes in soft tissues. However, it is difficult to palpate the supraspinatus muscle because it locates under the trapezius muscle. The magnetic resonance elastography (MRE) uses harmonic mechanical excitation to quantitatively measure the stiffness (shear modulus) of both the superficial and deep tissues. The purpose of this study was to build a vibration system for applying the MRE to the supraspinatus muscle. In this stu...

  13. Bayesian inference of elastic properties with resonant ultrasound spectroscopy.

    Science.gov (United States)

    Bales, Ben; Petzold, Linda; Goodlet, Brent R; Lenthe, William C; Pollock, Tresa M

    2018-01-01

    Bayesian modeling and Hamiltonian Monte Carlo (HMC) are utilized to formulate a robust algorithm capable of simultaneously estimating anisotropic elastic properties and crystallographic orientation of a specimen from a list of measured resonance frequencies collected via Resonance Ultrasound Spectroscopy (RUS). Unlike typical optimization procedures which yield point estimates of the unknown parameters, computing a Bayesian posterior yields probability distributions for the unknown parameters, and HMC is an efficient way to compute this posterior. The algorithms described are demonstrated on RUS data collected from two parallelepiped specimens of structural metal alloys. First, the elastic constants for a specimen of fine-grain polycrystalline Ti-6Al-4 V with random crystallographic texture and isotropic elastic symmetry are estimated. Second, the elastic constants and crystallographic orientation for a single crystal Ni-based superalloy CMSX-4 specimen are accurately determined, using only measurements of the specimen geometry, mass, and resonance frequencies. The unique contributions of this paper are as follows: the application of HMC for sampling the Bayesian posterior of a probabilistic RUS model, and the procedure for simultaneous estimation of elastic constants and lattice-specimen misorientation. Compared to previous approaches these algorithms demonstrate superior convergence behavior, particularly when the initial parameterization is unknown, and enable substantially simplified experimental procedures.

  14. Magnetic field shift due to mechanical vibration in functional magnetic resonance imaging.

    Science.gov (United States)

    Foerster, Bernd U; Tomasi, Dardo; Caparelli, Elisabeth C

    2005-11-01

    Mechanical vibrations of the gradient coil system during readout in echo-planar imaging (EPI) can increase the temperature of the gradient system and alter the magnetic field distribution during functional magnetic resonance imaging (fMRI). This effect is enhanced by resonant modes of vibrations and results in apparent motion along the phase encoding direction in fMRI studies. The magnetic field drift was quantified during EPI by monitoring the resonance frequency interleaved with the EPI acquisition, and a novel method is proposed to correct the apparent motion. The knowledge on the frequency drift over time was used to correct the phase of the k-space EPI dataset. Since the resonance frequency changes very slowly over time, two measurements of the resonance frequency, immediately before and after the EPI acquisition, are sufficient to remove the field drift effects from fMRI time series. The frequency drift correction method was tested "in vivo" and compared to the standard image realignment method. The proposed method efficiently corrects spurious motion due to magnetic field drifts during fMRI. (c) 2005 Wiley-Liss, Inc.

  15. Fourier Transform Infrared (FTIR) Spectroscopy, Ultraviolet Resonance Raman (UVRR) Spectroscopy, and Atomic Force Microscopy (AFM) for Study of the Kinetics of Formation and Structural Characterization of Tau Fibrils.

    Science.gov (United States)

    Ramachandran, Gayathri

    2017-01-01

    Kinetic studies of tau fibril formation in vitro most commonly employ spectroscopic probes such as thioflavinT fluorescence and laser light scattering or negative stain transmission electron microscopy. Here, I describe the use of Fourier transform infrared (FTIR) spectroscopy, ultraviolet resonance Raman (UVRR) spectroscopy, and atomic force microscopy (AFM) as complementary probes for studies of tau aggregation. The sensitivity of vibrational spectroscopic techniques (FTIR and UVRR) to secondary structure content allows for measurement of conformational changes that occur when the intrinsically disordered protein tau transforms into cross-β-core containing fibrils. AFM imaging serves as a gentle probe of structures populated over the time course of tau fibrillization. Together, these assays help further elucidate the structural and mechanistic complexity inherent in tau fibril formation.

  16. Harmonic-resonator-based triboelectric nanogenerator as a sustainable power source and a self-powered active vibration sensor.

    Science.gov (United States)

    Chen, Jun; Zhu, Guang; Yang, Weiqing; Jing, Qingshen; Bai, Peng; Yang, Ya; Hou, Te-Chien; Wang, Zhong Lin

    2013-11-13

    A harmonic-resonator-based triboelectric nanogenerator (TENG) is presented as a sustainable power source and an active vibration sensor. It can effectively respond to vibration frequencies ranging from 2 to 200 Hz with a considerably wide working bandwidth of 13.4 Hz. This work not only presents a new principle in the field of vibration energy harvesting but also greatly expands the applicability of TENGs. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Vibration reduction using autoparametric resonance in a high-Tc superconducting levitation system

    Science.gov (United States)

    Yamasaki, Hiroshi; Takazakura, Toyoki; Sakaguchi, Ryunosuke; Sugiura, Toshihiko

    2014-05-01

    High-Tc superconducting levitation systems have very small damping and enable stable levitation without control. Therefore, they can be applied to various kinds of application. However, there are some problems that small damping produces large vibration and nonlinearity of magnetic force can generate complicated phenomena. Accordingly, analysis of these phenomena and reduction of vibration occurring in the system are important. In this study, we examined reduction of vibration without using any absorbers, but utilizing autoparametric resonance caused by nonlinear coupling between vertical oscillation and horizontal oscillation. We conducted numerical analysis and experiments in order to investigate motions of a rigid bar levitated by the electromagnetic force from high-Tc superconductors. As a result, if the ratio of the natural frequency of vertical oscillation and that of horizontal oscillation is two to one, the vertical oscillation decreases while the horizontal oscillation is excited. Thus, it was confirmed that the amplitude of a primary resonance can be reduced by occurrence of autoparametric resonance without using any absorbers.

  18. Piezoelectric vibration-driven locomotion systems - Exploiting resonance and bistable dynamics

    Science.gov (United States)

    Fang, Hongbin; Wang, K. W.

    2017-03-01

    While a piezoelectric-based vibration-driven system is an excellent candidate for actuating small-size crawling-type locomotion robots, it has the major drawback of limited stroke output that would severely constraint the system's locomotion performance. In this paper, to advance the state of the art, we propose two novel designs of piezoelectric vibration-driven locomotion systems. The first utilizes the resonant amplification concept, and the second explores the design of a bistable device. While these two ideas have been explored for piezoelectric actuation amplification in general, they have never been exploited for crawling-type robotic locomotion. Numerical analyses on both systems reveal that resonance and bistability can substantially increase the systems' average locomotion speed. Moreover, this research shows that with bistability, the system is able to output high average locomotion speed in a wider frequency band, possess multiple locomotion modes, and achieve fast switches among them. Through proof-of-concept prototypes, the predicted locomotion performance improvements brought by resonance and bistability are verified. Finally, the basin stability is evaluated to systematically describe the occurring probability of certain locomotion behavior of the bistable system, which would provide useful guideline to the design and control of bistable vibration-driven locomotion systems.

  19. Bi-resonant structure with piezoelectric PVDF films for energy harvesting from random vibration sources at low frequency

    DEFF Research Database (Denmark)

    Liang, Shanshan; Crovetto, Andrea; Peng, Zhuoteng

    2016-01-01

    and experiments with piezoelectric elements show that the energy harvesting device with the bi-resonant structure can generate higher power output than that of the sum of the two separate devices from random vibration sources at low frequency, and hence significantly improves the vibration-to- electricity...

  20. Investigation of organometallic reaction mechanisms with one and two dimensional vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Cahoon, James Francis [Univ. of California, Berkeley, CA (United States)

    2008-12-01

    One and two dimensional time-resolved vibrational spectroscopy has been used to investigate the elementary reactions of several prototypical organometallic complexes in room temperature solution. The electron transfer and ligand substitution reactions of photogenerated 17-electron organometallic radicals CpW(CO)3 and CpFe(CO)2 have been examined with one dimensional spectroscopy on the picosecond through microsecond time-scales, revealing the importance of caging effects and odd-electron intermediates in these reactions. Similarly, an investigation of the photophysics of the simple Fischer carbene complex Cr(CO)5[CMe(OMe)] showed that this class of molecule undergoes an unusual molecular rearrangement on the picosecond time-scale, briefly forming a metal-ketene complex. Although time-resolved spectroscopy has long been used for these types of photoinitiated reactions, the advent of two dimensional vibrational spectroscopy (2D-IR) opens the possibility to examine the ultrafast dynamics of molecules under thermal equilibrium conditions. Using this method, the picosecond fluxional rearrangements of the model metal carbonyl Fe(CO)5 have been examined, revealing the mechanism, time-scale, and transition state of the fluxional reaction. The success of this experiment demonstrates that 2D-IR is a powerful technique to examine the thermally-driven, ultrafast rearrangements of organometallic molecules in solution.

  1. Evaluation of seatback vibration based on ISO 2631-1 (1997) standard method: The influence of vehicle seat structural resonance.

    Science.gov (United States)

    Ittianuwat, R; Fard, M; Kato, K

    2017-01-01

    Although much research has been done in developing the current ISO 2631-1 (1997) standard method for assessment seat vibration comfort, little consideration has been given to the influence of vehicle seat structural dynamics on comfort assessment. Previous research has shown that there are inconsistencies between standard methods and subjective evaluation of comfort at around vehicle seat twisting resonant frequencies. This study reports the frequency-weighted r.m.s. accelerations in [Formula: see text], [Formula: see text] and [Formula: see text] axes and the total vibration (point vibration total value) at five locations on seatback surface at around vehicle seat twisting resonant frequencies. The results show that the vibration measured at the centre of seatback surface, suggested by current ISO 2631-1 (1997), at around twisting resonant frequencies was the least for all tested vehicle seats. The greatest point vibration total value on the seatback surface varies among vehicle seats. The variations in vibration measured at different locations on seatback surface at around twisting resonant frequencies were sufficiently great that might affect the comfort assessment of vehicle seat.Practitioner Summary: The influence of vehicle seat structural dynamics has not been considered in current ISO 2631-1 (1997). The results of this study show that the vibration measures on seatback surface at around vehicle seat twisting resonant frequency depends on vehicle seats and dominate at the top or the bottom of seatback but not at the centre.

  2. Study of cancer cell lines with Fourier transform infrared (FTIR)/vibrational absorption (VA) spectroscopy

    DEFF Research Database (Denmark)

    Uceda Otero, E. P.; Eliel, G. S. N.; Fonseca, E. J. S.

    2013-01-01

    absorption (VA) spectroscopy can be used as a useful tool in medical diagnostics that provides in principle additional information and detail to that which can be obtained/provided from conventional histological studies, and more conventional mass spectroscopic and NMR techniques. The use of high level......In this work we have used Fourier transform infrared (FTIR) / vibrational absorption (VA) spectroscopy to study two cancer cell lines: the Henrietta Lacks (HeLa) human cervix carcinoma and 5637 human bladder carcinoma cell lines. Our goal is to experimentally investigate biochemical changes...... and differences in these cells lines utilizing FTIR spectroscopy. We have used the chemometrical and statistical method principal component analysis (PCA) to investigate the spectral differences. We have been able to identify certain bands in the spectra which are so-called biomarkers for two types of cell lines...

  3. Magnetic resonance imaging and spectroscopy at ultra high fields

    Energy Technology Data Exchange (ETDEWEB)

    Neuberger, Thomas

    2009-06-23

    The goal of the work presented in this thesis was to explore the possibilities and limitations of MRI / MRS using an ultra high field of 17.6 tesla. A broad range of specific applications and MR methods, from MRI to MRSI and MRS were investigated. The main foci were on sodium magnetic resonance spectroscopic imaging of rodents, magnetic resonance spectroscopy of the mouse brain, and the detection of small amounts of iron labeled stem cells in the rat brain using MRI Sodium spectroscopic imaging was explored since it benefits tremendously from the high magnetic field. Due to the intrinsically low signal in vivo, originating from the low concentrations and short transverse relaxation times, only limited results have been achieved by other researchers until now. Results in the literature include studies conducted on large animals such as dogs to animals as small as rats. No studies performed on mice have been reported, despite the fact that the mouse is the most important laboratory animal due to the ready availability of transgenic strains. Hence, this study concentrated on sodium MRSI of small rodents, mostly mice (brain, heart, and kidney), and in the case of the brain on young rats. The second part of this work concentrated on proton magnetic resonance spectroscopy of the rodent brain. Due to the high magnetic field strength not only the increasing signal but also the extended spectral resolution was advantageous for such kind of studies. The difficulties/limitations of ultra high field MRS were also investigated. In the last part of the presented work detection limits of iron labeled stem cells in vivo using magnetic resonance imaging were explored. The studies provided very useful benchmarks for future researchers in terms of the number of labeled stem cells that are required for high-field MRI studies. Overall this work has shown many of the benefits and the areas that need special attention of ultra high fields in MR. Three topics in MRI, MRS and MRSI were

  4. Vibrational Spectroscopy of He-O_2H^+ and O_2H^+

    Science.gov (United States)

    Kohguchi, Hiroshi; Yamada, Koichi MT; Jusko, Pavol; Schlemmer, Stephan; Asvany, Oskar

    2017-06-01

    The elusive protonated oxygen, O_2H^+, has been characterized by vibrational action spectroscopy in a cryogenic 22-pole ion trap. On the one hand, the vibrational bands of the tagged He-O_2H^+ have been investigated, using a table-top OPO system for the known OH-stretch^a, whereas the FELIX^b light source has been used to detect the hitherto unknown low-frequency O-O-H bend and O-O stretch. On the other hand, the untagged O_2H^+ has been detected for the first time by high-resolution rovibrational spectroscopy via its ν_1 OH-stretch motion. 38 ro-vibrational fine structure transitions with partly resolved hyperfine satellites were measured (56 resolved lines in total). Spectroscopic parameters were determined by a fit to an asymmetric rotor model with a ^3A'' electronic ground state. The band center is at 3016.73 \\wn, which is in good agreement with experimental^a and ab initio^{c,d} predictions. Based on the spectroscopic parameters, the rotational spectrum is predicted, but not detected yet. ^a S. A. Nizkorodov et al., Chem. Phys. Lett., 278, 26, 1997 ^b D. Oepts et al., Infrared Phys. Technol., 36, 297, 1995 ^c S. L. W. Weaver et al., Astrophys. J., 697, 601, 2009 ^d X. Huang and T. J. Lee, J. Chem. Phys., 129, 044312, 2008

  5. Absolute Configuration of 3-METHYLCYCLOHEXANONE by Chiral Tag Rotational Spectroscopy and Vibrational Circular Dichroism

    Science.gov (United States)

    Evangelisti, Luca; Holdren, Martin S.; Mayer, Kevin J.; Smart, Taylor; West, Channing; Pate, Brooks

    2017-06-01

    The absolute configuration of 3-methylcyclohexanone was established by chiral tag rotational spectroscopy measurements using 3-butyn-2-ol as the tag partner. This molecule was chosen because it is a benchmark measurement for vibrational circular dichroism (VCD). A comparison of the analysis approaches of chiral tag rotational spectroscopy and VCD will be presented. One important issue in chiral analysis by both methods is the conformational flexibility of the molecule being analyzed. The analysis of conformational composition of samples will be illustrated. In this case, the high spectral resolution of molecular rotational spectroscopy and potential for spectral simplification by conformational cooling in the pulsed jet expansion are advantages for chiral tag spectroscopy. The computational chemistry requirements for the two methods will also be discussed. In this case, the need to perform conformer searches for weakly bound complexes and to perform reasonably high level quantum chemistry geometry optimizations on these complexes makes the computational time requirements less favorable for chiral tag rotational spectroscopy. Finally, the issue of reliability of the determination of the absolute configuration will be considered. In this case, rotational spectroscopy offers a "gold standard" analysis method through the determination of the ^{13}C-subsitution structure of the complex between 3-methylcyclohexanone and an enantiopure sample of the 3-butyn-2-ol tag.

  6. Accurate Lineshapes from Sub-1 cm-1 Resolution Sum Frequency Generation Vibrational Spectroscopy of α-Pinene at Room Temperature

    Energy Technology Data Exchange (ETDEWEB)

    Mifflin, Amanda L.; Velarde Ruiz Esparza, Luis A.; Ho, Junming; Psciuk, Brian; Negre, Christian; Ebben, Carlena J.; Upshur, Mary Alice; Lu, Zhou; Strick, Benjamin; Thomson, Regan; Batista, Victor; Wang, Hongfei; Geiger, Franz M.

    2015-02-26

    Room temperature sub-wavenumber high-resolution broadband sum frequency generation (HR-BB-SFG) spectra of the common terpene (+)-α-pinene reveal ten peaks in the C–H stretching region. The spectral resolution exceeds that of Fourier transform infrared, femtosecond stimulated Raman, and traditional BB-SFG and scanning SFG spectroscopy of the same molecule. Experiment and simulation show the spectral lineshapes to be accurate. Homogeneous vibrational decoherence lifetimes of up to 1.7 psec are assigned to specific oscillators and compare favorably to lifetimes computed from density functional tight binding molecular dynamics calculations, while phase-resolved spectra yield orientation information for them. We propose the new spectroscopy as an attractive alternative to time-resolved vibrational spectroscopy or heterodyne-detection schemes for studying vibrational energy relaxation and vibrational coherences in molecules.

  7. New solid forms of efavirenz: Synthesis, vibrational spectroscopy and quantum chemical calculations

    Science.gov (United States)

    Marques, Marcelo M.; Rezende, Carlos A.; Lima, Gabriel C.; Marques, Andressa C. S.; Prado, Lívia D.; Leal, Kátia Z.; Rocha, Helvécio V. A.; Ferreira, Gláucio B.; Resende, Jackson A. L. C.

    2017-06-01

    Efavirenz,(S)-6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one, is an anti HIV agent from the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. This paper describes the synthesis of two new solvatomorphs of efavirenz (EFV). The results through XRPD and DSC/TG indicate that the new forms undergo a solvent loss over the days, and then return to the original polymorph. Structural and spectral characteristics of EFV were studied by vibrational spectroscopy and quantum chemical methods. Density functional theory (DFT) calculations for the potential energy curve, optimized geometries and vibrational spectra were carried out using 6-311 + G** basis sets and CAM-B3LYP functional, solid state calculations were also performed using DFT-XGGA (PBE-D3) exchange-correlation functional with the option of mixtures of Gaussian and plane waves method (GPW). Based on these results, the paper discussed the correlation between the vibrational modes and the crystalline structure of the most stable form of EFV. A complete analysis of the experimental infrared and Raman spectra was reported on the basis of the wavenumbers of the vibrational bands and the potential energy distribution.

  8. Localised proton magnetic resonance spectroscopy in X-linked adrenoleukodystrophy

    Energy Technology Data Exchange (ETDEWEB)

    Confort-Gouny, S. [Centre de Resonance Magnetique Biologique et Medicale (CRMBM), URA, CNRS, Faculte de Medicine, 13 - Marseille (France); Vion-Dury, J. [Centre de Resonance Magnetique Biologique et Medicale (CRMBM), URA, CNRS, Faculte de Medicine, 13 - Marseille (France); Cozzone, P.J. [Centre de Resonance Magnetique Biologique et Medicale (CRMBM), URA, CNRS, Faculte de Medicine, 13 - Marseille (France); Chabrol, B. [Service de Neuropediatrie, Hospital d`Enfants, Centre Hospitalo Universitaire, 13 - Marseille (France); Nicoli, F. [Service de Neurologie, Hopital Ste Margeurite, 13 - Marseille (France)

    1995-10-01

    We have performed localised proton magnetic resonance spectroscopy (MRS) of the brain on four patients with X-linked adrenoleukodystrophy (X-ALD). The spectrum is characterised at the beginning of the disease by a decrease in N-acetylaspartate and phosphocreatine-creatine content. Choline is strongly increased, and lactate can be detected in some cases. A proton signal from the CH{sub 2} groups borne by free intracellular very long chain fatty acids can also be observed. Later in the disease, the levels of all metabolites, in particular NAA, decrease significantly. The progression of neurometabolism documented by MRS correlates well with MRI and clinical progression on follow-up study. In one case, the metabolic profile recorded by proton MRS was abnormal before any change occurred on MRI. Proton MRS of the brain might be the method of choice for monitoring patients with X-ALD, to screen presumed cases and to study the effects of treatment. (orig.)

  9. Brain biochemistry and personality: a magnetic resonance spectroscopy study.

    Science.gov (United States)

    Ryman, Sephira G; Gasparovic, Chuck; Bedrick, Edward J; Flores, Ranee A; Marshall, Alison N; Jung, Rex E

    2011-01-01

    To investigate the biochemical correlates of normal personality we utilized proton magnetic resonance spectroscopy ((1)H-MRS). Our sample consisted of 60 subjects ranging in age from 18 to 32 (27 females). Personality was assessed with the NEO Five-Factor Inventory (NEO-FFI). We measured brain biochemistry within the precuneus, the cingulate cortex, and underlying white matter. We hypothesized that brain biochemistry within these regions would predict individual differences across major domains of personality functioning. Biochemical models were fit for all personality domains including Neuroticism, Extraversion, Openness, Agreeableness, and Conscientiousness. Our findings involved differing concentrations of Choline (Cho), Creatine (Cre), and N-acetylaspartate (NAA) in regions both within (i.e., posterior cingulate cortex) and white matter underlying (i.e., precuneus) the Default Mode Network (DMN). These results add to an emerging literature regarding personality neuroscience, and implicate biochemical integrity within the default mode network as constraining major personality domains within normal human subjects.

  10. Brain biochemistry and personality: a magnetic resonance spectroscopy study.

    Directory of Open Access Journals (Sweden)

    Sephira G Ryman

    Full Text Available To investigate the biochemical correlates of normal personality we utilized proton magnetic resonance spectroscopy ((1H-MRS. Our sample consisted of 60 subjects ranging in age from 18 to 32 (27 females. Personality was assessed with the NEO Five-Factor Inventory (NEO-FFI. We measured brain biochemistry within the precuneus, the cingulate cortex, and underlying white matter. We hypothesized that brain biochemistry within these regions would predict individual differences across major domains of personality functioning. Biochemical models were fit for all personality domains including Neuroticism, Extraversion, Openness, Agreeableness, and Conscientiousness. Our findings involved differing concentrations of Choline (Cho, Creatine (Cre, and N-acetylaspartate (NAA in regions both within (i.e., posterior cingulate cortex and white matter underlying (i.e., precuneus the Default Mode Network (DMN. These results add to an emerging literature regarding personality neuroscience, and implicate biochemical integrity within the default mode network as constraining major personality domains within normal human subjects.

  11. Review: Magnetic Resonance Spectroscopy Studies of Pediatric Major Depressive Disorder

    Directory of Open Access Journals (Sweden)

    Douglas G. Kondo

    2011-01-01

    Full Text Available Introduction. This paper focuses on the application of Magnetic Resonance Spectroscopy (MRS to the study of Major Depressive Disorder (MDD in children and adolescents. Method. A literature search using the National Institutes of Health's PubMed database was conducted to identify indexed peer-reviewed MRS studies in pediatric patients with MDD. Results. The literature search yielded 18 articles reporting original MRS data in pediatric MDD. Neurochemical alterations in Choline, Glutamate, and N-Acetyl Aspartate are associated with pediatric MDD, suggesting pathophysiologic continuity with adult MDD. Conclusions. The MRS literature in pediatric MDD is modest but growing. In studies that are methodologically comparable, the results have been consistent. Because it offers a noninvasive and repeatable measurement of relevant in vivo brain chemistry, MRS has the potential to provide insights into the pathophysiology of MDD as well as the mediators and moderators of treatment response.

  12. Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules

    Science.gov (United States)

    Krasnoshchekov, Sergey V.; Stepanov, Nikolay F.

    2013-11-01

    In the theory of anharmonic vibrations of a polyatomic molecule, mixing the zero-order vibrational states due to cubic, quartic and higher-order terms in the potential energy expansion leads to the appearance of more-or-less isolated blocks of states (also called polyads), connected through multiple resonances. Such polyads of states can be characterized by a common secondary integer quantum number. This polyad quantum number is defined as a linear combination of the zero-order vibrational quantum numbers, attributed to normal modes, multiplied by non-negative integer polyad coefficients, which are subject to definition for any particular molecule. According to Kellman's method [J. Chem. Phys. 93, 6630 (1990)], the corresponding formalism can be conveniently described using vector algebra. In the present work, a systematic consideration of polyad quantum numbers is given in the framework of the canonical Van Vleck perturbation theory (CVPT) and its numerical-analytic operator implementation for reducing the Hamiltonian to the quasi-diagonal form, earlier developed by the authors. It is shown that CVPT provides a convenient method for the systematic identification of essential resonances and the definition of a polyad quantum number. The method presented is generally suitable for molecules of significant size and complexity, as illustrated by several examples of molecules up to six atoms. The polyad quantum number technique is very useful for assembling comprehensive basis sets for the matrix representation of the Hamiltonian after removal of all non-resonance terms by CVPT. In addition, the classification of anharmonic energy levels according to their polyad quantum numbers provides an additional means for the interpretation of observed vibrational spectra.

  13. Resonance Vibrations of the Ross Ice Shelf and Observations of Persistent Atmospheric Waves

    Science.gov (United States)

    Zabotin, N. A.; Godin, O. A.

    2016-12-01

    Recently reported lidar observations at McMurdo have revealed a persistent wave activity in the Antarctic middle and upper atmosphere that has no counterpart in observations at mid- and low-latitude locations [Chen et al., JGR Space Physics, 2016]. The unusual wave activity suggests a geographically specific source of atmospheric waves with periods of 3-10 hours. Here, we investigate theoretically the hypothesis that the unusual atmospheric wave activity in Antarctica is generated by the fundamental and low-order modes of vibrations of the Ross Ice Shelf (RIS). Simple models are developed to describe basic physical properties of resonant vibrations of large ice shelves and their coupling to the atmosphere. Dispersion relation of the long surface waves, which propagate in the floating ice sheet and are responsible for its low-order resonances, is found to be similar to the dispersion relation of infragravity waves in the ice-free ocean. The phase speed of the surface waves and the resonant frequencies determine the periods and wave vector of atmospheric waves that are generated by the RIS resonant oscillations. The altitude-dependent vertical wavelengths and the periods of the acoustic-gravity waves in the atmosphere are shown to be sensitive to the physical parameters of the RIS, which can be difficult to measure by other means. Predicted properties of the atmospheric waves prove to be in a remarkable agreement with the key features of the observed persistent wave activity.

  14. Vulnerable atherosclerotic plaque detection by resonance Raman spectroscopy

    Science.gov (United States)

    Liu, Cheng-hui; Boydston-White, Susie; Weisberg, Arel; Wang, Wubao; Sordillo, Laura A.; Perotte, Adler; Tomaselli, Vincent P.; Sordillo, Peter P.; Pei, Zhe; Shi, Lingyan; Alfano, Robert R.

    2016-12-01

    A clear correlation has been observed between the resonance Raman (RR) spectra of plaques in the aortic tunica intimal wall of a human corpse and three states of plaque evolution: fibrolipid plaques, calcified and ossified plaques, and vulnerable atherosclerotic plaques (VPs). These three states of atherosclerotic plaque lesions demonstrated unique RR molecular fingerprints from key molecules, rendering their spectra unique with respect to one another. The vibrational modes of lipids, cholesterol, carotenoids, tryptophan and heme proteins, the amide I, II, III bands, and methyl/methylene groups from the intrinsic atherosclerotic VPs in tissues were studied. The salient outcome of the investigation was demonstrating the correlation between RR measurements of VPs and the thickness measurements of fibrous caps on VPs using standard histopathology methods, an important metric in evaluating the stability of a VP. The RR results show that VPs undergo a structural change when their caps thin to 66 μm, very close to the 65-μm empirical medical definition of a thin cap fibroatheroma plaque, the most unstable type of VP.

  15. Ab-initio molecular dynamics and vibrational Raman spectroscopy investigations of quartz polymorph at high temperature

    Science.gov (United States)

    Sediki, Hayet; Simon, Patrick; Hadjadj, Aomar; Krallafa, Abdelghani M.

    2017-09-01

    Quartz has found a wide range of applications over the past years. In the present work, the temperature dependence of microcrystalline quartz is investigated with Raman spectroscopy and DFT-based molecular dynamics simulations. We aimed to determine the structure at short and medium range distances as a function of the increasing temperature. The dynamics and the structural changes are analysed in terms of time-dependent properties, and the vibrational analysis obtained from calculated dipole trajectory and vibrational density of states (VDOS). The computed data is compared to Raman and infrared spectroscopic measurements. The approach is of a particularly great interest when we focus on the structural behaviour, and the dynamical disorder observed and characterised through geometric and thermodynamic data. The calculations confirm that the infrared and Raman signature as a function of temperature provide a sensitive analysis of the structural behaviour of quartz.

  16. Collinear resonant ionization laser spectroscopy of rare francium isotopes

    CERN Document Server

    Neyens, G; Flanagan, K; Rajabali, M M; Le blanc, F M; Ware, T; Procter, T J

    2008-01-01

    We propose a programme of collinear resonant ionization spectroscopy (CRIS) of the francium isotopes up to and including $^{201}$Fr and $^{218,219}$Fr. This work aims at answering questions on the ordering of quantum states, and effect of the ($\\pi s_{1/2}^{-1}$)1/2$^{+}$ intruder state, which is currently believed to be the ground state of $^{199}$Fr. This work will also study the edge of the region of reflection asymmetry through measurement of the moments and radii of $^{218,219}$Fr. This proposal forms the first part of a series of experiments that will study nuclei in this region of the nuclear chart. Based on the success of this initial proposal it is the intention of the collaboration to perform high resolution measurements on the isotopes of radium and radon that surround $^{201}$Fr and $^{218}$Fr and thus providing a comprehensive description of the ground state properties of this region of the nuclear chart. Recent in-source spectroscopy measurements of lead, bismuth and polonium have demonstrated a...

  17. THz Electron Paramagnetic Resonance / THz Spectroscopy at BESSY II

    Directory of Open Access Journals (Sweden)

    Karsten Holldack

    2016-02-01

    Full Text Available The THz beamline at BESSY II employs high power broadband femto- to picosecond long THz pulses for magneto-optical THz and FIR studies. A newly designed set-up exploits the unique properties of ultrashort THz pulses generated by laser-energy modulation of electron bunches in the storage ring or alternatively from compressed electron bunches. Experiments from 0.15 to 5 THz (~ 5 – 150 cm-1 may be conducted at a user station equipped with a fully evacuated high resolution FTIR spectrometer (0.0063 cm-1, lHe cooled bolometer detectors, a THz TDS set-up and different sample environments, including a superconducting high field magnet (+11 T - 11T with variable temperature insert (1.5 K – 300 K, a sample cryostat and a THz attenuated total reflection chamber.  Main applications are Frequency Domain Fourier transform THz-Electron Paramagnetic Resonance (FD-FT THz-EPR, THz-FTIR spectroscopy and optical pump - THz probe time domain spectroscopy (TDS, with sub-ps time resolution.

  18. Phosphorus magnetic resonance spectroscopy in malformations of cortical development

    Directory of Open Access Journals (Sweden)

    Celi Santos Andrade

    2013-07-01

    Full Text Available Introduction Malformations of cortical development (MCD result from disruptions in the dynamic process of cerebral corticogenesis and are important causes of epilepsy, motor deficits and cognitive impairment. Objectives The aim of this study was to evaluate phospholipids metabolism in vivo in a series of patients with epilepsy and MCD. Methods Thirty-seven patients with MCD and 31 control subjects were studied using three-dimensional phosphorus magnetic resonance spectroscopy (31P-MRS at a 3.0 T scanner. Quantification methods were applied to the following resonances: phosphoethanolamine (PE, phosphocholine (PC, glycerophosphoethanolamine (GPE, glycerophosphocholine (GPC, inorganic phosphate (Pi, phosphocreatine (PCr, and a-, b-, and g-adenosine triphosphate (ATP. The magnesium (Mg2+ levels and pH were calculated based on PCr, Pi and b-ATP chemical shifts. Results Compared to controls, the MCD lesions exhibited lower pH values and higher Mg2+ levels (p<0.05. The lesions also presented significant reduction of GPC and PDE, and an increased PME/PDE ratio. The otherwise normal appearing parenchyma also demonstrated lower pH values in the frontoparietal cortex and bilateral centrum semiovale. Conclusions Our data support the idea that metabolic impairments occur in the lesions of MCD, with propagation to remote normal appearing parenchyma. The results also suggest that there are membrane turnover disturbances in MCD lesions.

  19. Quantitative in vivo magnetic resonance spectroscopy using synthetic signal injection.

    Science.gov (United States)

    Marro, Kenneth I; Lee, Donghoon; Shankland, Eric G; Mathis, C Mark; Hayes, Cecil E; Friedman, Seth D; Kushmerick, Martin J

    2010-12-28

    Accurate conversion of magnetic resonance spectra to quantitative units of concentration generally requires compensation for differences in coil loading conditions, the gains of the various receiver amplifiers, and rescaling that occurs during post-processing manipulations. This can be efficiently achieved by injecting a precalibrated, artificial reference signal, or pseudo-signal into the data. We have previously demonstrated, using in vitro measurements, that robust pseudo-signal injection can be accomplished using a second coil, called the injector coil, properly designed and oriented so that it couples inductively with the receive coil used to acquire the data. In this work, we acquired nonlocalized phosphorous magnetic resonance spectroscopy measurements from resting human tibialis anterior muscles and used pseudo-signal injection to calculate the Pi, PCr, and ATP concentrations. We compared these results to parallel estimates of concentrations obtained using the more established phantom replacement method. Our results demonstrate that pseudo-signal injection using inductive coupling provides a robust calibration factor that is immune to coil loading conditions and suitable for use in human measurements. Having benefits in terms of ease of use and quantitative accuracy, this method is feasible for clinical use. The protocol we describe could be readily translated for use in patients with mitochondrial disease, where sensitive assessment of metabolite content could improve diagnosis and treatment.

  20. Quantitative in vivo magnetic resonance spectroscopy using synthetic signal injection.

    Directory of Open Access Journals (Sweden)

    Kenneth I Marro

    Full Text Available Accurate conversion of magnetic resonance spectra to quantitative units of concentration generally requires compensation for differences in coil loading conditions, the gains of the various receiver amplifiers, and rescaling that occurs during post-processing manipulations. This can be efficiently achieved by injecting a precalibrated, artificial reference signal, or pseudo-signal into the data. We have previously demonstrated, using in vitro measurements, that robust pseudo-signal injection can be accomplished using a second coil, called the injector coil, properly designed and oriented so that it couples inductively with the receive coil used to acquire the data. In this work, we acquired nonlocalized phosphorous magnetic resonance spectroscopy measurements from resting human tibialis anterior muscles and used pseudo-signal injection to calculate the Pi, PCr, and ATP concentrations. We compared these results to parallel estimates of concentrations obtained using the more established phantom replacement method. Our results demonstrate that pseudo-signal injection using inductive coupling provides a robust calibration factor that is immune to coil loading conditions and suitable for use in human measurements. Having benefits in terms of ease of use and quantitative accuracy, this method is feasible for clinical use. The protocol we describe could be readily translated for use in patients with mitochondrial disease, where sensitive assessment of metabolite content could improve diagnosis and treatment.

  1. In vivo magnetic resonance spectroscopy; In vivo magnetisk resonansspektroskopi

    Energy Technology Data Exchange (ETDEWEB)

    Bakken, Inger Johanne; Skjetne, Tore; Gribbestad, Ingrid S.; Kvistad, Kjell Arne

    2002-07-01

    Magnetic resonance tomography (MR) has become a highly useful tool for diagnostic imaging. The technology is in a process of rapid development with new and better methods emerging for the imaging of anatomic and pathologic aspects. With some additional equipment, the MR instrument may also be used for in vivo magnetic resonance spectroscopy (MRS). In vivo MRS provides biochemical information about metabolites in a given tissue volume. This type of biochemical information can be extracted from volumes the size of a sugar lump within a recording period of about five minutes. New technologies also allow extracting such information from several volumes during one recording in which the information is processed as metabolic pictures. The method has found clinical applications in several fields, including the evaluation of brain tumours and epilepsy. The use of in vivo MRS will probably increase in the years ahead, especially, perhaps, for the follow-up of various therapeutic regimens. All suppliers of MR equipment now provide in vivo MRS sets and routines for recording and data analysis have become very user-friendly. (author)

  2. Vibrational spectroscopy: a tool being developed for the noninvasive monitoring of wound healing

    Science.gov (United States)

    Crane, Nicole J.; Elster, Eric A.

    2012-01-01

    Wound care and management accounted for over 1.8 million hospital discharges in 2009. The complex nature of wound physiology involves hundreds of overlapping processes that we have only begun to understand over the past three decades. The management of wounds remains a significant challenge for inexperienced clinicians. The ensuing inflammatory response ultimately dictates the pace of wound healing and tissue regeneration. Consequently, the eventual timing of wound closure or definitive coverage is often subjective. Some wounds fail to close, or dehisce, despite the use and application of novel wound-specific treatment modalities. An understanding of the molecular environment of acute and chronic wounds throughout the wound-healing process can provide valuable insight into the mechanisms associated with the patient's outcome. Pathologic alterations of wounds are accompanied by fundamental changes in the molecular environment that can be analyzed by vibrational spectroscopy. Vibrational spectroscopy, specifically Raman and Fourier transform infrared spectroscopy, offers the capability to accurately detect and identify the various molecules that compose the extracellular matrix during wound healing in their native state. The identified changes might provide the objective markers of wound healing, which can then be integrated with clinical characteristics to guide the management of wounds.

  3. Resonance vibrations of the Ross Ice Shelf cause persistent atmospheric waves

    Science.gov (United States)

    Godin, Oleg; Zabotin, Nikolay

    2017-04-01

    Recently reported lidar observations have revealed a persistent wave activity in the Antarctic middle and upper atmosphere that has no counterpart in observations at mid- and low-latitude locations [Chen et al., 2016]. The unusual wave activity suggests a geographically specific source of atmospheric waves with periods of 3-10 hours. Here, we investigate theoretically the hypothesis that the unusual atmospheric wave activity in Antarctica is generated by the fundamental and low-order modes of vibrations of the Ross Ice Shelf (RIS). Simple models are developed to describe basic physical properties of resonant vibrations of large ice shelves and their coupling to the atmosphere. Dispersion relation of the long surface waves, which propagate in the floating ice sheet and are responsible for its low-order resonances, is found to be similar to the dispersion relation of infragravity waves in the ice-free ocean. The phase speed of the surface waves and the resonant frequencies determine the periods and wave vectors of atmospheric waves that are generated by the RIS resonant oscillations. The altitude-dependent vertical wavelengths and the periods of the acoustic-gravity waves in the atmosphere are shown to be sensitive to the physical parameters of the RIS, which can be difficult to measure by other means. Predicted properties of the atmospheric waves prove to be in a remarkable agreement with the key features of the observed persistent wave activity], including frequency band, vertical wavelength range, and weak variation of the vertical wavelength with the height. The present work is a motivation for in-depth studies of coupling between vibrations of ice shelves and waves in the upper and middle atmosphere at high latitudes.

  4. Lifetime-vibrational interference effects in resonantly excited x-ray emission spectra of CO

    Energy Technology Data Exchange (ETDEWEB)

    Skytt, P.; Glans, P.; Gunnelin, K. [Uppsala Univ. (Sweden)] [and others

    1997-04-01

    The parity selection rule for resonant X-ray emission as demonstrated for O{sub 2} and N{sub 2} can be seen as an effect of interference between coherently excited degenerate localized core states. One system where the core state degeneracy is not exact but somewhat lifted was previously studied at ALS, namely the resonant X-ray emission of amino-substituted benzene (aniline). It was shown that the X-ray fluorescence spectrum resulting from excitation of the C1s at the site of the {open_quotes}aminocarbon{close_quotes} could be described in a picture separating the excitation and the emission processes, whereas the spectrum corresponding to the quasi-degenerate carbons could not. Thus, in this case it was necessary to take interference effects between the quasi-degenerate intermediate core excited states into account in order to obtain agreement between calculations and experiment. The different vibrational levels of core excited states in molecules have energy splittings which are of the same order of magnitude as the natural lifetime broadening of core excitations in the soft X-ray range. Therefore, lifetime-vibrational interference effects are likely to appear and influence the band shapes in resonant X-ray emission spectra. Lifetime-vibrational interference has been studied in non-resonant X-ray emission, and in Auger spectra. In this report the authors discuss results of selectively excited soft X-ray fluorescence spectra of molecules, where they focus on lifetime-interference effects appearing in the band shapes.

  5. Vibrational effects in x-ray absorption and resonant inelastic x-ray scattering using a semiclassical scheme

    Science.gov (United States)

    Ljungberg, Mathias P.

    2017-12-01

    A method is presented for describing vibrational effects in x-ray absorption spectroscopy and resonant inelastic x-ray scattering (RIXS) using a combination of the classical Franck-Condon (FC) approximation and classical trajectories run on the core-excited state. The formulation of RIXS is an extension of the semiclassical Kramers-Heisenberg formalism of Ljungberg et al. [Phys. Rev. B 82, 245115 (2010), 10.1103/PhysRevB.82.245115] to the resonant case, retaining approximately the same computational cost. To overcome difficulties with connecting the absorption and emission processes in RIXS, the classical FC approximation is used for the absorption, which is seen to work well provided that a zero-point-energy correction is included. In the case of core-excited states with dissociative character, the method is capable of closely reproducing the main features for one-dimensional test systems, compared to the quantum-mechanical formulation. Due to the good accuracy combined with the relatively low computational cost, the method has great potential of being used for complex systems with many degrees of freedom, such as liquids and surface adsorbates.

  6. Enzyme-free cell detachment mediated by resonance vibration with temperature modulation.

    Science.gov (United States)

    Kurashina, Yuta; Hirano, Makoto; Imashiro, Chikahiro; Totani, Kiichiro; Komotori, Jun; Takemura, Kenjiro

    2017-10-01

    Cell detachment is an essential process in adherent cell culture. However, trypsinization, which is the most popular detachment technique used in culture, damages cellular membranes. Reducing cellular membrane damage during detachment should improve the quality of cell culture. In this article, we propose an enzyme-free cell detachment method based on resonance vibration with temperature modulation. We developed a culture device that can excite a resonance vibration and control temperature. We then evaluated the cell detachment ratio and the growth response, observed the morphology, and analyzed the cellular protein of the collected cells-mouse myoblast cell line (C2C12). With the temperature of 10°C and the maximum vibration amplitude of 2 μm, 77.9% of cells in number were successfully detached compared with traditional trypsinization. The 72-h proliferation ratio of the reseeded cells was similar to that with trypsinization, whereas the proliferation ratio of proposed method was 12.6% greater than that of trypsinization after freezing and thawing. Moreover, the cells can be collected relatively intact and both intracellular and cell surface proteins in the proposed method were less damaged than in trypsinization. These results show that this method has definite advantages over trypsinization, which indicates that it could be applied to subcultures of cells that are more susceptible to trypsin damage for mass culture of sustainable clinical use. Biotechnol. Bioeng. 2017;114: 2279-2288. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  7. A MEMS Resonant Sensor to Measure Fluid Density and Viscosity under Flexural and Torsional Vibrating Modes.

    Science.gov (United States)

    Zhao, Libo; Hu, Yingjie; Wang, Tongdong; Ding, Jianjun; Liu, Xixiang; Zhao, Yulong; Jiang, Zhuangde

    2016-06-06

    Methods to calculate fluid density and viscosity using a micro-cantilever and based on the resonance principle were put forward. Their measuring mechanisms were analyzed and the theoretical equations to calculate the density and viscosity were deduced. The fluid-solid coupling simulations were completed for the micro-cantilevers with different shapes. The sensing chips with micro-cantilevers were designed based on the simulation results and fabricated using the micro electromechanical systems (MEMS) technology. Finally, the MEMS resonant sensor was packaged with the sensing chip to measure the densities and viscosities of eight different fluids under the flexural and torsional vibrating modes separately. The relative errors of the measured densities from 600 kg/m³ to 900 kg/m³ and viscosities from 200 μPa·s to 1000 μPa·s were calculated and analyzed with different microcantilevers under various vibrating modes. The experimental results showed that the effects of the shape and vibrating mode of micro-cantilever on the measurement accuracies of fluid density and viscosity were analyzed in detail.

  8. A MEMS Resonant Sensor to Measure Fluid Density and Viscosity under Flexural and Torsional Vibrating Modes

    Directory of Open Access Journals (Sweden)

    Libo Zhao

    2016-06-01

    Full Text Available Methods to calculate fluid density and viscosity using a micro-cantilever and based on the resonance principle were put forward. Their measuring mechanisms were analyzed and the theoretical equations to calculate the density and viscosity were deduced. The fluid-solid coupling simulations were completed for the micro-cantilevers with different shapes. The sensing chips with micro-cantilevers were designed based on the simulation results and fabricated using the micro electromechanical systems (MEMS technology. Finally, the MEMS resonant sensor was packaged with the sensing chip to measure the densities and viscosities of eight different fluids under the flexural and torsional vibrating modes separately. The relative errors of the measured densities from 600 kg/m3 to 900 kg/m3 and viscosities from 200 μPa·s to 1000 μPa·s were calculated and analyzed with different microcantilevers under various vibrating modes. The experimental results showed that the effects of the shape and vibrating mode of micro-cantilever on the measurement accuracies of fluid density and viscosity were analyzed in detail.

  9. Synchronization of three homodromy coupled exciters in a non-resonant vibrating system of plane motion

    Science.gov (United States)

    Zhang, Xue-Liang; Wen, Bang-Chun; Zhao, Chun-Yu

    2012-10-01

    In this paper, the synchronization problem of three homodromy coupled exciters in a non-resonant vibrating system of plane motion is studied. By introducing the average method of modified small parameters, we deduced dimensionless coupling equation of three exciters, which converted the problem of synchronization into that of the existence and stability of zero solutions for the average differential equations of the small parameters. Based on the dimensionless coupling torques and characteristics of the corresponding limited functions, the synchronization criterion for three exciters was derived as the absolute value of dimensionless residual torque difference between arbitrary two motors being less than the maximum of their dimensionless coupling torques. The stability criterion of its synchronous state lies in the double-condition that the inertia coupling matrix is positive definite and all its elements are positive as well. The synchronization determinants are the coefficients of synchronization ability, also called as the general dynamical symmetry coefficients. The double-equilibrium state of the vibrating system is manifested by numeric method, and the numeric and simulation results derived thereof indicate the indispensable and crucial role the structural parameters of the vibrating system play in the stability criterion of synchronous operation. Besides, by adjusting its structural parameters, the elliptical motion of the vibrating system successfully met the requirements in engineering applications.

  10. Controlling vibrational cooling with zero-width resonances: An adiabatic Floquet approach

    Science.gov (United States)

    Leclerc, Arnaud; Viennot, David; Jolicard, Georges; Lefebvre, Roland; Atabek, Osman

    2016-10-01

    In molecular photodissociation, some specific combinations of laser parameters (wavelength and intensity) lead to unexpected zero-width resonances (ZWRs) with, in principle, infinite lifetimes. Their potential to induce basic quenching mechanisms has recently been devised in the laser control of vibrational cooling through filtration strategies [O. Atabek et al., Phys. Rev. A 87, 031403(R) (2013), 10.1103/PhysRevA.87.031403]. A full quantum adiabatic control theory based on the adiabatic Floquet Hamiltonian is developed to show how a laser pulse could be envelope-shaped and frequency-chirped so as to protect a given initial vibrational state against dissociation, taking advantage of its continuous transport on the corresponding ZWR all along the pulse duration. As compared with previous control scenarios that actually suffered from nonadiabatic contamination, drastically different and much more efficient filtration goals are achieved. A semiclassical analysis helps us to find and interpret a complete map of ZWRs in the laser parameter plane. In addition, the choice of a given ZWR path, among the complete series identified by the semiclassical approach, turns out to be crucial for the cooling scheme, targeting a single vibrational state population left at the end of the pulse, while all others have almost completely decayed. The illustrative example, which has the potential to be transposed to other diatomics, is Na2 prepared by photoassociation in vibrationally hot but translationally and rotationally cold states.

  11. Ion aggregation in high salt solutions. III. Computational vibrational spectroscopy of HDO in aqueous salt solutions.

    Science.gov (United States)

    Choi, Jun-Ho; Kim, Heejae; Kim, Seongheun; Lim, Sohee; Chon, Bonghwan; Cho, Minhaeng

    2015-05-28

    The vibrational frequency, frequency fluctuation dynamics, and transition dipole moment of the O-D stretch mode of HDO molecule in aqueous solutions are strongly dependent on its local electrostatic environment and hydrogen-bond network structure. Therefore, the time-resolved vibrational spectroscopy the O-D stretch mode has been particularly used to investigate specific ion effects on water structure. Despite prolonged efforts to understand the interplay of O-D vibrational dynamics with local water hydrogen-bond network and ion aggregate structures in high salt solutions, still there exists a gap between theory and experiment due to a lack of quantitative model for accurately describing O-D stretch frequency in high salt solutions. To fill this gap, we have performed numerical simulations of Raman scattering and IR absorption spectra of the O-D stretch mode of HDO in highly concentrated NaCl and KSCN solutions and compared them with experimental results. Carrying out extensive quantum chemistry calculations on not only water clusters but also ion-water clusters, we first developed a distributed vibrational solvatochromic charge model for the O-D stretch mode in aqueous salt solutions. Furthermore, the non-Condon effect on the vibrational transition dipole moment of the O-D stretch mode was fully taken into consideration with the charge response kernel that is non-local polarizability density. From the fluctuating O-D stretch mode frequencies and transition dipole vectors obtained from the molecular dynamics simulations, the O-D stretch Raman scattering and IR absorption spectra of HDO in salt solutions could be calculated. The polarization effect on the transition dipole vector of the O-D stretch mode is shown to be important and the asymmetric line shapes of the O-D stretch Raman scattering and IR absorption spectra of HDO especially in highly concentrated NaCl and KSCN solutions are in quantitative agreement with experimental results. We anticipate that this

  12. Gold micro- and nano-particles for surface enhanced vibrational spectroscopy of pyridostigmine bromide

    DEFF Research Database (Denmark)

    Dolgov, Leonid; Fesenko, Olena; Kavelin, Vladyslav

    2017-01-01

    Triangular gold microprisms and spherical silica nanoparticles with attached gold nano-islands were examined as an active nanostructures for the surface enhanced Raman and infrared spectroscopy. These particles were probed for the detection of pyridostigmine bromide as a safe analog of military...... compound sarin. Raman and infrared spectral bands of the pyridostigmine bromide were measured. Detailed correlation of obtained spectral bands with specific vibrations in pyridostigmine bromide was done. Silica nanoparticles with attached gold nano-islands showed more essential enhancement of the Raman...

  13. First-Principles Vibrational Electron Energy Loss Spectroscopy of β -Guanine

    Science.gov (United States)

    Radtke, G.; Taverna, D.; Lazzeri, M.; Balan, E.

    2017-07-01

    A general approach to model vibrational electron energy loss spectra obtained using an electron beam positioned away from the specimen is presented. The energy-loss probability of the fast electron is evaluated using first-principles quantum mechanical calculations (density functional theory) of the dielectric response of the specimen. The validity of the method is assessed using recently measured anhydrous β -guanine, an important molecular solid used by animals to produce structural colors. The good agreement between theory and experiments lays the basis for a quantitative interpretation of this spectroscopy in complex systems.

  14. Molecular images and vibrational spectroscopy of sorbic acid with the scanning tunneling microscope

    Science.gov (United States)

    Smith, Douglas P. E.; Kirk, Michael D.; Quate, Calvin F.

    1987-06-01

    Images of sorbic acid molecules absorbed onto graphite have been taken with a scanning tunneling microscope (STM) operating in liquid helium. Molecular clusters were clearly observed, as was the atomic structure of the graphite substrate. The molecules were seen to diffuse across the substrate at a rate of about 1 Å/min. When dI/dV vs V was measured with the STM probe directly over a sorbic acid molecule, a well-defined spectrum of peaks was obtained whose energies corresponded to the vibrational resonances of the molecule. Large changes in the spectra occurred if the tip was moved a lateral distance of 5 Å.

  15. Characterization of a Continuous Wave Laser for Resonance Ionization Mass Spectroscopy Analysis in Nuclear Forensics

    Science.gov (United States)

    2015-06-01

    OF A CONTINUOUS WAVE LASER FOR RESONANCE IONIZATION MASS SPECTROSCOPY ANALYSIS IN NUCLEAR FORENSICS by Sunny G. Lau June 2015 Thesis...IONIZATION MASS SPECTROSCOPY ANALYSIS IN NUCLEAR FORENSICS 5. FUNDING NUMBERS 6. AUTHOR(S) Sunny G. Lau 7. PERFORMING ORGANIZATION NAME(S) AND...200 words) The application of resonance ionization mass spectroscopy (RIMS) to nuclear forensics involves the use of lasers to selectively ionize

  16. Rotation of the apparent vibration plane of a swinging spring at the 1:1:2 resonance

    Science.gov (United States)

    Petrov, A. G.

    2017-05-01

    Nonlinear spatial vibrations of a mass point on a weightless elastic suspension (pendulum on a spring) are considered. The frequency of vertical vibrations is assumed to be equal to the doubled swinging frequency (the 1:1:2 resonance). In this case, as numerical calculations and experiments show, the vertical vibrations are unstable, which leads to the vertical vibration energy transfer to the pendulum swinging energy. The vertical vibrations of the mass point decay and, after a certain time period, the pendulum starts swinging in a certain vertical plane. This swinging is also unstable, which results in the reverse energy transfer into the vertical vibration mode. The vertical vibrations are again repeated. But after the second transfer of the vertical vibration energy to the pendulum swinging energy, the apparent plane of vibrations rotates by a certain angle. These effects are described analytically; namely, the energy transfer period, the time variations in the amplitudes of both modes, and the variations in the angle of the apparent vibration plane are determined. An asymptotic solution is also constructed for the mass point trajectory in the orbit elements. In projection on the horizonal plane, the mass point moves in a nearly elliptic trajectory. The ellipse semiaxes slowly vary with time, so that their product remains constant, and the major semiaxis slowly rotates at a constant sectorial velocity. The obtained analytic time dependence of the ellipse semiaxes and the precession angle agree well with the results of numerical calculations.

  17. 2-Chloro- and 2-bromo-3-pyridinecarboxaldehydes: structures, rotamers, fermi resonance and vibration modes.

    Science.gov (United States)

    Yenagi, Jayashree; Shettar, Anita; Tonannavar, J

    2011-09-01

    FT-Infrared (4000-400 cm(-1)) and NIR-FT-Raman (4000-50 cm(-1)) spectral measurements have been made for 2-chloro- and 2-bromo-3-pyridinecarboxaldehydes. A DFT vibration analysis at B3LYP/6-311++G (d,p) level, valence force-fields and vibrational mode calculations have been performed. Aided by very good agreement between observed and computed vibration spectra, a complete assignment of fundamental vibration modes to the observed absorptions and Raman bands has been proposed. Orientations of the aldehydic group have produced two oblate asymmetric rotamers for each molecule, ON-trans and ON-cis: the ON-trans rotamer being more stable than cis by 3.42 kcal mol(-1) for 2-chloro-3-pyridinecarboxaldehyde and 3.68 kcal mol(-1) for 2-bromo-3-pyridinecarboxaldehyde. High potential energy barrier ca 14 kcal/mol, induced by steric hindrance, restricts rotamers' population to ON-trans only. It is observed that, in the presence of bromine, C-H stretching modes are pronounced; a missing characteristic ring mode in chlorine's presence shows at 1557 cm(-1); the characteristic ring mode at 1051 cm(-1) is diminished; a mixed mode near 707 cm(-1) is enhanced. Further, an observed doublet near 1696-1666 cm(-1) in both IR and Raman spectra is explained on the basis of Fermi resonance between aldehydic carbonyl stretching at 1696 cm(-1) and a combination mode of ring stretch near 1059 cm(-1) and deformation vibration, 625 cm(-1). A strong Raman aldehydic torsional mode at 62 cm(-1) is interpreted to correspond to the dominant ON-trans over cis rotamers population. Copyright © 2011 Elsevier B.V. All rights reserved.

  18. On the correlation between phase-locking modes and Vibrational Resonance in a neuronal model

    Science.gov (United States)

    Morfu, S.; Bordet, M.

    2018-02-01

    We numerically and experimentally investigate the underlying mechanism leading to multiple resonances in the FitzHugh-Nagumo model driven by a bichromatic excitation. Using a FitzHugh-Nagumo circuit, we first analyze the number of spikes triggered by the system in response to a single sinusoidal wave forcing. We build an encoding diagram where different phase-locking modes are identified according to the amplitude and frequency of the sinusoidal excitation. Next, we consider the bichromatic driving which consists in a low frequency sinusoidal wave perturbed by an additive high frequency signal. Beside the classical Vibrational Resonance phenomenon, we show in real experiments that multiple resonances can be reached by an appropriate setting of the perturbation parameters. We clearly establish a correlation between these resonances and the encoding diagram of the low frequency signal free FitzHugh-Nagumo model. We show with realistic parameters that sharp transitions of the encoding diagram allow to predict the main resonances. Our experiments are confirmed by numerical simulations of the system response.

  19. Vibrational self-trapping in beta-sheet structures observed with femtosecond nonlinear infrared spectroscopy.

    Science.gov (United States)

    Bodis, Pavol; Schwartz, Erik; Koepf, Matthieu; Cornelissen, Jeroen J L M; Rowan, Alan E; Nolte, Roeland J M; Woutersen, Sander

    2009-09-28

    Self-trapping of NH-stretch vibrational excitations in synthetic beta-sheet helices is observed using femtosecond infrared pump-probe spectroscopy. In a dialanine-based beta-sheet helix, the transient-absorption change upon exciting the NH-stretch mode exhibits a negative absorption change at the fundamental frequency and two positive peaks at lower frequencies. These two induced-absorption peaks are characteristic for a state in which the vibrational excitation is self-trapped on essentially a single NH-group in the hydrogen-bonded NH...OC chain, forming a small (Holstein) vibrational polaron. By engineering the structure of the polymer we can disrupt the hydrogen-bonded NH...OC chain, allowing us to eliminate the self-trapping, as is confirmed from the NH-stretch pump-probe response. We also investigate a trialanine-based beta-sheet helix, where each side chain participates in two NH...OC chains with different hydrogen-bond lengths. The chain with short hydrogen bonds shows the same self-trapping behavior as the dialanine-based beta-sheet helix, whereas in the chain with long hydrogen bonds the self-trapping is too weak to be observable.

  20. Time evolution of vibrational temperatures in a CO2 glow discharge measured with infrared absorption spectroscopy

    Science.gov (United States)

    Klarenaar, B. L. M.; Engeln, R.; van den Bekerom, D. C. M.; van de Sanden, M. C. M.; Morillo-Candas, A. S.; Guaitella, O.

    2017-11-01

    Vibrational temperatures of CO2 are studied in a pulsed glow discharge by means of time-resolved in situ Fourier transform infrared spectroscopy, with a 10 μs temporal resolution. A method to analyze the infrared transmittance through vibrationally excited CO2 is presented and validated on a previously published CO2 spectrum, showing good agreement between fit and data. The discharge under study is pulsed with a typical duty cycle of 5–10 ms on–off, at 50 mA and 6.7 mbar. A rapid increase of the temperature of the asymmetric stretch vibration (T 3) is observed at the start of the pulse, reaching 1050 K, which is an elevation of 550 K above the rotational temperature ({T}{{rot}}) of 500 K. After the plasma pulse, the characteristic relaxation time of T 3 to {T}{{rot}} strongly depends on the rotational temperature. By adjusting the duty cycle, the rotational temperature directly after the discharge is varied from 530 to 860 K, resulting in relaxation times between 0.4 and 0.1 ms. Equivalently, as the gas heats up during the plasma pulse, the elevation of T 3 above {T}{{rot}} decreases strongly.

  1. Extremely slow intramolecular vibrational redistribution: Direct observation by time-resolved raman spectroscopy in trifluoropropyne

    Science.gov (United States)

    Malinovsky, A. L.; Makarov, A. A.; Ryabov, E. A.

    2011-04-01

    We have studied the dynamics of intramolecular vibrational redistribution (IVR) from the initially excited mode v1 ≈ 3330 cm-1 (acetylene-type H-C bond) in H-C≡C-CF3 molecules in the gaseous phase by means of anti-Stokes spontaneous Raman scattering. The time constant of this process is estimated as 2.3 ns—this is the slowest IVR time reported so far for the room-temperature gases. It is suggested that so long IVR time with respect to the other propyne derivatives can be explained by a larger defect, in this case, of the Fermi resonance of v1 with v2 + 2v7—the most probable doorway state leading to IVR from v1 to the bath of all vibrational-rotational states with the close energies. In addition, it is shown that the observed dynamics is in agreement with a theoretical model assuming strong vibrational-rotational mixing.

  2. Liicg - a New Method for Rotational and Ro-Vibrational Spectroscopy at 4K

    Science.gov (United States)

    Kluge, Lars; Stoffels, Alexander; Bruenken, Sandra; Asvany, Oskar; Schlemmer, Stephan

    2014-06-01

    Since many years low temperature ion trapping techniques are successfully used in our laboratories in combination with sensitive action spectroscopy schemes (Laser Induced Reactions) to measure high resolution ro-vibrational and rotational spectra of gas-phase molecular ions. Here we present a further development of a LIR method first introduced for recording rotationally resolved electronic spectra of N2+. This new method, called LIICG (Light Induced Inhibition of Complex Growth), makes use of state specific He-attachment rates to stored cold molecular ions. We have recently demonstrated its applicability to rotational and ro-vibrational spectroscopy of C3H+ and CH5+. The measurements were performed in recently completed 4K 22-pole ion trap instruments. Ionic species are produced in a storage ion source and are mass selected before they enter the trap. For spectroscopy normally a few thousand ions are stored at 4K together with He at high number densities (around 1014 cm-3). Under these conditions He attaches to the ions via ternary collision processes. As we will show, this attachement process is hindered by exciting a rotational or ro-vibrational transition, likely because the attachment rates for He are slower for higher rotational or ro-vibrational levels. So by exciting the bare ion the number of ion- He complexes at equilibrium is reduced. In this way the spectrum of the bare ion can be recorded by counting the number of ion-He complexes as a function of frequency. To test the new method we chose well known rotational ground state transitions of CO+, HCO+ and CD+. In particular CD+ appeared to be a good candidate for understanding the new method in detail, due to its strong LIICG signal and its simple rotational spectrum. In this contribution we will explain the LIICG scheme and its underlying kinetics using the example of CD+. We will show effects of different experimental conditions on the signal (e.g. He number density, temperature, radiation power…) to

  3. Sum Frequency Generation Vibrational Spectroscopy of Colloidal Platinum Nanoparticle Catalysts: Disordering versus Removal of Organic Capping

    KAUST Repository

    Krier, James M.

    2012-08-23

    Recent work with nanoparticle catalysts shows that size and shape control on the nanometer scale influences reaction rate and selectivity. Sum frequency generation (SFG) vibrational spectroscopy is a powerful tool for studying heterogeneous catalysis because it enables the observation of surface intermediates during catalytic reactions. To control the size and shape of catalytic nanoparticles, an organic ligand was used as a capping agent to stabilize nanoparticles during synthesis. However, the presence of an organic capping agent presents two major challenges in SFG and catalytic reaction studies: it blocks a significant fraction of active surface sites and produces a strong signal that prevents the detection of reaction intermediates with SFG. Two methods for cleaning Pt nanoparticles capped with poly (vinylpyrrolidone) (PVP) are examined in this study: solvent cleaning and UV cleaning. Solvent cleaning leaves more PVP intact and relies on disordering with hydrogen gas to reduce the SFG signal of PVP. In contrast, UV cleaning depends on nearly complete removal of PVP to reduce SFG signal. Both UV and solvent cleaning enable the detection of reaction intermediates by SFG. However, solvent cleaning also yields nanoparticles that are stable under reaction conditions, whereas UV cleaning results in aggregation during reaction. The results of this study indicate that solvent cleaning is more advantageous for studying the effects of nanoparticle size and shape on catalytic selectivity by SFG vibrational spectroscopy. © 2012 American Chemical Society.

  4. Vibrational Spectroscopy of Chemical Species in Silicon and Silicon-Rich Nitride Thin Films

    Directory of Open Access Journals (Sweden)

    Kirill O. Bugaev

    2012-01-01

    Full Text Available Vibrational properties of hydrogenated silicon-rich nitride (SiN:H of various stoichiometry (0.6≤≤1.3 and hydrogenated amorphous silicon (a-Si:H films were studied using Raman spectroscopy and Fourier transform infrared spectroscopy. Furnace annealing during 5 hours in Ar ambient at 1130∘C and pulse laser annealing were applied to modify the structure of films. Surprisingly, after annealing with such high-thermal budget, according to the FTIR data, the nearly stoichiometric silicon nitride film contains hydrogen in the form of Si–H bonds. From analysis of the FTIR data of the Si–N bond vibrations, one can conclude that silicon nitride is partly crystallized. According to the Raman data a-Si:H films with hydrogen concentration 15% and lower contain mainly Si–H chemical species, and films with hydrogen concentration 30–35% contain mainly Si–H2 chemical species. Nanosecond pulse laser treatments lead to crystallization of the films and its dehydrogenization.

  5. Conformational Heterogeneity in the Michaelis Complex of Lactate Dehydrogenase: An Analysis of Vibrational Spectroscopy Using Markov and Hidden Markov Models.

    Science.gov (United States)

    Pan, Xiaoliang; Schwartz, Steven D

    2016-07-14

    Lactate dehydrogenase (LDH) catalyzes the interconversion of pyruvate and lactate. Recent isotope-edited IR spectroscopy suggests that conformational heterogeneity exists within the Michaelis complex of LDH, and this heterogeneity affects the propensity toward the on-enzyme chemical step for each Michaelis substate. By combining molecular dynamics simulations with Markov and hidden Markov models, we obtained a detailed kinetic network of the substates of the Michaelis complex of LDH. The ensemble-average electric fields exerted onto the vibrational probe were calculated to provide a direct comparison with the vibrational spectroscopy. Structural features of the Michaelis substates were also analyzed on atomistic scales. Our work not only clearly demonstrates the conformational heterogeneity in the Michaelis complex of LDH and its coupling to the reactivities of the substates, but it also suggests a methodology to simultaneously resolve kinetics and structures on atomistic scales, which can be directly compared with the vibrational spectroscopy.

  6. Theoretical Investigation of C-H Vibrational Spectroscopy. 1. Modeling of Methyl and Methylene Groups of Ethanol with Different Conformers.

    Science.gov (United States)

    Wang, Lin; Ishiyama, Tatsuya; Morita, Akihiro

    2017-09-14

    A flexible and polarizable molecular model of ethanol is developed to extend our investigation of thermodynamic, structural, and vibrational properties of the liquid and interface. A molecular dynamics (MD) simulation with the present model confirmed that this model well reproduces a number of properties of liquid ethanol, including density, heat of vaporization, surface tension, molecular dipole moment, and trans/gauche ratio. In particular, the present model can describe vibrational IR, Raman, and sum frequency generation (SFG) spectra of ethanol and partially deuterated analogues with reliable accuracy. The improved accuracy is largely attributed to proper modeling of the conformational dependence and the intramolecular couplings including Fermi resonance in C-H vibrations. Precise dependence of torsional motions is found to be critical in representing vibrational spectra of the C-H bending. This model allows for further vibrational analysis of complicated alkyl groups widely observed in various organic molecules with MD simulation.

  7. Catalyzed hydrogenation of nitrogen and ethylene on metal (Fe, Pt) single crystal surfaces and effects of coadsorption: A sum frequency generation vibrational spectroscopy study

    Energy Technology Data Exchange (ETDEWEB)

    Westerberg, Staffan Per Gustav [Univ. of California, Berkeley, CA (United States)

    2004-01-01

    High-pressure catalytic reactions and associated processes, such as adsorption have been studied on a molecular level on single crystal surfaces. Sum Frequency Generation (SFG) vibrational spectroscopy together with Auger Electron Spectroscopy (AES), Temperature Programmed Desorption (TPD) and Gas Chromatography (GC) were used to investigate the nature of species on catalytic surfaces and to measure the catalytic reaction rates. Special attention has been directed at studying high-pressure reactions and in particular, ammonia synthesis in order to identify reaction intermediates and the influence of adsorbates on the surface during reaction conditions. The adsorption of gases N2, H2, O2 and NH3 that play a role in ammonia synthesis have been studied on the Fe(111) crystal surface by sum frequency generation vibrational spectroscopy using an integrated Ultra-High Vacuum (UHV)/high-pressure system. SFG spectra are presented for the dissociation intermediates, NH2 (~3325 cm-1) and NH (~3235 cm-1) under high pressure of ammonia (200 Torr) on the clean Fe(111) surface. Addition of 0.5 Torr of oxygen to 200 Torr of ammonia does not significantly change the bonding of dissociation intermediates to the surface. However, it leads to a phase change of nearly 180° between the resonant and non-resonant second order non-linear susceptibility of the surface, demonstrated by the reversal of the SFG spectral features. Heating the surface in the presence of 200 Torr ammonia and 0.5 Torr oxygen reduces the oxygen coverage, which can be seen from the SFG spectra as another relative phase change of 180°. The reduction of the oxide is also supported by Auger electron spectroscopy. The result suggests that the phase change of the spectral features could serve as a sensitive indicator of the chemical environment of the adsorbates.

  8. Resonant ultrasound spectroscopy: Elastic properties of some intermetallic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Chu, F.; Thoma, D.J.; He, Y.; Maloy, S.A.; Mitchell, T.E. [Los Alamos National Lab., NM (United States). Materials Science Technology Div.

    1996-09-01

    A novel nondestructive evaluation method, resonant ultrasound spectroscopy (RUS), is reviewed with an emphasis upon defining the elastic properties of intermetallic phases. The applications and advantages of RUS as compared to other conventional elastic constant measurement methods are explained. RUS has been employed to measure the elastic properties of single crystal and/or polycrystalline intermetallics, such as Laves phases (C15 HfV{sub 2} and NbCr{sub 2}), Nb-modified titanium aluminides, and transition metal disilicides (C11{sub b} MoSi{sub 2}, C40 NbSi{sub 2} and TaSi{sub 2}). For Laves phases, the elastic properties of HfV{sub 2}-based C15 phases show various anomalies and those of C15 NbCr{sub 2} do not. For Nb-modified titanium aluminides, the elastic properties of O-phase alloys are investigated as a function of alloying content. For transition metal disilicides, single crystal elastic constants of MoSi{sub 2}, NbSi{sub 2}, and TaSi{sub 2} are obtained and compared. Based on the experimentally determined elastic properties, the characteristics of interatomic bonding in these materials are examined and the possible impact of the elastic properties on mechanical behavior is discussed.

  9. Chains, clumps, and strings: Magnetofossil taphonomy with ferromagnetic resonance spectroscopy

    Science.gov (United States)

    Kopp, Robert E.; Weiss, Benjamin P.; Maloof, Adam C.; Vali, Hojotollah; Nash, Cody Z.; Kirschvink, Joseph L.

    2006-07-01

    Magnetotactic bacteria produce intracellular crystals of magnetite or greigite, the properties of which have been shaped by evolution to maximize the magnetic moment per atom of iron. Intracellular bacterial magnetite therefore possesses traits amenable to detection by physical techniques: typically, narrow size and shape distributions, single-domain size and arrangement in linear chains, and often crystal elongation. Past strategies for searching for bacterial magnetofossils using physical techniques have focused on identifying samples containing significant amounts of single domain magnetite or with narrow coercivity distributions. Searching for additional of traits would, however, increase the likelihood that candidate magnetofossils are truly of biological origin. Ferromagnetic resonance spectroscopy (FMR) is in theory capable of detecting the distinctive magnetic anisotropy produced by chain arrangement and crystal elongation. Here we present analyses of intact and lysed magnetotactic bacteria, dilutions of synthetic magnetite, and sedimentary samples of modern carbonates from the Great Bahama Bank, Oligocene-Miocene deep-sea muds from the South Atlantic, and Pleistocene lacustrine deposits from Mono Basin, California. We demonstrate that FMR can distinguish between intact bacterial magnetite chains, collapsed chains, and linear strings of magnetite formed by physical processes. We also show that sediments in which the magnetization is likely carried by bacterial magnetite have FMR spectra resembling those of intact or altered bacterial magnetite chains.

  10. Coherent pump pulses in Double Electron Electron Resonance Spectroscopy

    Science.gov (United States)

    Tait, Claudia E.; Stoll, Stefan

    2016-01-01

    The recent introduction of shaped pulses to Double Electron Electron Resonance (DEER) spectroscopy has led to significant enhancements in sensitivity through increased excitation bandwidths and improved control over spin dynamics. The application of DEER has so far relied on the presence of an incoherent pump channel to average out most undesired coherent effects of the pump pulse(s) on the observer spins. However, in fully coherent EPR spectrometers that are increasingly used to generate shaped pulses, the presence of coherent pump pulses means that these effects need to be explicitly considered. In this paper, we examine the effects of coherent rectangular and sech/tanh pump pulses in DEER experiments with up to three pump pulses. We show that, even in the absence of significant overlap of the observer and pump pulse excitation bandwidths, coherence transfer pathways involving both types of pulses generate spin echoes of considerable intensity. These echoes introduce artefacts, which, if not identified and removed, can easily lead to misinterpretation. We demonstrate that the observed echoes can be quantitatively modelled using a simple spin quantum dynamics approach that includes instrumental transfer functions. Based on an analysis of the echo crossing artefacts, we propose efficient phase cycling schemes for their suppression. This enables the use of advanced DEER experiments, characterized by high sensitivity and increased accuracy for long-distance measurements, on novel fully coherent EPR spectrometers. PMID:27339858

  11. Magnetic Resonance Imaging (MRI and Spectroscopy (MRS in Breast Cancer

    Directory of Open Access Journals (Sweden)

    Uma Sharma

    2008-01-01

    Full Text Available Breast cancer is a major health problem in women and early detection is of prime importance. Breast magnetic resonance imaging (MRI provides both physical and physiologic tissue features that are useful in discriminating malignant from benign lesions. Contrast enhanced MRI is valuable for diagnosis of small tumors in dense breast and the structural and kinetic parameters improved the specificity of diagnosing benign from malignant lesions. It is a complimentary modality for preoperative staging, to follow response to therapy, to detect recurrences and for screening high risk women. Diffusion, perfusion and MR elastography have been applied to breast lesion characterization and show promise.In-vivo MR spectroscopy (MRS is a valuable method to obtain the biochemical status of normal and diseased tissues. Malignant tissues contain high concentration of choline containing compounds that can be used as a biochemical marker. MRS helps to increase the specificity of MRI in lesions larger than 1cm and to monitor the tumor response. Various MR techniques show promise primarily as adjunct to the existing standard detection techniques, and its acceptability as a screening method will increase if specificity can be improved. This review presents the progress made in different MRI and MRS techniques in breast cancer management.

  12. Magnetic Resonance Imaging (MRI and Spectroscopy (MRS in Breast Cancer

    Directory of Open Access Journals (Sweden)

    Uma Sharma

    2008-01-01

    Full Text Available Breast cancer is a major health problem in women and early detection is of prime importance. Breast magnetic resonance imaging (MRI provides both physical and physiologic tissue features that are useful in discriminating malignant from benign lesions. Contrast enhanced MRI is valuable for diagnosis of small tumors in dense breast and the structural and kinetic parameters improved the specificity of diagnosing benign from malignant lesions. It is a complimentary modality for preoperative staging, to follow response to therapy, to detect recurrences and for screening high risk women. Diffusion, perfusion and MR elastography have been applied to breast lesion characterization and show promise. In-vivo MR spectroscopy (MRS is a valuable method to obtain the biochemical status of normal and diseased tissues. Malignant tissues contain high concentration of choline containing compounds that can be used as a biochemical marker. MRS helps to increase the specificity of MRI in lesions larger than 1cm and to monitor the tumor response. Various MR techniques show promise primarily as adjunct to the existing standard detection techniques, and its acceptability as a screening method will increase if specificity can be improved. This review presents the progress made in different MRI and MRS techniques in beast cancer management.

  13. Experimental and Analytical Research on Resonance Phenomena of Vibrating Head with MRE Regulating Element

    Science.gov (United States)

    Miedzińska, D.; Gieleta, R.; Osiński, J.

    2015-02-01

    A vibratory pile hammer (VPH) is a mechanical device used to drive steel piles as well as tube piles into soil to provide foundation support for buildings or other structures. In order to increase the stability and the efficiency of the VPH work in the over-resonance frequency, a new VPH construction was developed at the Military University of Technology. The new VPH contains a system of counter-rotating eccentric weights, powered by hydraulic motors, and designed in such a way that horizontal vibrations cancel out, while vertical vibrations are transmitted into the pile. This system is suspended in the static parts by the adaptive variable stiffness pillows based on a smart material, magnetorheological elastomer (MRE), whose rheological and mechanical properties can be reversibly and rapidly controlled by an external magnetic field. The work presented in the paper is a part of the modified VPH construction design process. It concerns the experimental research on the vibrations during the piling process and the analytical analyses of the gained signal. The results will be applied in the VPH control system.

  14. Measurement of anisotropic elasticity of cortical bone with resonant ultrasound spectroscopy

    OpenAIRE

    de Bernard, Simon; GRIMAL, Quentin; Haupert, Sylvain; Laugier, Pascal

    2012-01-01

    International audience; Resonant Ultrasound Spectroscopy (RUS) is a method able to precisely characterise all the terms of the stiffness tensor of an anisotropic material from a single measurement of the mechanical resonant frequencies of a sample. A previous attempt to apply this method to bone was unsuccessful due to high mechanical damping of bone which causes resonance peaks to overlap. We built a custom RUS setup and applied a signal processing method which allows retrieving resonant fre...

  15. Atomic Force Microscopy-Infrared Spectroscopy of Individual Atmospheric Aerosol Particles: Subdiffraction Limit Vibrational Spectroscopy and Morphological Analysis.

    Science.gov (United States)

    Bondy, Amy L; Kirpes, Rachel M; Merzel, Rachel L; Pratt, Kerri A; Banaszak Holl, Mark M; Ault, Andrew P

    2017-09-05

    Chemical analysis of atmospheric aerosols is an analytical challenge, as aerosol particles are complex chemical mixtures that can contain hundreds to thousands of species in attoliter volumes at the most abundant sizes in the atmosphere (∼100 nm). These particles have global impacts on climate and health, but there are few methods available that combine imaging and the detailed molecular information from vibrational spectroscopy for individual particles <500 nm. Herein, we show the first application of atomic force microscopy with infrared spectroscopy (AFM-IR) to detect trace organic and inorganic species and probe intraparticle chemical variation in individual particles down to 150 nm. By detecting photothermal expansion at frequencies where particle species absorb IR photons from a tunable laser, AFM-IR can study particles smaller than the optical diffraction limit. Combining strengths of AFM (ambient pressure, height, morphology, and phase measurements) with photothermal IR spectroscopy, the potential of AFM-IR is shown for a diverse set of single-component particles, liquid-liquid phase separated particles (core-shell morphology), and ambient atmospheric particles. The spectra from atmospheric model systems (ammonium sulfate, sodium nitrate, succinic acid, and sucrose) had clearly identifiable features that correlate with absorption frequencies for infrared-active modes. Additionally, molecular information was obtained with <100 nm spatial resolution for phase separated particles with a ∼150 nm shell and 300 nm core. The subdiffraction limit capability of AFM-IR has the potential to advance understanding of particle impacts on climate and health by improving analytical capabilities to study water uptake, heterogeneous reactivity, and viscosity.

  16. The Application of Vibrational Spectroscopy Techniques in the Qualitative Assessment of Material Traded as Ginseng

    Directory of Open Access Journals (Sweden)

    Maxleene Sandasi

    2016-04-01

    Full Text Available The name “ginseng” is collectively used to describe several plant species, including Panax ginseng (Asian/Oriental ginseng, P. quinquefolius (American ginseng, P. pseudoginseng (Pseudoginseng and Eleutherococcus senticosus (Siberian ginseng, each with different applications in traditional medicine practices. The use of a generic name may lead to the interchangeable use or substitution of raw materials which poses quality control challenges. Quality control methods such as vibrational spectroscopy-based techniques are here proposed as fast, non-destructive methods for the distinction of four ginseng species and the identification of raw materials in commercial ginseng products. Certified ginseng reference material and commercial products were analysed using hyperspectral imaging (HSI, mid-infrared (MIR and near-infrared (NIR spectroscopy. Principal component analysis (PCA and (orthogonal partial least squares discriminant analysis models (OPLS-DA were developed using multivariate analysis software. UHPLC-MS was used to analyse methanol extracts of the reference raw materials and commercial products. The holistic analysis of ginseng raw materials revealed distinct chemical differences using HSI, MIR and NIR. For all methods, Eleutherococcus senticosus displayed the greatest variation from the three Panax species that displayed closer chemical similarity. Good discrimination models with high R2X and Q2 cum vales were developed. These models predicted that the majority of products contained either /P. ginseng or P. quinquefolius. Vibrational spectroscopy and HSI techniques in tandem with multivariate data analysis tools provide useful alternative methods in the authentication of ginseng raw materials and commercial products in a fast, easy, cost-effective and non-destructive manner.

  17. Structure of the ethylammonium nitrate surface: an X-ray reflectivity and vibrational sum frequency spectroscopy study.

    Science.gov (United States)

    Niga, Petru; Wakeham, Deborah; Nelson, Andrew; Warr, Gregory G; Rutland, Mark; Atkin, Rob

    2010-06-01

    X-ray reflectivity and vibrational sum frequency spectroscopy are used to probe the structure of the ethylammonium nitrate (EAN)-air interface. X-ray reflectivity reveals that the EAN-air interface is structured and consists of alternating nonpolar and charged layers that extend 31 A into the bulk. Vibrational sum frequency spectroscopy reveals interfacial cations have their ethyl moieties oriented toward air, with the CH(3) C(3) axis positioned approximately 36.5 degrees from interface normal. This structure is invariant between 15 and 51 degrees C. On account of its molecular symmetry, the orientation of the nitrate anion cannot be determined with certainty.

  18. Observation of structural relaxation during exciton self-trapping via excited-state resonant impulsive stimulated Raman spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Mance, J. G.; Felver, J. J.; Dexheimer, S. L., E-mail: dexheimer@wsu.edu [Department of Physics and Astronomy, Washington State University, Pullman, Washington 99164-2814 (United States)

    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.

  19. Identification and Partial Structural Characterization of Mass Isolated Valsartan and Its Metabolite with Messenger Tagging Vibrational Spectroscopy

    Science.gov (United States)

    Gorlova, Olga; Colvin, Sean M.; Brathwaite, Antonio; Menges, Fabian S.; Craig, Stephanie M.; Miller, Scott J.; Johnson, Mark A.

    2017-08-01

    Recent advances in the coupling of vibrational spectroscopy with mass spectrometry create new opportunities for the structural characterization of metabolites with great sensitivity. Previous studies have demonstrated this scheme on 300 K ions using very high power free electron lasers in the fingerprint region of the infrared. Here we extend the scope of this approach to a single investigator scale as well as extend the spectral range to include the OH stretching fundamentals. This is accomplished by detecting the IR absorptions in a linear action regime by photodissociation of weakly bound N2 molecules, which are attached to the target ions in a cryogenically cooled, rf ion trap. We consider the specific case of the widely used drug Valsartan and two isomeric forms of its metabolite. Advantages and challenges of the cold ion approach are discussed, including disentangling the role of conformers and the strategic choices involved in the selection of the charging mechanism that optimize spectral differentiation among candidate structural isomers. In this case, the Na+ complexes are observed to yield sharp resonances in the high frequency NH and OH stretching regions, which can be used to easily differentiate between two isomers of the metabolite. [Figure not available: see fulltext.

  20. Parametric study on nonlinear vibration of composite truss core sandwich plate with internal resonance

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Jia Nen; Liu, Jun [Tianjin Key Laboratory of the Design and Intelligent Control of the Advanced Mechatronical System, Tianjin University of Technology, Tianjin (China); Zhang, Wei; Yao, Ming Hui [College of Mechanical Engineering, Beijing University of Technology, Beijing (China); Sun, Min [School of Science, Tianjin Chengjian University, Tianjin (China)

    2016-09-15

    Nonlinear vibrations of carbon fiber reinforced composite sandwich plate with pyramidal truss core are investigated. The governing equation of motion for the sandwich plate is derived by using a Zig-Zag theory under consideration of geometrically nonlinear. The natural frequencies of sandwich plates with different dimensions are calculated and compared with those obtained from the classic laminated plate theory and Reddy's third-order shear deformation plate theory. The frequency responses and waveforms of the sandwich plate when 1:3 internal resonance occurs are obtained, and the characteristics of the internal resonance are discussed. The influences of layer number of face sheet, strut radius, core height and inclination angle on the nonlinear responses of the sandwich plate are analyzed. The results demonstrate that the strut radius and inclination angle mainly affect the resonance frequency band of the sandwich plate, and the layer number and core height not only influence the resonance frequency band but also significantly affect the response amplitude.

  1. High-resolution inverse Raman and resonant-wave-mixing spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Rahn, L.A. [Sandia National Laboratories, Livermore, CA (United States)

    1993-12-01

    These research activities consist of high-resolution inverse Raman spectroscopy (IRS) and resonant wave-mixing spectroscopy to support the development of nonlinear-optical techniques for temperature and concentration measurements in combustion research. Objectives of this work include development of spectral models of important molecular species needed to perform coherent anti-Stokes Raman spectroscopy (CARS) measurements and the investigation of new nonlinear-optical processes as potential diagnostic techniques. Some of the techniques being investigated include frequency-degenerate and nearly frequency-degenerate resonant four-wave-mixing (DFWM and NDFWM), and resonant multi-wave mixing (RMWM).

  2. Stochastic resonance whole-body vibration improves postural control in health care professionals: a worksite randomized controlled trial.

    Science.gov (United States)

    Elfering, Achim; Schade, Volker; Stoecklin, Lukas; Baur, Simone; Burger, Christian; Radlinger, Lorenz

    2014-05-01

    Slip, trip, and fall injuries are frequent among health care workers. Stochastic resonance whole-body vibration training was tested to improve postural control. Participants included 124 employees of a Swiss university hospital. The randomized controlled trial included an experimental group given 8 weeks of training and a control group with no intervention. In both groups, postural control was assessed as mediolateral sway on a force plate before and after the 8-week trial. Mediolateral sway was significantly decreased by stochastic resonance whole-body vibration training in the experimental group but not in the control group that received no training (p resonance whole-body vibration training is an option in the primary prevention of balance-related injury at work. Copyright 2014, SLACK Incorporated.

  3. Controllable parametric excitation effect on linear and nonlinear vibrational resonances in the dynamics of a buckled beam

    Science.gov (United States)

    Djomo Mbong, T. L. M.; Siewe Siewe, M.; Tchawoua, C.

    2018-01-01

    In this study, the effect of a controllable parametric excitation on both linear and nonlinear vibrational resonances on the dynamic of a buckled beam excited by a combination of uncontrollable low- and high-frequency periodic forces are investigated. First of all, the beam dynamic is assumed to be constrained by two periodic and independent ambient solicitations, such as wind and earthquake. An axial load of the beam represented by a periodic and parametric excitation is used to control the vibrational resonance phenomenon, induced by the presence of the two external excitations. Approximate analytical expressions for the linear response and the high-frequency force amplitude at which linear vibrational resonance occurs are obtained. An analytical expression of the amplitude of the nonlinear response at the superharmonic equal to the double of the low-frequency, is obtained. For all these expressions, we show the effect of the parametric excitation. We compare all the obtained results with the ones of the case where, the parametric force is absent. It is shown that, the presence of the parametric excitation permit the suppression of both linear and nonlinear vibrational resonances. Moreover, the vibration amplitudes of the buckled beam are significantly reduced, around certain threshold values for the amplitude and the frequency of the parametric excitation.

  4. Brain magnetic resonance imaging and magnetic resonance spectroscopy findings of children with kernicterus.

    Science.gov (United States)

    Sarı, Sahabettin; Yavuz, Alpaslan; Batur, Aabdussamet; Bora, Aydın; Caksen, Huseyin

    2015-01-01

    The term kernicterus, or bilirubin encephalopathy, is used to describe pathological bilirubin staining of the basal ganglia, brain stem, and cerebellum, and is associated with hyperbilirubinemia. Kernicterus generally occurs in untreated hyperbilirubinemia or cases where treatment is delayed. Magnetic resonance imaging (MRI)-based studies have shown characteristic findings in kernicterus. The objective of our study was to describe the role of (1)H magnetic resonance spectroscopy (MRS) in demonstrating these metabolic changes and to review conventional MRI findings of kernicterus. Forty-eight pediatric cases with kernicterus were included in this study. MRI and MRS examinations were performed on variable dates (10-29 days after birth). NAA, Cr, Cho, NAA/Cr, NAA/Cho, and Cho/Cr values were evaluated visually and by computer analysis. There was no statistically significant difference between the NAA and Cho levels in the acute kernicterus patients and the control group (healthy patients), whereas both were significantly elevated in the chronic kernicterus patients. Both the mean NAA/Cr and Cho/Cr ratio values were significantly higher in the acute and chronic cases compared to the control group. The NAA/Cho ratio value was statistically lower in the acute cases than in the control group while it was similar in the chronic cases. Conventional MR imaging and (1)H-MRS are important complementary tools in the diagnostics of neonatal bilirubin encephalopathy. This study provided important information for applying these MR modalities in the evaluation of neonates with bilirubin encephalopathy.

  5. Structure Sensitivity in Pt Nanoparticle Catalysts for Hydrogenation of 1,3-Butadiene: In Situ Study of Reaction Intermediates Using SFG Vibrational Spectroscopy

    KAUST Repository

    Michalak, William D.

    2013-01-31

    The product selectivity during 1,3-butadiene hydrogenation on monodisperse, colloidally synthesized, Pt nanoparticles was studied under reaction conditions with kinetic measurements and in situ sum frequency generation (SFG) vibrational spectroscopy. SFG was performed with the capping ligands intact in order to maintain nanoparticle size by reduced sintering. Four products are formed at 75 C: 1-butene, cis-2-butene, trans-2-butene, and n-butane. Ensembles of Pt nanoparticles with average diameters of 0.9 and 1.8 nm exhibit a ∼30% and ∼20% increase in the full hydrogenation products, respectively, as compared to Pt nanoparticles with average diameters of 4.6 and 6.7 nm. Methyl and methylene vibrational stretches of reaction intermediates observed under working conditions using SFG were used to correlate the stable reaction intermediates with the product distribution. Kinetic and SFG results correlate with previous DFT predictions for two parallel reaction pathways of 1,3-butadiene hydrogenation. Hydrogenation of 1,3-butadiene can initiate with H-addition at internal or terminal carbons leading to the formation of 1-buten-4-yl radical (metallocycle) and 2-buten-1-yl radical intermediates, respectively. Small (0.9 and 1.8 nm) nanoparticles exhibited vibrational resonances originating from both intermediates, while the large (4.6 and 6.7 nm) particles exhibited vibrational resonances originating predominately from the 2-buten-1-yl radical. This suggests each reaction pathway competes for partial and full hydrogenation and the nanoparticle size affects the kinetic preference for the two pathways. The reaction pathway through the metallocycle intermediate on the small nanoparticles is likely due to the presence of low-coordinated sites. © 2012 American Chemical Society.

  6. Sample presentation, sources of error and future perspectives on the application of vibrational spectroscopy in the wine industry.

    Science.gov (United States)

    Cozzolino, Daniel

    2015-03-30

    Vibrational spectroscopy encompasses a number of techniques and methods including ultra-violet, visible, Fourier transform infrared or mid infrared, near infrared and Raman spectroscopy. The use and application of spectroscopy generates spectra containing hundreds of variables (absorbances at each wavenumbers or wavelengths), resulting in the production of large data sets representing the chemical and biochemical wine fingerprint. Multivariate data analysis techniques are then required to handle the large amount of data generated in order to interpret the spectra in a meaningful way in order to develop a specific application. This paper focuses on the developments of sample presentation and main sources of error when vibrational spectroscopy methods are applied in wine analysis. Recent and novel applications will be discussed as examples of these developments. © 2014 Society of Chemical Industry.

  7. Note: Arbitrary periodical mechanical vibrations can be realized in the resonant state based on multiple tuning fork structure.

    Science.gov (United States)

    He, Liangguo; Pan, Chengliang; Wang, Hongbo; Feng, Zhihua

    2013-09-01

    We develop a novel approach to match harmonics and vibration modes based on the mechanism of multiple tuning fork structure (MTFS), through which it is promising to realize arbitrary periodical vibrations in the resonant state. A prototype three-layer MTFS with first three harmonics is presented to verify the feasibility of the proposed principle. The matching process and experimental results confirm the unique advantages of MTFS, as discussed in the theoretical analysis. Typical periodical motions, including sawtooth, square, half-wave rectified, and full-wave rectified waveforms, are achieved by the syntheses of resonant harmonics.

  8. Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxides.

    Science.gov (United States)

    Nemausat, Ruidy; Gervais, Christel; Brouder, Christian; Trcera, Nicolas; Bordage, Amélie; Coelho-Diogo, Cristina; Florian, Pierre; Rakhmatullin, Aydar; Errea, Ion; Paulatto, Lorenzo; Lazzeri, Michele; Cabaret, Delphine

    2017-02-22

    A combined experimental-theoretical study on the temperature dependence of the X-ray absorption near-edge structure (XANES) and nuclear magnetic resonance (NMR) spectra of periclase (MgO), spinel (MgAl2O4), corundum (α-Al2O3), berlinite (α-AlPO4), stishovite and α-quartz (SiO2) is reported. Predictive calculations are presented when experimental data are not available. For these light-element oxides, both experimental techniques detect systematic effects related to quantum thermal vibrations which are well reproduced by density-functional theory simulations. In calculations, thermal fluctuations of the nuclei are included by considering nonequilibrium configurations according to finite-temperature quantum statistics at the quasiharmonic level. The influence of nuclear quantum fluctuations on XANES and NMR spectroscopies is particularly sensitive to the coordination number of the probed cation. Furthermore, the relative importance of nuclear dynamics and thermal expansion is quantified over a large range of temperatures.

  9. Recent advances in biosynthetic modeling of nitric oxide reductases and insights gained from nuclear resonance vibrational and other spectroscopic studies

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Saumen; Reed, Julian; Sage, Timothy; Branagan, Nicole C.; Petrik, Igor D.; Miner, Kyle D.; Hu, Michael Y.; Zhao, Jiyong; Alp, E. Ercan; Lu, Yi

    2015-10-05

    This Forum Article focuses on recent advances in structural and spectroscopic studies of biosynthetic models of nitric oxide reductases (NORs). NORs are complex metalloenzymes found in the denitrification pathway of Earth's nitrogen cycle where they catalyze the proton-dependent twoelectron reduction of nitric oxide (NO) to nitrous oxide (N2O). While much progress has been made in biochemical and biophysical studies of native NORs and their variants, a. clear mechanistic understanding of this important metalloenzyme related to its function is still elusive. We report herein UV vis and nuclear resonance vibrational spectroscopy (NRVS) studies of mononitrosylated intermediates of the NOR reaction of a biosynthetic model. The ability to selectively substitute metals at either heme or nonheme metal sites allows the introduction of independent 57Fe probe atoms at either site, as well as allowing the preparation of analogues of stable reaction intermediates by replacing either metal with a redox inactive metal. Together with previous structural and spectroscopic results, we summarize insights gained from studying these biosynthetic models toward understanding structural features responsible for the NOR activity and its mechanism. As a result, the outlook on NOR modeling is also discussed, with an emphasis on the design of models capable of catalytic turnovers designed based on close mimics of the secondary coordination sphere of native NORs.

  10. Acoustic Resonance Spectroscopy (ARS) Munition Classification System enhancements. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Vela, O.A.; Huggard, J.C.

    1997-09-18

    Acoustic Resonance Spectroscopy (ARS) is a non-destructive evaluation technology developed at the Los Alamos National Laboratory (LANL). This technology has resulted in three generations of instrumentation, funded by the Defense Special Weapons Agency (DSWA), specifically designed for field identification of chemical weapon (CW) munitions. Each generation of ARS instrumentation was developed with a specific user in mind. The ARS1OO was built for use by the U.N. Inspection Teams going into Iraq immediately after the Persian Gulf War. The ARS200 was built for use in the US-Russia Bilateral Chemical Weapons Treaty (the primary users for this system are the US Onsite Inspection Agency (OSIA) and their Russian counterparts). The ARS300 was built with the requirements of the Organization for the Prohibition of Chemical Weapons (OPCW) in mind. Each successive system is an improved version of the previous system based on learning the weaknesses of each and, coincidentally, on the fact that more time was available to do a requirements analysis and the necessary engineering development. The ARS300 is at a level of development that warrants transferring the technology to a commercial vendor. Since LANL will supply the computer software to the selected vendor, it is possible for LANL to continue to improve the decision algorithms, add features where necessary, and adjust the user interface before the final transfer occurs. This paper describes the current system, ARS system enhancements, and software enhancements. Appendices contain the Operations Manual (software Version 3.01), and two earlier reports on enhancements.

  11. Quantification of lipoprotein profiles by nuclear magnetic resonance spectroscopy and multivariate data analysis

    DEFF Research Database (Denmark)

    Aru, Violetta; Lam, Chloie; Khakimov, Bekzod

    2017-01-01

    Lipoproteins and their subfraction profiles have been associated to diverse diseases including Cardio Vascular Disease (CVD). There is thus a great demand for measuring and quantifying the lipoprotein profile in an efficient and accurate manner. Nuclear Magnetic Resonance (NMR) spectroscopy...

  12. 1H magnetic resonance spectroscopy of the brain in paediatrics: The diagnosis of creatine deficiencies

    NARCIS (Netherlands)

    Sijens, P.E.; Oudkerk, M.

    2005-01-01

    The diagnosis of creatine deficiencies, a paediatric application of magnetic resonance spectroscopy that has already become a diagnostic tool in clinical practice, is reviewed and illustrated with results from recent examinations

  13. Interfacing capillary electrophoresis and surface-enhanced resonance Raman spectroscopy for the determination of dye compounds

    NARCIS (Netherlands)

    Arraez Roman, D.; Efremov, E.V.; Ariese, F.; Segura Carretero, A.; Gooijer, C.

    2005-01-01

    The at-line coupling of capillary electrophoresis (CE) and surface-enhanced resonance Raman spectroscopy (SERRS) was optimized for the separation and subsequent spectroscopic identification of charged analytes (dye compounds). Raman spectra were recorded following deposition of the electropherogram

  14. Can magnetic resonance spectroscopy differentiate malignant and benign causes of lymphadenopathy? An in-vitro approach

    National Research Council Canada - National Science Library

    Lionel Buré; Louis-Martin Boucher; Miriam Blumenkrantz; Stefan Schob; Pierre Lafaye de Micheaux; Caroline Reinhold; Benoit Gallix

    2017-01-01

    .... The goal of our research was to assess whether magnetic resonance (MR) spectroscopy contains the necessary information to allow differentiation of benign from malignant lymph nodes in an in-vitro approach using a modern pattern recognition method...

  15. Excitonic, vibrational, and van der Waals interactions in electron energy loss spectroscopy.

    Science.gov (United States)

    Mizoguchi, T; Miyata, T; Olovsson, W

    2017-09-01

    The pioneer, Ondrej L. Krivanek, and his collaborators have opened up many frontiers for the electron energy loss spectroscopy (EELS), and they have demonstrated new potentials of the EELS method for investigating materials. Here, inspired by those achievements, we show further potentials of EELS based on the results of theoretical calculations, that is excitonic and van der Waals (vdW) interactions, as well as vibrational information of materials. Concerning the excitonic interactions, we highlight the importance of the two-particle calculation to reproduce the low energy-loss near-edge structure (ELNES), the Na-L 2,3 edge of NaI and the Li-K edge of LiCl and LiFePO 4 . Furthermore, an unusually strong excitonic interaction at the O-K edge of perovskite oxides, SrTiO 3 and LaAlO 3 , is shown. The effect of the vdW interaction in the ELNES is also investigated, and we observe that the magnitude of the vdW effect is approximately 0.1eV in the case of the ELNES from a solid and liquid, whereas its effect is almost negligible in the case of the ELNES from the gaseous phase owing to the long inter-molecular distance. In addition to the "static" information, the influence of the "dynamic" behavior of atoms in materials to EELS is also investigated. We show that measurements of the infrared spectrum are possible by using a modern monochromator system. Furthermore, an estimation of the atomic vibration in core-loss ELNES is also presented. We show the acquisition of vibrational information using the ELNES of liquid methanol and acetic acid, solid Al 2 O 3 , and oxygen gas. Copyright © 2017 Elsevier B.V. All rights reserved.

  16. Proton translocation in cytochrome c oxidase: insights from proton exchange kinetics and vibrational spectroscopy.

    Science.gov (United States)

    Ishigami, Izumi; Hikita, Masahide; Egawa, Tsuyoshi; Yeh, Syun-Ru; Rousseau, Denis L

    2015-01-01

    Cytochrome c oxidase is the terminal enzyme in the electron transfer chain. It reduces oxygen to water and harnesses the released energy to translocate protons across the inner mitochondrial membrane. The mechanism by which the oxygen chemistry is coupled to proton translocation is not yet resolved owing to the difficulty of monitoring dynamic proton transfer events. Here we summarize several postulated mechanisms for proton translocation, which have been supported by a variety of vibrational spectroscopic studies. We recently proposed a proton translocation model involving proton accessibility to the regions near the propionate groups of the heme a and heme a3 redox centers of the enzyme based by hydrogen/deuterium (H/D) exchange Raman scattering studies (Egawa et al., PLoS ONE 2013). To advance our understanding of this model and to refine the proton accessibility to the hemes, the H/D exchange dependence of the heme propionate group vibrational modes on temperature and pH was measured. The H/D exchange detected at the propionate groups of heme a3 takes place within a few seconds under all conditions. In contrast, that detected at the heme a propionates occurs in the oxidized but not the reduced enzyme and the H/D exchange is pH-dependent with a pKa of ~8.0 (faster at high pH). Analysis of the thermodynamic parameters revealed that, as the pH is varied, entropy/enthalpy compensation held the free energy of activation in a narrow range. The redox dependence of the possible proton pathways to the heme groups is discussed. This article is part of a Special Issue entitled: Vibrational spectroscopies and bioenergetic systems. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. Vibrational two-dimensional correlation spectroscopy (2DCOS) study of proteins

    Science.gov (United States)

    Noda, Isao

    2017-12-01

    A tutorial is provided for the generalized two-dimensional correlation spectroscopy (2DCOS), which is applicable to the vibrational spectroscopic study of proteins and related systems. In 2DCOS, similarity or dissimilarity among variations of spectroscopic intensities, which are induced by applying an external perturbation to the sample, is examined by constructing correlation spectra defined by two independent spectral variable axes. By spreading congested or overlapped peaks along the second dimension, apparent spectral resolution is enhanced and interpretation of complex spectra becomes simplified. A set of simple rules for the intensities and signs of correlation peaks is used to extract insightful information. Simulated IR spectra for a model protein are used to demonstrate the specific utility of 2DCOS. Additional tools useful in the 2DCOS analysis of proteins, such as data segmentation assisted with moving-window analysis, 2D codistribution analysis, Pareto scaling, and null-space projection are also discussed.

  18. Exchanging conformations of a hydroformylation catalyst structurally characterized using two-dimensional vibrational spectroscopy.

    Science.gov (United States)

    Panman, Matthijs R; Vos, Jannie; Bocokić, Vladica; Bellini, Rosalba; de Bruin, Bas; Reek, Joost H N; Woutersen, Sander

    2013-12-16

    Catalytic transition-metal complexes often occur in several conformations that exchange rapidly (vibrational spectroscopy, a method that can be applied to any catalyst provided that the exchange between its conformers occurs on a time scale of a few picoseconds or slower. We find that, in one of the conformations, the OC-Rh-CO angle deviates significantly from the canonical value in a trigonal-bipyramidal structure. On the basis of complementary density functional calculations, we ascribe this effect to attractive van der Waals interaction between the CO and the xantphos ligand.

  19. Theoretical study of sum-frequency vibrational spectroscopy on limonene surface

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Ren-Hui, E-mail: zrh@iccas.ac.cn; Liu, Hao; Jing, Yuan-Yuan; Wang, Bo-Yang; Shi, Qiang [Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190 (China); Wei, Wen-Mei [Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei, Anhui 230032 (China)

    2014-03-14

    By combining molecule dynamics (MD) simulation and quantum chemistry computation, we calculate the surface sum-frequency vibrational spectroscopy (SFVS) of R-limonene molecules at the gas-liquid interface for SSP, PPP, and SPS polarization combinations. The distributions of the Euler angles are obtained using MD simulation, the ψ-distribution is between isotropic and Gaussian. Instead of the MD distributions, different analytical distributions such as the δ-function, Gaussian and isotropic distributions are applied to simulate surface SFVS. We find that different distributions significantly affect the absolute SFVS intensity and also influence on relative SFVS intensity, and the δ-function distribution should be used with caution when the orientation distribution is broad. Furthermore, the reason that the SPS signal is weak in reflected arrangement is discussed.

  20. Water Oxidation Mechanisms of Metal Oxide Catalysts by Vibrational Spectroscopy of Transient Intermediates

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Miao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Univ. of California, Berkeley, CA (United States); Frei, Heinz [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Biophysics and Integrated Bioimaging Division; Univ. of California, Berkeley, CA (United States)

    2017-02-22

    Water oxidation is an essential reaction of an artificial photosystem for solar fuel generation because it provides electrons needed to reduce carbon dioxide or protons to a fuel. Earth-abundant metal oxides are among the most attractive catalytic materials for this reaction because of their robustness and scalability, but their efficiency poses a challenge. Knowledge of catalytic surface intermediates gained by vibrational spectroscopy under reaction conditions plays a key role in uncovering kinetic bottlenecks and provides a basis for catalyst design improvements. Recent dynamic infrared and Raman studies reveal the molecular identity of transient surface intermediates of water oxidation on metal oxides. In conclusion, combined with ultrafast infrared observations of how charges are delivered to active sites of the metal oxide catalyst and drive the multielectron reaction, spectroscopic advances are poised to play a key role in accelerating progress toward improved catalysts for artificial photosynthesis.

  1. Water Oxidation Mechanisms of Metal Oxide Catalysts by Vibrational Spectroscopy of Transient Intermediates

    Science.gov (United States)

    Zhang, Miao; Frei, Heinz

    2017-05-01

    Water oxidation is an essential reaction of an artificial photosystem for solar fuel generation because it provides electrons needed to reduce carbon dioxide or protons to a fuel. Earth-abundant metal oxides are among the most attractive catalytic materials for this reaction because of their robustness and scalability, but their efficiency poses a challenge. Knowledge of catalytic surface intermediates gained by vibrational spectroscopy under reaction conditions plays a key role in uncovering kinetic bottlenecks and provides a basis for catalyst design improvements. Recent dynamic infrared and Raman studies reveal the molecular identity of transient surface intermediates of water oxidation on metal oxides. Combined with ultrafast infrared observations of how charges are delivered to active sites of the metal oxide catalyst and drive the multielectron reaction, spectroscopic advances are poised to play a key role in accelerating progress toward improved catalysts for artificial photosynthesis.

  2. Vibrational properties of epitaxial Bi4Te3 films as studied by Raman spectroscopy

    Directory of Open Access Journals (Sweden)

    Hao Xu

    2015-08-01

    Full Text Available Bi4Te3, as one of the phases of the binary Bi–Te system, shares many similarities with Bi2Te3, which is known as a topological insulator and thermoelectric material. We report the micro-Raman spectroscopy study of 50 nm Bi4Te3 films on Si substrates prepared by molecular beam epitaxy. Raman spectra of Bi4Te3 films completely resolve the six predicted Raman-active phonon modes for the first time. Structural features and Raman tensors of Bi4Te3 films are introduced. According to the wavenumbers and assignments of the six eigenpeaks in the Raman spectra of Bi4Te3 films, it is found that the Raman-active phonon oscillations in Bi4Te3 films exhibit the vibrational properties of those in both Bi and Bi2Te3 films.

  3. Sum Frequency Generation Vibrational Spectroscopy of Pyridine Hydrogenation on Platinum Nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Bratlie, Kaitlin M.; Komvopoulos, Kyriakos; Somorjai, Gabor A.

    2008-02-22

    Pyridine hydrogenation in the presence of a surface monolayer consisting of cubic Pt nanoparticles stabilized by tetradecyltrimethylammonium bromide (TTAB) was investigated by sum frequency generation (SFG) vibrational spectroscopy using total internal reflection (TIR) geometry. TIR-SFG spectra analysis revealed that a pyridinium cation (C{sub 5}H{sub 5}NH{sup +}) forms during pyridine hydrogenation on the Pt nanoparticle surface, and the NH group in the C{sub 5}H{sub 5}NH{sup +} cation becomes more hydrogen bound with the increase of the temperature. In addition, the surface coverage of the cation decreases with the increase of the temperature. An important contribution of this study is the in situ identification of reaction intermediates adsorbed on the Pt nanoparticle monolayer during pyridine hydrogenation.

  4. Photo-vibrational spectroscopy using quantum cascade laser and laser Doppler vibrometer

    Science.gov (United States)

    Liu, Huan; Hu, Qi; Xie, Jiecheng; Fu, Yu

    2017-06-01

    Photoacoustic/photothermal spectroscopy is an established technique for detection of chemicals and explosives. However, prior sample preparation is required and the analysis is conducted in a sealed space with a high-sensitivity sensor coupled with a lock-in amplifier, limiting the technique to applications in a controllable laboratory environment. Hence, this technique may not be suitable for defense and security applications where the detection of explosives or hazardous chemicals is required in an open environment at a safe standoff distance. In this study, chemicals in various forms were excited by an intensity-modulated quantum cascade laser (QCL), while a laser Doppler vibrometer (LDV) was applied to detect the vibration signal resulting from the photocoustic/photothermal effect. The photo-vibrational spectrum obtained by scanning the QCL's wavelength in MIR range, coincides well with the corresponding spectrum obtained using typical FTIR equipment. The experiment in short and long standoff distances demonstrated that the LDV is a capable sensor for chemical detection in an open environment.

  5. Observation of the low frequency vibrational modes of bacteriophage M13 in water by Raman spectroscopy

    Directory of Open Access Journals (Sweden)

    Tsen Shaw-Wei D

    2006-09-01

    Full Text Available Abstract Background Recently, a technique which departs radically from conventional approaches has been proposed. This novel technique utilizes biological objects such as viruses as nano-templates for the fabrication of nanostructure elements. For example, rod-shaped viruses such as the M13 phage and tobacco mosaic virus have been successfully used as biological templates for the synthesis of semiconductor and metallic nanowires. Results and discussion Low wave number (≤ 20 cm-1 acoustic vibrations of the M13 phage have been studied using Raman spectroscopy. The experimental results are compared with theoretical calculations based on an elastic continuum model and appropriate Raman selection rules derived from a bond polarizability model. The observed Raman mode has been shown to belong to one of the Raman-active axial torsion modes of the M13 phage protein coat. Conclusion It is expected that the detection and characterization of this low frequency vibrational mode can be used for applications in nanotechnology such as for monitoring the process of virus functionalization and self-assembly. For example, the differences in Raman spectra can be used to monitor the coating of virus with some other materials and nano-assembly process, such as attaching a carbon nanotube or quantum dots.

  6. Electronic and vibrational spectroscopy of intermediates in methane-to-methanol conversion by CoO+

    Science.gov (United States)

    Altinay, Gokhan; Kocak, Abdulkadir; Silva Daluz, Jennifer; Metz, Ricardo B.

    2011-08-01

    At room temperature, cobalt oxide cations directly convert methane to methanol with high selectivity but very low efficiency. Two potential intermediates of this reaction, the [HO-Co-CH3]+ insertion intermediate and [H2O-Co=CH2]+ aquo-carbene complex are produced in a laser ablation source and characterized by electronic and vibrational spectroscopy. Reaction of laser-ablated cobalt cations with different organic precursors seeded in a carrier gas produces the intermediates, which subsequently expand into vacuum and cool. Ions are extracted into a time-of-flight mass spectrometer and spectra are measured via photofragment spectroscopy. Photodissociation of [HO-Co-CH3]+ in the visible and via infrared multiple photon dissociation (IRMPD) makes only Co+ + CH3OH, while photodissociation of [H2O-Co=CH2]+ produces CoCH2+ + H2O. The electronic spectrum of [HO-Co-CH3]+ shows progressions in the excited state Co-C stretch (335 cm-1) and O-Co-C bend (90 cm-1); the IRMPD spectrum gives νOH = 3630 cm-1. The [HO-Co-CH3]+(Ar) complex has been synthesized and its vibrational spectrum measured in the O-H stretching region. The resulting spectrum is sharper than that obtained via IRMPD and gives νOH = 3642 cm-1. Also, an improved potential energy surface for the reaction of CoO+ with methane has been developed using single point energies calculated by the CBS-QB3 method for reactants, intermediates, transition states and products.

  7. Imaging spectroscopy of the missing REMPI bands of methyl radicals: Final touches on all vibrational frequencies of the 3p Rydberg states.

    Science.gov (United States)

    Pan, Huilin; Liu, Kopin

    2018-01-07

    (2 + 1) resonance-enhanced multiphoton ionization (REMPI) detection of methyl radicals, in particular that via the intermediate 3p Rydberg states, has shown to be a powerful method and thus enjoyed a wide range of applications. Methyl has six vibrational modes. Among them-including partially and fully deuterated isotopologs-four out of twenty vibrational frequencies in the intermediate 3p states have so far eluded direct spectroscopic determination. Here, by exploiting the imaging spectroscopy approach to a few judiciously selected chemical reactions, the four long-sought REMPI bands-CHD2(611), CH2D(311), CH2D(511), and CH2D(611)-are discovered, which complete the REMPI identification for probing any vibrational mode of excitation of methyl radical and its isotopologs. These results, in conjunction with those previously reported yet scattered in the literature, are summarized here for ready reference, which should provide all necessary information for further spectral assignments and future studies of chemical dynamics using this versatile REMPI scheme.

  8. Main Factors Affecting Blade Failure of Marine Propeller(2nd Report:Resonance between Vibrations of Propeller Shaft and Blade)

    OpenAIRE

    川添, 強; 松尾, 信太郎; 錦戸, 真吾

    1994-01-01

    The first report showed the difficulty to consider the small material defects and the low fluctuating stress by the hydrodynamic force as the main factors of the propeller blade failure. For the purpose of the elucidation of resonance between vibrations of the propeller shaft and the propeller blade, this paper presents the measurements and calculations of the flexural natural frequency of the full scale propeller blade in .air and in water, the vibratory stress due to the resonance and the l...

  9. Enhancement of Energy Harvesting Performance by a Coupled Bluff Splitter Body and PVEH Plate through Vortex Induced Vibration near Resonance

    Directory of Open Access Journals (Sweden)

    Wei Ken Chin

    2017-09-01

    Full Text Available Inspired by vortex induced vibration energy harvesting development as a new source of renewable energy, a T-shaped design vibration energy harvester is introduced with the aim of enhancing its performance through vortex induced vibration at near resonance conditions. The T-shaped structural model designed consists of a fixed boundary aluminum bluff splitter body coupled with a cantilever piezoelectric vibration energy harvesters (PVEH plate model which is a piezoelectric bimorph plate made of a brass plate sandwiched between 2 lead zirconate titanate (PZT plates. A 3-dimensional Fluid-Structure Interaction simulation analysis is carried out with Reynolds Stress Turbulence Model under wind speed of 7, 10, 12, 14, 16, 18, 19, 20, 22.5, and 25 m/s. The results showed that with 19 m/s wind speed, the model generates 75.758 Hz of vortex frequency near to the structural model’s natural frequency of 76.9 Hz. Resonance lock-in therefore occurred, generating a maximum displacement amplitude of 2.09 mm or a 49.76% increment relatively in vibrational amplitude. Under the effect of resonance at the PVEH plate’s fundamental natural frequency, it is able to generate the largest normalized power of 13.44 mW/cm3g2.

  10. Functional magnetic resonance imaging of the human spinal cord during vibration stimulation of different dermatomes.

    Science.gov (United States)

    Lawrence, Jane M; Stroman, Patrick W; Kollias, Spyros S

    2008-03-01

    We investigated noninvasively areas of the healthy human spinal cord that become active in response to vibration stimulation of different dermatomes using functional magnetic resonance imaging (fMRI). The objectives of this study were to: (1) examine the patterns of consistent activity in the spinal cord during vibration stimulation of the skin, and (2) investigate the rostrocaudal distribution of active pixels when stimulation was applied to different dermatomes. FMRI of the cervical and lumbar spinal cord of seven healthy human subjects was carried out during vibration stimulation of six different dermatomes. In separate experiments, vibratory stimulation (about 50 Hz) was applied to the right biceps, wrist, palm, patella, Achilles tendon and left palm. The segmental distribution of activity observed by fMRI corresponded well with known spinal cord neuroanatomy. The peak number of active pixels was observed at the expected level of the spinal cord with some activity in the adjacent segments. The rostrocaudal distribution of activity was observed to correspond to the dermatome being stimulated. Cross-sectional localization of activity was primarily in dorsal areas but also spread into ventral and intermediate areas of the gray matter and a distinct laterality ipsilateral to the stimulated limb was not observed. We demonstrated that fMRI can detect a dermatome-dependent pattern of spinal cord activity during vibratory stimulation and can be used as a passive stimulus for the noninvasive assessment of the functional integrity of the human spinal cord. Demonstration of cross-sectional selectivity of the activation awaits further methodological and experimental refinements.

  11. Functional magnetic resonance imaging of the human spinal cord during vibration stimulation of different dermatomes

    Energy Technology Data Exchange (ETDEWEB)

    Lawrence, Jane M. [University Hospital of Zurich, Institute of Neuroradiology, Zurich (Switzerland); University of Manitoba, Department of Physiology, Winnipeg, Manitoba (Canada); Stroman, Patrick W. [Queen' s University, Department of Diagnostic Radiology, Kingston, Ontario (Canada); Kollias, Spyros S. [University Hospital of Zurich, Institute of Neuroradiology, Zurich (Switzerland)

    2008-03-15

    We investigated noninvasively areas of the healthy human spinal cord that become active in response to vibration stimulation of different dermatomes using functional magnetic resonance imaging (fMRI). The objectives of this study were to: (1) examine the patterns of consistent activity in the spinal cord during vibration stimulation of the skin, and (2) investigate the rostrocaudal distribution of active pixels when stimulation was applied to different dermatomes. FMRI of the cervical and lumbar spinal cord of seven healthy human subjects was carried out during vibration stimulation of six different dermatomes. In separate experiments, vibratory stimulation (about 50 Hz) was applied to the right biceps, wrist, palm, patella, Achilles tendon and left palm. The segmental distribution of activity observed by fMRI corresponded well with known spinal cord neuroanatomy. The peak number of active pixels was observed at the expected level of the spinal cord with some activity in the adjacent segments. The rostrocaudal distribution of activity was observed to correspond to the dermatome being stimulated. Cross-sectional localization of activity was primarily in dorsal areas but also spread into ventral and intermediate areas of the gray matter and a distinct laterality ipsilateral to the stimulated limb was not observed. We demonstrated that fMRI can detect a dermatome-dependent pattern of spinal cord activity during vibratory stimulation and can be used as a passive stimulus for the noninvasive assessment of the functional integrity of the human spinal cord. Demonstration of cross-sectional selectivity of the activation awaits further methodological and experimental refinements. (orig.)

  12. High-sensitivity monitoring of micromechanical vibration using optical whispering gallery mode resonators

    Energy Technology Data Exchange (ETDEWEB)

    Schliesser, A; Anetsberger, G; Riviere, R; Arcizet, O; Kippenberg, T J [Max-Planck-Institut fuer Quantenoptik, Hans-Kopfermann-Strasse 1, 85748 Garching (Germany)], E-mail: tjk@mpq.mpg.de

    2008-09-15

    The inherent coupling of optical and mechanical modes in high finesse optical microresonators provides a natural, highly sensitive transduction mechanism for micromechanical vibration. Using homodyne and polarization spectroscopy techniques, we achieve shot-noise limited displacement sensitivities of 10{sup -19} m Hz{sup -1/2}. In an unprecedented manner, this enables the detection and study of a variety of mechanical modes, which are identified as radial breathing, flexural and torsional modes using three-dimensional finite element modeling. Furthermore, a broadband equivalent displacement noise is measured and found to agree well with models for thermorefractive noise in silica dielectric cavities. Implications for ground-state cooling, displacement sensing and Kerr squeezing are discussed.

  13. Vibrational spectroscopy and analysis of pseudo-tetrahedral complexes with metal imido bonds.

    Science.gov (United States)

    Mehn, Mark P; Brown, Steven D; Jenkins, David M; Peters, Jonas C; Que, Lawrence

    2006-09-04

    A number of assignments have been previously posited for the metal-nitrogen stretch (nu(M-NR)), the N-R stretch (nu(MN-R)), and possible ligand deformation modes associated with terminally bound imides. Here we examine mononuclear iron(III) and cobalt(III) imido complexes of the monoanionic tridentate ligand [PhBP3] ([PhBP3] = [PhB(CH2PPh2)3]-) to clarify the vibrational features for these trivalent metal imides. We report the structures of [PhBP3]FeNtBu and [PhBP3]CoNtBu. Pseudo-tetrahedral metal imides of these types exhibit short bond lengths (ca. 1.65 A) and nearly linear angles about the M-N-C linkages, indicative of multiple bond character. Furthermore, these compounds give rise to intense, low-energy visible absorptions. Both the position and the intensity of the optical bands in the [PhBP3]MNR complexes depend on whether the substituent is an alkyl or aryl group. Excitation into the low-energy bands of [PhBP3]FeNtBu gives rise to two Raman features at 1104 and 1233 cm(-1), both of which are sensitive to 15N and 2H labeling. The isotope labeling suggests the 1104 cm(-1) mode has the greatest Fe-N stretching character, while the 1233 cm(-1) mode is affected to a lesser extent by (15)N substitution. The spectra of the deuterium-labeled imides further support this assertion. The data demonstrate that the observed peaks are not simple diatomic stretching modes but are extensively coupled to the vibrations of the ancillary organic group. Therefore, describing these complexes as simple diatomic or even triatomic oscillators is an oversimplification. Analogous studies of the corresponding cobalt(III) complex lead to a similar set of isotopically sensitive resonances at 1103 and 1238 cm(-1), corroborating the assignments made in the iron imides. Very minimal changes in the vibrational frequencies are observed upon replacement of cobalt(III) for iron(III), suggesting similar force constants for the two compounds. This is consistent with the previously proposed

  14. Signal transmission by vibrational resonance in one-way coupled bistable systems.

    Science.gov (United States)

    Yao, Chenggui; Zhan, Meng

    2010-06-01

    Low-frequency signal transmission in one-way coupled bistable systems subject to a high-frequency force is studied. Two cases including the high-frequency force on all sites (case 1) and only on the first site (case 2) are considered. In these two cases, vibrational resonance induced by the high-frequency force can play an active role to effectively improve the signal transmission, and undamped signal transmission can be found in a broad parameter region. The combinative action of injected low-frequency signal, high-frequency driving, and coupling is of importance. Our findings suggest that high-frequency signal could be properly used in low-frequency signal transmission, and especially the implementation of high-frequency force simply on the first site for case 2 is meaningful for its simplicity and high efficiency.

  15. Enhancement of response of a bistable VCSEL to modulated orthogonal optical feedback by vibrational resonance.

    Science.gov (United States)

    Chizhevsky, V N

    2012-11-01

    It is experimentally demonstrated that the response of a bistable vertical-cavity surface-emitting laser at a selected polarization to the effect of the modulated optical feedback at the orthogonal polarization can be considerably enhanced by the additional periodic current modulation via vibrational resonance. It shows up as a nonmonotonic dependence of the response at the frequency of the modulated optical feedback as a function of the amplitude of the current modulation. In such conditions the laser response can be amplified more than 80 times for a weak optical feedback. At the optimal amplitude of the current modulation a complete synchronization of optical switchings between polarization states with modulated optical feedback is observed. The effect of asymmetry of a bistable quasi-potential is also experimentally demonstrated.

  16. Combining surface sensitive vibrational spectroscopy and fluorescence microscopy to study biological interfaces

    Science.gov (United States)

    Zhang, Chi; Jasensky, Joshua; Wu, Jing; Chen, Zhan

    2014-03-01

    A multimodal system combining surface sensitive sum frequency generation (SFG) vibrational spectroscopy and total-internal reflection fluorescence (TIRF) microscopy for surface and interface study was developed. Interfacial molecular structural information can be detected using SFG spectroscopy while interfacial fluorescence signal can be visualized using TIRF microscopy from the same sample. As a proof of concept experiment, SFG spectra of fluorescent polystyrene (PS) beads with different surface coverage were correlated with TIRF signal observed. Results showed that SFG signals from the ordered surfactant methyl groups were detected from the substrate surface, while signals from PS phenyl groups on the beads were not seen. Additionally, a lipid monolayer labeled using lipid-associated dye was deposited on a silica substrate and studied in different environments. The contact with water of this lipid monolayer caused SFG signal to disappear, indicating a possible lipid molecular disorder and the formation of lipid bilayers or liposomes in water. TIRF was able to visualize the presence of lipid molecules on the substrate, showing that the lipids were not removed from the substrate surface by water. The integration of the two surface sensitive techniques can simultaneously visualize interfacial molecular dynamics and characterize interfacial molecular structures in situ, which is important and is expected to find extensive applications in biological interface related research.

  17. Inductive-detection electron-spin resonance spectroscopy with 65 spins/ √{Hz } sensitivity

    Science.gov (United States)

    Probst, S.; Bienfait, A.; Campagne-Ibarcq, P.; Pla, J. J.; Albanese, B.; Da Silva Barbosa, J. F.; Schenkel, T.; Vion, D.; Esteve, D.; Mølmer, K.; Morton, J. J. L.; Heeres, R.; Bertet, P.

    2017-11-01

    We report electron spin resonance spectroscopy measurements performed at millikelvin temperatures in a custom-built spectrometer comprising a superconducting micro-resonator at 7 GHz and a Josephson parametric amplifier. Owing to the small ( ˜10-12λ3 ) magnetic resonator mode volume and to the low noise of the parametric amplifier, the spectrometer's single shot sensitivity reaches 260 ± 40 spins/echo translating into 65 ±10 spins/√{Hz } for repeated acquisition.

  18. Random Vibration Suppression of a Truss Core Sandwich Panel Using Independent Modal Resonant Shunt and Modal Criterion

    Directory of Open Access Journals (Sweden)

    Kongming Guo

    2017-05-01

    Full Text Available The aim of this paper is to suppress the random spatial vibration of the face sheet of a lightly damped truss core sandwich panel structure. Because broad-bandwidth vibration energy is concentrated in resonance peaks for lightly damped structures, an independent modal resonant shunt control method is utilized to add damping ratios to the chosen modes. In this method, each piezoelectric transducer is connected to a single resonant shunt which is tuned to control the vibration of a single mode. An H2 norm sensitivity-based modal criterion is proposed in order to determine which modes to control under a given bandwidth of excitation and input-output condition. Numerical simulation is implemented while control strategies with different controlled modes are compared. The result shows that the independent modal resonant shunt control method can suppress random vibration response of the face sheet by using only a few piezoelectric transducers, and the proposed modal criterion can be used to determine which modes to control.

  19. Shear-horizontal vibration modes of an oblate elliptical cylinder and energy trapping in contoured acoustic wave resonators.

    Science.gov (United States)

    He, Huijing; Yang, Jiashi; Kosinski, John A

    2012-08-01

    We study shear-horizontal free vibrations of an elastic cylinder with an oblate elliptical cross section and a traction-free surface. Exact vibration modes and frequencies are obtained. The results show the existence of thickness-shear and thickness-twist modes. The energy-trapping behavior of these modes is examined. Trapped modes are found wherein the vibration energy is largely confined to the central portion of the cross section and little vibration energy is found at the edges. It is also shown that face-shear modes are not allowed in such a cylinder. The results are useful for the understanding of the energy trapping phenomenon in contoured acoustic wave resonators.

  20. Breathers in Josephson junction ladders: Resonances and electromagnetic wave spectroscopy

    DEFF Research Database (Denmark)

    Miroshnichenko, A. E.; Flach, S.; Fistul, M.

    2001-01-01

    We present a theoretical study of the resonant interaction between dynamical localized states (discrete breathers) and linear electromagnetic excitations (EE's) in Josephson junction ladders. By making use of direct numerical simulations we find that such an interaction manifests itself by resonant...

  1. Ultrafast dynamics in iron tetracarbonyl olefin complexes investigated with two-dimensional vibrational spectroscopy.

    Science.gov (United States)

    Panman, Matthijs R; Newton, Arthur C; Vos, Jannie; van den Bosch, Bart; Bocokić, Vladica; Reek, Joost N H; Woutersen, Sander

    2013-01-28

    The dynamics of iron tetracarbonyl olefin complexes has been investigated using two-dimensional infrared (2D-IR) spectroscopy. Cross peaks between all CO-stretching bands show that the CO-stretch modes are coupled, and from the cross-peak anisotropies we can confirm previous assignments of the absorption bands. From the pump-probe delay dependence of the diagonal peaks in the 2D-IR spectrum we obtain a correlation time of ∼3 ps for the spectral fluctuations of the CO-stretch modes. We observe a multi-exponential pump-probe delay dependence of the cross-peak intensities, with rate constants ranging from 0.1 ps(-1) to 0.6 ps(-1). To determine whether this delay dependence originates from fluxionality of the complex or from intramolecular vibrational relaxation (IVR), we modulate the free-energy barrier of fluxional rearrangement by varying the pi-backbonding capacities of the olefin ligand in two iron tetracarbonyl olefin complexes: Fe(CO)(4)(cinnamic acid) and Fe(CO)(4)(dimethyl fumarate). Since the pi-backbonding strongly influences the rate of fluxionality, comparing the dynamics in the two complexes allows us to determine to what extent the observed dynamics is caused by fluxionality. We conclude that on the time scale of our experiments (up to 100 ps) the cross-peak dynamics in the iron complexes is determined by intramolecular vibrational energy relaxation. Hence, in contrast to previously investigated irontricarbonyl and ironpentacarbonyl complexes, iron tetracarbonyl olefin complexes exhibit no fluxionality on the picosecond time scale.

  2. Vibrational Surface Electron-Energy-Loss Spectroscopy Probes Confined Surface-Phonon Modes

    Directory of Open Access Journals (Sweden)

    Hugo Lourenço-Martins

    2017-12-01

    Full Text Available Recently, two reports [Krivanek et al. Nature (London 514, 209 (2014NATUAS0028-083610.1038/nature13870, Lagos et al. Nature (London 543, 529 (2017NATUAS0028-083610.1038/nature21699] have demonstrated the amazing possibility to probe vibrational excitations from nanoparticles with a spatial resolution much smaller than the corresponding free-space phonon wavelength using electron-energy-loss spectroscopy (EELS. While Lagos et al. evidenced a strong spatial and spectral modulation of the EELS signal over a nanoparticle, Krivanek et al. did not. Here, we show that discrepancies among different EELS experiments as well as their relation to optical near- and far-field optical experiments [Dai et al. Science 343, 1125 (2014SCIEAS0036-807510.1126/science.1246833] can be understood by introducing the concept of confined bright and dark surface phonon modes, whose density of states is probed by EELS. Such a concise formalism is the vibrational counterpart of the broadly used formalism for localized surface plasmons [Ouyang and Isaacson Philos. Mag. B 60, 481 (1989PMABDJ1364-281210.1080/13642818908205921, García de Abajo and Aizpurua Phys. Rev. B 56, 15873 (1997PRBMDO0163-182910.1103/PhysRevB.56.15873, García de Abajo and Kociak Phys. Rev. Lett. 100, 106804 (2008PRLTAO0031-900710.1103/PhysRevLett.100.106804, Boudarham and Kociak Phys. Rev. B 85, 245447 (2012PRBMDO1098-012110.1103/PhysRevB.85.245447]; it makes it straightforward to predict or interpret phenomena already known for localized surface plasmons such as environment-related energy shifts or the possibility of 3D mapping of the related surface charge densities [Collins et al. ACS Photonics 2, 1628 (2015APCHD52330-402210.1021/acsphotonics.5b00421].

  3. A study of the eigenvectors of the low-frequency vibrational modes in crystalline adenosine via high pressure Raman spectroscopy.

    Science.gov (United States)

    Lee, Scott A; Pinnick, David A; Anderson, A

    2014-12-01

    High-pressure Raman spectroscopy has been used to study the eigenvectors and eigenvalues of the vibrational modes of crystalline adenosine at 295 K by evaluating the logarithmic derivative of the vibrational frequency with respect to pressure: [Formula: see text]. Crystalline samples of molecular materials such as adenosine will have vibrational modes that are localized within a molecular unit ("internal" modes) as well as modes in which the molecular units vibrate against each other ("external" modes). The value of the logarithmic derivative is found to be a diagnostic probe of the nature of the eigenvector of the vibrational modes. Stretching modes which are predominantly internal to the molecule have low logarithmic derivatives while external modes have higher logarithmic derivatives. Particular interest is paid to the low-frequency (≤150 cm(-1)) modes. Based on the pressure dependence of its logarithmic derivative, a mode near 49 cm(-1) is identified as internal mode. The other modes below 400 cm(-1) have pressure dependences of their logarithmic derivatives consistent with being either (1) modes which are mainly external, meaning that the molecules of the unit cell vibrate against each other in translational or librational motions (or linear combinations thereof), or (2) torsional or bending modes involving a large number of atoms, mainly within a molecule. The modes above 400 cm(-1) all have pressure dependences of their logarithmic derivatives consistent with being mainly internal modes.

  4. A study of the eigenvectors of the vibrational modes in crystalline cytidine via high-pressure Raman spectroscopy.

    Science.gov (United States)

    Lee, Scott A; Pinnick, David A; Anderson, A

    2015-01-01

    Raman spectroscopy has been used to study the eigenvectors and eigenvalues of the vibrational modes of crystalline cytidine at 295 K and high pressures by evaluating the logarithmic derivative of the vibrational frequency ω with respect to pressure P: [Formula: see text]. Crystalline samples of molecular materials have strong intramolecular bonds and weak intermolecular bonds. This hierarchy of bonding strengths causes the vibrational optical modes localized within a molecular unit ("internal" modes) to be relatively high in frequency while the modes in which the molecular units vibrate against each other ("external" modes) have relatively low frequencies. The value of the logarithmic derivative is a useful diagnostic probe of the nature of the eigenvector of the vibrational modes because stretching modes (which are predominantly internal to the molecule) have low logarithmic derivatives while external modes have higher logarithmic derivatives. In crystalline cytidine, the modes at 85.8, 101.4, and 110.6 cm(-1) are external in which the molecules of the unit cell vibrate against each other in either translational or librational motions (or some linear combination thereof). All of the modes above 320 cm(-1) are predominantly internal stretching modes. The remaining modes below 320 cm(-1) include external modes and internal modes, mostly involving either torsional or bending motions of groups of atoms within a molecule.

  5. Vinylphosphine-borane: synthesis, gas phase infrared spectroscopy, and quantum chemical vibrational calculations.

    Science.gov (United States)

    Khater, Brahim; Guillemin, Jean-Claude; Benidar, Abdessamad; Bégué, Didier; Pouchan, Claude

    2008-12-14

    Both experimental and theoretical investigations are reported on the infrared spectrum of vinylphosphine-borane (CH(2)=CHPH(2) x BH(3)), a donor-acceptor complex. The gas phase infrared spectra (3500-600 cm(-1)) have been recorded at 0.5 cm(-1) resolution. This first primary alpha,beta-unsaturated phosphine-borane synthesized up to now is kinetically very unstable in the gas phase and decomposes rapidly into two fragments: the free vinylphosphine CH(2)=CHPH(2) and the monoborane BH(3) which dimerizes to form the more stable diborane B(2)H(6). Spectra of free CH(2)=CHPH(2) and B(2)H(6) compounds were also recorded to assign some vibration modes of the complex in very dense spectral regions. The analysis was completed by carrying out quantum mechanical calculations by density functional theory method at the B3LYP/6-31+G(**) level. Anharmonic frequencies and infrared intensities of the two predicted gauche and syn conformers of the vinylphosphine-borane complex were calculated in the 3500-100 cm(-1) region with the use of a variational approach, implemented in the P_ANHAR_V1.2 code. Because of the relatively weak interaction between the vinylphosphine and the monoborane, the vibrations of the complex can easily be subdivided into modes localized in the CH(2)=CHPH(2) and BH(3) moieties and into "intermolecular" modes. Localized modes are unambiguously correlated with the modes of the isolated monomers. Therefore, they are described in terms of the monomer vibrations, and the complexation shifts are defined as Delta nu = nu(complex) - nu(monomer) to make the effect of the complexation precise on each localized mode. In this objective, anharmonic frequencies and infrared intensities of the BH(3) monomer and the stable gauche and syn conformers of the free vinylphosphine were obtained at the same level of theory. In the gas phase, only the syn form of the complex was observed and assigned. All theoretically predicted frequencies and complexation shifts in magnitude and

  6. Bithiophene radical cation: Resonance Raman spectroscopy and molecular orbital calculations

    DEFF Research Database (Denmark)

    Grage, M.M.-L.; Keszthelyi, T.; Offersgaard, J.F.

    1998-01-01

    The resonance Raman spectrum of the photogenerated radical cation of bithiophene is reported. The bithiophene radical cation was produced via a photoinduced electron transfer reaction between excited bithiophene and the electron acceptor fumaronitrile in a room temperature acetonitrile solution a...

  7. Cellular solid-state Nuclear Magnetic Resonance spectroscopy

    NARCIS (Netherlands)

    Renault, M.A.M.; Tommassen-van Boxtel, H.A.M.; Bos, M.P.; Post, J.A.; Tommassen, J.P.M.; Baldus, M.

    2012-01-01

    Decrypting the structure, function, and molecular interactions of complex molecular machines in their cellular context and at atomic resolution is of prime importance for understanding fundamental physiological processes. Nuclear magnetic resonance is a wellestablished imaging method that can

  8. Study on Ti-6Al-4V Alloy Machining Applying the Non-Resonant Three-Dimensional Elliptical Vibration Cutting

    Directory of Open Access Journals (Sweden)

    Mingming Lu

    2017-10-01

    Full Text Available The poor machinability of Ti-6Al-4V alloy makes it hard to process by conventional processing methods even though it has been widely used in military and civilian enterprise fields. Non-resonant three-dimensional elliptical vibration cutting (3D-EVC is a novel cutting technique which is a significant development potential for difficult-to-cut materials. However, few studies have been conducted on processing the Ti-6Al-4V alloy using the non-resonant 3D-EVC technique, the effect of surface quality, roughness, topography and freeform surface has not been clearly researched yet. Therefore, the machinability of Ti-6Al-4V alloy using the non-resonant 3D-EVC apparatus is studied in this paper. Firstly, the principle of non-resonant 3D-EVC technique and the model of cutter motion are introduced. Then the tool path is synthesized. The comparison experiments are carried out with traditional continuous cutting (TCC, two-dimension elliptical vibration cutting (2D-EVC, and the non-resonant 3D-EVC method. The experimental results shown that the excellent surface and lower roughness (77.3 nm could be obtained using the non-resonant 3D-EVC method; the shape and dimension of elliptical cutting mark also relates to the cutting speed and vibration frequency, and the concave/convex spherical surface topography are achieved by non-resonant 3D-EVC in the Ti-6Al-4V alloy. This proved that the non-resonant 3D-EVC technique has the better machinability compared with the TCC and 2D-EVC methods.

  9. Ultrafast vibrational energy transfer at the water/air interface revealed by two-dimensional surface vibrational spectroscopy

    NARCIS (Netherlands)

    Zhang, Z.; Piatkowski, L.; Bakker, H.J.; Bonn, M.

    2011-01-01

    Water is very different from liquids of similar molecular weight, and one of its unique properties is the very efficient transfer of vibrational energy between molecules, which arises as a result of strong dipole-dipole interactions between the O-H oscillators. Although we have a sound understanding

  10. Vibration-rotation alchemy in acetylene (12C2H2), ? at low vibrational excitation: from high resolution spectroscopy to fast intramolecular dynamics

    Science.gov (United States)

    Perry, David S.; Miller, Anthony; Amyay, Badr; Fayt, André; Herman, Michel

    2010-04-01

    The link between energy-resolved spectra and time-resolved dynamics is explored quantitatively for acetylene (12C2H2), ? with up to 8600 cm-1 of vibrational energy. This comparison is based on the extensive and reliable knowledge of the vibration-rotation energy levels and on the model Hamiltonian used to fit them to high precision [B. Amyay, S. Robert, M. Herman, A. Fayt, B. Raghavendra, A. Moudens, J. Thiévin, B. Rowe, and R. Georges, J. Chem. Phys. 131, 114301 (2009)]. Simulated intensity borrowing features in high resolution absorption spectra and predicted survival probabilities in intramolecular vibrational redistribution (IVR) are first investigated for the v 4 + v 5 and v 3 bright states, for J = 2, 30 and 100. The dependence of the results on the rotational quantum number and on the choice of vibrational bright state reflects the interplay of three kinds of off-diagonal resonances: anharmonic, rotational l-type, and Coriolis. The dynamical quantities used to characterize the calculated time-dependent dynamics are the dilution factor φ d, the IVR lifetime τ IVR , and the recurrence time τ rec. For the two bright states v 3 + 2v 4 and 7v 4, the collisionless dynamics for thermally averaged rotational distributions at T = 27, 270 and 500 K were calculated from the available spectroscopic data. For the 7v 4 bright state, an apparent irreversible decay of is found. In all cases, the model Hamiltonian allows a detailed calculation of the energy flow among all of the coupled zeroth-order vibration-rotation states.

  11. Medulloblastoma: correlation among findings of conventional magnetic resonance imaging, diffusion-weighted imaging and proton magnetic resonance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Fonte, Mariana Vieira de Melo da; Otaduy, Maria Concepcion Garcia; Lucato, Leandro Tavares; Reed, Umbertina Conti; Leite, Claudia da Costa [Universidade de Sao Paulo (USP), Sao Paulo, SP (Brazil). Hospital das Clinicas. Inst. de Radiologia]. E-mail: mvmfonte@uol.com.br; Costa, Maria Olivia Rodrigues; Amaral, Raquel Portugal Guimaraes [Universidade de Sao Paulo (USP), Sao Paulo, SP (Brazil). Faculdade de Medicina. Dept. de Radiologia; Reed, Umbertina Conti [Universidade de Sao Paulo (USP), Sao Paulo, SP (Brazil). Faculdade de Medicina. Dept. de Neurologia; Rosemberg, Sergio [Universidade de Sao Paulo (USP), Sao Paulo, SP (Brazil). Hospital das Clinicas. Dept. de Patologia

    2008-11-15

    To correlate imaging findings of medulloblastomas at conventional magnetic resonance imaging, diffusion-weighted imaging and proton magnetic resonance spectroscopy, comparing them with data in the literature. Preoperative magnetic resonance imaging studies of nine pediatric patients with histologically confirmed medulloblastomas (eight desmoplastic medulloblastoma, and one giant cell medulloblastoma) were retrospectively reviewed, considering demographics as well as tumors characteristics such as localization, morphology, signal intensity, contrast-enhancement, dissemination, and diffusion-weighted imaging and spectroscopy findings. In most of cases the tumors were centered in the cerebellar vermis (77.8%), predominantly solid (88.9%), hypointense on T 1-weighted images and intermediate/hyperintense on T 2-FLAIR-weighted images, with heterogeneous enhancement (100%), tumor dissemination/extension (77.8%) and limited water molecule mobility (100%). Proton spectroscopy acquired with STEAM technique (n = 6) demonstrated decreased Na a / Cr ratio (83.3%) and increased Co/Cr (100%) and ml/Cr (66.7%) ratios; and with PRESS technique (n = 7) demonstrated lactate peak (57.1%). Macroscopic magnetic resonance imaging findings in association with biochemical features of medulloblastomas have been useful in the differentiation among the most frequent posterior fossa tumors. (author)

  12. Stain-free Histopathology of Basal Cell Carcinoma by Dual Vibration Resonance Frequency CARS Microscopy.

    Science.gov (United States)

    Kiss, Norbert; Krolopp, Ádám; Lőrincz, Kende; Bánvölgyi, András; Szipőcs, Róbert; Wikonkál, Norbert

    2017-11-04

    Basal cell carcinoma (BCC) is the most common malignancy in Caucasians. Nonlinear microscopy has been previously utilized for the imaging of BCC, but the captured images do not correlate with H&E staining. Recently, Freudiger et al. introduced a novel method to visualize tissue morphology analogous to H&E staining, using coherent anti-Stokes Raman scattering (CARS) technique. In our present work, we introduce a novel algorithm to post-process images obtained from dual vibration resonance frequency (DVRF) CARS measurements to acquire high-quality pseudo H&E images of BCC samples. We adapted our CARS setup to utilize the distinct vibrational properties of CH 3 (mainly in proteins) and CH 2 bonds (primarily in lipids). In a narrowband setup, the central wavelength of the pump laser is set to 791 nm and 796 nm to obtain optimal excitation. Due to the partial overlap of the excitation spectra and the 5-10 nm FWHM spectral bandwidth of our lasers, we set the wavelengths to 790 nm (proteins) and 800 nm (lipids). Nonresonant background from water molecules also reduces the chemical selectivity which can be significantly improved if we subtract the DVRF images from each other. As a result, we acquired two images: one for "lipids" and one for" proteins" when we properly set a multiplication factor to minimize the non-specific background. By merging these images, we obtained high contrast H&E "stained" images of BBC's. Nonlinear microscope systems upgraded for real time DVRF CARS measurements, providing pseudo H&E images can be suitable for in vivo assessment of BCC in the future.

  13. Twenty-Eight Orders of Parametric Resonance in a Microelectromechanical Device for Multi-band Vibration Energy Harvesting

    Science.gov (United States)

    Jia, Yu; Du, Sijun; Seshia, Ashwin A.

    2016-01-01

    This paper contends to be the first to report the experimental observation of up to 28 orders of parametric resonance, which has thus far only been envisioned in the theoretical realm. While theory has long predicted the onset of n orders of parametric resonance, previously reported experimental observations have been limited up to about the first 5 orders. This is due to the rapid narrowing nature of the frequency bandwidth of the higher instability intervals, making practical accessibility increasingly more difficult. Here, the authors have experimentally confirmed up to 28 orders of parametric resonance in a micromachined membrane resonator when electrically undamped. While the implication of this finding spans across the vibration dynamics and transducer application spectrum, the particular significance of this work is to broaden the accumulative operational frequency bandwidth of vibration energy harvesting for enabling self-powered microsystems. Up to 5 orders were recorded when driven at 1.0 g of acceleration across a matched load of 70 kΩ. With a natural frequency of 980 Hz, the fundamental mode direct resonance had a −3 dB bandwidth of 55 Hz, in contrast to the 314 Hz for the first order parametric resonance; furthermore, the half power bands of all 5 orders accumulated to 478 Hz. PMID:27445205

  14. Terahertz Spectroscopy and Global Analysis of the Bending Vibrations of Acetylene 12C2D2

    Science.gov (United States)

    Yu, Shanshan; Drouin, Brian J.; Pearson, John C.; Pickett, Herbert M.; Lattanzi, Valerio; Walters, Adam

    2009-06-01

    Two hundred and fifty-one 12C2D2 transitions have been measured in the 0.2-1.6 THz region of its ν5-ν4 difference band and 202 of them were observed for the first time. The accuracy of these measurements is estimated to be ranging from 50 kHz to 100 kHz. The 12C2D2 molecules were generated under room temperature by passing 120-150 mTorr D2O vapor through calcium carbide (CaC2) powder. A multistate analysis was carried out for the bending vibrational modes ν4 and ν5 of 12C2D2, which includes the lines observed in this work and prior microwave, far-infrared and infrared data on the pure bending levels. Significantly improved molecular parameters were obtained for 12C2D2 by adding the new measurements to the old data set, which had only 10 lines with microwave measurement precision. New frequency and intensity predictions have been made based on the obtained molecular parameters. The more precise measurements and new predictions reported here will support the analyses of astronomical observations by the future high-resolution spectroscopy telescopes such as Herschel, SOFIA, and ALMA, which will work in the terahertz spectral region.

  15. Localised vibrational mode spectroscopy studies of self-interstitial clusters in neutron irradiated silicon

    Energy Technology Data Exchange (ETDEWEB)

    Londos, C. A.; Antonaras, G. [University of Athens, Solid State Physics Section, Panepistimiopolis Zografos, Athens 157 84 (Greece); Chroneos, A. [Materials Engineering, The Open University, Milton Keynes MK7 6AA (United Kingdom); Department of Materials, Imperial College, London SW7 2AZ (United Kingdom)

    2013-07-28

    The evolution of self-interstitial clusters in silicon (Si), produced by fast neutron irradiation of silicon crystals followed by anneals up to 750 °C, is investigated using localised vibrational mode spectroscopy. A band at 582 cm{sup −1} appears after irradiation and is stable up to 550 °C was attributed to small self-interstitial clusters (I{sub n}, n ≤ 4), with the most probable candidate the I{sub 4} structure. Two bands at 713 and 758 cm{sup −1} arising in the spectra upon annealing of the 582 cm{sup −1} band and surviving up to ∼750 °C were correlated with larger interstitial clusters (I{sub n}, 5 ≤ n ≤ 8), with the most probable candidate the I{sub 8} structure or/and with chainlike defects which are precursors of the (311) extended defects. The results illustrate the presence of different interstitial clusters I{sub n}, at the various temperature intervals of the material, in the course of an isochronal anneal sequence. As the annealing temperature increases, they evolve from first-order structures with a small number of self-interstitials (I{sub n}, n ≤ 4) for the temperatures 50 < T < 550 °C, to second order structures (I{sub n}, 5 ≤ n ≤ 8) with a larger number of interstitials, for the temperatures 550 < T < 750 °C.

  16. The chemistry of ethylene and hydrogen on Pt(111) monitored with surface vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Cremer, P.; Shen, Y.R.; Somorjai, G.A. [Univ. of California, Berkeley, CA (United States)

    1995-12-01

    Both the hydrogenation and dehydrogenation of ethylene have been studied using infrared-visible sum frequency generation (SFG), a surface vibrational spectroscopy, on the Pt(111) single crystal surface in the v(CH) range. It was found that the dehydrogenation of ethylene to ethylidyne proceeds through an ethylidene (or ethyl) intermediate. The same intermediate was also found to be present in the conversion of both surface vinyl groups and acetylene to ethylidyne. The hydrogenation of ethylene to ethane was examined in situ using SFG over 10 orders of magnitude in pressure. It was found that di-sigma bonded ethylene was readily hydrogenated in UHV at low temperature. Further, di-sigma bonded ethylene was the only species beside ethylidyne found to be present on the Pt(111) surface under conditions of a few Torr of both ethylene and hydrogen at 300K. The surface concentration of di-sigma bonded ethylene on Pt(111) was about 5% of a monolayer under the high pressure conditions.

  17. Crystal growth, crystal structure, vibrational spectroscopy, linear and nonlinear optical properties of guanidinium phosphates

    Science.gov (United States)

    Němec, Ivan; Matulková, Irena; Held, Peter; Kroupa, Jan; Němec, Petr; Li, Dongxu; Bohatý, Ladislav; Becker, Petra

    2017-07-01

    Of the three guanidinium phosphates GuH2PO4 (space group P21/c), Gu2HPO4·H2O (space group P 4 bar 21 c) and Gu3PO4· 3/2 H2O (space group Cc) crystal structures and a vibrational spectroscopy study are presented. Large single crystals of GuH2PO4 and Gu2HPO4·H2O are grown. Refractive indices and their dispersion in the wavelength range 365 nm - 1083 nm are determined and used for the analysis of phase matching conditions for collinear SHG in the case of the non-centrosymmetric crystals of Gu2HPO4·H2O. The crystals are not phase-matchable within their transmission range. Both independent components of the SHG tensor of Gu2HPO4·H2O, determined by the Maker fringe method, are given, with d14 = 0.23 pm/V and d36 = 0.22 pm/V. In addition, the thermal stability and the anisotropy of thermal expansion of GuH2PO4 and Gu2HPO4·H2O is reported.

  18. An experimental and theoretical study of the synthesis and vibrational spectroscopy of triacetone triperoxide (TATP)

    Science.gov (United States)

    Pacheco-Londono, Leonardo C.; Pena, Alvaro J.; Primera-Pedrozo, Oliva M.; Hernandez-Rivera, Samuel P.; Mina, Nairmen; Garcia, Rafael; Chamberlain, R. Thomas; Lareau, Richard T.

    2004-09-01

    Non nitrogen containing, organic peroxides explosives Triacetone triperoxide and diacetone diperoxide have been prepared in the laboratory in order to study various aspects of their synthesis and their experimental and theoretical spectroscopic characteristics. By using different proportions of acetone/hydrogen peroxide (Ac/H2O2), sulfuric, hydrochloric and methanosulfuric acids as catalyzers, it was possible to obtain both compounds in a rapid and simple form. Raman, IR spectroscopy, and GC-MS were used in order to determine the precursors, intermediates and final analytes. Experiments and theoretical studies using density functional theory (DFT) have been used in the elucidation step of the mechanism of the synthesis of the so called "transparent" explosives. The B3LYP functional with the 6-31G** basis set was used to carry out the electronic structure calculation of the intermediates and internal rotations and vibrations of TATP. Raman spectra of solid TATP and FTIR spectra of gas TATP, were recorded in order to assign the experimental spectra. Although full agreement with experiment was not obtained, spectral features of the main TATP bands were assigned.

  19. Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation

    Science.gov (United States)

    Carr, J. K.; Buchanan, L. E.; Schmidt, J. R.; Zanni, M. T.; Skinner, J. L.

    2013-01-01

    Urea/water is an archetypical “biological” mixture, and is especially well known for its relevance to protein thermodynamics, as urea acts as a protein denaturant at high concentration. This behavior has given rise to an extended debate concerning urea’s influence on water structure. Based on a variety of methods and of definitions of water structure, urea has been variously described as a structure-breaker, a structure-maker, or as remarkably neutral towards water. Because of its sensitivity to microscopic structure and dynamics, vibrational spectroscopy can help resolve these debates. We report experimental and theoretical spectroscopic results for the OD stretch of HOD/H2O/urea mixtures (linear IR, 2DIR, and pump-probe anisotropy decay) and for the CO stretch of urea-D4/D2O mixtures (linear IR only). Theoretical results are obtained using existing approaches for water, and a modification of a frequency map developed for acetamide. All absorption spectra are remarkably insensitive to urea concentration, consistent with the idea that urea only very weakly perturbs water structure. Both this work and experiments by Rezus and Bakker, however, show that water’s rotational dynamics are slowed down by urea. Analysis of the simulations casts doubt on the suggestion that urea immobilizes particular doubly hydrogen bonded water molecules. PMID:23841646

  20. Influence of surface micro-beams with large deflection on the resonance frequency of a quartz crystal resonator in thickness-shear mode vibrations

    Directory of Open Access Journals (Sweden)

    Chi Luo

    2017-03-01

    Full Text Available We study the dynamic behavior of a quartz crystal resonator (QCR in thickness-shear vibrations with the upper surface covered by an array of micro-beams (MBs under large deflection. Through taking into account the continuous conditions of shear force and bending moment at the interface of MBs/resonator, dependences of frequency shift of the compound QCR system versus material parameter and geometrical parameter are illustrated in detail for nonlinear and linear vibrations. It is found that the frequency shift produces a little right (left translation for increasing elastic modulus (length/radius ratio of MBs. Moreover, the frequency right (left translation distance caused by nonlinear deformation becomes more serious in the second-order mode than in the first-order one.

  1. Coplanar photonic bandgap resonators for low temperature electron and nuclear magnetic resonance spectroscopy

    Science.gov (United States)

    Sigillito, A. J.; Tyryshkin, A. M.; Lyon, S. A.

    In recent years, superconducting coplanar waveguide (CPW) resonators have become a useful tool for low temperature pulsed electron spin resonance (ESR), even at dilution refrigerator temperatures. Their small mode volumes make CPW resonators particularly well suited to measuring small numbers of spins near the resonator surface, since in this region the spin sensitivity is very high. While these resonators have proven useful for ESR at single microwave frequencies, it is difficult to also manipulate nuclear spins in electron-nuclear-double resonance (ENDOR) experiments, since manipulation of nuclear spins requires radio frequency (RF) magnetic fields. Ideally one would simply generate these fields by passing RF currents through the CPW, but because conventional CPW resonators are capacitively coupled, they will not transmit low-frequency RF currents. In this talk, we discuss the use of one dimensional photonic bandgap (PBG) resonators to overcome this challenge. PBG resonators are a promising alternative to conventional CPW resonators since they offer high quality factors at microwave frequencies, while simultaneously allowing transmission of nonresonant RF currents below the photonic bandgap. Here, we will discuss PBG resonator designs and present data showing their use for low temperature ESR of donors in 28Si. Initial ENDOR results will also be presented.

  2. Fourier transform two-dimensional electronic-vibrational spectroscopy using an octave-spanning mid-IR probe.

    Science.gov (United States)

    Gaynor, James D; Courtney, Trevor L; Balasubramanian, Madhumitha; Khalil, Munira

    2016-06-15

    The development of coherent Fourier transform two-dimensional electronic-vibrational (2D EV) spectroscopy with acousto-optic pulse-shaper-generated near-UV pump pulses and an octave-spanning broadband mid-IR probe pulse is detailed. A 2D EV spectrum of a silicon wafer demonstrates the full experimental capability of this experiment, and a 2D EV spectrum of dissolved hexacyanoferrate establishes the viability of our 2D EV experiment for studying condensed phase molecular ensembles.

  3. Study of calcification formation and disease diagnostics utilising advanced vibrational spectroscopy

    Science.gov (United States)

    Kerssens, Marleen Maartje

    The accurate and safe diagnosis of breast cancer is a significant societal issue, with annual disease incidence of 48,000 women and around 370 men in the UK. Early diagnosis of the disease allows more conservative treatments and better patient outcomes. Microcalcifications in breast tissue are an important indicator for breast cancers, and often the only sign of their presence. Several studies have suggested that the type of calcification formed may act as a marker for malignancy and its presence may be of biological significance. In this work, breast calcifications are studied with FTIR, synchrotron FTIR, ATR FTIR, and Raman mapping to explore their disease specific composition. From a comparison between vibrational spectroscopy and routine staining procedures it becomes clear that calcium builds up prior to calcification formation. Raman and FTIR indicate the same size for calcifications and are in agreement with routine staining techniques. From the synchrotron FTIR measurements it can be proven that amide is present in the centre of the calcifications and the intensity of the bands depends on the pathology. Special attention is paid to the type of carbonate substitution in the calcifications relating to different pathology grades. In contrast to mammography, Raman spectroscopy has the capability to distinguish calcifications based on their chemical composition. The ultimate goal is to turn the acquired knowledge from the mapping studies into a clinical tool based on deep Raman spectroscopy. Deep Raman techniques have a considerable potential to reduce large numbers of normal biopsies, reduce the time delay between screening and diagnosis and therefore diminish patient anxiety. In order to achieve this, a deep Raman system is designed and after evaluation of its performance tested on buried calcification standards in porcine soft tissue and human mammary tissue. It is shown that, when the calcification is probed through tissue, the strong 960 cm-1 phosphate band

  4. Photothermal Infrared Spectroscopy of Airborne Samples with Mechanical String Resonators

    DEFF Research Database (Denmark)

    Yamada, Shoko; Schmid, Silvan; Larsen, Tom

    2013-01-01

    the mid-infrared range. As a proof-of-concept, we sample and analyze polyvinylpyrrolidone (PVP) and the IR spectrum measured by photothermal spectroscopy matches the reference IR spectrum measured by an FTIR spectrometer. We further identify the organic surface coating of airborne TiO2 nanoparticles...

  5. Quantification of liver fat using magnetic resonance spectroscopy

    DEFF Research Database (Denmark)

    Thomsen, C; Becker, Povl Ulrik; Winkler, K

    1994-01-01

    Localized proton MR spectroscopy using stimulated echoes was used to quantify the liver fat concentration in patients with various degrees of fatty liver due to alcohol abuse. Ten patients underwent a liver biopsy followed by chemical triglyceride estimation of the fatty content. A statistically ...

  6. Electron beam imaging and spectroscopy of plasmonic nanoantenna resonances

    NARCIS (Netherlands)

    Vesseur, P.C.

    2011-01-01

    Nanoantennas are metal structures that provide strong optical coupling between a nanoscale volume and the far field. This coupling is mediated by surface plasmons, oscillations of the free electrons in the metal. Increasing the control over the resonant plasmonic field distribution opens up a wide

  7. Role of proton magnetic resonance spectroscopy in diagnosis of ...

    African Journals Online (AJOL)

    Background: Pilocytic astrocytomas are the second overall most common pediatric brain tumor. Magnetic resonance (MR) imaging is widely used in the diagnosis and follow up of pediatric patients with pilocytic astrocytomas because of its ability to provide anatomical detail. However conventional MR imaging does not ...

  8. Fast Resonance Raman Spectroscopy of a Free Radical

    DEFF Research Database (Denmark)

    Wilbrandt, Robert Walter; Pagsberg, Palle Bjørn; Hansen, K. B.

    1975-01-01

    The resonance Raman spectrum of a 10−3 molar solution of the stable diphenyl-pikryl-hydrazyl radical in benzene was obtained using a single laser pulse of 10 mJ energy and 600 ns duration from a flashlamp pumped tunable dye laser. Spectra were recorded using an image intensifier coupled to a TV...... camera and a video disk....

  9. Surface Plasmon Resonance: An Introduction to a Surface Spectroscopy Technique

    Science.gov (United States)

    Tang, Yijun; Zeng, Xiangqun; Liang, Jennifer

    2010-01-01

    Surface plasmon resonance (SPR) has become an important optical biosensing technology in the areas of biochemistry, biology, and medical sciences because of its real-time, label-free, and noninvasive nature. The high cost of commercial devices and consumables has prevented SPR from being introduced in the undergraduate laboratory. Here, we present…

  10. Cross-Polarized Surface-Enhanced Infrared Spectroscopy by Fano-Resonant Asymmetric Metamaterials.

    Science.gov (United States)

    Ishikawa, Atsushi; Hara, Shuhei; Tanaka, Takuo; Hayashi, Yasuhiko; Tsuruta, Kenji

    2017-06-09

    Plasmonic metamaterials have overcome fundamental limitations in conventional optics by their capability to engineer material resonances and dispersions at will, holding great promise for sensing applications. Recent demonstrations of metamaterial sensors, however, have mainly relied on their resonant nature for strong optical interactions with molecules, but few examples fully exploit their functionality to manipulate the polarization of light. Here, we present cross-polarized surface-enhanced infrared absorption (SEIRA) by the Fano-resonant asymmetric metamaterial allowing for strong background suppression as well as significant field enhancement. The metamaterial is designed to exhibit the controlled Fano resonance with the cross-polarization conversion property at 1730 cm-1, which spectrally overlaps with the C=O vibrational mode. In the cross-polarized SEIRA measurement, the C=O mode of poly(methyl methacrylate) molecules is clearly observed as a distinct dip within a Fano-resonant transmission peak of the metamaterial. The vibrational signal contrast is then improved based on the cross-polarized detection scheme where only the light interacting with the metamaterial-molecular coupled system is detected by totally eliminating the unwanted background light. Our metamaterial approach achieves the zeptomole sensitivity with a large signal-to-noise ratio in the far-field measurement, paving the way toward the realization of ultrasensitive IR inspection technologies.

  11. Design of serial linkage-type vibration energy harvester with three resonant frequencies

    Science.gov (United States)

    Kim, Hyun Soo; Kim, Jun Woo; Park, Shi-Baek; Choi, Yong Je

    2017-11-01

    This paper presents a new design method of a planar 3 degrees-of-freedom(DOF) serial linkage-type vibration energy harvester with a single proof mass. The harvester is designed to generate electrical power at equally spaced three target resonant frequencies which can be chosen arbitrarily. For given target frequencies and a proof mass, the design method involves (1) the determination of the stiffness matrix, (2) the synthesis of the stiffness by means of a parallel connection of three line springs and (3) its conversion into a 3DOF device connected serially by torsional springs. The torsional springs are realized by the flexible hinge joints and the polyvinylidene fluoride(PVDF) films are attached on the joints. Upon determination of the desired stiffness matrix, the SQP algorithm is utilized to find the optimum locations and spring constants of the serial hinge joints for the minimum difference among three electrical power peaks. The FEM analysis and experiments are conducted to verify the proposed design method. Three measured resonant power peaks occur at 24.7, 30.4 and 33.6 Hz comparing to the target frequencies of 25, 30 and 35 Hz. The normalized maximum power of 14.5 {{uW}}/{({{{ms}}}-2)}2 is generated at 24.7 Hz. The experimental results also demonstrate that the harvester can generate at least 18.6% of the peak power throughout the frequency range from 23.1 to 36.5 Hz, which ensures consistently acquirable power within the operating frequency range by virtue of the coupled effect of a serial linkage-type structure.

  12. Ultraviolet resonance Raman spectroscopy for the detection of cocaine in oral fluid

    Science.gov (United States)

    D'Elia, Valentina; Montalvo, Gemma; Ruiz, Carmen García; Ermolenkov, Vladimir V.; Ahmed, Yasmine; Lednev, Igor K.

    2018-01-01

    Detecting and quantifying cocaine in oral fluid is of significant importance for practical forensics. Up to date, mainly destructive methods or biochemical tests have been used, while spectroscopic methods were only applied to pretreated samples. In this work, the possibility of using resonance Raman spectroscopy to detect cocaine in oral fluid without pretreating samples was tested. It was found that ultraviolet resonance Raman spectroscopy with 239-nm excitation allows for the detection of cocaine in oral fluid at 10 μg/mL level. Further method development will be needed for reaching the practically useful levels of cocaine detection.

  13. Magnetic resonance spectroscopy of normal appearing white matter in early relapsing-remitting multiple sclerosis: correlations between disability and spectroscopy

    Directory of Open Access Journals (Sweden)

    Foronda Jesus

    2004-06-01

    Full Text Available Abstract Background What currently appears to be irreversible axonal loss in normal appearing white matter, measured by proton magnetic resonance spectroscopy is of great interest in the study of Multiple Sclerosis. Our aim is to determine the axonal damage in normal appearing white matter measured by magnetic resonance spectroscopy and to correlate this with the functional disability measured by Multiple Sclerosis Functional Composite scale, Neurological Rating Scale, Ambulation Index scale, and Expanded Disability Scale Score. Methods Thirty one patients (9 male and 22 female with relapsing remitting Multiple Sclerosis and a Kurtzke Expanded Disability Scale Score of 0–5.5 were recruited from four hospitals in Andalusia, Spain and included in the study. Magnetic resonance spectroscopy scans and neurological disability assessments were performed the same day. Results A statistically significant correlation was found (r = -0.38 p Conclusions There is correlation between disability (measured by Expanded Disability Scale Score and the NAA/Cr ratio in normal appearing white matter. The lack of correlation between the NAA/Cr ratio and the Multiple Sclerosis Functional Composite score indicates that the Multiple Sclerosis Functional Composite is not able to measure irreversible disability and would be more useful as a marker in stages where axonal damage is not a predominant factor.

  14. Decay-assisted collinear resonance ionization spectroscopy: Application to neutron-deficient francium

    OpenAIRE

    K. M. Lynch; Billowes, J.; M. L. Bissell; Budinčević, I.; T. E. Cocolios; R. P. De Groote; de Schepper, S.; V. N. Fedosseev; K. T. Flanagan; Franchoo, S.; R. F. Garcia Ruiz; Heylen, H.; B. A. Marsh; Neyens, G.; T. J. Procter

    2014-01-01

    This paper reports on the hyperfine-structure and radioactive-decay studies of the neutron-deficient francium isotopes $^{202-206}$Fr performed with the Collinear Resonance Ionization Spectroscopy (CRIS) experiment at the ISOLDE facility, CERN. The high resolution innate to collinear laser spectroscopy is combined with the high efficiency of ion detection to provide a highly-sensitive technique to probe the hyperfine structure of exotic isotopes. The technique of decay-assisted laser spectros...

  15. Numerical analysis of non-linear vibrations of a fractionally damped cylindrical shell under the conditions of combinational internal resonance

    Directory of Open Access Journals (Sweden)

    Rossikhin Yury A.

    2018-01-01

    Full Text Available Non-linear damped vibrations of a cylindrical shell embedded into a fractional derivative medium are investigated for the case of the combinational internal resonance, resulting in modal interaction, using two different numerical methods with further comparison of the results obtained. The damping properties of the surrounding medium are described by the fractional derivative Kelvin-Voigt model utilizing the Riemann-Liouville fractional derivatives. Within the first method, the generalized displacements of a coupled set of nonlinear ordinary differential equations of the second order are estimated using numerical solution of nonlinear multi-term fractional differential equations by the procedure based on the reduction of the problem to a system of fractional differential equations. According to the second method, the amplitudes and phases of nonlinear vibrations are estimated from the governing nonlinear differential equations describing amplitude-and-phase modulations for the case of the combinational internal resonance. A good agreement in results is declared.

  16. Stochastic resonance whole-body vibration, musculoskeletal symptoms, and body balance: a worksite training study.

    Science.gov (United States)

    Elfering, Achim; Arnold, Sibille; Schade, Volker; Burger, Christian; Radlinger, Lorenz

    2013-09-01

    Stochastic resonance whole-body vibration training (SR-WBV) was tested to reduce work-related musculoskeletal complaints. Participants were 54 white-collar employees of a Swiss organization. The controlled crossover design comprised two groups each given 4 weeks of exercise and no training during a second 4-week period. Outcome was daily musculoskeletal well-being, musculoskeletal pain, and surefootedness. In addition, participants performed a behavioral test on body balance prior to when SR-WBV started and after 4 weeks of SR-WBV. Across the 4-week training period, musculoskeletal well-being and surefootedness were significantly increased (p < 0.05), whereas musculoskeletal pain was significantly reduced only in those who reported low back pain during the last 4 weeks prior to the study (p < 0.05). Body balance was significantly increased by SR-WBV (p < 0.05). SR-WBV seems to be an efficient option in primary prevention of musculoskeletal complaints and falls at work.

  17. Stochastic Resonance Whole-Body Vibration, Musculoskeletal Symptoms, and Body Balance: A Worksite Training Study

    Science.gov (United States)

    Elfering, Achim; Arnold, Sibille; Schade, Volker; Burger, Christian; Radlinger, Lorenz

    2013-01-01

    Background Stochastic resonance whole-body vibration training (SR-WBV) was tested to reduce work-related musculoskeletal complaints. Methods Participants were 54 white-collar employees of a Swiss organization. The controlled crossover design comprised two groups each given 4 weeks of exercise and no training during a second 4-week period. Outcome was daily musculoskeletal well-being, musculoskeletal pain, and surefootedness. In addition, participants performed a behavioral test on body balance prior to when SR-WBV started and after 4 weeks of SR-WBV. Results Across the 4-week training period, musculoskeletal well-being and surefootedness were significantly increased (p < 0.05), whereas musculoskeletal pain was significantly reduced only in those who reported low back pain during the last 4 weeks prior to the study (p < 0.05). Body balance was significantly increased by SR-WBV (p < 0.05). Conclusion SR-WBV seems to be an efficient option in primary prevention of musculoskeletal complaints and falls at work. PMID:24106645

  18. Photothermal IR spectroscopy with perforated membrane micromechanical resonators

    DEFF Research Database (Denmark)

    Kurek, Maksymilian

    and temperature sensor. The string could be considered as a single filter-fiber and guaranteed relatively high overall sampling efficiency through impaction of airborne nanoparticles on the resonator surface. When the analyte, collected by the sensor, is exposed to IR radiation it absorbs light at a certain......-IR method. In order to overcome them, string resonators were replaced by membranes. A reliable sampling technique was maintained by adding perforation to membranes and thereby essentially getting membrane porous filters. Membranes gave also access to fully integrated magnetic transduction that allowed...... for significant shrinkage and simplification of the system. An analytical model of a locally heated membrane was developed and confirmed through FEM simulations. Then, low stress silicon nitride perforated membranes were fabricated and characterized using two different experimental setups that employed optical...

  19. Meson spectroscopy, resonances and scattering on the lattice

    Directory of Open Access Journals (Sweden)

    Thomas Christopher E.

    2017-01-01

    Full Text Available I discuss some recent progress in studying the spectra of mesons using first-principles lattice QCD calculations. In particular, I highlight some new results on resonances, near-threshold states and related scattering phenomena – this is an area which is very interesting experimentally and theoretically and where we have made significant advances in the last few years. I conclude with an outlook on future prospects.

  20. REFLECTANCE UV-VIS AND UV RESONANCE RAMAN SPECTROSCOPY IN CHARACTERIZATION OF KRAFT PULPS

    OpenAIRE

    Anni Lähdetie; Tiina Liitiä; Tarja Tamminen; Anna-Stiina Jääskeläinen

    2009-01-01

    Reflectance UV-Vis spectroscopy and UV resonance Raman (UVRR) spectroscopy are both nondestructive techniques that are applicable to study trace concentrations of lignin in-situ. In this study, unbleached and bleached softwood kraft pulps were analyzed by reflectance UV-Vis (k/s) and UVRR spectroscopy to follow lignin and hexenuronic acid (HexA) contents and structural changes in residual lignin. The height of the lignin band in the UV-Vis spectra (280 nm) correlated well with the lignin band...

  1. Neutron resonance spectroscopy on [sup 113]Cd to [ital E][sub [ital n

    Energy Technology Data Exchange (ETDEWEB)

    Frankle, C.M. (Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)); Sharapov, E.I.; Popov, Y.P. (Joint Institute for Nuclear Research, Dubna, Russia 141980 (Russian Federation)); Harvey, J.A.; Hill, N.W.; Weston, L.W. (Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States))

    1994-12-01

    The results of a study of the compound nucleus [sup 114]Cd by neutron time-of-flight spectroscopy methods are presented. Targets of both natural cadmium and cadmium enriched in the 113 isotope were used. The neutron total capture and neutron transmission were both measured. A total of 275 new resonances were located. In addition, 102 other resonances which were previously known but not assigned to a particular cadmium isotope were definitively assigned to [sup 113]Cd. Resonance parameters [ital E][sub 0] and [ital g][Gamma][sub [ital n

  2. In vivo imaging of a stable paramagnetic probe by pulsed-radiofrequency electron paramagnetic resonance spectroscopy

    DEFF Research Database (Denmark)

    Murugesan; Cook; Devasahayam

    1997-01-01

    Imaging of free radicals by electron paramagnetic resonance (EPR) spectroscopy using time domain acquisition as in nuclear magnetic resonance (NMR) has not been attempted because of the short spin-spin relaxation times, typically under 1 μs, of most biologically relevant paramagnetic species......, Recent advances in radiofrequency (RF) electronics have enabled the generation of pulses of the order of 10-50 ns. Such short pulses provide adequate spectral coverage for EPR studies at 300 MHz resonant frequency. Acquisition of free induction decays (FID) of paramagnetic species possessing...

  3. Electron Paramagnetic Resonance Imaging and Spectroscopy of Polydopamine Radicals.

    Science.gov (United States)

    Mrówczyński, Radosław; Coy, L Emerson; Scheibe, Błażej; Czechowski, Tomasz; Augustyniak-Jabłokow, Maria; Jurga, Stefan; Tadyszak, Krzysztof

    2015-08-13

    A thorough investigation of biomimetic polydopamine (PDA) by Electron Paramagnetic Resonance (EPR) is shown. In addition, temperature dependent spectroscopic EPR data are presented in the range 3.8-300 K. Small discrepancies in magnetic susceptibility behavior are observed between previously reported melanin samples. These variations were attributed to thermally acitivated processes. More importantly, EPR spatial-spatial 2D imaging of polydopamine radicals on a phantom is presented for the first time. In consequence, a new possible application of polydopamine as EPR imagining marker is addressed.

  4. Random matrix theory in biological nuclear magnetic resonance spectroscopy.

    Science.gov (United States)

    Lacelle, S

    1984-01-01

    The statistical theory of energy levels or random matrix theory is presented in the context of the analysis of chemical shifts of nuclear magnetic resonance (NMR) spectra of large biological systems. Distribution functions for the spacing between nearest-neighbor energy levels are discussed for uncorrelated, correlated, and random superposition of correlated energy levels. Application of this approach to the NMR spectra of a vitamin, an antibiotic, and a protein demonstrates the state of correlation of an ensemble of energy levels that characterizes each system. The detection of coherent and dissipative structures in proteins becomes feasible with this statistical spectroscopic technique. PMID:6478032

  5. Signal processing in magnetic resonance spectroscopy with biomedical applications

    CERN Document Server

    Belkic, Dzevad

    2010-01-01

    ""a useful addition to the fields of both magnetic resonance (MR) as well as signal processing. … immensely useful as a practical resource handbook to dip into from time to time and to find specific advice on issues faced during the course of work in MR techniques for cancer research. … the best feature of this book is how it positions the very practical area of digital signal processing in the contextual framework of a much more esoteric and fundamental field-that of quantum mechanics. The direct link between quantum-mechanical spectral analysis and rational response functions and the gene

  6. Zero-field nuclear magnetic resonance spectroscopy of viscous liquids.

    Science.gov (United States)

    Shimizu, Y; Blanchard, J W; Pustelny, S; Saielli, G; Bagno, A; Ledbetter, M P; Budker, D; Pines, A

    2015-01-01

    We report zero-field NMR measurements of a viscous organic liquid, ethylene glycol. Zero-field spectra were taken showing resolved scalar spin-spin coupling (J-coupling) for ethylene glycol at different temperatures and water contents. Molecular dynamics strongly affects the resonance linewidth, which closely follows viscosity. Quantum chemical calculations have been used to obtain the relative stability and coupling constants of all ethylene glycol conformers. The results show the potential of zero-field NMR as a probe of molecular structure and dynamics in a wide range of environments, including viscous fluids. Copyright © 2014 Elsevier Inc. All rights reserved.

  7. MRI and P-31 Magnetic Resonance Spectroscopy Hardware for Axillary Lymph Node Investigation at 7T

    NARCIS (Netherlands)

    Rivera, Debra S.; Wijnen, Jannie P.; van der Kemp, Wybe J. M.; Raaijmakers, Alexander J.; Luijten, Peter R.; Klomp, DWJ

    PurposeNeoadjuvant treatment response in lymph nodes predicts patient outcome, but existing methods do not track response during therapy accurately. In this study, specialized hardware was used to adapt high-field (7T) P-31 magnetic resonance spectroscopy (MRS), which has been shown to track

  8. Glutamatergic Effects of Divalproex in Adolescents with Mania: A Proton Magnetic Resonance Spectroscopy Study

    Science.gov (United States)

    Strawn, Jeffrey R.; Patel, Nick C.; Chu, Wen-Jang; Lee, Jing-Huei; Adler, Caleb M.; Kim, Mi Jung; Bryan, Holly S.; Alfieri, David C.; Welge, Jeffrey A.; Blom, Thomas J.; Nandagopal, Jayasree J.; Strakowski, Stephen M.; DelBello, Melissa P.

    2012-01-01

    Objectives: This study used proton magnetic resonance spectroscopy ([superscript 1]H MRS) to evaluate the in vivo effects of extended-release divalproex sodium on the glutamatergic system in adolescents with bipolar disorder, and to identify baseline neurochemical predictors of clinical remission. Method: Adolescents with bipolar disorder who were…

  9. Resonance enhanced multiphoton ionisation (REMPI) and REMPI-photoelectron spectroscopy of carbonyl sulphide and carbon disulphide

    NARCIS (Netherlands)

    Morgan, R.A.; Buma, W.J.; Baldwin, M.A.; Ascenzi, D.; Orr-Ewing, A.J.; Ashfold, M.N.R.; de Milan, J.B.; Scheper, C.R.; de Lange, C.A.

    1996-01-01

    The results of recent mass-resolved resonance enhanced multiphoton ionisation (REMPI) and REMPI-photoelectron spectroscopy (PES) studies of the sixteen valence electron molecules OCS and CS2 are used to illustrate some of the many opportunities offered by (and a few of the possible limitations

  10. H-1 magnetic resonance spectroscopy in monocarboxylate transporter 8 gene deficiency

    NARCIS (Netherlands)

    Sijens, Paul E.; Rodiger, Lars A.; Meiners, Linda C.; Lunsing, Roelineke J.

    Context: In monocarboxylate transporter 8 (MCT8) gene deficiency, a syndrome combining thyroid and neurological abnormalities, the central nervous system has not yet been characterized by magnetic resonance (MR) spectroscopy. Objective: We studied whether the degree of dysmyelinization in MCT8 gene

  11. Nuclear magnetic resonance spectroscopy of living systems : Applications in comparative physiology

    NARCIS (Netherlands)

    VanDenThillart, G; VanWaarde, A

    The most attractive feature of nuclear magnetic resonance spectroscopy (MRS) is the noninvasive and nondestructive measurement of chemical compounds in intact tissues. MRS already has many applications in comparative physiology, usually based on observation of P-31, since the levels of phosphorus

  12. Sensitivity Analysis and Requirements for Temporally and Spatially Resolved Thermometry Using Neutron Resonance Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez, Juan Carlos [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Barnes, Cris William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Mocko, Michael Jeffrey [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Zavorka, Lukas [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2018-01-31

    This report is intended to examine the use of neutron resonance spectroscopy (NRS) to make time- dependent and spatially-resolved temperature measurements of materials in extreme conditions. Specifically, the sensitivities of the temperature estimate on neutron-beam and diagnostic parameters is examined. Based on that examination, requirements are set on a pulsed neutron-source and diagnostics to make a meaningful measurement.

  13. Monitoring fluoropyrimidine metabolism in solid tumors with in vivo (19)F magnetic resonance spectroscopy

    NARCIS (Netherlands)

    van Laarhoven, Hanneke W. M.; Punt, Cornelis J. A.; Kamm, Yvonne J. L.; Heerschap, Arend

    2005-01-01

    (19)Fluorine magnetic resonance spectroscopy ((19)F MRS) offers unique possibilities for monitoring the pharmacokinetics of fluoropyrimidines in vivo in tumors and normal tissue in a non-invasive way, both in animals and in patients. This method may therefore be useful for predicting response to

  14. Monitoring fluoropyrimidine metabolism in solid tumors with in vivo (19)F magnetic resonance spectroscopy.

    NARCIS (Netherlands)

    Laarhoven, H.W.M. van; Punt, C.J.A.; Kamm, Y.J.L.; Heerschap, A.

    2005-01-01

    (19)Fluorine magnetic resonance spectroscopy ((19)F MRS) offers unique possibilities for monitoring the pharmacokinetics of fluoropyrimidines in vivo in tumors and normal tissue in a non-invasive way, both in animals and in patients. This method may therefore be useful for predicting response to

  15. Cerebral metabolism, magnetic resonance spectroscopy and cognitive dysfunction in early multiple sclerosis: an exploratory study

    DEFF Research Database (Denmark)

    Blinkenberg, Morten; Mathiesen, Henrik K; Tscherning, Thomas

    2012-01-01

    OBJECTIVES: Positron emission tomography (PET) studies have shown that cortical cerebral metabolic rate of glucose (CMRglc) is reduced in multiple sclerosis (MS). Quantitative magnetic resonance spectroscopy (MRS) measures of N-acetyl-aspartate (NAA) normalized to creatine (NAA/Cr) assess neuronal...

  16. Development of resonance ionization spectroscopy system for fusion material surface analysis

    Energy Technology Data Exchange (ETDEWEB)

    Iguchi, Tetsuo [Tokyo Univ., Tokai, Ibaraki (Japan). Nuclear Engineering Research Lab.; Satoh, Yasushi; Nakazawa, Masaharu

    1996-10-01

    A Resonance Ionization Spectroscopy (RIS) system is now under development aiming at in-situ observation and analysis neutral particles emitted from fusion material surfaces under irradiation of charged particles and neutrons. The basic performance of the RIS system was checked through a preliminary experiment on Xe atom detection. (author)

  17. Electro-Optical Multichannel Spectrometer for Transient Resonance Raman and Absorption Spectroscopy

    DEFF Research Database (Denmark)

    Hansen, Karina Benthin; Wilbrandt, Robert Walter; Pagsberg, Palle Bjørn

    1979-01-01

    An optical multichannel system is described, used for time‐dependent absorption measurements in the gas phase and the liquid phase and for resonance Raman spectroscopy of short‐lived transient species in the liquid phase in pulse radiolysis. It consists of either an image converter streak unit...

  18. 2p3d Resonant X-ray emission spectroscopy of cobalt compounds

    NARCIS (Netherlands)

    van Schooneveld, M.M.|info:eu-repo/dai/nl/315032863

    2013-01-01

    This manuscript demonstrates that 2p3d resonant X-ray emission spectroscopy (RXES) yields unique information on the chemically relevant valence electrons of transition metal atoms or ions. Experimental data on cobalt compounds and several theories were used hand-in-hand. In chapter 1 2p3d RXES was

  19. Continuous Flow-Resonance Raman Spectroscopy of an Intermediate Redox State of Cytochrome-C

    DEFF Research Database (Denmark)

    Forster, M.; Hester, R. E.; Cartling, B.

    1982-01-01

    An intermediate redox state of cytochrome c at alkaline pH, generated upon rapid reduction by sodium dithionite, has been observed by resonance Raman (RR) spectroscopy in combination with the continuous flow technique. The RR spectrum of the intermediate state is reported for excitation both in t...

  20. Proton magnetic resonance spectroscopy of temporal lobe white matter in patients with histologically proven hippocampal sclerosis

    NARCIS (Netherlands)

    Meiners, LC; van der Grond, J; van Rijen, PC; Springorum, R; de Kort, GAP; Jansen, GH

    The purpose of this study was to assess temporal lobe white matter changes accompanying hippocampal sclerosis on magnetic resonance (MR) imaging using single-voxel H-1 MR spectroscopy and to strengthen the hypothesis that these white matter changes are caused by myelin alterations. In 11 patients

  1. Identification and Quantification of Copper Sites in Zeolites by Electron Paramagnetic Resonance Spectroscopy

    DEFF Research Database (Denmark)

    Godiksen, Anita; Vennestrøm, Peter N. R.; Rasmussen, Søren Birk

    2017-01-01

    Recent quantitative electron paramagnetic resonance spectroscopy (EPR) data on different copper species present in copper exchanged CHA zeolites are presented and put into context with the literature on other copper zeolites. Results presented herein were obtained using ex situ and in situ EPR...

  2. Direct rate assessment of laccase catalysed radical formation in lignin by electron paramagnetic resonance spectroscopy

    DEFF Research Database (Denmark)

    Munk, Line; Andersen, Mogens Larsen; Meyer, Anne S.

    2017-01-01

    Laccases (EC 1.10.3.2) catalyse removal of an electron and a proton from phenolic hydroxyl groups, including phenolic hydroxyls in lignins, to form phenoxy radicals during reduction of O2. We employed electron paramagnetic resonance spectroscopy (EPR) for real time measurement of such catalytic...

  3. 31P magnetic resonance spectroscopy of skeletal muscle in patients with fibromyalgia

    DEFF Research Database (Denmark)

    Jacobsen, Søren; Jensen, K E; Thomsen, C

    1992-01-01

    31Phosphorous nuclear magnetic resonance (31P NMR) spectroscopy of painful calf muscle was performed in 12 patients with fibromyalgia (FS) and 7 healthy subjects during rest, aerobic and anaerobic exercising conditions, and postexercise recovery. Ratios of inorganic phosphate and creatinine...

  4. Optical fiber strain sensor using fiber resonator based on frequency comb Vernier spectroscopy

    DEFF Research Database (Denmark)

    Zhang, Liang; Lu, Ping; Chen, Li

    2012-01-01

    A novel (to our best knowledge) optical fiber strain sensor using a fiber ring resonator based on frequency comb Vernier spectroscopy is proposed and demonstrated. A passively mode-locked optical fiber laser is employed to generate a phased-locked frequency comb. Strain applied to the optical fiber...

  5. Brain magnetic resonance imaging and magnetic resonance spectroscopy findings of children with kernicterus

    OpenAIRE

    Sarı, Sahabettin; Yavuz, Alpaslan; Batur, Aabdussamet; Bora, Aydın; Caksen, Huseyin

    2015-01-01

    Summary Background The term kernicterus, or bilirubin encephalopathy, is used to describe pathological bilirubin staining of the basal ganglia, brain stem, and cerebellum, and is associated with hyperbilirubinemia. Kernicterus generally occurs in untreated hyperbilirubinemia or cases where treatment is delayed. Magnetic resonance imaging (MRI)-based studies have shown characteristic findings in kernicterus. The objective of our study was to describe the role of 1H magnetic resonance spectrosc...

  6. Automated Microwave Double Resonance Spectroscopy: a Tool to Identify and Characterize Chemical Compounds

    Science.gov (United States)

    Martin-Drumel, Marie-Aline; McCarthy, Michael C.; Patterson, David; McGuire, Brett A.; Crabtree, Kyle N.

    2016-06-01

    Owing to its unparalleled structural specificity, rotational spectroscopy is a powerful technique to unambiguously identify and characterize volatile, polar molecules. We present here a new experimental approach, automated microwave double resonance (AMDOR) spectroscopy, to rapidly determine the rotational constants of these compounds without any a priori knowledge of elemental composition or molecular structure. This task is achieved by rapidly acquiring the classical (frequency vs. intensity) broadband spectrum of a molecule using chirped-pulse Fourier transform microwave (FTMW) spectroscopy, and subsequently analyzing it in near-real time using complementary cavity FTMW detection and double resonance. AMDOR measurements provide a unique ``barcode'' for each compound from which rotational constants can be extracted. To illustrate the power of this approach, AMDOR spectra of three aroma compounds --- trans-cinnamaldehyde, α- and β-ionone --- have been recorded and analyzed. The prospects to extend this approach to mixture characterization and purity assessment are described.

  7. Infrared vibration-rotation spectra of the ClO radical using tunable diode laser spectroscopy. [ozone destruction in stratosphere

    Science.gov (United States)

    Rogowski, R. S.; Bair, C. H.; Wade, W. R.; Hoell, J. M.; Copeland, G. E.

    1978-01-01

    Tunable diode laser spectroscopy is used to measure the infrared vibration-rotation spectra of the ClO radical. The radical is generated in a flow system where a Cl2-He mixture passes through a microwave discharge to dissociate the Cl2. An O3-O2 mixture from an ozone generator is injected into the system downstream of the microwave discharge where O3 combines with Cl to form ClO. By adjusting the gas flow rates to yield an excess of Cl atoms, all the ozone is combined. ClO concentration is measured with UV absorption at 2577 and 2772 A and a deuterium lamp as a continuous source. Total cell pressure is 5.5 torr. The diode laser spectrometer is calibrated with ammonia lines as a reference where possible. The frequency of vibration-rotation lines is expressed as a function of rotational quantum number, fundamental vibrational frequency, and the rotational constants of the upper and lower vibrational states.

  8. Transmission resonance Raman spectroscopy: experimental results versus theoretical model calculations.

    Science.gov (United States)

    Gonzálvez, Alicia G; González Ureña, Ángel

    2012-10-01

    A laser spectroscopic technique is described that combines transmission and resonance-enhanced Raman inelastic scattering together with low laser power (Raman signal dependence on the sample thickness is also presented. Essentially, the model considers the sample to be homogeneous and describes the underlying physics using only three parameters: the Raman cross-section, the laser-radiation attenuation cross-section, and the Raman signal attenuation cross-section. The model was applied successfully to describe the sample-size dependence of the Raman signal in both β-carotene standards and carrot roots. The present technique could be useful for direct, fast, and nondestructive investigations in food quality control and analytical or physiological studies of animal and human tissues.

  9. Resonant three-photon ionization spectroscopy of atomic Fe

    Science.gov (United States)

    Liu, Y.; Gottwald, T.; Havener, C. C.; Mattolat, C.; Vane, C. R.; Wendt, K.

    2013-12-01

    Laser spectroscopic investigations on high-lying states around the ionization potential (IP) in the atomic spectrum of Fe have been carried out for the development of a practical three-step resonance ionization scheme accessible by Ti: sapphire lasers. A hot cavity laser ion source, typically used at on-line radioactive ion beam production facilities, was employed in this work. Ionization schemes employing high-lying Rydberg and autoionizing states populated by three-photon excitations were established. Five new Rydberg and autoionizing Rydberg series converging to the ground and to the first four excited states of Fe II are reported. Analyses of the Rydberg series yield the value 63 737.686 ± 0.068 cm-1 for the ionization potential of iron.

  10. Double resonance rotational spectroscopy of CH2D+

    Science.gov (United States)

    Töpfer, Matthias; Jusko, Pavol; Schlemmer, Stephan; Asvany, Oskar

    2016-09-01

    Context. Deuterated forms of CH are thought to be responsible for deuterium enrichment in lukewarm astronomical environments. There is no unambiguous detection of CH2D+ in space to date. Aims: Four submillimetre rotational lines of CH2D+ are documented in the literature. Our aim is to present a complete dataset of highly resolved rotational lines, including millimetre (mm) lines needed for a potential detection. Methods: We used a low-temperature ion trap and applied a novel IR-mm-wave double resonance method to measure the rotational lines of CH2D+. Results: We measured 21 low-lying (J ≤ 4) rotational transitions of CH2D+ between 23 GHz and 1.1 THz with accuracies close to 2 ppb.

  11. Applications of magnetic resonance spectroscopy to chitin from insect cuticles.

    Science.gov (United States)

    Gonil, Pattarapond; Sajomsang, Warayuth

    2012-11-01

    Chitin is the second most abundant polysaccharide in nature after cellulose. At the present time, the main commercial sources of chitin are the crab and shrimp shells which are major waste products from the seafood industry. However, current chitin resources have some inherent problems including seasonal availability, limited supplies, and environmental pollution. As an alternative, insect cuticle is proposed as an unconventional but viable source of chitin. This review focuses on the recent sources of insect chitin and the application of various magnetic resonance spectroscopic techniques to native insect cuticles, particularly cicada sloughs and chitin extracted from insect sloughs. In addition, the physicochemical properties, isolation process, and degree of N-acetylation (DA) is reviewed and discussed. Copyright © 2012 Elsevier B.V. All rights reserved.

  12. Final Technical Report: Vibrational Spectroscopy of Transient Combustion Intermediates Trapped in Helium Nanodroplets

    Energy Technology Data Exchange (ETDEWEB)

    Douberly, Gary Elliott [Univ. of Georgia, Athens, GA (United States)

    2017-11-16

    The objective of our experimental research program is to isolate and stabilize transient intermediates and products of prototype combustion reactions. This will be accomplished by Helium Nanodroplet Isolation, a novel technique where liquid helium droplets freeze out high energy metastable configurations of a reacting system, permitting infrared spectroscopic characterizations of products and intermediates that result from hydrocarbon radical reactions with molecular oxygen and other small molecules relevant to combustion environments. The low temperature (0.4 K) and rapid cooling associated with He droplets provides a perfectly suited medium to isolate and probe a broad range of molecular radical and carbene systems important to combustion chemistry. The sequential addition of molecular species to He droplets often leads to the stabilization of high-energy, metastable cluster configurations that represent regions of the potential energy surface far from the global minimum. Single and double resonance IR laser spectroscopy techniques, along with Stark and Zeeman capabilities, are being used to probe the structural and dynamical properties of these systems.

  13. Whole-body Vibration at Thoracic Resonance Induces Sustained Pain and Widespread Cervical Neuroinflammation in the Rat.

    Science.gov (United States)

    Zeeman, Martha E; Kartha, Sonia; Jaumard, Nicolas V; Baig, Hassam A; Stablow, Alec M; Lee, Jasmine; Guarino, Benjamin B; Winkelstein, Beth A

    2015-09-01

    Whole-body vibration (WBV) is associated with back and neck pain in military personnel and civilians. However, the role of vibration frequency and the physiological mechanisms involved in pain symptoms are unknown. This study asked the following questions: (1) What is the resonance frequency of the rat spine for WBV along the spinal axis, and how does frequency of WBV alter the extent of spinal compression/extension? (2) Does a single WBV exposure at resonance induce pain that is sustained? (3) Does WBV at resonance alter the protein kinase C epsilon (PKCε) response in the dorsal root ganglia (DRG)? (4) Does WBV at resonance alter expression of calcitonin gene-related peptide (CGRP) in the spinal dorsal horn? (5) Does WBV at resonance alter the spinal neuroimmune responses that regulate pain? Resonance of the rat (410 ± 34 g, n = 9) was measured by imposing WBV at frequencies from 3 to 15 Hz. Separate groups (317 ± 20 g, n = 10/treatment) underwent WBV at resonance (8 Hz) or at a nonresonant frequency (15 Hz). Behavioral sensitivity was assessed throughout to measure pain, and PKCε in the DRG was quantified as well as spinal CGRP, glial activation, and cytokine levels at Day 14. Accelerometer-based thoracic transmissibility peaks at 8 Hz (1.86 ± 0.19) and 9 Hz (1.95 ± 0.19, mean difference [MD] 0.290 ± 0.266, p resonant frequency (8 Hz) compared with 15 Hz WBV. PKCε in the nociceptors of the DRG increases according to the severity of WBV with greatest increases after 8 Hz WBV (p resonance. WBV at resonance produces long-lasting pain and widespread activation of a host of nociceptive and neuroimmune responses as compared with WBV at a nonresonance condition. Based on this work, future investigations into the temporal and regional neuroimmune response to resonant WBV in both genders would be useful. Although WBV is a major issue affecting the military population, there is little insight about its mechanisms of injury and pain. The neuroimmune responses

  14. A Semi-Analytical Solution for the Thickness-Vibration of Centrally Partially-Electroded Circular AT-Cut Quartz Resonators

    Science.gov (United States)

    Wang, Bin; Dai, Xiaoyun; Zhao, Xintao; Qian, Zhenghua

    2017-01-01

    Vibration frequencies and modes for the thickness-shear vibrations of infinite partially-electroded circular AT-cut quartz plates are obtained by solving the two-dimensional (2D) scalar differential equation derived by Tiersten and Smythe. The Mathieu and modified Mathieu equations are derived from the governing equation using the coordinate transform and the collocation method is used to deal with the boundary conditions. Solutions of the resonant frequencies and trapped modes are validated by those results obtained from COMSOL software. The current study provides a theoretical way for figuring out the vibration analysis of circular quartz resonators. PMID:28783124

  15. Application of vibrational spectroscopy in the in vitro studies of carbon fiber-polylactic acid composite degradation.

    Science.gov (United States)

    Blazewicz, Marta; Gajewska, Maria Chomyszyn; Paluszkiewicz, Czeslawa

    1999-05-01

    Vibrational spectroscopy was used for assessment of new material for stomatology, for guided tissue regeneration (GTR) techniqe.Implants applied in the healing of periodontal defects using GTR technique have to meet stringent requirements concerning their chemical as well physical properties.At present the implants prepared from two layers membranes differing in porosity in their outer and inner layers are studied clinically. Composite plates prepared by us consist of three layers: polylactic acid film, carbon fibres coated with polylactic acid and carbon fabric.Vibrational spectroscopic studies of the material; polylactic acid- carbon fiber have made it possible to analyse chemical reactions occurring between the polymer and carbon surface. Analysis of the IR spectra of samples treated in Ringer solution allowed to describe the phenomena resulting from the composite degradation. It was shown that material biostability is related to the presence of carbon fibers.

  16. RESONANCE

    Indian Academy of Sciences (India)

    Nuclear magnetic resonance (NMR) is a mani- festation of an intrinsic property of the nucleus, i.e. nuclear spin angular momen- tum. Spin angular momentum gives rise to magnetic moments. Thus, nuclei that pos- sess net magnetic moments behave like very small bar magnets. NMR spectroscopy in- volves the study of the ...

  17. Magnetic effects in resonant X-ray emission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Grebennikov, V.I. E-mail: greben@imp.uran.ru

    2004-07-01

    A theoretical description for L{sub {alpha}} and L{sub {beta}} emission spectra recorded at different excitation photon energies gives the main spectral lines: a normal emission peak, with the constant energy, and a quasi-elastic peak that moves in energy scale when the incident photon energy changes. The intensity of the quasi-elastic peak is strongly controlled by valence electron excitations due to core-hole effects. Characteristic shake-up processes give rise to double lines in spectra. Applications of resonant inelastic soft X-ray scattering for studying magnetic systems are discussed. Emission spectra (as well as absorption spectra) show the magnetic dichroism when they are excited by the polarized incident X-ray radiation. But, the emission experiments contain information on the local magnetic moment values on excited atoms even in the case of depolarized incident radiation and in disordered magnetic states. The integral intensities ratio for L{sub {beta}}/L{sub {alpha}} lines in transition metal oxides are analyzed from this point of view. The similarity of experimental X-ray fluorescent spectra with emission spectra received by electron impacts allow us to conclude that in 3d-element compounds the high-energy electron impact transfers the 2p-electron into valence states with considerable probability.

  18. Laser resonance ionization spectroscopy on lutetium for the MEDICIS project

    Science.gov (United States)

    Gadelshin, V.; Cocolios, T.; Fedoseev, V.; Heinke, R.; Kieck, T.; Marsh, B.; Naubereit, P.; Rothe, S.; Stora, T.; Studer, D.; Van Duppen, P.; Wendt, K.

    2017-11-01

    The MEDICIS-PROMED Innovative Training Network under the Horizon 2020 EU program aims to establish a network of early stage researchers, involving scientific exchange and active cooperation between leading European research institutions, universities, hospitals, and industry. Primary scientific goal is the purpose of providing and testing novel radioisotopes for nuclear medical imaging and radionuclide therapy. Within a closely linked project at CERN, a dedicated electromagnetic mass separator system is presently under installation for production of innovative radiopharmaceutical isotopes at the new CERN-MEDICIS laboratory, directly adjacent to the existing CERN-ISOLDE radioactive ion beam facility. It is planned to implement a resonance ionization laser ion source (RILIS) to ensure high efficiency and unrivaled purity in the production of radioactive ions. To provide a highly efficient ionization process, identification and characterization of a specific multi-step laser ionization scheme for each individual element with isotopes of interest is required. The element lutetium is of primary relevance, and therefore was considered as first candidate. Three two-step excitation schemes for lutetium atoms are presented in this work, and spectroscopic results are compared with data of other authors.

  19. Laser resonance ionization spectroscopy on lutetium for the MEDICIS project

    Energy Technology Data Exchange (ETDEWEB)

    Gadelshin, V., E-mail: gadelshin@uni-mainz.de [University of Mainz, Institute of Physics (Germany); Cocolios, T. [KU Leuven, Institute for Nuclear and Radiation Physics (Belgium); Fedoseev, V. [CERN, EN Department (Switzerland); Heinke, R.; Kieck, T. [University of Mainz, Institute of Physics (Germany); Marsh, B. [CERN, EN Department (Switzerland); Naubereit, P. [University of Mainz, Institute of Physics (Germany); Rothe, S.; Stora, T. [CERN, EN Department (Switzerland); Studer, D. [University of Mainz, Institute of Physics (Germany); Duppen, P. Van [KU Leuven, Institute for Nuclear and Radiation Physics (Belgium); Wendt, K. [University of Mainz, Institute of Physics (Germany)

    2017-11-15

    The MEDICIS-PROMED Innovative Training Network under the Horizon 2020 EU program aims to establish a network of early stage researchers, involving scientific exchange and active cooperation between leading European research institutions, universities, hospitals, and industry. Primary scientific goal is the purpose of providing and testing novel radioisotopes for nuclear medical imaging and radionuclide therapy. Within a closely linked project at CERN, a dedicated electromagnetic mass separator system is presently under installation for production of innovative radiopharmaceutical isotopes at the new CERN-MEDICIS laboratory, directly adjacent to the existing CERN-ISOLDE radioactive ion beam facility. It is planned to implement a resonance ionization laser ion source (RILIS) to ensure high efficiency and unrivaled purity in the production of radioactive ions. To provide a highly efficient ionization process, identification and characterization of a specific multi-step laser ionization scheme for each individual element with isotopes of interest is required. The element lutetium is of primary relevance, and therefore was considered as first candidate. Three two-step excitation schemes for lutetium atoms are presented in this work, and spectroscopic results are compared with data of other authors.

  20. Magnetic resonance spectroscopy in patients with Fabry and Gaucher disease

    Energy Technology Data Exchange (ETDEWEB)

    Gruber, S., E-mail: stephan@nmr.at [Department of Radiology, MR-Centre of Excellence, Medical University of Vienna, Waehringer Guertel 18-20, A-1090 Vienna (Austria); Bogner, W. [Department of Radiology, MR-Centre of Excellence, Medical University of Vienna, Waehringer Guertel 18-20, A-1090 Vienna (Austria); Stadlbauer, A. [MR Physics Group, Department of Radiology, Landesklinikum St. Poelten (Austria); Krssak, M. [Department of Radiology, MR-Centre of Excellence, Medical University of Vienna, Waehringer Guertel 18-20, A-1090 Vienna (Austria); Bodamer, O. [Department of Pediatrics, Medical University of Vienna (Austria)

    2011-08-15

    Objective: Fabry and Gaucher diseases are rare progressive inherited disorders of glycosphingolipid metabolism that affect multiple organ systems. The aim of this study was to investigate evidence for metabolic changes in the central nervous system involvement using proton magnetic resonance spectroscopic imaging. Methods: Seven Fabry and eight Gaucher patients were included into this study. A two-dimensional, spectroscopic imaging method with an ultra-short echo-time of 11 ms was used at a 3 T whole body magnet. Absolute metabolic values were retrieved using internal water scaling. Results were compared, with sex- and age-matched controls. Results: In contrast to previous findings, absolute and relative metabolite values of N-acetyl-aspartate (NAA) or NAA/Creatine (Cr), Cr, Choline (Cho) or Cho/Cr and myo-Inositol (mI) or mI/Cr revealed no, differences between Fabry and Gaucher Type 1 (GD1) patients and controls. Average values were, 10.22, 6.32, 2.15 and 5.39 mMol/kg wet weight for NAA, Cr, Cho and mI, respectively. In this study, we found significantly decreasing NAA/Cho with increasing age in all three groups (Fabry, GD1, patients and healthy controls) (between 5 and 8% per decade). Conclusions: There were no changes of the quantified metabolites detected by MRS in normal appearing white matter. This study shows the importance of sex- and age-matched controls.

  1. Electron paramagnetic resonance spectroscopy of lithium donors in monoisotopic silicon

    Science.gov (United States)

    Ezhevskii, Alexandr A.; Soukhorukov, Andrey V.; Guseinov, Davud V.; Gusev, Anatoly V.

    2009-12-01

    Electron paramagnetic resonance (X-band EPR) spectra are reported for lithium-related donors in monoisotopic silicon. High resolution EPR spectra of lithium donor centers in monoisotopic silicon, enriched by 28Si isotope (99.99%) with very narrow individual lines are observed. In monoisotopic silicon sample (28Si enriched floating zone silicon with low concentration of lithium 1016 cm-3), the trigonal EPR spectrum, with well resolved 7Li hyperfine structure is recorded in the temperature range 3.5-20 K. This spectrum was attributed to LiO complex. At high concentration of lithium (about 1018 cm-3) in monoisotopic silicon two types of spectra are observed. The trigonal one has the same feature as for low concentration of lithium with g-values: g∥=1.9974 and g⊥=1.9989. Another spectrum consists of two lines and has tetragonal symmetry with g∥=1.9992 and g⊥=1.9983. This spectrum is more intensive than the trigonal one and has no resolved hyperfine structure probably due to time averaging of the hyperfine interaction caused by hopping motion of electrons.

  2. Fructose-water-dimethylsulfoxide interactions by vibrational spectroscopy and molecular dynamics simulations.

    Science.gov (United States)

    Nikolakis, Vladimiros; Mushrif, Samir H; Herbert, Bryon; Booksh, Karl S; Vlachos, Dionisios G

    2012-09-13

    The solvation of fructose in dimethyl sulfoxide (DMSO) and DMSO-H(2)O (or DMSO-D(2)O) mixtures was investigated using vibrational spectroscopy (Raman, ATR/FTIR) and molecular dynamics (MD) simulations. The analysis of the fructose hydroxyl hydrogen-DMSO oxygen radial distribution function showed that the coordination number of DMSO around the furanose form of fructose is ~3.5. This number is smaller than the number of hydroxyl groups of fructose because one DMSO molecule is shared between two hydroxyl groups and because intramolecular hydrogen bonds are formed. In the case of fructose-DMSO mixtures, a red shift of the Raman S═O asymmetric stretch is observed, which indicates that fructose breaks the DMSO clusters through strong hydrogen bonding between the hydrogen atoms of its hydroxyl groups and the oxygen atom of DMSO. The Raman scattering cross sections of the DMSO S═O stretch when a DMSO molecule interacts with another DMSO molecule, a fructose molecule, or a water molecule were estimated from the spectra of the binary mixtures using the coordination numbers from MD simulations. It was also possible to use these values together with the MD-estimated coordination numbers to satisfactorily predict the effect of the water fraction on the Raman scattering intensity of the S═O stretching band in ternary mixtures. MD simulations also showed that, with increasing water content, the DMSO orientation around fructose changed, with the sulfur atom moving away from the carbohydrate. The deconvolution of the fructose IR OH stretching region revealed that the hydroxyls of fructose can be separated into two groups that participate in hydrogen bonds of different strengths. MD simulations showed that the three hydroxyls of the fructose ring form stronger hydrogen bonds with the solvent than the remaining hydroxyls, providing an explanation for the experimental observations. Finally, analysis of ATR/FTIR spectra revealed that, with increasing water content, the average

  3. Formation and function of chromate conversion coating on aircraft aluminum alloy probed by vibrational spectroscopy

    Science.gov (United States)

    Xia, Lin

    2000-10-01

    A Chromate Conversion Coating (CCC) is currently one of the most effective methods for protecting aluminum alloys from corrosion. Its unique "self-healing" property has been proved to be critical in corrosion prevention. During the formation process, CrVI, is "stored" in the CCC films. Under in-field conditions, most of the CrVI can leach out and diffuse to local defects, and stop corrosion. However, the involvement of highly toxic CrVI makes CCC system environmentally hazardous. In order to find less-toxic alternatives, the formation and protection mechanisms of CCC must be understood. Formation and function of CCC film are the focus of this study, and vibrational spectroscopy was chosen due to its superior structural sensitivity. First, the structure of CCC film was characterized. The structural similarity between CCC film and a synthetic Cr-mixed-oxide was found, and certain tests were conducted on the bulk synthetic powder which were not feasible on the thin film. All of the structural studies indicated that CCC film is mainly a CrIII-hydroxide gel layer, which adsorbs CrVI-oxy species through CrIII-O-Cr VI chemical bonds. Further analysis revealed the reversible Cr III-CrVI adsorption-desorption equilibrium, and a mathematical model ("Langmuir" model) was established to explain the Cr VI storage-release mechanism quantitatively. In addition, the function of Fe(CN)63-, an additive in the coating solution, was studied. The results indicate that Fe(CN)63- mediates the slow reaction between Al and CrVI, and the mediation mechanism can be illustrated as below: FeCN 3- 6+Al=FeCN 4-6+Al3+ ↑ FeCN 4- 6+CrVI=FeCN 3-6+CrIII In general, the formation of CCC is mediated by Fe(CN)63-, thus Al reduces CrVI quickly and generates CrIII-hydroxide on the alloy surface. The nascent CrIII-hydroxide is chemically active enough to form chemical bonds with CrVI from the solution, through Cr III-O-CrVI bonding. Such CrIII-O-Cr VI structure can form and break up reversibly according

  4. OXSA: An open-source magnetic resonance spectroscopy analysis toolbox in MATLAB.

    Science.gov (United States)

    Purvis, Lucian A B; Clarke, William T; Biasiolli, Luca; Valkovič, Ladislav; Robson, Matthew D; Rodgers, Christopher T

    2017-01-01

    In vivo magnetic resonance spectroscopy provides insight into metabolism in the human body. New acquisition protocols are often proposed to improve the quality or efficiency of data collection. Processing pipelines must also be developed to use these data optimally. Current fitting software is either targeted at general spectroscopy fitting, or for specific protocols. We therefore introduce the MATLAB-based OXford Spectroscopy Analysis (OXSA) toolbox to allow researchers to rapidly develop their own customised processing pipelines. The toolbox aims to simplify development by: being easy to install and use; seamlessly importing Siemens Digital Imaging and Communications in Medicine (DICOM) standard data; allowing visualisation of spectroscopy data; offering a robust fitting routine; flexibly specifying prior knowledge when fitting; and allowing batch processing of spectra. This article demonstrates how each of these criteria have been fulfilled, and gives technical details about the implementation in MATLAB. The code is freely available to download from https://github.com/oxsatoolbox/oxsa.

  5. OXSA: An open-source magnetic resonance spectroscopy analysis toolbox in MATLAB.

    Directory of Open Access Journals (Sweden)

    Lucian A B Purvis

    Full Text Available In vivo magnetic resonance spectroscopy provides insight into metabolism in the human body. New acquisition protocols are often proposed to improve the quality or efficiency of data collection. Processing pipelines must also be developed to use these data optimally. Current fitting software is either targeted at general spectroscopy fitting, or for specific protocols. We therefore introduce the MATLAB-based OXford Spectroscopy Analysis (OXSA toolbox to allow researchers to rapidly develop their own customised processing pipelines. The toolbox aims to simplify development by: being easy to install and use; seamlessly importing Siemens Digital Imaging and Communications in Medicine (DICOM standard data; allowing visualisation of spectroscopy data; offering a robust fitting routine; flexibly specifying prior knowledge when fitting; and allowing batch processing of spectra. This article demonstrates how each of these criteria have been fulfilled, and gives technical details about the implementation in MATLAB. The code is freely available to download from https://github.com/oxsatoolbox/oxsa.

  6. Gate-Tunable Resonant Raman Spectroscopy of Bilayer MoS2.

    Science.gov (United States)

    Lu, Xin; Utama, M I B; Wang, Xingzhi; Xu, Weigao; Zhao, Weijie; Owen, Man Hon Samuel; Xiong, Qihua

    2017-09-01

    The gate-tunable phonon properties in bilayer MoS2 are shown to be dependent on excitation energy. Raman intensity, Raman shift, and linewidth are affected by resonant excitation, while a nonresonant laser does not influence the intensity significantly. The gate-dependent Raman shift of A1g mode (either blue-, red-, or no-shift) is a result of the combined effect of antibonding electron and resonant-related decoupling effect. Although the decoupling effect cannot be directly measured due to the resonant background, it can be indirectly and qualitatively probed by observing A1g mode. This study on gate-tunable resonant Raman spectroscopy has clarified the influence of carrier doping on phonon properties and demonstrates a new degree of freedom in manipulating phonons in 2D material systems. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Rotational Dependence of Intramolecular Dynamics in Acetylene at Low Vibrational Excitation as Deduced from High Resolution Spectroscopy

    Science.gov (United States)

    Perry, David S.; Miller, Anthony; Amyay, B.; Fayt, A.; Herman, M.

    2010-06-01

    The link between energy-resolved spectra and time-resolved dynamics is explored quantitatively for acetylene (12C2H2), X1Σg+ with up to 8,600 wn of vibrational energy. This comparison is based on the extensive knowledge of the vibration-rotation energy levels and on the model Hamiltonian used to fit them to high precision. Simulated intensity borrowing features in high resolution absorption spectra and predicted survival probabilities for intramolecular vibrational redistribution (IVR) are first investigated for the ν4+ν5 and ν3 bright states, for J = 2, 30 and 100. The dependence of the results on the rotational quantum number and on the choice of vibrational bright state reflects the interplay of three kinds of off-diagonal resonances: anharmonic, rotational l-type, and Coriolis. The dynamical quantities used to characterize the calculated time-dependent dynamics are the dilution factor φd, the IVR lifetime τIVR, and the recurrence time τrec. For the two bright states ν3+2ν4 and 7ν4, the collisionless dynamics for thermally averaged rotational distributions at T = 27, 270 and 500 K were calculated from the available spectroscopic data. For the 7ν4 bright state, an apparent irreversible decay of is found. In all cases, the model Hamiltonian allows a detailed calculation of the energy flow among all of the coupled zeroth-order vibration-rotation states. B. Amyay, S. Robert, M. Herman, A. Fayt, B. Raghavendra, A. Moudens, J. Thiévin, B. Rowe, and R. Georges, J. Chem. Phys., 131, 114301 (2009).

  8. Proton magnetic resonance spectroscopy: clinical applications in patients with brain lesions

    Directory of Open Access Journals (Sweden)

    Sérgio Luiz Ramin

    Full Text Available CONTEXT: Proton spectroscopy has been recognized as a safe and noninvasive diagnostic method that, coupled with magnetic resonance imaging techniques, allows for the correlation of anatomical and physiological changes in the metabolic and biochemical processes occurring within previously-determined volumes in the brain. There are two methods of proton magnetic resonance spectroscopy: single voxel and chemical shift imaging OBJECTIVE: The present work focused on the clinical applications of proton magnetic resonance spectroscopy in patients with brain lesions. CONCLUSIONS: In vivo proton spectroscopy allows the detection of certain metabolites in brain tissue, such as N-acetyl aspartate, creatine, choline, myoinositol, amino acids and lipids, among others. N-acetyl aspartate is a neuronal marker and, as such, its concentration will decrease in the presence of aggression to the brain. Choline increase is the main indicator of neoplastic diseases. Myoinositol is raised in patients with Alzheimer's disease. Amino acids are encountered in brain abscesses. The presence of lipids is related to necrotic processes.

  9. Correspondence - Analysis of thickness vibrations of C-axis inclined zig-zag two-layered zinc oxide thin-film resonators.

    Science.gov (United States)

    Zhang, Haifeng; Kosinski, John A

    2012-12-01

    The free vibrations of a two-layered C-axis inclined zig-zag ZnO thin-film bulk acoustic wave resonator (FBAR) connected to external impedance are analyzed. The frequency equation and mode shape for this resonator are derived based on the linear piezoelectric theory. The impedance characteristics of the FBAR are derived and compared with previous experimental results.

  10. Investigation of natural frequencies of laser inertial confinement fusion capsules using resonant ultrasound spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Xiaojun [Institute of Modern Physics, Fudan University, Shanghai 200433 (China); Research Center of Laser Fusion, CAEP, Mianyang 621900 (China); Tang, Xing; Wang, Zongwei [Research Center of Laser Fusion, CAEP, Mianyang 621900 (China); Chen, Qian; Qian, Menglu [Institute of Acoustic, Tongji University, Shanghai 200433 (China); Meng, Jie [Research Center of Laser Fusion, CAEP, Mianyang 621900 (China); Tang, Yongjian [Institute of Modern Physics, Fudan University, Shanghai 200433 (China); Research Center of Laser Fusion, CAEP, Mianyang 621900 (China); Zou, Yaming; Shen, Hao [Institute of Modern Physics, Fudan University, Shanghai 200433 (China); Gao, Dangzhong, E-mail: dgaocn@163.com [Research Center of Laser Fusion, CAEP, Mianyang 621900 (China)

    2017-01-15

    Highlights: • The frequency equation of isotropic multi-layer hollow spheres was derived using three-dimension (3D) elasticity theory and transfer matrix method. • The natural frequencies of the capsules with a millimeter-sized diameter are determined experimentally using resonant ultrasound spectrum (RUS) system. • The predicted natural frequencies of the frequency equation accord well with the observed results. • The theoretical and experimental investigation has proved the potential applicability of RUS to both metallic and non-metallic capsules. - Abstract: The natural frequency problem of laser inertial confinement fusion (ICF) capsules is one of the basic problems for determining non-destructively the elasticity modulus of each layer material using resonant ultrasound spectroscopy (RUS). In this paper, the frequency equation of isotropic one-layer hollow spheres was derived using three dimension (3D) elasticity theory and some simplified frequency equations were discussed under axisymmetric and spherical symmetry conditions. The corresponding equation of isotropic multi-layer hollow spheres was given employing transfer matrix method. To confirm the validity of the frequency equation and explore the feasibility of RUS for characterizing the ICF capsules, three representative capsules with a millimeter-sized diameter were determined by piezoelectric-based resonant ultrasound spectroscopy (PZT-RUS) and laser-based resonant ultrasound spectroscopy (LRUS) techniques. On the basis of both theoretical and experimental results, it is proved that the calculated and measured natural frequencies are accurate enough for determining the ICF capsules.

  11. Neuroimaging in Parkinsonism: a study with magnetic resonance and spectroscopy as tools in the differential diagnosis

    Energy Technology Data Exchange (ETDEWEB)

    Vasconcellos, Luiz Felipe Rocha [1Hospital dos Servidores do Estado, Rio de Janeiro RJ (Brazil)], e-mail: luizneurol@terra.com.br; Novis, Sergio A. Pereira; Rosso, Ana Lucia Z. [Hospital Universitario Clementino Fraga Filho (HUCFF), Rio de Janeiro, RJ (Brazil); Moreira, Denise Madeira [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Inst. de Neurologia Deolindo Couto; Leite, Ana Claudia C.B. [Fundacao Oswaldo Cruz (FIOCRUZ), Rio de Janeiro, RJ (Brazil)

    2009-03-15

    The differential diagnosis of Parkinsonism based on clinical features, sometimes may be difficult. Diagnostic tests in these cases might be useful, especially magnetic resonance imaging, a noninvasive exam, not as expensive as positron emission tomography, and provides a good basis for anatomical analysis. The magnetic resonance spectroscopy analyzes cerebral metabolism, yielding inconsistent results in parkinsonian disorders. We selected 40 individuals for magnetic resonance imaging and spectroscopy analysis, 12 with Parkinson's disease, 11 with progressive supranuclear palsy, 7 with multiple system atrophy (parkinsonian type), and 10 individuals without any psychiatric or neurological disorders (controls). Clinical scales included Hoenh and Yahr, unified Parkinson's disease rating scale and mini mental status examination. The results showed that patients with Parkinson's disease and controls presented the same aspects on neuroimaging, with few or absence of abnormalities, and supranuclear progressive palsy and multiple system atrophy showed abnormalities, some of which statistically significant. Thus, magnetic resonance imaging and spectroscopy could be useful as a tool in differential diagnosis of Parkinsonism. (author)

  12. Structure and Absolute Configuration of Nyasol and Hinokiresinol via Synthesis and Vibrational Circular Dichroism Spectroscopy

    DEFF Research Database (Denmark)

    Lassen, Peter Rygaard

    2005-01-01

    The absolute configuration of the norlignan (+)-nyasol was determined to be S by comparison of the experimental vibrational circular dichroism data with first-principle calculations taking into account the eight lowest energy conformations. The established absolute configuration of (+)-nyasol...

  13. Analysis of solid-state transformations of pharmaceutical compounds using vibrational spectroscopy

    DEFF Research Database (Denmark)

    Heinz, Andrea; Strachan, Clare J; Gordon, Keith C

    2009-01-01

    pharmaceutical ingredient can significantly influence its processing behaviour, including powder flow and compressibility, and biopharmaceutical properties such as solubility, dissolution rate and bioavailability. KEY FINDINGS: Vibrational spectroscopic techniques such as infrared, near-infrared, Raman and, most...

  14. Intervalence-resonant Raman spectroscopy of strongly coupled mixed-valence cluster dimers of ruthenium.

    Science.gov (United States)

    Rocha, Reginaldo C; Brown, Mac G; Londergan, Casey H; Salsman, J Catherine; Kubiak, Clifford P; Shreve, Andrew P

    2005-10-13

    Resonance Raman spectroelectrochemistry (RR-SEC) at -20 degrees C has been performed on the pyrazine-bridged dimer of mu-oxo-centered trinuclear ruthenium-acetate "clusters"--[(dmap)(CO)(mu-OAc)6(mu3-O)Ru3(mu-L(b))Ru3(mu3-O)(mu-OAc)6(CO)(dmap)]n (where dmap = 4-(dimethylamino)pyridine and L(b) = pyrazine-h4 and pyrazine-d4)-in three oxidation states: n = 0, -1, and -2. In the one-electron reduced, "mixed-valent" state (overall -1 charge and a single odd electron; formal oxidation states [II, II, III]-[III, III, II] on the metal centers), the Raman excitation at 800 nm is resonant with a cluster-to-cluster intervalence charge-transfer (IVCT) band. Under these conditions, scattering enhancement is observed for all four totally symmetric vibrational modes of the bridging pyrazine ligand (nu8a, nu9a, nu1, and nu6a) in the investigated spectral range (100-2000 cm(-1)), and there is no evidence of activity in non-totally symmetric vibrations. Resonantly enhanced Raman peaks related to peripheral pyridyl (dmap) ligand modes and low-frequency features arising from the trigonal Ru3O cluster core and the cluster[Ru]-[N]ligand vibrations were also observed in the spectra of the intermediate-valence (n = -1) cluster dimer. The vibrational assignments and interpretations proposed in this work were reinforced by observation of characteristic isotopic frequency shifts accompanying deuteration of the bridging pyrazine. The results reveal that the fully symmetric (A(g)) vibrational motions of the organic bridge are coupled to the nominally metal cluster-to-metal cluster fast intramolecular electron transfer (ET) and provide validation of the near-delocalized description according to a predicted three-site/three-state (e.g., metal-bridge-metal) vibronic coupling model, in which the important role of the bridging ligand in mediating electronic communication and delocalization between charge centers is explicitly considered. Further compelling evidence supporting an extended five

  15. Infrared Spectroscopy of CO Ro-vibrational Absorption Lines toward the Obscured AGN IRAS 08572+3915

    OpenAIRE

    Shirahata, Mai; Nakagawa, Takao; Usuda, Tomonori; Goto, Miwa; Suto, Hiroshi; Geballe, T. R.

    2012-01-01

    We present high-resolution spectroscopy of gaseous CO absorption in the fundamental ro-vibrational band toward the heavily obscured active galactic nucleus (AGN) IRAS 08572+3915. We have detected absorption lines up to highly excited rotational levels (J 200 km s-1) of which is due to blueshifted (-160 km s-1) gas at a temperature of ~ 270 K absorbing at velocities as high as -400 km s-1. A much weaker but even warmer (~ 700 K) component, which is highly redshifted (+100 km s-1), is also dete...

  16. Effects of cations and cholesterol with sphingomyelin membranes investigated by high-resolution broadband sum frequency vibrational spectroscopy

    Science.gov (United States)

    Zhang, Zhen; Feng, Rong-juan; Li, Yi-yi; Liu, Ming-hua; Guo, Yuan

    2017-08-01

    Sphingomyelin(SM) is specifically enriched in the plasma membrane of mammalian cells. Its molecular structure is compose by N-acyl-Derythro-sphingosylphosphorylcholine. The function of the SM related to membrane signaling and protein trafficking are relied on the interactions of the SM, cations, cholesterol and proteins. In this report, the interaction of three different nature SMs, cations and cholesterol at air/aqueous interfaces studied by high-resolution broadband sum frequency vibrational spectroscopy, respectively. Our results shed lights on understanding the relationship between SMs monolayer, cholesterol and Cations.

  17. Hypothalamic metabolic compartmentation during appetite regulation as revealed by magnetic resonance imaging and spectroscopy methods

    Directory of Open Access Journals (Sweden)

    Blanca eLizarbe

    2013-06-01

    Full Text Available We review the role of neuroglial compartmentation and transcellular neurotransmitter cycling during hypothalamic appetite regulation as detected by Magnetic Resonance Imaging (MRI and Spectroscopy (MRS methods. We address first the neurochemical basis of neuroendocrine regulation in the hypothalamus and the orexigenic and anorexigenic feed-back loops that control appetite. Then we examine the main Magnetic Resonance Imaging and Spectroscopy strategies that have been used to investigate appetite regulation. Manganese enhanced magnetic resonance imaging (MEMRI, Blood oxygenation level dependent contrast (BOLD and Diffusion weighted magnetic resonance imaging (DWI have revealed Mn2+accumulations, augmented oxygen consumptions and astrocytic swelling in the hypothalamus under fasting conditions, respectively. High field 1H magnetic resonance in vivo, showed increased hypothalamic myo-inositol concentrations as compared to other cerebral structures. 1H and 13C high resolution magic angle spinning (HRMAS revealed increased neuroglial oxidative and glycolytic metabolism, as well as increased hypothalamic glutamatergic and GABAergic neurotransmissions under orexigenic stimulation. We propose here an integrative interpretation of all these findings suggesting that the neuroendocrine regulation of appetite is supported by important ionic and metabolic transcellular fluxes which begin at the tripartite orexigenic clefts and become extended spatially in the hypothalamus through astrocytic networks, becoming eventually MRI and MRS detectable.

  18. Neutron resonance spectroscopy on 113Cd to En=15 keV

    Science.gov (United States)

    Frankle, C. M.; Sharapov, E. I.; Popov, Yu. P.; Harvey, J. A.; Hill, N. W.; Weston, L. W.

    1994-12-01

    The results of a study of the compound nucleus 114Cd by neutron time-of-flight spectroscopy methods are presented. Targets of both natural cadmium and cadmium enriched in the 113 isotope were used. The neutron total capture and neutron transmission were both measured. A total of 275 new resonances were located. In addition, 102 other resonances which were previously known but not assigned to a particular cadmium isotope were definitively assigned to 113Cd. Resonance parameters E0 and gΓn were obtained for both newly identified and previously known resonances. Of the 437 resonances now known in 113Cd, we identify 104 of them as l=1 based on their small widths. Strength functions and level spacings are obtained for both l=0 and l=1 resonances. Comparisons of the data with Porter-Thomas reduced width distributions, Wigner nearest neighbor spacing distributions, and the Dyson-Metha Δ3 statistic are given. The linear correlation coefficient between adjacent spacings is also discussed. The spectroscopic information obtained is of importance for planning and interpretation of parity violation measurements on the p-wave resonances of 113Cd.

  19. First on-line results from the CRIS (Collinear Resonant Ionisation Spectroscopy) beam line at ISOLDE

    Energy Technology Data Exchange (ETDEWEB)

    Procter, T. J., E-mail: thomas.procter@postgrad.manchester.ac.uk; Flanagan, K. T. [University of Manchester (United Kingdom); Collaboration: CRIS Collaboration

    2013-04-15

    The CRIS (Collinear Resonant Ionisation Spectroscopy) experiment at the on-line isotope separator facility, ISOLDE, CERN, has been constructed for high-sensitivity laser spectroscopy measurements on radioactive isotopes. The technique determines the magnetic dipole and electric quadrupole moments, nuclear spin and changes in mean-square charge radii of exotic nuclei via measurement of their hyperfine structures and isotope shifts. In November 2011 the first on-line run was performed using the CRIS beam line, when the hyperfine structure of {sup 207}Fr was successfully measured. This paper will describe the technique and experimental setup of CRIS and present the results from the first on-line experiment.

  20. Theoretical analysis of a resonant quartz-enhanced photoacoustic spectroscopy sensor

    Science.gov (United States)

    Aoust, Guillaume; Levy, Raphael; Raybaut, Myriam; Godard, Antoine; Melkonian, Jean-Michel; Lefebvre, Michel

    2017-02-01

    In this paper, we report the first analytical model for quartz-enhanced photoacoustic spectroscopy in combination with an acoustic resonator. A generalized fundamental equation is proposed to model the photoacoustic effect, taking into account the coupling between the tuning fork and the surrounding fluid. The analytical signal-to-noise ratio is derived, yielding a direct physical insight with respect to the system design. Experimental behaviors are very well reproduced, and numerical finite elements methods are implemented to successfully confirm the relevance of our approach. We also provide a detailed explanation of the coupling dynamics between the quartz tuning fork and the acoustically resonant tube.

  1. The Collinear Resonance Ionization Spectroscopy (CRIS) experimental setup at CERN-ISOLDE

    Science.gov (United States)

    Cocolios, T. E.; Al Suradi, H. H.; Billowes, J.; Budinčević, I.; de Groote, R. P.; De Schepper, S.; Fedosseev, V. N.; Flanagan, K. T.; Franchoo, S.; Garcia Ruiz, R. F.; Heylen, H.; Le Blanc, F.; Lynch, K. M.; Marsh, B. A.; Mason, P. J. R.; Neyens, G.; Papuga, J.; Procter, T. J.; Rajabali, M. M.; Rossel, R. E.; Rothe, S.; Simpson, G. S.; Smith, A. J.; Strashnov, I.; Stroke, H. H.; Verney, D.; Walker, P. M.; Wendt, K. D. A.; Wood, R. T.

    2013-12-01

    The CRIS setup at CERN-ISOLDE is a laser spectroscopy experiment dedicated to the high-resolution study of the spin, hyperfine structure and isotope shift of radioactive nuclei with low production rates (a few per second). It combines the Doppler-free resolution of the in-flight collinear geometry with the high detection efficiency of resonant ionisation. A recent commissioning campaign has demonstrated a 1% experimental efficiency, and as low as a 0.001% non-resonant ionisation. The current status of the experiment and its recent achievements with beams of francium isotopes are reported. The first identified systematic effects are discussed.

  2. Monitoring temozolomide treatment of low-grade glioma with proton magnetic resonance spectroscopy

    DEFF Research Database (Denmark)

    Murphy, P. S.; Viviers, L; Abson, C

    2004-01-01

    Assessment of low-grade glioma treatment response remains as much of a challenge as the treatment itself. Proton magnetic resonance spectroscopy ((1)H-MRS) and imaging were incorporated into a study of patients receiving temozolomide therapy for low-grade glioma in order to evaluate and monitor...... tumour metabolite and volume changes during treatment. Patients (n=12) received oral temozolomide (200 mg m(-2) day(-1)) over 5 days on a 28-day cycle for 12 cycles. Response assessment included baseline and three-monthly magnetic resonance imaging studies (pretreatment, 3, 6, 9 and 12 months) assessing...

  3. Applying nonlinear resonant ultrasound spectroscopy to improving thermal damage assessment in concrete.

    Science.gov (United States)

    Payan, C; Garnier, V; Moysan, J; Johnson, P A

    2007-04-01

    Nonlinear resonant ultrasound spectroscopy (NRUS) consists of evaluating one or more resonant frequency peak shifts while increasing excitation amplitude. NRUS exhibits high sensitivity to global damage in a large group of materials. Most studies conducted to date are aimed at interrogating the mechanical damage influence on the nonlinear response, applying bending, or longitudinal modes. The sensitivity of NRUS using longitudinal modes and the comparison of the results with a classical linear method to monitor progressive thermal damage (isotropic) of concrete are studied in this paper. In addition, feasibility and sensitivity of applying shear modes for the NRUS method are explored.

  4. Observation of ballistic transport in double-barrier resonant-tunneling structures by electroluminescence spectroscopy

    Science.gov (United States)

    Teissier, R.; Cockburn, J. W.; Buckle, P. D.; Skolnick, M. S.; Finley, J. J.; Grey, R.; Hill, G.; Pate, M. A.

    1994-08-01

    We report a direct observation by electroluminescence (EL) spectroscopy of ballistic-electron transport in double-barrier resonant-tunneling GaAs/AlxGa1-xAs p-i-n diodes. The samples studied contain two confined electron states (e1 and e2) and consequently two resonances in the current versus bias characteristic. When biased for electron tunneling through e2, an analysis of EL intensities permits a quantitative determination of the ratio (1:16 and 1:203 for the two samples studied) of the ballistic current flowing directly through e2 to the current flowing sequentially through e1.

  5. Resonance Raman spectroscopy for human cancer detection of key molecules with clinical diagnosis

    Science.gov (United States)

    Zhou, Yan; Liu, Cheng-hui; Li, Jiyou; Zhou, Lixin; He, Jingsheng; Sun, Yi; Pu, Yang; Zhu, Ke; Liu, Yulong; Li, Qingbo; Cheng, Gangge; Alfano, Robert R.

    2013-03-01

    Resonance Raman (RR) has the potential to reveal the differences between cancerous and normal breast and brain tissues in vitro. This differences caused by the changes of specific biomolecules in the tissues were displayed in resonance enhanced of vibrational fingerprints. It observed that the changes of reduced collagen contents and the number of methyl may show the sub-methylation of DNA in cancer cells. Statistical theoretical models of Bayesian, principal component analysis (PCA) and support vector machine (SVM) were used for distinguishing cancer from normal based on the RR spectral data of breast and meninges tissues yielding the diagnostic sensitivity of 80% and 90.9%, and specificity of 100% and 100%, respectively. The results demonstrated that the RR spectroscopic technique could be applied as clinical optical pathology tool with a high accuracy and reliability.

  6. Billion-Fold Enhancement in Sensitivity of Nuclear Magnetic Resonance Spectroscopy for Magnesium Ions in Solution

    CERN Document Server

    Gottberg, Alexander; Kowalska, Magdalena; Bissell, Mark L; Arcisauskaite, Vaida; Blaum, Klaus; Helmke, Alexander; Johnston, Karl; Kreim, Kim; Larsen, Flemming H; Neugart, Rainer; Neyens, Gerda; Garcia Ruiz, Ronald F; Szunyogh, Daniel; Thulstrup, Peter W; Yordanov, Deyan T; Hemmingsen, Lars

    2014-01-01

    β-nuclear magnetic resonance (NMR) spectroscopy is highly sensitive compared to conventional NMR spectroscopy, and may be applied for several elements across the periodic table. β-NMR has previously been successfully applied in the fields of nuclear and solid-state physics. In this work, β-NMR is applied, for the first time, to record an NMR spectrum for a species in solution. 31Mg β-NMR spectra are measured for as few as 107 magnesium ions in ionic liquid (EMIM-Ac) within minutes, as a prototypical test case. Resonances are observed at 3882.9 and 3887.2 kHz in an external field of 0.3 T. The key achievement of the current work is to demonstrate that β-NMR is applicable for the analysis of species in solution, and thus represents a novel spectroscopic technique for use in general chemistry and potentially in biochemistry.

  7. Capturing inhomogeneous broadening of the -CN stretch vibration in a Langmuir monolayer with high-resolution spectra and ultrafast vibrational dynamics in sum-frequency generation vibrational spectroscopy (SFG-VS)

    Energy Technology Data Exchange (ETDEWEB)

    Velarde Ruiz Esparza, Luis A.; Wang, Hongfei

    2013-08-28

    Even though in principle the frequency-domain and time-domain spectroscopic measurement should generate identical information for a given molecular system, inhomogeneous character of surface vibrations in the sum-frequency generation vibrational spectroscopy (SFG-VS) studies has only been studied with the time-domain SFGVS by mapping the decay of the vibrational polarization using ultrafast lasers, due to the lack of SFG vibrational spectra with high enough spectral resolution and accurate enough line shape. Here with recently developed high-resolution broadband SFG-VS (HR-BB-SFG-VS) we show that the inhomogeneous line shape can be obtained in the frequency-domain, for the anchoring CN stretch of the 4-n-octyl-4'-cyanobiphenyl (8CB) Langmuir monolayer at the air-water interface, and that an excellent agreement with the time-domain SFG free-induction-decay (FID) results can be established. We found that the 8CB CN stretch spectrum consists of a single peak centered at 2234.00 + * 0.01 cm-1 with a total line width of 10.9 + - 0.3 cm-1 at half maximum. The Lorentzian contribution accounts only for 4:7 + -0:4 cm-1 to this width and the Gaussian (inhomogeneous) broadening for as much as 8:1+*0:2 cm-1. Polarization analysis of the -CN spectra showed that the -CN group is tilted 57 + - 2 degrees from the surface normal. The large heterogeneity in the -CN spectrum is tentatively attributed to the -CN group interactions with the interfacial water molecules penetrated/accomodated into the 8CB monolayer, a unique phenomenon for the nCB Langmuir monolayers reported previously.

  8. ROLE OF MAGNETIC RESONANCE SPECTROSCOPY IN INTRACRANIAL LESIONS- A STUDY OF 75 CASES

    Directory of Open Access Journals (Sweden)

    Rajendra N. Solank

    2017-10-01

    Full Text Available BACKGROUND Our study have shown the role of MR spectroscopy in lesions whenever results are equivocal or non-conclusive even on MRI. MR spectroscopy can differentiate the lesions, particularly intracranial lesions on the basis of various metabolites. The aims of this study is to diagnose the intracranial lesions and to show the advantage of MR spectroscopy over the conventional MRI, to differentiate the neoplastic from non-neoplastic lesion, to prove the reliability of MR spectroscopy in identifying the different grades of glioma with histopathological correlation as well as to differentiate recurrent tumour from post-operative changes or radiation necrosis. MATERIALS AND METHODS During the period of August 2009 to July 2011, a prospective study of 75 patients was carried out at Department of Radiodiagnosis, Civil Hospital and BJ Medical College, Ahmedabad, Gujarat. MRI was performed on 1.5 Tesla MR scanner (GE HDXT using dedicated head coil. Conventional MR imaging was performed followed by MR spectroscopy using point resolved spectroscopy. After deciding the region of interest voxel was kept and 2D multivoxel proton spectroscopy (TR- 1000 msec, TE- 144 msec, voxel size 20 x 20 mm or single voxel proton spectroscopy (TR- 1500 msec, TE- 35 msec, voxel size 20 x 20 mm was performed and spectra obtained. RESULTS In the present study of 75 patients, the maximum number of patients were between 31 to 50 years of age. The approximate ratio of male: female was 2: 1. In our study sensitivity, specificity, positive predictive value, negative predictive value of MRI are 89%, 87%, 87% and 89% respectively and of MRI + MRS are 100%, 97%, 97% and 100% respectively in tumours. CONCLUSION MRS (Magnetic Resonance Spectroscopy is a non-invasive imaging technique that studies the chemical activity in the brain and detects the presence of certain chemical substances. Through this imaging technique, images and graphs of the brain can be obtained.

  9. Minipig Model of Huntington's Disease: H-1 Magnetic Resonance Spectroscopy of the Brain

    Czech Academy of Sciences Publication Activity Database

    Jozefovičová, M.; Herynek, V.; Jírů, F.; Dezortová, M.; Juhásová, Jana; Juhás, Štefan; Motlík, Jan; Hájek, M.

    2016-01-01

    Roč. 65, č. 1 (2016), s. 155-163 ISSN 0862-8408 R&D Projects: GA TA ČR(CZ) TA01011466; GA MŠk(CZ) 7F14308; GA MŠk ED2.1.00/03.0124 Institutional support: RVO:67985904 Keywords : Huntington´s disease * minipigs * magnetic resonance spectroscopy Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 1.461, year: 2016

  10. Real-time assessment of Krebs cycle metabolism using hyperpolarized 13C magnetic resonance spectroscopy

    OpenAIRE

    Schroeder, Marie A.; Atherton, Helen J; Ball, Daniel R; Cole, Mark A; Heather, Lisa C; Griffin, Julian L.; Clarke, Kieran; Radda, George K.; Tyler, Damian J

    2009-01-01

    The Krebs cycle plays a fundamental role in cardiac energy production and is often implicated in the energetic imbalance characteristic of heart disease. In this study, we measured Krebs cycle flux in real time in perfused rat hearts using hyperpolarized magnetic resonance spectroscopy (MRS). [2-13C]Pyruvate was hyperpolarized and infused into isolated perfused hearts in both healthy and postischemic metabolic states. We followed the enzymatic conversion of pyruvate to lactate, acetylcarnitin...

  11. Optimization of metabolite detection by quantum mechanics simulations in magnetic resonance spectroscopy

    OpenAIRE

    Gambarota, Giulio

    2016-01-01

    International audience; Magnetic resonance spectroscopy (MRS) is a well established modality for investigating tissue metabolism in vivo. In recent years, many efforts by the scientific community have been directed towards the improvement of metabolite detection and quantitation.Quantum mechanics simulations allow for investigations of the MR signal behaviour of metabolites; thus, they provide an essential tool in the optimization of metabolite detection.In this review, we will examine quantu...

  12. In vivo 1H-magnetic resonance spectroscopy study of the attentional networks in autism

    OpenAIRE

    Bernardi, Silvia; Anagnostou, Evdokia; Shen, Jun; Kolevzon, Alexander; Buxbaum, Joseph D.; Hollander, Eric; Hof, Patrick R.; Fan, Jin

    2010-01-01

    Attentional dysfunction is one of the most consistent findings in individuals with autism spectrum disorders (ASD). However, the significance of such findings for the pathophysiology of autism is unclear. In this study, we investigated cellular neurochemistry with proton magnetic resonance spectroscopy imaging (1H-MRS) in brain regions associated with networks subserving alerting, orienting, and executive control of attention in patients with ASD. Concentrations of cerebral N-acetyl-aspartate...

  13. Optimally designed narrowband guided-mode resonance reflectance filters for mid-infrared spectroscopy

    OpenAIRE

    Liu, Jui-Nung; Schulmerich, Matthew V.; Bhargava, Rohit; Cunningham, Brian T.

    2011-01-01

    An alternative to the well-established Fourier transform infrared (FT-IR) spectrometry, termed discrete frequency infrared (DFIR) spectrometry, has recently been proposed. This approach uses narrowband mid-infrared reflectance filters based on guided-mode resonance (GMR) in waveguide gratings, but filters designed and fabricated have not attained the spectral selectivity (≤ 32 cm−1) commonly employed for measurements of condensed matter using FT-IR spectroscopy. With the incorporation of disp...

  14. Sum Frequency Generation Vibrational Spectroscopy of Adsorbed Amino Acids, Peptides and Proteins of Hydrophilic and Hydrophobic Solid-Water Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Holinga IV, George Joseph [Univ. of California, Berkeley, CA (United States)

    2010-09-01

    Sum frequency generation (SFG) vibrational spectroscopy was used to investigate the interfacial properties of several amino acids, peptides, and proteins adsorbed at the hydrophilic polystyrene solid-liquid and the hydrophobic silica solid-liquid interfaces. The influence of experimental geometry on the sensitivity and resolution of the SFG vibrational spectroscopy technique was investigated both theoretically and experimentally. SFG was implemented to investigate the adsorption and organization of eight individual amino acids at model hydrophilic and hydrophobic surfaces under physiological conditions. Biointerface studies were conducted using a combination of SFG and quartz crystal microbalance (QCM) comparing the interfacial structure and concentration of two amino acids and their corresponding homopeptides at two model liquid-solid interfaces as a function of their concentration in aqueous solutions. The influence of temperature, concentration, equilibration time, and electrical bias on the extent of adsorption and interfacial structure of biomolecules were explored at the liquid-solid interface via QCM and SFG. QCM was utilized to quantify the biological activity of heparin functionalized surfaces. A novel optical parametric amplifier was developed and utilized in SFG experiments to investigate the secondary structure of an adsorbed model peptide at the solid-liquid interface.

  15. Vibrational spectroscopy of triacetone triperoxide (TATP): Anharmonic fundamentals, overtones and combination bands

    Science.gov (United States)

    Brauer, Brina; Dubnikova, Faina; Zeiri, Yehuda; Kosloff, Ronnie; Gerber, R. Benny

    2008-12-01

    The vibrational spectrum of triacetone triperoxide (TATP) is studied by the correlation-corrected vibrational self-consistent field (CC-VSCF) method which incorporates anharmonic effects. Fundamental, overtone, and combination band frequencies are obtained by using a potential based on the PM3 method and yielding the same harmonic frequencies as DFT/cc-pVDZ calculations. Fundamentals and overtones are also studied with anharmonic single-mode (without coupling) DFT/cc-pVDZ calculations. Average deviations from experiment are similar for all methods: 2.1-2.5%. Groups of degenerate vibrations form regions of numerous combination bands with low intensity: the 5600-5800 cm -1 region contains ca. 70 overtones and combinations of CH stretches. Anharmonic interactions are analyzed.

  16. Vibrational dynamics (IR, Raman, NRVS) and DFT study of new antitumor tetranuclearstannoxanecluster, Sn(IV)$-$oxo$-${di$-$o$-$vanillin} dimethyl dichloride

    Energy Technology Data Exchange (ETDEWEB)

    Arjmand, F. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry; Sharma, S. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry; Usman, M. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry; Leu, B. M. [Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Hu, M. Y. [Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Toupet, L. [Univ. de Rennes, Rennes (France). Inst. de Physique de Rennes; Gosztola, David J. [Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Tabassum, S. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry

    2016-06-21

    The vibrational dynamics of a newly synthesized tetrastannoxane was characterized with a combination of experimental (Raman, IR and tin-based nuclear resonance vibrational spectroscopy) and computational (DFT/B3LYP) methods, with an emphasis on the vibrations of the tin sites. The cytotoxic activity revealed a significant regression selectively against the human pancreatic cell lines.

  17. Determination of elastic modulus for hollow spherical shells via resonant ultrasound spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Xiaojun [Institute of Modern Physics, Fudan University, Shanghai 200433 (China); Research Center of Laser Fusion, CAEP, Mianyang 621900 (China); Tang, Xing; Wang, Zongwei [Research Center of Laser Fusion, CAEP, Mianyang 621900 (China); Chen, Qian; Qian, Menglu [Institute of Acoustic, Tongji University, Shanghai 200092 (China); Meng, Jie [Research Center of Laser Fusion, CAEP, Mianyang 621900 (China); Tang, Yongjian [Institute of Modern Physics, Fudan University, Shanghai 200433 (China); Research Center of Laser Fusion, CAEP, Mianyang 621900 (China); Shen, Hao [Institute of Modern Physics, Fudan University, Shanghai 200433 (China); Gao, Dangzhong, E-mail: dgaocn@163.com [Research Center of Laser Fusion, CAEP, Mianyang 621900 (China)

    2017-04-15

    Highlights: • The axisymmetric frequency equation of an isotropic hollow two-layer sphere is deduced by three dimension elasticity theory and global matrix method. • The simulated results demonstrate that the natural frequencies of a hollow sphere are more strongly dependent on Young’s modulus than Poisson's ratio. • The Young’s moduli of polymer capsules with an sub-millimeter inner radius are measured accurately with an uncertainty of ∼10%. - Abstract: The elastic property of a capsule is one of the essential parameters both in engineering applications and scientific understanding of material nature in inertial confinement fusion (ICF) experiments. The axisymmetric frequency equation of an isotropic hollow two-layer sphere is deduced by three dimension elasticity theory and global matrix method, and a combined resonant ultrasound spectroscopy(RUS), which consists of a piezoelectric-based resonant ultrasound spectroscopy(PZT-RUS) and a laser-based resonant ultrasound spectroscopy(LRUS), is developed for determining the elastic modulus of capsule. To understand the behavior of natural frequencies varying with elastic properties, the dependence of natural frequencies on Young’s modulus and Poisson’s ratio are calculated numerically. Some representative polymer capsules are measured using PZT-RUS and LRUS. Based on the theoretical and experimental results, the Young’s moduli of these capsules are measured accurately with an uncertainty of ∼10%.

  18. Phosphorous31 magnetic resonance spectroscopy after total sleep deprivation in healthy adult men.

    Science.gov (United States)

    Dorsey, Cynthia M; Lukas, Scott E; Moore, Constance M; Tartarini, Wendy L; Parow, Aimee M; Villafuerte, Rosemond A; Renshaw, Perry F

    2003-08-01

    To investigate chemical changes in the brains of healthy adults after sleep deprivation and recovery sleep, using phosphorous magnetic resonance spectroscopy. Three consecutive nights (baseline, sleep deprivation, recovery) were spent in the laboratory. Objective sleep measures were assessed on the baseline and recovery nights using polysomnography. Phosphorous magnetic resonance spectroscopy scans took place beginning at 7 am to 8 am on the morning after each of the 3 nights. Sleep laboratory in a private psychiatric teaching hospital. Eleven healthy young men. Following a baseline night of sleep, subjects underwent a night of total sleep deprivation, which involved supervision to ensure the absence of sleep but was not polysomnographically monitored. No significant changes in any measure of brain chemistry were observed the morning after a night of total sleep deprivation. However, after the recovery night, significant increases in total and beta-nucleoside triphosphate and decreases in phospholipid catabolism, measured by an increase in the concentration of glycerylphosphorylcholine, were observed. Chemical changes paralleled some changes in objective sleep measures. Significant chemical changes in the brain were observed following recovery sleep after 1 night of total sleep deprivation. The specific process underlying these changes is unclear due to the large brain region sampled in this exploratory study, but changes may reflect sleep inertia or some aspect of the homeostatic sleep mechanism that underlies the depletion and restoration of sleep. Phosphorous magnetic resonance spectroscopy is a technique that may be of value in further exploration of such sleep-wake functions.

  19. Orientations of nonlocal vibrational modes from combined experimental and theoretical sum frequency spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Chase, Hilary M.; Chen, Shunli; Fu, Li; Upshur, Mary Alice; Rudshteyn, Benjamin; Thomson, Regan J.; Wang, Hong-Fei; Batista, Victor S.; Geiger, Franz M.

    2017-09-01

    Inferring molecular orientations from vibrational sum frequency generation (SFG) spectra is challenging in polarization combinations that result in low signal intensities, or when the local point group symmetry approximation fails. While combining experiments with density functional theory (DFT) could overcome this problem, the scope of the combined method has yet to be established. Here, we assess its feasibility of determining the distributions of molecular orientations for one monobasic ester, two epoxides and three alcohols at the vapor/fused silica interface. We find that molecular orientations of nonlocal vibrational modes cannot be determined using polarization-resolved SFG measurements alone.

  20. Complementary Vibrational Spectroscopy Investigations of Iron and Iron-Bearing Minerals (Invited)

    Science.gov (United States)

    Murphy, C. A.; Antonangeli, D.; Fiquet, G.; Fei, Y.; Alatas, A.; Dera, P. K.

    2013-12-01

    The high-pressure elastic and thermodynamic properties of iron have been extensively studied because iron is thought to be the main constituent in Earth's core, along with ~5 to 10 wt% nickel and some light elements. In particular, nuclear resonant inelastic x-ray scattering (NRIXS) is an isotope-selective technique that has been used to investigate the vibrational properties of 57Fe at high-pressure via its measured phonon density of states (DOS) [e.g., 1]. For example, the low-energy region of a material's phonon DOS is proportional to its Debye sound velocity (vD), which reflects an average of its compressional (vP) and shear (vS) sound velocities, weighted more heavily towards vS [2]. In order to separate the compressional and shear components of vD, one often relies on established equations of state (EOS) which, in the case of iron, diverge above 100 GPa [e.g., 3; 4]. In turn, such uncertainties are propagated into iron's sound velocities--particularly vP--at pressures approaching those of Earth's core. Here we demonstrate how the combination of NRIXS and high-energy resolution inelastic x-ray scattering (HERIX) data allows for the determination of both vP and vS, independent of an EOS. In particular, we used NRIXS and HERIX to probe the total phonon DOS and points along the longitudinal acoustic phonon branch, respectively, of pure iron loaded into similarly prepared diamond anvil cells, up to a pressure of 171 GPa at 300 K [1; 5]. Experiments were performed at the Advanced Photon Source and European Synchrotron Radiation Facility, where sample volumes (densities) were also measured with in-situ x-ray diffraction. Using established NRIXS and HERIX fitting procedures, we determined iron's density-dependent vD and vP, respectively, accounting for mass effects in the former parameter using a harmonic oscillator model. The combination of these datasets [1; 5] provides a new tight constraint on the density-dependent compressional and shear sound velocities of iron

  1. Vibrational cooling dynamics of a [FeFe]-hydrogenase mimic probed by time-resolved infrared spectroscopy.

    Science.gov (United States)

    Caplins, Benjamin W; Lomont, Justin P; Nguyen, Son C; Harris, Charles B

    2014-12-11

    Picosecond time-resolved infrared spectroscopy (TRIR) was performed for the first time on a dithiolate bridged binuclear iron(I) hexacarbonyl complex ([Fe₂(μ-bdt)(CO)₆], bdt = benzene-1,2-dithiolate) which is a structural mimic of the active site of the [FeFe]-hydrogenase enzyme. As these model active sites are increasingly being studied for their potential in photocatalytic systems for hydrogen production, understanding their excited and ground state dynamics is critical. In n-heptane, absorption of 400 nm light causes carbonyl loss with low quantum yield (<10%), while the majority (ca. 90%) of the parent complex is regenerated with biexponential kinetics (τ₁ = 21 ps and τ₂ = 134 ps). In order to understand the mechanism of picosecond bleach recovery, a series of UV-pump TRIR experiments were performed in different solvents. The long time decay (τ₂) of the transient spectra is seen to change substantially as a function of solvent, from 95 ps in THF to 262 ps in CCl₄. Broadband IR-pump TRIR experiments were performed for comparison. The measured vibrational lifetimes (T₁(avg)) of the carbonyl stretches were found to be in excellent correspondence to the observed τ₂ decays in the UV-pump experiments, signifying that vibrationally excited carbonyl stretches are responsible for the observed longtime decays. The fast spectral evolution (τ₁) was determined to be due to vibrational cooling of low frequency modes anharmonically coupled to the carbonyl stretches that were excited after electronic internal conversion. The results show that cooling of both low and high frequency vibrational modes on the electronic ground state give rise to the observed picosecond TRIR transient spectra of this compound, without the need to invoke electronically excited states.

  2. Segmentation of brain tumor images using in vivo spectroscopy, relaxometry and diffusometry by magnetic resonance

    Energy Technology Data Exchange (ETDEWEB)

    Martin L, M. [Universidad Central de Venezuela, A.P. 47586, Caracas 1041-A (Venezuela)

    2006-07-01

    A new methodology is developed for the segmentation of brain tumor images using information obtained by different magnetic resonance techniques such as in vivo spectroscopy, relaxometry and diffusometry. In vivo spectroscopy is used as a sort of virtual biopsy to characterize the different tissue types present in the lesion (active tumor, necrotic tissue or edema and normal or non-affected tissue). Due to the fact that in vivo spectroscopy information lacks the spatial resolution for treatment considerations, this information has to be combined or fused with images obtained by relaxometry and diffusometry with excellent spatial resolution. Some segmentation schemes are presented and discussed, using the high spatial resolution techniques individually or combined. The results show that segmentation done in this way is highly reliable for the application of future therapies such as radiosurgery or radiotherapy. (Author)

  3. Far off-resonance laser frequency stabilization using multipass cells in Faraday rotation spectroscopy.

    Science.gov (United States)

    Quan, Wei; Li, Yang; Li, Rujie; Shang, Huining; Fang, Zishan; Qin, Jie; Wan, Shuangai

    2016-04-01

    We propose a far off-resonance laser frequency stabilization method by using multipass cells in Rb Faraday rotation spectroscopy. Based on the detuning equation, if multipass cells with several meters optical path length are used in the conventional Faraday spectroscopy, the detuning of the lock point can be extended much further from the alkali metal resonance. A plate beam splitter was used to generate two different Faraday signals at the same time. The transmitted optical path length was L=50  mm and the reflected optical path length was 2L=100  mm. When the optical path length doubled, the detuning of the lock points moved further away from the atomic resonance. The temperature dependence of the detuning of the lock point was also analyzed. A temperature-insensitive lock point was found near resonance when the cell temperature was between 110°C and 130°C. We achieved an rms fluctuation of 0.9 MHz/23 h at a detuning of 0.5 GHz. A frequency drift of 16 MHz/h at a detuning of -5.6  GHz and 4 MHz/h at a detuning of -5.2  GHz were also obtained for the transmitted and reflected light Faraday signal.

  4. Evidence for cooperative vibrational relaxation of the NH-, OH-, and OD-stretching modes in hydrogen-bonded liquids using infrared pump-probe spectroscopy.

    Science.gov (United States)

    Shaw, D J; Panman, M R; Woutersen, S

    2009-11-27

    Vibrational energy relaxation of the NH-, OH-, and OD-stretching modes in hydrogen-bonded liquids has been investigated by means of infrared pump-probe spectroscopy. The relaxation rates have been determined both in neat liquids and in isotopic mixtures with systematically varied isotope fractions. In all liquids, the vibrational relaxation rate increases as the isotope fraction is increased and reaches a maximum in the neat liquid. The dependence of the relaxation rate on the isotope fraction suggests a relaxation channel in which the vibrational energy is partitioned between accepting modes of two neighboring molecules.

  5. Analysis of the detection materials as resonant pads for attaching the measuring arm of the interferometer when sensing mechanical vibrations

    Science.gov (United States)

    Nedoma, Jan; Fajkus, Marcel; Martinek, Radek; Zboril, Ondrej; Bednarek, Lukas; Novak, Martin; Witas, Karel; Vasinek, Vladimir

    2017-05-01

    Fiber-optic sensors (FOS), today among the most widespread measuring sensors and during various types of measuring, are irreplaceable. Among the distinctive features include immunity to electromagnetic interference, passivity regarding power supply and high sensitivity. One of the representatives FOS is the interferometric sensors working on the principle of interference of light. Authors of this article focused on the analysis of the detection material as resonant pads for attaching the measuring arm of the interferometer when sensing mechanical vibrations (low frequencies). A typical example is the use of interferometer sensors in automobile traffic while sensing a vibration response from the roadway while passing the cars. For analysis was used sensor with Mach-Zehnder interferometer. Defined were different detection materials about different size and thickness. We analyzed the influence on the sensitivity (amplitude response) of the interferometer. Based on the results we have defined the best material for sensing mechanical vibrations. The signal was processed by applications created in LabView development environment. The results were verified by repeated testing in laboratory conditions.

  6. Vibrational spectroscopy of SnBr4 and CCl4 using Lie algebraic ...

    Indian Academy of Sciences (India)

    U(4) algebra. The U(4) model takes the rotation and the vibration into account simultaneously but becomes complex when the number of atoms in the molecules becomes larger than four. After 1981, there is a rapid progress in this field. Iachello et al [3,4] have proposed U(4) algebra to calculate the stretching and bending vi ...

  7. Stochastic resonance energy harvesting for a rotating shaft subject to random and periodic vibrations: influence of potential function asymmetry and frequency sweep

    Science.gov (United States)

    Kim, Hongjip; Che Tai, Wei; Zhou, Shengxi; Zuo, Lei

    2017-11-01

    Stochastic resonance is referred to as a physical phenomenon that is manifest in nonlinear systems whereby a weak periodic signal can be significantly amplified with the aid of inherent noise or vice versa. In this paper, stochastic resonance is considered to harvest energy from two typical vibrations in rotating shafts: random whirl vibration and periodic stick-slip vibration. Stick-slip vibrations impose a constant offset in centrifugal force and distort the potential function of the harvester, leading to potential function asymmetry. A numerical analysis based on a finite element method was conducted to investigate stochastic resonance with potential function asymmetry. Simulation results revealed that a harvester with symmetric potential function generates seven times higher power than that with asymmetric potential function. Furthermore, a frequency-sweep analysis also showed that stochastic resonance has hysteretic behavior, resulting in frequency difference between up-sweep and down-sweep excitations. An electromagnetic energy harvesting system was constructed to experimentally verify the numerical analysis. In contrast to traditional stochastic resonance harvesters, the proposed harvester uses magnetic force to compensate the offset in the centrifugal force. System identification was performed to obtain the parameters needed in the numerical analysis. With the identified parameters, the numerical simulations showed good agreement with the experiment results with around 10% error, which verified the effect of potential function asymmetry and frequency sweep excitation condition on stochastic resonance. Finally, attributed to compensating the centrifugal force offset, the proposed harvester generated nearly three times more open-circuit output voltage than its traditional counterpart.

  8. Wind Induced Vibration Control and Energy Harvesting of Electromagnetic Resonant Shunt Tuned Mass-Damper-Inerter for Building Structures

    Directory of Open Access Journals (Sweden)

    Yifan Luo

    2017-01-01

    Full Text Available This paper proposes a novel inerter-based dynamic vibration absorber, namely, electromagnetic resonant shunt tuned mass-damper-inerter (ERS-TMDI. To obtain the performances of the ERS-TMDI, the combined ERS-TMDI and a single degree of freedom system are introduced. H2 criteria performances of the ERS-TMDI are introduced in comparison with the classical tuned mass-damper (TMD, the electromagnetic resonant shunt series TMDs (ERS-TMDs, and series-type double-mass TMDs with the aim to minimize structure damage and simultaneously harvest energy under random wind excitation. The closed form solutions, including the mechanical tuning ratio, the electrical damping ratio, the electrical tuning ratio, and the electromagnetic mechanical coupling coefficient, are obtained. It is shown that the ERS-TMDI is superior to the classical TMD, ERS-TMDs, and series-type double-mass TMDs systems for protection from structure damage. Meanwhile, in the time domain, a case study of Taipei 101 tower is presented to demonstrate the dual functions of vibration suppression and energy harvesting based on the simulation fluctuating wind series, which is generated by the inverse fast Fourier transform method. The effectiveness and robustness of ERS-TMDI in the frequency and time domain are illustrated.

  9. High field electron paramagnetic resonance spectroscopy under ultrahigh vacuum conditions—A multipurpose machine to study paramagnetic species on well defined single crystal surfaces

    Science.gov (United States)

    Rocker, J.; Cornu, D.; Kieseritzky, E.; Seiler, A.; Bondarchuk, O.; Hänsel-Ziegler, W.; Risse, T.; Freund, H.-J.

    2014-08-01

    A new ultrahigh vacuum (UHV) electron paramagnetic resonance (EPR) spectrometer operating at 94 GHz to investigate paramagnetic centers on single crystal surfaces is described. It is particularly designed to study paramagnetic centers on well-defined model catalysts using epitaxial thin oxide films grown on metal single crystals. The EPR setup is based on a commercial Bruker E600 spectrometer, which is adapted to ultrahigh vacuum conditions using a home made Fabry Perot resonator. The key idea of the resonator is to use the planar metal single crystal required to grow the single crystalline oxide films as one of the mirrors of the resonator. EPR spectroscopy is solely sensitive to paramagnetic species, which are typically minority species in such a system. Hence, additional experimental characterization tools are required to allow for a comprehensive investigation of the surface. The apparatus includes a preparation chamber hosting equipment, which is required to prepare supported model catalysts. In addition, surface characterization tools such as low energy electron diffraction (LEED)/Auger spectroscopy, temperature programmed desorption (TPD), and infrared reflection absorption spectroscopy (IRAS) are available to characterize the surfaces. A second chamber used to perform EPR spectroscopy at 94 GHz has a room temperature scanning tunneling microscope attached to it, which allows for real space structural characterization. The heart of the UHV adaptation of the EPR experiment is the sealing of the Fabry-Perot resonator against atmosphere. To this end it is possible to use a thin sapphire window glued to the backside of the coupling orifice of the Fabry Perot resonator. With the help of a variety of stabilization measures reducing vibrations as well as thermal drift it is possible to accumulate data for a time span, which is for low temperature measurements only limited by the amount of liquid helium. Test measurements show that the system can detect paramagnetic

  10. High field electron paramagnetic resonance spectroscopy under ultrahigh vacuum conditions—A multipurpose machine to study paramagnetic species on well defined single crystal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Rocker, J.; Cornu, D.; Kieseritzky, E.; Hänsel-Ziegler, W.; Freund, H.-J. [Fritz-Haber-Institut der MPG, Faradayweg 4-6, 14195 Berlin (Germany); Seiler, A. [Fritz-Haber-Institut der MPG, Faradayweg 4-6, 14195 Berlin (Germany); Laboratorium für Applikationen der Synchrotronstrahlung, KIT Campus Süd, Kaiserstr. 12, 76131 Karlsruhe (Germany); Bondarchuk, O. [Fritz-Haber-Institut der MPG, Faradayweg 4-6, 14195 Berlin (Germany); CIC energiGUNE, Parque Tecnologico, C/Albert Einstein 48, CP 01510 Minano (Alava) (Spain); Risse, T., E-mail: risse@chemie.fu-berlin.de [Fritz-Haber-Institut der MPG, Faradayweg 4-6, 14195 Berlin (Germany); Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin (Germany)

    2014-08-01

    A new ultrahigh vacuum (UHV) electron paramagnetic resonance (EPR) spectrometer operating at 94 GHz to investigate paramagnetic centers on single crystal surfaces is described. It is particularly designed to study paramagnetic centers on well-defined model catalysts using epitaxial thin oxide films grown on metal single crystals. The EPR setup is based on a commercial Bruker E600 spectrometer, which is adapted to ultrahigh vacuum conditions using a home made Fabry Perot resonator. The key idea of the resonator is to use the planar metal single crystal required to grow the single crystalline oxide films as one of the mirrors of the resonator. EPR spectroscopy is solely sensitive to paramagnetic species, which are typically minority species in such a system. Hence, additional experimental characterization tools are required to allow for a comprehensive investigation of the surface. The apparatus includes a preparation chamber hosting equipment, which is required to prepare supported model catalysts. In addition, surface characterization tools such as low energy electron diffraction (LEED)/Auger spectroscopy, temperature programmed desorption (TPD), and infrared reflection absorption spectroscopy (IRAS) are available to characterize the surfaces. A second chamber used to perform EPR spectroscopy at 94 GHz has a room temperature scanning tunneling microscope attached to it, which allows for real space structural characterization. The heart of the UHV adaptation of the EPR experiment is the sealing of the Fabry-Perot resonator against atmosphere. To this end it is possible to use a thin sapphire window glued to the backside of the coupling orifice of the Fabry Perot resonator. With the help of a variety of stabilization measures reducing vibrations as well as thermal drift it is possible to accumulate data for a time span, which is for low temperature measurements only limited by the amount of liquid helium. Test measurements show that the system can detect paramagnetic

  11. Modeling the Dynamic Response of a Carbon-Fiber-Reinforced Plate at Resonant Vibrations Considering the Internal Friction in the Material and the External Aerodynamic Damping

    Science.gov (United States)

    Paimushin, V. N.; Firsov, V. A.; Shishkin, V. M.

    2017-09-01

    The frequency dependence for the dynamic elastic modulus of a Porcher 3692 CFRP at frequencies to 112.5 Hz is obtained from an experimental study on damped flexural vibrations of vertical cantilevered test specimens. A finite-element technique is developed for modeling the dynamic response of a long cantilevered carbon-fiber-plastic plate at resonant flexural vibrations according to the first vibration mode with account of internal damping, aerodynamic drag forces, and the frequency-dependent dynamic elastic modulus of the material. The damping properties of the plate are determined by the logarithmic decrement, which depends on the vibration amplitude of its free edge. Numerical experiments were carried out, which confirmed the accuracy of the technique. It is shown that the logarithmic decrement of the plate in the range of medium and high vibration amplitudes depends mainly on the aerodynamic drag forces.

  12. Holographic-Interferometric Studies On The Damped Axially Symmetric Resonant Vibrations Of A Finite Isotropic Cylinder

    Science.gov (United States)

    Rendl, J.; Rohler, R.; Sieger, C.

    1983-12-01

    To get quantitative information about principal aspects of the near-field propagation of sound in bone conduction, model experiments were performed with transparent silicon rubber as a vibrating material. Using the transparent silicon rubber instead of the bone itself made it possible to measure amplitudes and phases on interior planes of a solid medium of finite extent. To this end several holographic techniques were employed, among them speckle interferometry for analysing in-plane vibrations. A theory was developed which describes the basic features of wave propagation and shows the influence of the viscosity of the material on propagation behaviour. The application of the results on pracitcal audiometry will be discussed.

  13. Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Slenkamp, Karla M.; Lynch, Michael S.; Van Kuiken, Benjamin E.; Brookes, Jennifer F.; Bannan, Caitlin C.; Daifuku, Stephanie L.; Khalil, Munira, E-mail: mkhalil@chem.washington.edu [Department of Chemistry, University of Washington, Box 351700, Seattle, Washington 98195 (United States)

    2014-02-28

    Using polarization-selective two-dimensional infrared (2D IR) spectroscopy, we measure anharmonic couplings and angles between the transition dipole moments of the four cyanide stretching (ν{sub CN}) vibrations found in [(NH{sub 3}){sub 5}Ru{sup III}NCFe{sup II}(CN){sub 5}]{sup −} (FeRu) dissolved in D{sub 2}O and formamide and [(NC){sub 5}Fe{sup II}CNPt{sup IV}(NH{sub 3}){sub 4}NCFe{sup II}(CN){sub 5}]{sup 4−} (FePtFe) dissolved in D{sub 2}O. These cyanide-bridged transition metal complexes serve as model systems for studying the role of high frequency vibrational modes in ultrafast photoinduced charge transfer reactions. Here, we focus on the spectroscopy of the ν{sub CN} modes in the electronic ground state. The FTIR spectra of the ν{sub CN} modes of the bimetallic and trimetallic systems are strikingly different in terms of frequencies, amplitudes, and lineshapes. The experimental 2D IR spectra of FeRu and FePtFe and their fits reveal a set of weakly coupled anharmonic ν{sub CN} modes. The vibrational mode anharmonicities of the individual ν{sub CN} modes range from 14 to 28 cm{sup −1}. The mixed-mode anharmonicities range from 2 to 14 cm{sup −1}. In general, the bridging ν{sub CN} mode is most weakly coupled to the radial ν{sub CN} mode, which involves the terminal CN ligands. Measurement of the relative transition dipole moments of the four ν{sub CN} modes reveal that the FeRu molecule is almost linear in solution when dissolved in formamide, but it assumes a bent geometry when dissolved in D{sub 2}O. The ν{sub CN} modes are modelled as bilinearly coupled anharmonic oscillators with an average coupling constant of 6 cm{sup −1}. This study elucidates the role of the solvent in modulating the molecular geometry and the anharmonic vibrational couplings between the ν{sub CN} modes in cyanide-bridged transition metal mixed valence complexes.

  14. Localized one-dimensional single voxel magnetic resonance spectroscopy without J coupling modulations.

    Science.gov (United States)

    Lin, Yanqin; Lin, Liangjie; Wei, Zhiliang; Zhong, Jianhui; Chen, Zhong

    2016-12-01

    To acquire single voxel localized one-dimensional 1 H magnetic resonance spectroscopy (MRS) without J coupling modulations, free from amplitude and phase distortions. A pulse sequence, named PRESSIR, is developed for volume localized MRS without J modulations at arbitrary echo time (TE). The J coupling evolution is suppressed by the J-refocused module that uses a 90° pulse at the midpoint of a double spin echo. The localization performance of the PRESSIR sequence was tested with a two-compartment phantom. The proposed sequence shows similar voxel localization accuracy as PRESS. Both PRESSIR and PRESS sequences were performed on MRS brain phantom and pig brain tissue. PRESS spectra suffer from amplitude and phase distortions due to J modulations, especially under moderate and long TEs, while PRESSIR spectra are almost free from distortions. The PRESSIR sequence proposed herein enables the acquisition of single voxel in-phase MRS within a single scan. It allows an enhanced signal intensity of J coupling metabolites and reducing undesired broad resonances with short T2s while suppressing J modulations. Moreover, it provides an approach for direct measurement of nonoverlapping J coupling peaks and of transverse relaxation times T2s. Magn Reson Med 76:1661-1667, 2016. © 2015 International Society for Magnetic Resonance in Medicine. © 2015 International Society for Magnetic Resonance in Medicine.

  15. Magnetic resonance imaging and {sup 1}H-magnetic resonance spectroscopy in amyotrophic lateral sclerosis

    Energy Technology Data Exchange (ETDEWEB)

    Sarchielli, P.; Gallai, V. [Neurological Clinic, Policlinico Monte Luce, Perugia (Italy); Pelliccioli, G.P.; Chiarini, P. [Dept. of Neuroradiology, Azienda Ospedaliera, Perugia (Italy); Tarducci, R.; Presciutti, O.; Gobbi, G. [Dept. of Medical Physics, Azienda Ospedaliera, Perugia (Italy)

    2001-03-01

    We aimed to increase confidence in the combined use of MRI and proton MR spectroscopy ({sup 1}H-MRS) in diagnosis of amyotrophic lateral sclerosis (ALS). We investigated 12 patients with ALS, seven definite and five probable, taking into account clinical measures of motor neuron function. On T2-weighted images we found high signal in the corticospinal tract in six and low signal in the primary motor cortex in seven of the 12 patients. Atrophy of the precentral gyrus was apparent in all the patients apart from one with probable ALS. Absolute quantification of cerebral metabolites using {sup 1}H-MRS demonstrated a significantly lower mean concentration of N-acetylaspartate (NAA) in the precentral gyrus of patients with probable and definite ALS (8.5 {+-} 0.62) than in control subjects (10.4 {+-} 0.71; P < 0.001). NAA concentration in primary motor cortex correlated with Norris scale scores (r = 0.30; P < 0.0001) but not with the ALS Functional Rating Scale score or disease duration. Significantly lower levels of NAA were detected in patients with low signal in the motor cortex than in those without (P < 0.01). Mean choline (Cho) and creatine (Cr) values did not differ between patients with ALS and controls. (orig.)

  16. Acoustic determination of cracks in welded joints. [by resonant structural vibration measurements

    Science.gov (United States)

    Baltanoiu, M.; Criciotoiu, E.

    1974-01-01

    The acoustic analysis method permits detection of any cracks that might take place and their manner of propagation. The study deals with the cracks produced in experiments to determine the welding technology for a welded gray cast iron workpiece by using piezoelectric transducers to determine vibration acceleration.

  17. Resonant passive–active vibration absorber with integrated force feedback control

    DEFF Research Database (Denmark)

    Høgsberg, Jan Becker; Brodersen, Mark Laier; Krenk, Steen

    2016-01-01

    A general format of a two-terminal vibration absorber is constructed by placing a passive unit in series with a hybrid unit, composed of an active actuator in parallel with a second passive element. The displacement of the active actuator is controlled by an integrated feedback control with the d...

  18. Vibration-Based Method Developed to Detect Cracks in Rotors During Acceleration Through Resonance

    Science.gov (United States)

    Sawicki, Jerzy T.; Baaklini, George Y.; Gyekenyesi, Andrew L.

    2004-01-01

    In recent years, there has been an increasing interest in developing rotating machinery shaft crack-detection methodologies and online techniques. Shaft crack problems present a significant safety and loss hazard in nearly every application of modern turbomachinery. In many cases, the rotors of modern machines are rapidly accelerated from rest to operating speed, to reduce the excessive vibrations at the critical speeds. The vibration monitoring during startup or shutdown has been receiving growing attention (ref. 1), especially for machines such as aircraft engines, which are subjected to frequent starts and stops, as well as high speeds and acceleration rates. It has been recognized that the presence of angular acceleration strongly affects the rotor's maximum response to unbalance and the speed at which it occurs. Unfortunately, conventional nondestructive evaluation (NDE) methods have unacceptable limits in terms of their application for online crack detection. Some of these techniques are time consuming and inconvenient for turbomachinery service testing. Almost all of these techniques require that the vicinity of the damage be known in advance, and they can provide only local information, with no indication of the structural strength at a component or system level. In addition, the effectiveness of these experimental techniques is affected by the high measurement noise levels existing in complex turbomachine structures. Therefore, the use of vibration monitoring along with vibration analysis has been receiving increasing attention.

  19. Full characterization of vibrational coherence in a porphyrin chromophore by two-dimensional electronic spectroscopy

    OpenAIRE

    Valduga de Almeida Camargo, Franco; Anderson, Harry; Meech, Steve; Heisler, Ismael

    2015-01-01

    In this work we present experimental and calculated two-dimensional electronic spectra for a 5,15-bisalkynyl porphyrin chromophore. The lowest energy electronic Qy transition couples mainly to a single 380 cm–1 vibrational mode. The two-dimensional electronic spectra reveal diagonal and cross peaks which oscillate as a function of population time. We analyze both the amplitude and phase distribution of this main vibronic transition as a function of excitation and detection frequencies. Even t...

  20. The Fourteenth International Meeting on Time-Resolved Vibrational Spectroscopy (TRVS XIV)

    Science.gov (United States)

    2010-02-03

    Sponsored by Infrared Systems Development and Infrared Associates Sunday, May 10, 2009      7:30 AM Breakfast 8:50 AM Opening ...solutes 10:20 AM C Artem A Bakulin Wayne Liang Thomas la Cour Do hydrophobic groups stabilize the water structure?. , , Jansen Douwe A Wiersma Huib... opening of a beta turn thioxopeptide 13 Joshua Lessing, Jongjin Kim, Kevin Jones, Ziad Ganim, and Andrei Tokmakoff, MIT Two dimensional vibrational