Reaction Coordinate Leading to H2 Production in [FeFe]-Hydrogenase Identified by Nuclear Resonance Vibrational Spectroscopy and Density Functional Theory.

Science.gov (United States)

Pelmenschikov, Vladimir; Birrell, James A; Pham, Cindy C; Mishra, Nakul; Wang, Hongxin; Sommer, Constanze; Reijerse, Edward; Richers, Casseday P; Tamasaku, Kenji; Yoda, Yoshitaka; Rauchfuss, Thomas B; Lubitz, Wolfgang; Cramer, Stephen P

2017-11-22

[FeFe]-hydrogenases are metalloenzymes that reversibly reduce protons to molecular hydrogen at exceptionally high rates. We have characterized the catalytically competent hydride state (H hyd ) in the [FeFe]-hydrogenases from both Chlamydomonas reinhardtii and Desulfovibrio desulfuricans using 57 Fe nuclear resonance vibrational spectroscopy (NRVS) and density functional theory (DFT). H/D exchange identified two Fe-H bending modes originating from the binuclear iron cofactor. DFT calculations show that these spectral features result from an iron-bound terminal hydride, and the Fe-H vibrational frequencies being highly dependent on interactions between the amine base of the catalytic cofactor with both hydride and the conserved cysteine terminating the proton transfer chain to the active site. The results indicate that H hyd is the catalytic state one step prior to H 2 formation. The observed vibrational spectrum, therefore, provides mechanistic insight into the reaction coordinate for H 2 bond formation by [FeFe]-hydrogenases.

Sub-terahertz resonance spectroscopy of biological macromolecules and cells

Science.gov (United States)

Globus, Tatiana; Moyer, Aaron; Gelmont, Boris; Khromova, Tatyana; Sizov, Igor; Ferrance, Jerome

2013-05-01

Recently we introduced a Sub-THz spectroscopic system for characterizing vibrational resonance features from biological materials. This new, continuous-wave, frequency-domain spectroscopic sensor operates at room temperature between 315 and 480 GHz with spectral resolution of at least 1 GHz and utilizes the source and detector components from Virginia Diode, Inc. In this work we present experimental results and interpretation of spectroscopic signatures from bacterial cells and their biological macromolecule structural components. Transmission and absorption spectra of the bacterial protein thioredoxin, DNA and lyophilized cells of Escherichia coli (E. coli), as well as spores of Bacillus subtillis and B. atrophaeus have been characterized. Experimental results for biomolecules are compared with absorption spectra calculated using molecular dynamics simulation, and confirm the underlying physics for resonance spectroscopy based on interactions between THz radiation and vibrational modes or groups of modes of atomic motions. Such interactions result in multiple intense and narrow specific resonances in transmission/absorption spectra from nano-gram samples with spectral line widths as small as 3 GHz. The results of this study indicate diverse relaxation dynamic mechanisms relevant to sub-THz vibrational spectroscopy, including long-lasting processes. We demonstrate that high sensitivity in resolved specific absorption fingerprints provides conditions for reliable detection, identification and discrimination capability, to the level of strains of the same bacteria, and for monitoring interactions between biomaterials and reagents in near real-time. Additionally, it creates the basis for the development of new types of advanced biological sensors through integrating the developed system with a microfluidic platform for biomaterial samples.

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. I. Theory for a dimer

Science.gov (United States)

Tiwari, Vivek; Peters, William K.; Jonas, David M.

2017-10-01

Non-adiabatic vibrational-electronic resonance in the excited electronic states of natural photosynthetic antennas drastically alters the adiabatic framework, in which electronic energy transfer has been conventionally studied, and suggests the possibility of exploiting non-adiabatic dynamics for directed energy transfer. Here, a generalized dimer model incorporates asymmetries between pigments, coupling to the environment, and the doubly excited state relevant for nonlinear spectroscopy. For this generalized dimer model, the vibrational tuning vector that drives energy transfer is derived and connected to decoherence between singly excited states. A correlation vector is connected to decoherence between the ground state and the doubly excited state. Optical decoherence between the ground and singly excited states involves linear combinations of the correlation and tuning vectors. Excitonic coupling modifies the tuning vector. The correlation and tuning vectors are not always orthogonal, and both can be asymmetric under pigment exchange, which affects energy transfer. For equal pigment vibrational frequencies, the nonadiabatic tuning vector becomes an anti-correlated delocalized linear combination of intramolecular vibrations of the two pigments, and the nonadiabatic energy transfer dynamics become separable. With exchange symmetry, the correlation and tuning vectors become delocalized intramolecular vibrations that are symmetric and antisymmetric under pigment exchange. Diabatic criteria for vibrational-excitonic resonance demonstrate that anti-correlated vibrations increase the range and speed of vibronically resonant energy transfer (the Golden Rule rate is a factor of 2 faster). A partial trace analysis shows that vibronic decoherence for a vibrational-excitonic resonance between two excitons is slower than their purely excitonic decoherence.

A Combined Probe-Molecule, Mössbauer, Nuclear Resonance Vibrational Spectroscopy, and Density Functional Theory Approach for Evaluation of Potential Iron Active Sites in an Oxygen Reduction Reaction Catalyst

Energy Technology Data Exchange (ETDEWEB)

Kneebone, Jared L. [Univ. of Rochester, Rochester, NY (United States); Daifuku, Stephanie L. [Univ. of Rochester, Rochester, NY (United States); Kehl, Jeffrey A. [Univ. of Rochester, Rochester, NY (United States); Wu, Gang [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chung, Hoon T. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hu, Michael Y. [Argonne National Lab. (ANL), Argonne, IL (United States); Alp, E. Ercan [Argonne National Lab. (ANL), Argonne, IL (United States); More, Karren L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Zelenay, Piotr [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Holby, Edward F. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Neidig, Michael L. [Univ. of Rochester, Rochester, NY (United States)

2017-07-06

While non-precious metal M-N-C (M = Fe or Co) catalysts have been developed that are effective for the oxygen reduction reaction in polymer electrolyte fuel cells, no consensus has yet been reached regarding the nature of the M sites in these heterogeneous catalysts that are responsible for reaction with dioxygen (O₂). While multiple studies have developed correlations between Fe distributions in as-prepared catalysts and ORR activity, the direct identification of sites reactive towards O₂ or O₂-analog molecules remains a significant challenge. In the present study, we demonstrate a new approach to identifying and characterizing potential Fe active sites in complex ORR catalysts that combines an effective probe molecule (NO_(g)) Mössbauer spectroscopy and nuclear resonance vibrational spectroscopy (NRVS) with density functional theory (DFT) calculations. Mössbauer spectroscopic studies demonstrate that NO_(g) treatment of electrochemically reduced PANI-57Fe-C leads to selective reaction with only a sub-set of the Fe species present. Nuclear resonance vibrational spectroscopic studies identified new Fe-ligand vibrations associated with the site reactive towards NO_(g). DFT calculations of vibrational properties of a small selection of previously proposed active site structures suggest that graphene zig-zag edge hosted Fe-N structures may be responsible for the observed vibrational behavior with NO_(g) probe molecules. Moreover, such sites are likely also reactive to O₂, possibly serving as the ORR active sites in the synthesized materials.

Monitoring of blood oxygenation in brain by resonance Raman spectroscopy

DEFF Research Database (Denmark)

Brazhe, Nadezda A; Thomsen, Kirsten; Lønstrup, Micael

2018-01-01

Blood oxygenation in cerebral vessels is an essential parameter to evaluate brain function and to investigate the coupling between local blood flow and neuronal activity. We apply resonance Raman spectroscopy in vivo to study hemoglobin oxygenation in cortex vessels of anesthetized ventilated mice....... We demonstrate that the pairs of Raman peaks at 1355 and1375 cm-1(symmetric vibrations of pyrrol half-rings in the heme molecule), 1552 and 1585 cm-1and 1602 and 1638 cm-1(vibrations of methine bridges in heme molecule) are reliable markers for quantitative estimation of the relative amount...

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.

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

Spectroscopy of vibrationally hot molecules: Hydrogen cyanide and acetylene

International Nuclear Information System (INIS)

Jonas, D.M.

1992-01-01

An efficient formula for calculating nuclear spin statistical weights is presented. New experimental methods to distinguish electric and magnetic multipole transitions are proposed and used to prove that the formaldehyde A - X 0-0 transition is a magnetic dipole transition. HIgh resolution vacuum ultraviolet studies of the A → X fluorescence excitation spectrum of hydrogen cyanide (HCN) have: (i) determined that only the (0,1,0) vibrational level of the HCN A-state has a sufficiently long fluorescence lifetime to be suitable for Stimulated Emission Pumping (SEP) studies; and (ii) measured the electric dipole moment of the A-state. Several transitions in the hydrogen cyanide A → X SEP spectrum are shown to be due to the axis-switching mechanism. From a Franck-Condon plot of the intensities and a comparison between sums of predicted rotational constants and sums of observed rotational constants, all of the remaining transitions in the SEP spectrum can be securly assigned. Two weak resonances; a 2:3 CH:CN stretch Fermi resonance and a 6:2 bend:CN stretch resonance appear in the SEP spectrum. Excitation of the CH stretching vibration is predicted and shown to be entirely absent, apart from resonances, in the HCN SEP spectrum. A → X SEP spectra of acetylene (HCCH) near E VIB = 7,000 cm -1 display a wealth of strong and fully assignable anharmonic resonances and forbidden rotational transitions. It is proved that Darling-Dennison resonance between the cis and trans bending vibrations is the crucial first step in a series of anharmonic resonances which can transfer nearly all the vibrational energy out of the initial CC stretch/trans-bend excitation at high vibrational energy. Secondary steps in the vibrational energy flow are vibrational-l-resonance and the '2345' Fermi resonance. For short times, the vibrational energy redistribution obeys very restrictive rules

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.

Pitchfork bifurcation and vibrational resonance in a fractional-order ...

Indian Academy of Sciences (India)

The fractional-order damping mainly determines the pattern of the vibrational resonance. There is a bifurcation point of the fractional order which, in the case of double-well potential, transforms vibrational resonance pattern from a single resonance to a double resonance, while in the case of single-well potential, transforms ...

Highly sensitive high resolution Raman spectroscopy using resonant ionization methods

International Nuclear Information System (INIS)

Owyoung, A.; Esherick, P.

1984-05-01

In recent years, the introduction of stimulated Raman methods has offered orders of magnitude improvement in spectral resolving power for gas phase Raman studies. Nevertheless, the inherent weakness of the Raman process suggests the need for significantly more sensitive techniques in Raman spectroscopy. In this we describe a new approach to this problem. Our new technique, which we call ionization-detected stimulated Raman spectroscopy (IDSRS), combines high-resolution SRS with highly-sensitive resonant laser ionization to achieve an increase in sensitivity of over three orders of magnitude. The excitation/detection process involves three sequential steps: (1) population of a vibrationally excited state via stimulated Raman pumping; (2) selective ionization of the vibrationally excited molecule with a tunable uv source; and (3) collection of the ionized species at biased electrodes where they are detected as current in an external circuit

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.

Vibrational Micro-Spectroscopy of Human Tissues Analysis: Review.

Science.gov (United States)

Bunaciu, Andrei A; Hoang, Vu Dang; Aboul-Enein, Hassan Y

2017-05-04

Vibrational spectroscopy (Infrared (IR) and Raman) and, in particular, micro-spectroscopy and micro-spectroscopic imaging have been used to characterize developmental changes in tissues, to monitor these changes in cell cultures and to detect disease and drug-induced modifications. The conventional methods for biochemical and histophatological tissue characterization necessitate complex and "time-consuming" sample manipulations and the results are rarely quantifiable. The spectroscopy of molecular vibrations using mid-IR or Raman techniques has been applied to samples of human tissue. This article reviews the application of these vibrational spectroscopic techniques for analysis of biological tissue published between 2005 and 2015.

Nonlinear Response of Vibrational Conveyers with Nonideal Vibration Exciter: Superharmonic and Subharmonic Resonance

Directory of Open Access Journals (Sweden)

H. Bayıroğlu

2012-01-01

Full Text Available Vibrational conveyers with a centrifugal vibration exciter transmit their load based on the jumping method. Common unbalanced-mass driver oscillates the trough. The motion is strictly related to the vibrational parameters. The transition over resonance of a vibratory system, excited by rotating unbalances, is important in terms of the maximum vibrational amplitude produced and the power demand on the drive for the crossover. The mechanical system is driven by the DC motor. In this study, the working ranges of oscillating shaking conveyers with nonideal vibration exciter have been analyzed analytically for superharmonic and subharmonic resonances by the method of multiple scales and numerically. The analytical results obtained in this study agree well with the numerical results.

Resonant vibrational energy transfer in ice Ih

Energy Technology Data Exchange (ETDEWEB)

Shi, L.; Li, F.; Skinner, J. L. [Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706 (United States)

2014-06-28

Fascinating anisotropy decay experiments have recently been performed on H{sub 2}O ice Ih by Timmer and Bakker [R. L. A. Timmer, and H. J. Bakker, J. Phys. Chem. A 114, 4148 (2010)]. The very fast decay (on the order of 100 fs) is indicative of resonant energy transfer between OH stretches on different molecules. Isotope dilution experiments with deuterium show a dramatic dependence on the hydrogen mole fraction, which confirms the energy transfer picture. Timmer and Bakker have interpreted the experiments with a Förster incoherent hopping model, finding that energy transfer within the first solvation shell dominates the relaxation process. We have developed a microscopic theory of vibrational spectroscopy of water and ice, and herein we use this theory to calculate the anisotropy decay in ice as a function of hydrogen mole fraction. We obtain very good agreement with experiment. Interpretation of our results shows that four nearest-neighbor acceptors dominate the energy transfer, and that while the incoherent hopping picture is qualitatively correct, vibrational energy transport is partially coherent on the relevant timescale.

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.

Characterizing millisecond intermediates in hemoproteins using rapid-freeze-quench resonance Raman spectroscopy.

Science.gov (United States)

Matsumura, Hirotoshi; Moënne-Loccoz, Pierre

2014-01-01

The combination of rapid freeze quenching (RFQ) with resonance Raman (RR) spectroscopy represents a unique tool with which to investigate the nature of short-lived intermediates formed during the enzymatic reactions of metalloproteins. Commercially available equipment allows trapping of intermediates within a millisecond to second time scale for low-temperature RR analysis resulting in the direct detection of metal-ligand vibrations and porphyrin skeletal vibrations in hemoproteins. This chapter briefly discusses RFQ-RR studies carried out previously in our laboratory and presents, as a practical example, protocols for the preparation of RFQ samples of the reaction of metmyoglobin with nitric oxide (NO) under anaerobic conditions. Also described are important controls and practical procedures for the analysis of these samples by low-temperature RR spectroscopy.

Free-vibration acoustic resonance of a nonlinear elastic bar

Science.gov (United States)

Tarumi, Ryuichi; Oshita, Yoshihito

2011-02-01

Free-vibration acoustic resonance of a one-dimensional nonlinear elastic bar was investigated by direct analysis in the calculus of variations. The Lagrangian density of the bar includes a cubic term of the deformation gradient, which is responsible for both geometric and constitutive nonlinearities. By expanding the deformation function into a complex Fourier series, we derived the action integral in an analytic form and evaluated its stationary conditions numerically with the Ritz method for the first three resonant vibration modes. This revealed that the bar shows the following prominent nonlinear features: (i) amplitude dependence of the resonance frequency; (ii) symmetry breaking in the vibration pattern; and (iii) excitation of the high-frequency mode around nodal-like points. Stability of the resonant vibrations was also addressed in terms of a convex condition on the strain energy density.

Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of p-chlorofluorobenzene

Science.gov (United States)

Tuttle, William D.; Gardner, Adrian M.; Wright, Timothy G.

2017-09-01

The S1 ← S0 (A˜1 B2 ← X˜1 A1) electronic transition of para-chlorofluorobenzene has been investigated using resonance-enhanced multiphoton ionization (REMPI) spectroscopy. Assignment of the vibrational structure has been achieved by comparison with corresponding spectra of related molecules, via quantum chemical calculations, and via shifts in bands between the spectra of the 35Cl and 37Cl isotopologues. In addition, we have also partially reassigned a previously-published spectrum of para-dichlorobenzene.

Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, Californial 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States)

2015-05-07

Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this paper, we present a theoretical formalism to demonstrate the slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. We also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions.

[Structure analysis of disease-related proteins using vibrational spectroscopy].

Science.gov (United States)

Hiramatsu, Hirotsugu

2014-01-01

Analyses of the structure and properties of identified pathogenic proteins are important for elucidating the molecular basis of diseases and in drug discovery research. Vibrational spectroscopy has advantages over other techniques in terms of sensitivity of detection of structural changes. Spectral analysis, however, is complicated because the spectrum involves a substantial amount of information. This article includes examples of structural analysis of disease-related proteins using vibrational spectroscopy in combination with additional techniques that facilitate data acquisition and analysis. Residue-specific conformation analysis of an amyloid fibril was conducted using IR absorption spectroscopy in combination with (13)C-isotope labeling, linear dichroism measurement, and analysis of amide I band features. We reveal a pH-dependent property of the interacting segment of an amyloidogenic protein, β2-microglobulin, which causes dialysis-related amyloidosis. We also reveal the molecular mechanisms underlying pH-dependent sugar-binding activity of human galectin-1, which is involved in cell adhesion, using spectroscopic techniques including UV resonance Raman spectroscopy. The decreased activity at acidic pH was attributed to a conformational change in the sugar-binding pocket caused by protonation of His52 (pKa 6.3) and the cation-π interaction between Trp68 and the protonated His44 (pKa 5.7). In addition, we show that the peak positions of the Raman bands of the C4=C5 stretching mode at approximately 1600 cm(-1) and the Nπ-C2-Nτ bending mode at approximately 1405 cm(-1) serve as markers of the His side-chain structure. The Raman signal was enhanced 12 fold using a vertical flow apparatus.

Vibrational spectroscopy: a clinical tool for cancer diagnostics.

Science.gov (United States)

Kendall, Catherine; Isabelle, Martin; Bazant-Hegemark, Florian; Hutchings, Joanne; Orr, Linda; Babrah, Jaspreet; Baker, Rebecca; Stone, Nicholas

2009-06-01

Vibrational spectroscopy techniques have demonstrated potential to provide non-destructive, rapid, clinically relevant diagnostic information. Early detection is the most important factor in the prevention of cancer. Raman and infrared spectroscopy enable the biochemical signatures from biological tissues to be extracted and analysed. In conjunction with advanced chemometrics such measurements can contribute to the diagnostic assessment of biological material. This paper also illustrates the complementary advantage of using Raman and FTIR spectroscopy technologies together. Clinical requirements are increasingly met by technological developments which show promise to become a clinical reality. This review summarises recent advances in vibrational spectroscopy and their impact on the diagnosis of cancer.

Probing the Vibrational Spectroscopy of the Deprotonated Thymine Radical by Photodetachment and State-Selective Autodetachment Photoelectron Spectroscopy via Dipole-Bound States

Science.gov (United States)

Huang, Dao-Ling; Zhu, Guo-Zhu; Wang, Lai-Sheng

2016-06-01

Deprotonated thymine can exist in two different forms, depending on which of its two N sites is deprotonated: N1[T-H]^- or N3[T-H]^-. Here we report a photodetachment study of the N1[T-H]^- isomer cooled in a cryogenic ion trap and the observation of an excited dipole-bound state. Eighteen vibrational levels of the dipole-bound state are observed, and its vibrational ground state is found to be 238 ± 5 wn below the detachment threshold of N1[T-H]^-. The electron affinity of the deprotonated thymine radical (N1[T-H]^.) is measured accruately to be 26 322 ± 5 wn (3.2635 ± 0.0006 eV). By tuning the detachment laser to the sixteen vibrational levels of the dipole-bound state that are above the detachment threshold, highly non-Franck-Condon resonant-enhanced photoelectron spectra are obtained due to state- and mode-selective vibrational autodetachment. Much richer vibrational information is obtained for the deprotonated thymine radical from the photodetachment and resonant-enhanced photoelectron spectroscopy. Eleven fundamental vibrational frequencies in the low-frequency regime are obtained for the N1[T-H]^. radical, including the two lowest-frequency internal rotational modes of the methyl group at 70 ± 8 wn and 92 ± 5 wn. D. L. Huang, H. T. Liu, C. G. Ning, G. Z. Zhu and L. S. Wang, Chem. Sci., 6, 3129-3138 (2015)

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))).

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.

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.

Circularly polarized infrared and visible sum-frequency-generation spectroscopy: Vibrational optical activity measurement

International Nuclear Information System (INIS)

Cheon, Sangheon; Cho, Minhaeng

2005-01-01

Vibrational optical activity spectroscopies utilizing either circularly polarized ir or circularly polarized visible beams were theoretically investigated by considering the infrared and visible sum-frequency-generation (IV-SFG) schemes. In addition to the purely electric dipole-allowed chiral component of the IV-SFG susceptibility, the polarizability-electric quadrupole hyperpolarizability term also contributes to the vibrationally resonant IV-SFG susceptibility. The circular-intensity-difference signal is shown to be determined by the interferences between the all-electric dipole-allowed chiral component and the polarizability-electric-dipole or electric-dipole-electric-quadrupole Raman optical activity tensor components. The circularly polarized SFG methods are shown to be potentially useful coherent spectroscopic tools for determining absolute configurations of chiral molecules in condensed phases

Characterization of bundled and individual triple-walled carbon nanotubes by resonant Raman spectroscopy.

Science.gov (United States)

Hirschmann, Thomas Ch; Araujo, Paulo T; Muramatsu, Hiroyuki; Zhang, Xu; Nielsch, Kornelius; Kim, Yoong Ahm; Dresselhaus, Mildred S

2013-03-26

The optical characterization of bundled and individual triple-walled carbon nanotubes was studied for the first time in detail by using resonant Raman spectroscopy. In our approach, the outer tube of a triple-walled carbon nanotube system protects the two inner tubes (or equivalently the inner double-walled carbon nanotube) from external environment interactions making them a partially isolated system. Following the spectral changes and line-widths of the radial breathing modes and G-band by performing laser energy dependent Raman spectroscopy, it is possible to extract important information as regards to the electronic and vibrational properties, tube diameters, wall-to-wall distances, radial breathing mode, and G-band resonance evolutions as well as high-curvature intertube interactions in isolated double- and triple-walled carbon nanotube systems.

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

DEFF Research Database (Denmark)

Machholm, Mette; Henriksen, Niels Engholm

2000-01-01

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...... of randomly oriented heteronuclear diatomic molecules can be obtained under simultaneous irradiation by a resonant and an off-resonant intense IR laser pulse: Molecules with one initial orientation will be vibrationally excited, while those with the opposite orientation will be at rest. The orientation-dependent...... distribution. (C) 2000 American Institute of Physics....

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.

Nonlinear resonance ultrasonic vibrations in Czochralski-silicon wafers

Science.gov (United States)

Ostapenko, S.; Tarasov, I.

2000-04-01

A resonance effect of generation of subharmonic acoustic vibrations is observed in as-grown, oxidized, and epitaxial silicon wafers. Ultrasonic vibrations were generated into a standard 200 mm Czochralski-silicon (Cz-Si) wafer using a circular ultrasound transducer with major frequency of the radial vibrations at about 26 kHz. By tuning frequency (f) of the transducer within a resonance curve, we observed a generation of intense f/2 subharmonic acoustic mode assigned as a "whistle." The whistle mode has a threshold amplitude behavior and narrow frequency band. The whistle is attributed to a nonlinear acoustic vibration of a silicon plate. It is demonstrated that characteristics of the whistle mode are sensitive to internal stress and can be used for quality control and in-line diagnostics of oxidized and epitaxial Cz-Si wafers.

Nanoantennas for surface enhanced infrared spectroscopy: Effects of interaction and higher order resonant excitations

Directory of Open Access Journals (Sweden)

J. Aizpurua

2011-09-01

Full Text Available The sensitivity in surface enhanced infrared spectroscopy (SEIRS strongly depends on where the resonant excitation is spectrally located compared to the molecular vibration that is to be enhanced. In this contribution, we study the effect of coupling in the electromagnetic properties of 2D gold nanorod arrays in the IR. We also study the SEIRS activity of higher order resonant excitations in long nanoantennas to identify polaritonic signals of a supporting SiO2 layer with nanometer thickness (3 nm on a silicon substrate.

A vibration energy harvesting device with bidirectional resonance frequency tunability

International Nuclear Information System (INIS)

Challa, Vinod R; Prasad, M G; Shi Yong; Fisher, Frank T

2008-01-01

Vibration energy harvesting is an attractive technique for potential powering of wireless sensors and low power devices. While the technique can be employed to harvest energy from vibrations and vibrating structures, a general requirement independent of the energy transfer mechanism is that the vibration energy harvesting device operate in resonance at the excitation frequency. Most energy harvesting devices developed to date are single resonance frequency based, and while recent efforts have been made to broaden the frequency range of energy harvesting devices, what is lacking is a robust tunable energy harvesting technique. In this paper, the design and testing of a resonance frequency tunable energy harvesting device using a magnetic force technique is presented. This technique enabled resonance tuning to ± 20% of the untuned resonant frequency. In particular, this magnetic-based approach enables either an increase or decrease in the tuned resonant frequency. A piezoelectric cantilever beam with a natural frequency of 26 Hz is used as the energy harvesting cantilever, which is successfully tuned over a frequency range of 22–32 Hz to enable a continuous power output 240–280 µW over the entire frequency range tested. A theoretical model using variable damping is presented, whose results agree closely with the experimental results. The magnetic force applied for resonance frequency tuning and its effect on damping and load resistance have been experimentally determined

Far-infrared vibrational modes of DNA components studied by terahertz time-domain spectroscopy

International Nuclear Information System (INIS)

Fischer, B M; Walther, M; Jepsen, P Uhd

2002-01-01

The far-infrared dielectric function of a wide range of organic molecules is dominated by vibrations involving a substantial fraction of the atoms forming the molecule and motion associated with intermolecular hydrogen bond vibrations. Due to their collective nature such modes are highly sensitive to the intra- and intermolecular structure and thus provide a unique fingerprint of the conformational state of the molecule and effects of its environment. We demonstrate the use of terahertz time-domain spectroscopy (THz-TDS) for recording the far-infrared (0.5-4.0 THz) dielectric function of the four nucleobases and corresponding nucleosides forming the building blocks of deoxyribose nucleic acid (DNA). We observe numerous distinct spectral features with large differences between the molecules in both frequency-dependent absorption coefficient and index of refraction. Assisted by results from density-functional calculations we interpret the origin of the observed resonances as vibrations of hydrogen bonds between the molecules

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.

Band Width of Acoustic Resonance Frequency Relatively Natural Frequency of Fuel Rod Vibration

Energy Technology Data Exchange (ETDEWEB)

Proskuryakov, Konstantin Nicolaevich; Moukhine, V.S.; Novikov, K.S.; Galivets, E.Yu. [MPEI - TU, 14, Krasnokazarmennaya str., Moscow, 111250 (Russian Federation)

2009-06-15

In flow induced vibrations the fluid flow is the energy source that causes vibration. Acoustic resonance in piping may lead to severe problems due to over-stressing of components or significant losses of efficiency. Steady oscillatory flow in NPP primary loop can be induced by the pulsating flow introduced by reactor circulating pump or may be set up by self-excitation. Dynamic forces generated by the turbulent flow of coolant in reactor cores cause fuel rods (FR) and fuel assembly (FA) to vibrate. Flow-induced FR and FA vibrations can generally be broken into three groups: large amplitude 'resonance type' vibrations, which can cause immediate rod failure or severe damage to the rod and its support structure, middle amplitude 'within bandwidth of resonance frequency type' vibrations responsible for more gradual wear and fatigue at the contact surface between the fuel cladding and rod support and small amplitude vibrations, 'out of bandwidth of resonance frequency type' responsible for permissible wear and fatigue at the contact surface between the fuel cladding and rod support. Ultimately, these vibration types can result in a cladding breach, and therefore must be accounted for in the thermal hydraulic design of FR and FA and reactor internals. In paper the technique of definition of quality factor (Q) of acoustic contour of the coolant is presented. The value of Q defines a range of frequencies of acoustic fluctuations of the coolant within which the resonance of oscillations of the structure and the coolant is realized. Method of evaluation of so called band width (BW) of acoustic resonance frequency is worked out and presented in the paper. BW characterises the range of the frequency of coolant pressure oscillations within which the frequency of coolant pressure oscillations matches the fuel assembly's natural frequency of vibration (its resonance frequency). Paper show the way of detuning acoustic resonance from natural

Two-dimensional infrared spectroscopy of vibrational polaritons.

Science.gov (United States)

Xiang, Bo; Ribeiro, Raphael F; Dunkelberger, Adam D; Wang, Jiaxi; Li, Yingmin; Simpkins, Blake S; Owrutsky, Jeffrey C; Yuen-Zhou, Joel; Xiong, Wei

2018-04-19

We report experimental 2D infrared (2D IR) spectra of coherent light-matter excitations--molecular vibrational polaritons. The application of advanced 2D IR spectroscopy to vibrational polaritons challenges and advances our understanding in both fields. First, the 2D IR spectra of polaritons differ drastically from free uncoupled excitations and a new interpretation is needed. Second, 2D IR uniquely resolves excitation of hybrid light-matter polaritons and unexpected dark states in a state-selective manner, revealing otherwise hidden interactions between them. Moreover, 2D IR signals highlight the impact of molecular anharmonicities which are applicable to virtually all molecular systems. A quantum-mechanical model is developed which incorporates both nuclear and electrical anharmonicities and provides the basis for interpreting this class of 2D IR spectra. This work lays the foundation for investigating phenomena of nonlinear photonics and chemistry of molecular vibrational polaritons which cannot be probed with traditional linear spectroscopy.

Sum frequency generation for surface vibrational spectroscopy

International Nuclear Information System (INIS)

Hunt, J.H.; Guyot-Sionnest, P.; Shen, Y.R.

1987-01-01

Surface vibrational spectroscopy is one of the best means for characterizing molecular adsorbates. For this reason, many techniques have been developed in the past. However, most of them suffer from poor sensitivity, low spectral and temporal resolution, and applications limited to vacuum solid interfaces. Recently, the second harmonic generation (SHG) technique was proved repeatedly to be a simple but versatile surface probe. It is highly sensitive and surface specific; it is also capable of achieving high temporal, spatial, and spectral resolution. Being an optical technique, it can be applied to any interface accessible by light. The only serious drawback is its lack of molecular selectivity. An obvious remedy is the extension of the technique to IR-visible sum frequency generation (SFG). Surface vibrational spectroscopy with submonolayer sensitivity is then possible using SFG with the help of a tunable IR laser. The authors report here an SFG measurement of the C-H stretch vibration of monolayers of molecules at air-solid and air-liquid interfaces

Laser Raman and resonance Raman spectroscopies of natural semiconductor mineral cinnabar, α-HgS, from various mines

International Nuclear Information System (INIS)

Gotoshia, Sergo V; Gotoshia, Lamara V

2008-01-01

Natural minerals α-HgS from various mines have been studied by laser Raman spectroscopy and resonance Raman spectroscopy. The crystals differ from each other in the content of selenium impurity, included in samples from some mines. Based on the Raman spectra and the factor-group analysis the classification of the first order phonons and then the comparison of the results with the results from other works were carried out. The Raman spectra analysis of minerals from various mines show the selenium impurity gap vibration at 203 cm -1 and 226 cm -1 frequencies, respectively. On the basis of statistical measurements of the Raman spectra one can conclude that impurity frequencies of α-HgS may be generally used for the identification of the mine. Resonance Raman scattering for pure minerals has been studied by a dye laser. Phonon resonance in the indirect semiconductor α-HgS is found to be far more intense than the indirect resonance detected until now in various semiconductors in the proximity of the first indirect band E g , for instance, in GaP. In our opinion, this may be conditioned by cinnabar band structure peculiarities. Low resonance has also been fixed in 'dirty' minerals at the spectral band frequency of 203 cm -1 characterizing gap vibration of isomorphic impurity Se in cinnabar

Nuclear resonance vibrational spectroscopy applied to [Fe(OEP)(NO)]: the vibrational assignments of five-coordinate ferrous heme-nitrosyls and implications for electronic structure.

Science.gov (United States)

Lehnert, Nicolai; Galinato, Mary Grace I; Paulat, Florian; Richter-Addo, George B; Sturhahn, Wolfgang; Xu, Nan; Zhao, Jiyong

2010-05-03

This study presents Nuclear Resonance Vibrational Spectroscopy (NRVS) data on the five-coordinate (5C) ferrous heme-nitrosyl complex [Fe(OEP)(NO)] (1, OEP(2-) = octaethylporphyrinato dianion) and the corresponding (15)N(18)O labeled complex. The obtained spectra identify two isotope sensitive features at 522 and 388 cm(-1), which shift to 508 and 381 cm(-1), respectively, upon isotope labeling. These features are assigned to the Fe-NO stretch nu(Fe-NO) and the in-plane Fe-N-O bending mode delta(ip)(Fe-N-O), the latter has been unambiguously assigned for the first time for 1. The obtained NRVS data were simulated using our quantum chemistry centered normal coordinate analysis (QCC-NCA). Since complex 1 can potentially exist in 12 different conformations involving the FeNO and peripheral ethyl orientations, extended density functional theory (DFT) calculations and QCC-NCA simulations were performed to determine how these conformations affect the NRVS properties of [Fe(OEP)NO]. These results show that the properties and force constants of the FeNO unit are hardly affected by the conformational changes involving the ethyl substituents. On the other hand, the NRVS-active porphyrin-based vibrations around 340-360, 300-320, and 250-270 cm(-1) are sensitive to the conformational changes. The spectroscopic changes observed in these regions are due to selective mechanical couplings of one component of E(u)-type (in ideal D(4h) symmetry) porphyrin-based vibrations with the in-plane Fe-N-O bending mode. This leads to the observed variations in Fe(OEP) core mode energies and NRVS intensities without affecting the properties of the FeNO unit. The QCC-NCA simulated NRVS spectra of 1 show excellent agreement with experiment, and indicate that conformer F is likely present in the samples of this complex investigated here. The observed porphyrin-based vibrations in the NRVS spectra of 1 are also assigned based on the QCC-NCA results. The obtained force constants of the Fe-NO and N

Resonance Raman spectroscopy of amicyanin, a blue copper protein from Paracoccus denitrificans

International Nuclear Information System (INIS)

Sharma, K.D.; Loehr, T.M.; Sanders-Loehr, J.; Husain, M.; Davidson, V.L.

1988-01-01

The copper binding site of amicyanin from Paracoccus denitrificans has been examined by resonance Raman spectroscopy. The pattern of vibrational modes is clearly similar to those of the blue copper proteins azurin and plastocyanin. Intense resonance-enhanced peaks are observed at 377, 392, and 430 cm-1 as well as weaker overtones and combination bands in the high frequency region. Most of the peaks below 500 cm-1 shift 0.5-1.5 cm-1 to lower energy when the protein is exposed to D 2 O. Based on the pattern of conserved amino acids, the axial type EPR spectrum, and the resonance Raman spectrum, it is proposed that the copper binding site in amicyanin contains a Cu(II) ion in a distorted trigonal planar geometry with one cysteine and two histidine ligands and an axial methionine ligand at a considerably longer distance. Furthermore, the presence of multiple intense Raman peaks in the 400 cm-1 region which are sensitive to deuterium substitution leads to the conclusion that the Cu-S stretch is coupled with internal ligand vibrational modes and that the sulfur of the cysteine ligand is likely to be hydrogen-bonded to the polypeptide backbone

Highly Resolved Sub-Terahertz Vibrational Spectroscopy of Biological Macromolecules and Bacteria Cells

Science.gov (United States)

2016-07-01

HIGHLY RESOLVED SUB-TERAHERTZ VIBRATIONAL SPECTROSCOPY OF BIOLOGICAL MACROMOLECULES AND BACTERIA CELLS ECBC...SUBTITLE Highly Resolved Sub-Terahertz Vibrational Spectroscopy of Biological Macromolecules and Bacteria Cells 5a. CONTRACT NUMBER W911SR-14-P...22 4.3 Bacteria THz Study

Bony vibration stimulation test combined with magnetic resonance imaging. Can discography be replaced?

Science.gov (United States)

Yrjämä, M; Tervonen, O; Kurunlahti, M; Vanharanta, H

1997-04-01

The results of two noninvasive methods, magnetic resonance imaging and a bony vibration test, were compared with discographic pain provocation findings. To evaluate whether the combination of magnetic resonance imaging and vibration pain provocation tests could be used to replace discography in low back pain diagnostics. Magnetic resonance imaging gives a wealth of visual information on anatomic changes of the spine with often unknown clinical significance. Discographic examination of the spine is still the only widely accepted diagnostic method that can relate the pathoanatomic changes to the patient's clinical pain. Internal anular rupture has been shown to be one of the sources of back pain. The bony vibration test of the spinal processes has been shown correlate well with discographic pain provocation tests in cases of internal anular rupture. The three lowest lumbar discs of 33 patients with back pain were examined by means of magnetic resonance imaging and a bony vibration stimulation test, and the results were compared with those from computed tomography-discography. In cases of intradiscal magnetic resonance imaging findings, the vibration provocation test showed a sensitivity of 0.88 and a specificity of 0.50 compared with the discographic pain provocation test. If the patients with previous back surgery were excluded, the specificity was 0.75. In the cases of total anular rupture, the sensitivity was 0.50, and the specificity was 0.33. The combination of the two noninvasive methods, vibration stimulation and magnetic resonance imaging, gives more information on the origin of the back pain than magnetic resonance imaging alone. The pathoanatomic changes seen in magnetic resonance imaging can be correlated with the patient's disorder more reliably using the vibration provocation test in the cases of partial anular ruptures. The use of discography can be limited mostly to cases with total anular ruptures detected by magnetic resonance imaging.

Radiofrequency/infrared double resonance spectroscopy of the HD+ ion

International Nuclear Information System (INIS)

Carrington, Alan; McNab, I.R.; Montgomerie, C.A.

1989-01-01

We describe a double resonance technique for obtaining radiofrequency spectra of the HD + ion in vibration-rotation levels close to the dissociation limit. Infrared transitions are driven by Doppler tuning an HD + ion beam into resonance with a carbon dioxide infrared laser, and are detected by measuring H + fragment ions produced by electric field dissociation of the upper vibration-rotation level. Radiofrequency transitions between nuclear hyperfine components of the lower vibration-rotation level are then detected through resonant increases in the H + fragment ion current. The high spectroscopic resolution obtained, and the ability to measure magnetic dipole hyperfine transitions, will enable the hyperfine constants to be determined accurately. (author)

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.

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:

Resonant vibration control of wind turbine blades

DEFF Research Database (Denmark)

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

2010-01-01

. 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.......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...... formulation accounts for arbitrary mass density distributions, general elastic crosssection properties and geometric stiffness effects due to internal stresses. A compact, linear formulation for aerodynamic forces with associated stiffness and damping terms is established and added to the structural model...

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.

Recommendations concerning magnetic resonance spectroscopy

International Nuclear Information System (INIS)

1986-01-01

In medicine the technique of nuclear magnetic resonance (NMR) is applied in the form of in vivo nuclear magnetic resonance spectroscopy (MRS). In vivo MRS can be carried out non-invasively. The committee of the Dutch Health Council briefly discusses the qualities and potentialities of the nuclei that will probably be used in future clinical spectroscopy: 31 P, 13 C, 1 H (and possibly 19 F and 23 Na). The committee discusses several possibilities of combining imaging and spectroscopy. The imaging of nuclei other than protons is also possible with MRS. Potential applications are considered in oncology, cardiology, neurology and hepatology. (Auth.)

Vibrational spectrum of the K-590 intermediate in the bacteriorhodopsin photocycle at room temperature: picosecond time-resolved resonance coherent anti-Raman spectroscopy

Science.gov (United States)

Ujj, L.; Jäger, F.; Popp, A.; Atkinson, G. H.

1996-12-01

The vibrational spectrum of the K-590 intermediate, thought to contribute significantly to the energy storage and transduction mechanism in the bacteriorhodopsin (BR) photocycle, is measured at room temperature using picosecond time-resolved resonance coherent anti-Stokes Raman scattering (PTR/CARS). The room-temperature BR photocycle is initiated by the 3 ps, 570 nm excitation of the ground-state species, BR-570, prepared in both H 2O and D 2O suspensions of BR. PTR/CARS data, recorded 50 ps after BR-570 excitation, at which time only BR-570 and K-590 are present, have an excellent S/N which provides a significantly more detailed view of the K-590 vibrational degrees of freedom than previously available. Two picosecond (6 ps FWHM) laser pulses, ω1 (633.4 nm) and ωS (675-700 nm), are used to record PTR/CARS data via electronic resonance enhancement in both BR-570 and K-590, each of which contains a distinct retinal structure (assigned as 13- rans, 15- anti, 13- cis, respectively). To obtain the vibrational spectrum of K-590 separately, the PTR/CARS spectra from the mixture of isomeric retinals is quantitatively analyzed in terms of third-order susceptibility ( η(3)) relationships. PTR/CARS spectra of K-590 recorded from both H 2O and D 2O suspensions of BR are compared with the analogous vibrational data obtained via spontaneous resonance Raman (RR) scattering at both low (77 K) and room temperature. Analyses of these vibrational spectra identify temperature-dependent effects and changes assignable to the substitution of deuterium at the Schiff-base nitrogen not previously reported.

Vibrations of bioionic liquids by ab initio molecular dynamics and vibrational spectroscopy.

Science.gov (United States)

Tanzi, Luana; Benassi, Paola; Nardone, Michele; Ramondo, Fabio

2014-12-26

Density functional theory and vibrational spectroscopy are used to investigate a class of bioionic liquids consisting of a choline cation and carboxylate anions. Through quantum mechanical studies of motionless ion pairs and molecular dynamics of small portions of the liquid, we have characterized important structural features of the ionic liquid. Hydrogen bonding produces stable ion pairs in the liquid and induces vibrational features of the carboxylate groups comparable with experimental results. Infrared and Raman spectra of liquids have been measured, and main bands have been assigned on the basis of theoretical spectra.

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: https://www.ias.ac.in/article/fulltext/reso/009/01/0034-0049. Keywords.

Scientific opportunities in nuclear resonance spectroscopy from source-driven revolution

Energy Technology Data Exchange (ETDEWEB)

Shenoy, G. K., E-mail: gks@aps.anl.gov [Argonne National Laboratory (United States); Roehlsberger, R. [Deutsches Elektronen Synchrotron, DESY (Germany)

2008-02-15

From the beginning of its discovery the Moessbauer effect has continued to be one of the most powerful tools with broad applications in diverse areas of science and technology. With the advent of synchrotron radiation sources such as the Advanced Photon Source (APS), the European Synchrotron Radiation Facility (ESRF) and the Super Photon Ring-8 (SPring-8), the tool has enlarged its scope and delivered new capabilities. The popular techniques most generally used in the field of materials physics, chemical physics, geoscience, and biology are hyperfine spectroscopy via elastic nuclear forward scattering (NFS), vibrational spectroscopy via nuclear inelastic scattering (NRIXS), and, to a lesser extent, diffusional dynamics from quasielastic nuclear forward scattering (QNFS). As we look ahead, new storage rings with enhanced brilliance such as PETRA-III under construction at DESY, Hamburg, and PEP-III in its early design stage at SLAC, Stanford, will provide new and unique science opportunities. In the next two decades, x-ray free-electron lasers (XFELs), based both on self-amplified spontaneous emission (SASE-XFELs) and a seed (SXFELs), with unique time structure, coherence and a five to six orders higher average brilliance will truly revolutionize nuclear resonance applications in a major way. This overview is intended to briefly address the unique radiation characteristics of new sources on the horizon and to provide a glimpse of scientific prospects and dreams in the nuclear resonance field from the new radiation sources. We anticipate an expanded nuclear resonance research activity with applications such as spin and phonon mapping of a single nanostructure and their assemblies, interfaces, and surfaces; spin dynamics; nonequilibrium dynamics; photochemical reactions; excited-state spectroscopy; and nonlinear phenomena.

Laser magnetic resonance spectroscopy

International Nuclear Information System (INIS)

Ferrari, C.A.

1985-01-01

The technique of laser resonance magnetic resonance allows one to study the high-resolution spectroscopy of transient paramagnetic species, viz, atoms, radicals, and molecular ions. This article is a brief exposition of the method, describing the principles, instrumentation and applicability of the IR and FIR-LMR and shows results of HF + . (Author) [pt

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.

Neutron resonance spectroscopy

International Nuclear Information System (INIS)

Gunsing, F.

2005-06-01

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)

Anharmonic Vibrational Spectroscopy on Metal Transition Complexes

Science.gov (United States)

Latouche, Camille; Bloino, Julien; Barone, Vincenzo

2014-06-01

Advances in hardware performance and the availability of efficient and reliable computational models have made possible the application of computational spectroscopy to ever larger molecular systems. The systematic interpretation of experimental data and the full characterization of complex molecules can then be facilitated. Focusing on vibrational spectroscopy, several approaches have been proposed to simulate spectra beyond the double harmonic approximation, so that more details become available. However, a routine use of such tools requires the preliminary definition of a valid protocol with the most appropriate combination of electronic structure and nuclear calculation models. Several benchmark of anharmonic calculations frequency have been realized on organic molecules. Nevertheless, benchmarks of organometallics or inorganic metal complexes at this level are strongly lacking despite the interest of these systems due to their strong emission and vibrational properties. Herein we report the benchmark study realized with anharmonic calculations on simple metal complexes, along with some pilot applications on systems of direct technological or biological interest.

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...

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...

Resonant frequency function of thickness-shear vibrations of rectangular crystal plates.

Science.gov (United States)

Wang, Ji; Yang, Lijun; Pan, Qiaoqiao; Chao, Min-Chiang; Du, Jianke

2011-05-01

The resonant frequencies of thickness-shear vibrations of quartz crystal plates in rectangular and circular shapes are always required in the design and manufacturing of quartz crystal resonators. As the size of quartz crystal resonators shrinks, for rectangular plates we must consider effects of both length and width for the precise calculation of resonant frequency. Starting from the three-dimensional equations of wave propagation in finite crystal plates and the general expression of vibration modes, we obtained the relations between frequency and wavenumbers. By satisfying the major boundary conditions of the dominant thickness-shear mode, three wavenumber solutions are obtained and the frequency equation is constructed. It is shown the resonant frequency of thickness-shear mode is a second-order polynomial of aspect ratios. This conforms to known results in the simplest form and is applicable to further analytical and experimental studies of the frequency equation of quartz crystal resonators.

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer

Science.gov (United States)

Tiwari, Vivek; Jonas, David M.

2018-02-01

Vibrational-electronic resonance in photosynthetic pigment-protein complexes invalidates Förster's adiabatic framework for interpreting spectra and energy transfer, thus complicating determination of how the surrounding protein affects pigment properties. This paper considers the combined effects of vibrational-electronic resonance and inhomogeneous variations in the electronic excitation energies of pigments at different sites on absorption, emission, circular dichroism, and hole-burning spectra for a non-degenerate homodimer. The non-degenerate homodimer has identical pigments in different sites that generate differences in electronic energies, with parameters loosely based on bacteriochlorophyll a pigments in the Fenna-Matthews-Olson antenna protein. To explain the intensity borrowing, the excited state vibrational-electronic eigenvectors are discussed in terms of the vibrational basis localized on the individual pigments, as well as the correlated/anti-correlated vibrational basis delocalized over both pigments. Compared to those in the isolated pigment, vibrational satellites for the correlated vibration have the same frequency and precisely a factor of 2 intensity reduction through vibrational delocalization in both absorption and emission. Vibrational satellites for anti-correlated vibrations have their relaxed emission intensity reduced by over a factor 2 through vibrational and excitonic delocalization. In absorption, anti-correlated vibrational satellites borrow excitonic intensity but can be broadened away by the combination of vibronic resonance and site inhomogeneity; in parallel, their vibronically resonant excitonic partners are also broadened away. These considerations are consistent with photosynthetic antenna hole-burning spectra, where sharp vibrational and excitonic satellites are absent. Vibrational-excitonic resonance barely alters the inhomogeneously broadened linear absorption, emission, and circular dichroism spectra from those for a

Release and nonvolatile operation of carbon nanotube nanorelay by resonant vibration

Energy Technology Data Exchange (ETDEWEB)

Kagota, Tatsuya; Takei, Kuniharu; Arie, Takayuki; Akita, Seiji, E-mail: akita@pe.osakafu-u.ac.jp [Department of Physics and Electronics, Osaka Prefecture University, 1-1 Gakuen-cho, Nakaku, Sakai, Osaka 599-8531 (Japan); Nagataki, Atsuko [Department of Physics and Electronics, Osaka Prefecture University, 1-1 Gakuen-cho, Nakaku, Sakai, Osaka 599-8531 (Japan); Materials Analysis Research Center, KRI, Inc., Osaka 554-0051 (Japan)

2013-11-11

We investigated the release of a stuck carbon nanotube (CNT) cantilever beam in nanorelay applications using a nano-manipulator. Even with strong adhesion induced by electrostatic attraction that is 100 times stronger than the van der Waals interaction, successful release of a nanotube arm from a stuck state was realized by the application of a resonant vibration to the stuck CNT arm. Furthermore, nonvolatile operation of the nanotube nanorelay was demonstrated by the application of the resonant vibration to the stuck CNT arm.

Mechanical detection and mode shape imaging of vibrational modes of micro and nanomechanical resonators by dynamic force microscopy

International Nuclear Information System (INIS)

Paulo, A S; GarcIa-Sanchez, D; Perez-Murano, F; Bachtold, A; Black, J; Bokor, J; Esplandiu, M J; Aguasca, A

2008-01-01

We describe a method based on the use of higher order bending modes of the cantilever of a dynamic force microscope to characterize vibrations of micro and nanomechanical resonators at arbitrarily large resonance frequencies. Our method consists on using a particular cantilever eigenmode for standard feedback control in amplitude modulation operation while another mode is used for detecting and imaging the resonator vibration. In addition, the resonating sample device is driven at or near its resonance frequency with a signal modulated in amplitude at a frequency that matches the resonance of the cantilever eigenmode used for vibration detection. In consequence, this cantilever mode is excited with an amplitude proportional to the resonator vibration, which is detected with an external lock-in amplifier. We show two different application examples of this method. In the first one, acoustic wave vibrations of a film bulk acoustic resonator around 1.6 GHz are imaged. In the second example, bending modes of carbon nanotube resonators up to 3.1 GHz are characterized. In both cases, the method provides subnanometer-scale sensitivity and the capability of providing otherwise inaccessible information about mechanical resonance frequencies, vibration amplitude values and mode shapes

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

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)

Two-Photon Vibrational Spectroscopy using local optical fields of gold and silver nanostructures

Science.gov (United States)

Kneipp, Katrin; Kneipp, Janina; Kneipp, Harald

2007-03-01

Spectroscopic effects can be strongly affected when they take place in the immediate vicinity of metal nanostructures due to coupling to surface plasmons. We introduce a new approach that suggests highly efficient two-photon labels as well as two-photon vibrational spectroscopy for non-destructive chemical probing. The underlying spectroscopic effect is the incoherent inelastic scattering of two photons on the vibrational quantum states performed in the enhanced local optical fields of gold nanoparticles, surface enhanced hyper Raman scattering (SEHRS). We infer effective two-photon cross sections for SEHRS on the order of 10^5 GM, similar or higher than the best known cross sections for two-photon fluorescence. SEHRS combines the advantages of two-photon spectroscopy with the structural information of vibrational spectroscopy, and the high sensitivity and nanometer-scale local confinement of plasmonics-based spectroscopy.

Toward yrast spectroscopy in soft vibrational nuclei

International Nuclear Information System (INIS)

Marumori, Toshio; Kuriyama, Atsushi; Sakata, Fumihiko.

1979-10-01

In a formally parallel way with that exciting progress has been recently achieved in understanding the yrast spectra of the rotational nuclei in terms of the quasi-particle motion in the rotating frame, an attempt to understand the yrast spectra of the vibrational nuclei in terms of the quasi-particle motion is proposed. The essential idea is to introduce the quasi-particle motion in a generalized vibrating frame, which can be regarded as a rotating frame in the gauge space of ''physical'' phonons where the number of the physical phonons plays the role of the angular momentum. On the basis of a simple fundamental principle called as the ''invariance principle of the Schroedinger equation'', which leads us to the ''maximal decoupling'' between the physical phonon and the intrinsic modes, it is shown that the vibrational frame as well as the physical-phonon-number operator represented by the quasi-particles can be self-consistently determined. A new scope toward the yrast spectroscopy of the vibrational nuclei in terms of the quasi-particle motion is discussed. (author)

Laterally vibrating resonator based elasto-optic modulation in aluminum nitride

Directory of Open Access Journals (Sweden)

Siddhartha Ghosh

2016-06-01

Full Text Available An integrated strain-based optical modulator driven by a piezoelectric laterally vibrating resonator is demonstrated. The composite structure consists of an acoustic Lamb wave resonator, in which a photonic racetrack resonator is internally embedded to enable overlap of the guided optical mode with the induced strain field. Both types of resonators are defined in an aluminum nitride (AlN thin film, which rests upon a layer of silicon dioxide in order to simultaneously define optical waveguides, and the structure is released from a silicon substrate. Lateral vibrations produced by the acoustic resonator are transferred through a partially etched layer of AlN, producing a change in the effective index of the guided wave through the interaction of the strain components with the AlN elasto-optic (p coefficients. Optical modulation through the elasto-optic effect is demonstrated at electromechanically actuated frequencies of 173 MHz and 843 MHz. This device geometry further enables the development of MEMS-based optical modulators in addition to studying elasto-optic interactions in suspended piezoelectric thin films.

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.

Nuclear magnetic resonance spectroscopy in organic chemistry. 2. ed.

International Nuclear Information System (INIS)

Zschunke, A.

1977-01-01

The fundamentals of nuclear magnetic resonance spectroscopy are discussed only briefly. The emphasis is laid on developing reader's ability to evaluate resonance spectra. The following topics are covered: principles of nuclear magnetic resonance spectroscopy; chemical shift and indirect nuclear spin coupling constants and their relation to the molecular structure; analysis of spectra; and uses for structural analysis and solution of kinetic problems, mainly with regard to organic compounds. Of interest to chemists and graduate students who want to make themselves acquainted with nuclear magnetic resonance spectroscopy

A portable blood plasma clot micro-elastometry device based on resonant acoustic spectroscopy.

Science.gov (United States)

Krebs, C R; Li, Ling; Wolberg, Alisa S; Oldenburg, Amy L

2015-07-01

Abnormal blood clot stiffness is an important indicator of coagulation disorders arising from a variety of cardiovascular diseases and drug treatments. Here, we present a portable instrument for elastometry of microliter volume blood samples based upon the principle of resonant acoustic spectroscopy, where a sample of well-defined dimensions exhibits a fundamental longitudinal resonance mode proportional to the square root of the Young's modulus. In contrast to commercial thromboelastography, the resonant acoustic method offers improved repeatability and accuracy due to the high signal-to-noise ratio of the resonant vibration. We review the measurement principles and the design of a magnetically actuated microbead force transducer applying between 23 pN and 6.7 nN, providing a wide dynamic range of elastic moduli (3 Pa-27 kPa) appropriate for measurement of clot elastic modulus (CEM). An automated and portable device, the CEMport, is introduced and implemented using a 2 nm resolution displacement sensor with demonstrated accuracy and precision of 3% and 2%, respectively, of CEM in biogels. Importantly, the small strains (diagnostics and therapeutic monitoring.

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} ...

Neutron resonance spectroscopy at n-TOF at CERN

International Nuclear Information System (INIS)

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.

2008-01-01

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)

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/s 2 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.

Low frequency torsional vibration gaps in the shaft with locally resonant structures

International Nuclear Information System (INIS)

Yu Dianlong; Liu Yaozong; Wang Gang; Cai Li; Qiu Jing

2006-01-01

The propagation of torsional wave in the shaft with periodically attached local resonators is studied with the transfer matrix theory and the finite element method. The analytical dispersion relation and the complex band structure of such a structure is presented for the first time, which indicates the existence of low frequency gaps. The effect of shaft material on the vibration attenuation in band gap is investigated. The frequency response function of the shaft with finite periodic locally resonant oscillators is simulated with finite element method, which shows large vibration attenuation in the frequency range of the gap as expected. The low frequency torsional gap in shafts provides a new idea for vibration control

Synchrotron radiation resonance Raman spectroscopy (SR3S)

International Nuclear Information System (INIS)

Hester, R.E.

1979-01-01

The use of normal Raman spectroscopy and resonance Raman spectroscopy to study the structure of molecular species and the nature of their chemical bonds is discussed. The availability of a fully tunable radiation source (the Synchrotron Radiation Source) extending into the ultraviolet raises the possibility of using synchrotron radiation resonance Raman spectroscopy as a sensitive and specific analytical probe. The pulsed nature of the SRS beam may be exploited for time-resolved resonance Raman spectroscopy and its high degree of polarization could be very helpful in the interpretation of spectra. The possibilities are considered under the headings: intensity requirements and comparison with other sources; some applications (e.g. structure of proteins; study of iron-porphyrin unit; study of chlorophylls). (U.K.)

Vibrational spectroscopy of the electronically excited state. 4. Nanosecond and picosecond time-resolved resonance Raman spectroscopy of carotenoid excited states

International Nuclear Information System (INIS)

Dallinger, R.F.; Farquharson, S.; Woodruff, W.H.; Rodgers, M.A.J.

1981-01-01

Resonance Raman and electronic absorption spectra are reported for the S 0 and T 1 states of the carotenoids β-carotene, zeaxanthin, echinenone, canthaxanthin, dihydroxylycopene, astaxanthin, decapreno(C 50 )-β-carotene, β-apo-8'-carotenal, and ethyl β-apo-8'-carotenoate. The results reveal qualitatively similar ground-state spectra and similar frequency shifts in all observed resonance Raman modes between S 0 and T 1 , regardless of carotenoid structure. Examinations of the relationship of the putative C--C and C==C frequencies in S 0 and T 1 reveals anomalous shifts to lower frequency in the ''single-bond'' mode upon electronic excitation. These shifts may be due to molecular distortions in the excited state which force changes in molecular motions comprising the observed modes. However, another possibility requiring no distortion is that the interaction (off-diagonal) force constants connecting the C--C and C==C modes change sign upon electronic excitation. This latter phenomenon may provide a unitary explanation for the ''anomalous'' frequency shifts in the C--C and C==C modes, both in the T 1 states of carotenoids and in the S 1 states of simpler polyenes, without postulating large, unpredicted structural changes upon excitation or general errors in existing vibrational or theoretical analyses. Resonance Raman and absorbance studies with 35-ps time resolution suggest that S 1 lifetime (of the 1 B/sub u/ and/or the 1 A/sub g/* states) of β-carotene in benzene is less than 1 ps

Criteria for first- and second-order vibrational resonances and correct evaluation of the Darling-Dennison resonance coefficients using the canonical Van Vleck perturbation theory

International Nuclear Information System (INIS)

Krasnoshchekov, Sergey V.; Isayeva, Elena V.; Stepanov, Nikolay F.

2014-01-01

The second-order vibrational Hamiltonian of a semi-rigid polyatomic molecule when resonances are present can be reduced to a quasi-diagonal form using second-order vibrational perturbation theory. Obtaining exact vibrational energy levels requires subsequent numerical diagonalization of the Hamiltonian matrix including the first- and second-order resonance coupling coefficients. While the first-order Fermi resonance constants can be easily calculated, the evaluation of the second-order Darling-Dennison constants requires more complicated algebra for seven individual cases with different numbers of creation-annihilation vibrational quanta. The difficulty in precise evaluation of the Darling-Dennison coefficients is associated with the previously unrecognized interference with simultaneously present Fermi resonances that affect the form of the canonically transformed Hamiltonian. For the first time, we have presented the correct form of the general expression for the evaluation of the Darling-Dennison constants that accounts for the underlying effect of Fermi resonances. The physically meaningful criteria for selecting both Fermi and Darling-Dennison resonances are discussed and illustrated using numerical examples

Remarkable influence of slack on the vibration of a single-walled carbon nanotube resonator

Science.gov (United States)

Ning, Zhiyuan; Fu, Mengqi; Wu, Gongtao; Qiu, Chenguang; Shu, Jiapei; Guo, Yao; Wei, Xianlong; Gao, Song; Chen, Qing

2016-04-01

We for the first time quantitatively investigate experimentally the remarkable influence of slack on the vibration of a single-walled carbon nanotube (SWCNT) resonator with a changeable channel length fabricated in situ inside a scanning electron microscope, compare the experimental results with the theoretical predictions calculated from the measured geometric and mechanical parameters of the same SWCNT, and find the following novel points. We demonstrate experimentally that as the slack s is increased from about zero to 1.8%, the detected vibration transforms from single-mode to multimode vibration, and the gate-tuning ability gradually attenuates for all the vibration modes. The quadratic tuning coefficient α decreases linearly with when the gate voltage Vdcg is small and the nanotube resonator operates in the beam regime. The linear tuning coefficient γ decreases linearly with when Vdcg has an intermediate value and the nanotube resonator operates in the catenary regime. The calculated α and γ fit the experimental values of the even in-plane mode reasonably well. As the slack is increased, the quality factor Q of the resonator linearly goes up, but the increase is far less steep than that predicted by the previous theoretical study. Our results are important to understand and design resonators based on CNT and other nanomaterials.

Proceedings of the national conference on exploring the frontiers of vibrational spectroscopy: abstracts

International Nuclear Information System (INIS)

2011-01-01

Spectroscopy has played and is playing a very important role as it is one of the most efficient methods of molecular structure studies with the help of which direct information about the chemical compounds can be obtained. Spectroscopy has its contribution in a number of branches in areas such as medicine, industry, environment, agriculture, power, construction, forensic analysis (both criminal and civil cases), etc., where it has revolutionized the very face of these sectors. Vibrational spectroscopic (Infrared and Raman) techniques have demonstrated potential to provide non-destructive, rapid clinically relevant diagnostic information. Raman and infrared spectroscopy enable the biochemical signatures from biological tissues to be extracted and analyzed there by advancing the treatment of cancer. Advancement in instrumentation has allowed the development of numerous infrared and Raman spectroscopic methods. Infrared spectroscopy is tremendously used in the fields of pharmaceuticals. medical diagnostics food and agrochemical quality control, and combustion research. Raman spectroscopy is used in condensed matter physics, biomedicinal fields for tissue analysis and chemistry to study vibrational, rotational, and other low-frequency modes in a system. Keeping in mind the fast development: in the Spectroscopy, we have planned to organize a national level conference for 2 days on 'Exploring the Frontiers of Vibrational Spectroscopy' to bring out the tremendous potential of various Spectroscopic techniques available at the global level. Papers relevant to INIS are indexed separately

Franck-Condon fingerprinting of vibration-tunneling spectra.

Science.gov (United States)

Berrios, Eduardo; Sundaradevan, Praveen; Gruebele, Martin

2013-08-15

We introduce Franck-Condon fingerprinting as a method for assigning complex vibration-tunneling spectra. The B̃ state of thiophosgene (SCCl2) serves as our prototype. Despite several attempts, assignment of its excitation spectrum has proved difficult because of near-degenerate vibrational frequencies, Fermi resonance between the C-Cl stretching mode and the Cl-C-Cl bending mode, and large tunneling splittings due to the out-of-plane umbrella mode. Hence, the spectrum has never been fitted to an effective Hamiltonian. Our assignment approach replaces precise frequency information with intensity information, eliminating the need for double resonance spectroscopy or combination differences, neither of which have yielded a full assignment thus far. The dispersed fluorescence spectrum of each unknown vibration-tunneling state images its character onto known vibrational progressions in the ground state. By using this Franck-Condon fingerprint, we were able to determine the predominant character of several vibration-tunneling states and assign them; in other cases, the fingerprinting revealed that the states are strongly mixed and cannot be characterized with a simple normal mode assignment. The assigned transitions from vibration-tunneling wave functions that were not too strongly mixed could be fitted within measurement uncertainty by an effective vibration-tunneling Hamiltonian. A fit of all observed vibration-tunneling states will require a full resonance-tunneling Hamiltonian.

Theory for Nonlinear Spectroscopy of Vibrational Polaritons

OpenAIRE

Ribeiro, RF; Dunkelberger, AD; Xiang, B; Xiong, W; Simpkins, BS; Owrutsky, JC; Yuen-Zhou, J

2017-01-01

Molecular polaritons have gained considerable attention due to their potential to control nanoscale molecular processes by harnessing electromagnetic coherence. Although recent experiments with liquid-phase vibrational polaritons have shown great promise for exploiting these effects, significant challenges remain in interpreting their spectroscopic signatures. In this letter, we develop a quantum-mechanical theory of pump-probe spectroscopy for this class of polaritons based on the quantum La...

Laser resonant ionization spectroscopy and laser-induced resonant fluorescence spectra of samarium atom

International Nuclear Information System (INIS)

Jin, Changtai

1995-01-01

We have measured new high-lying levels of Sm atom by two-colour resonant photoionisation spectroscopy; we have observed the isotope shifts of Sm atom by laser-induced resonant fluorescence spectroscopy; the lifetime of eight low-lying levels of Sm atom were measured by using pulsed laser-Boxcar technique in atomic beam.

Magnetic resonance spectroscopy as a diagnostic modality for carcinoma thyroid

International Nuclear Information System (INIS)

Gupta, Nikhil; Kakar, Arun K.; Chowdhury, Veena; Gulati, Praveen; Shankar, L. Ravi; Vindal, Anubhav

2007-01-01

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

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.

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.

Mathematical modeling and calculation of forced resonant vibrations of composite electromechanical system

OpenAIRE

Ластівка, Іван Олексійович

2014-01-01

Resonant vibrations of composite electromechanical symmetric three-element system “metal plate - piezoceramic cylindrical panels” are considered. Forced vibrations are made under the influence of external alternating electric field, supplied to the electrodes of piezoceramic segments of cylindrical panels, previously polarized in the tangential direction.Based on the improved theory, such as the S.P. Timoshenko’s, the system of differential equations of forced vibrations of the system, taking...

The nuclear magnetic resonance spectroscopy

International Nuclear Information System (INIS)

Goyer, Ph.

1997-01-01

The spectroscopy of nuclear magnetic resonance constitutes a major analytical technique in biological and organic analysis. This technique appears now in the programme of preparatory classes and its teaching is developed in the second year of DEUG. The following article reviews on the nuclear magnetic resonance and on the possibilities it offers to bring to the fore the physico-chemical properties of molecules. (N.C.)

Stochastic resonance and vibrational resonance in an excitable system: The golden mean barrier

International Nuclear Information System (INIS)

Stan, Cristina; Cristescu, C.P.; Alexandroaei, D.; Agop, M.

2009-01-01

We report on stochastic resonance and vibrational resonance in an electric charge double layer configuration as usually found in electrical discharges, biological cell membranes, chemical systems and nanostructures. The experiment and numerical computation show the existence of a barrier expressible in terms of the golden mean above which the two phenomena do not take place. We consider this as new evidence for the importance of the golden mean criticality in the oscillatory dynamics, in agreement with El Naschie's E-infinity theory. In our experiment, the dynamics of a charge double layer generated in the inter-anode space of a twin electrical discharge is investigated under noise-harmonic and harmonic-harmonic perturbations. In the first case, a Gaussian noise can enhance the response of the system to a weak injected periodic signal, a clear mark of stochastic resonance. In the second case, similar enhancement can appear if the noise is replaced by a harmonic perturbation with a frequency much higher than the frequency of the weak oscillation. The amplitude of the low frequency oscillation shows a maximum versus the amplitude of the high frequency perturbation demonstrating vibrational resonance. In order to model these dynamics, we derived an excitable system by modifying a biased van der Pol oscillator. The computational study considers the behaviour of this system under the same types of perturbation as in the experimental investigations and is found to give consistent results in both situations.

Application of resonance ionisation spectroscopy in atomic physics

International Nuclear Information System (INIS)

Kluge, H.J.

1997-01-01

Resonance ionization spectroscopy (RIS) and resonance ionization mass spectroscopy (RIMS) techniques have proved to be a powerful tool in atomic spectroscopy and trace analysis. Detailed atomic spectroscopy can be performed on samples containing less than 10 12 atoms. This sensitivity is especially important for investigating atomic properties of transuranium elements. RIMS is especially suitable for ultra trace determination of long lived radioactive isotopes. The extremely low detection limits allow analysis of samples in the sub-femtogram regime. High elemental and isotopic selectivity can be obtained. To produce isobarically pure ion beams, a RIS based laser ion source can be used

Stimulated resonance Raman spectroscopy: An alternative to laser-rf double resonance for ion spectroscopy

International Nuclear Information System (INIS)

Young, L.; Dinneen, T.; Mansour, N.B.

1988-01-01

Stimulated resonance Raman spectroscopy is presented as an alternative to laser-rf double resonance for obtaining high-precision measurements in ion beams. By use of a single-phase modulated laser beam to derive the two required fields, the laser--ion-beam alignment is significantly simplified. In addition, this method is especially useful in the low-frequency regime where the laser-rf double-resonance method encounters difficulties due to modifications of the ion-beam velocity distribution. These modifications, which result from interaction with the traveling rf wave used to induce magnetic dipole transitions, are observed and quantitatively modeled

Impact of depth and location of the wells on vibrational resonance in a triple-well system

Science.gov (United States)

Chen, Zhijuan; Ning, Lijuan

2018-04-01

The effect of depth and location of a triple-well potential on vibrational resonance is investigated in a quintic oscillator driven by a low-frequency force and a high-frequency force. The values of low-frequency ω and amplitude g of the high-frequency force at which vibrational resonance occurs are derived both numerically and theoretically. It is found that: as ω varies, at most one resonance takes place and the response amplitude at resonance depends on the depth and the location of the potential wells. When g is altered, the depth and location of wells can control the number of resonances, resulting in two, three and four resonances. The system parameters can be adjusted by controlling the depth and position of the wells to achieve optimum vibrational resonance. Furthermore, the changes induced by these two quantities in the tristable system are found to be richer than those induced in bistable systems.

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…

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).

Two-dimensional nuclear magnetic resonance spectroscopy

International Nuclear Information System (INIS)

Bax, A.; Lerner, L.

1986-01-01

Great spectral simplification can be obtained by spreading the conventional one-dimensional nuclear magnetic resonance (NMR) spectrum in two independent frequency dimensions. This so-called two-dimensional NMR spectroscopy removes spectral overlap, facilitates spectral assignment, and provides a wealth of additional information. For example, conformational information related to interproton distances is available from resonance intensities in certain types of two-dimensional experiments. Another method generates 1 H NMR spectra of a preselected fragment of the molecule, suppressing resonances from other regions and greatly simplifying spectral appearance. Two-dimensional NMR spectroscopy can also be applied to the study of 13 C and 15 N, not only providing valuable connectivity information but also improving sensitivity of 13 C and 15 N detection by up to two orders of magnitude. 45 references, 10 figures

Numerical optimization approach for resonant electromagnetic vibration transducer designed for random vibration

International Nuclear Information System (INIS)

Spreemann, Dirk; Hoffmann, Daniel; Folkmer, Bernd; Manoli, Yiannos

2008-01-01

This paper presents a design and optimization strategy for resonant electromagnetic vibration energy harvesting devices. An analytic expression for the magnetic field of cylindrical permanent magnets is used to build up an electromagnetic subsystem model. This subsystem is used to find the optimal resting position of the oscillating mass and to optimize the geometrical parameters (shape and size) of the magnet and coil. The objective function to be investigated is thereby the maximum voltage output of the transducer. An additional mechanical subsystem model based on well-known equations describing the dynamics of spring–mass–damper systems is established to simulate both nonlinear spring characteristics and the effect of internal limit stops. The mechanical subsystem enables the identification of optimal spring characteristics for realistic operation conditions such as stochastic vibrations. With the overall transducer model, a combination of both subsystems connected to a simple electrical circuit, a virtual operation of the optimized vibration transducer excited by a measured random acceleration profile can be performed. It is shown that the optimization approach results in an appreciable increase of the converter performance

Superconducting electron tunneling as detection method for low frequency resonant vibration modes of interstitials in fcc lead

International Nuclear Information System (INIS)

Adrian, H.

1981-01-01

The influence of crystal defects on the phonon spectra was studied for fcc lead using superconducting tunneling spectroscopy. The theory predicts low frequency modes for the vibrational states of interstitials in (100) dumbbell configuration. Low temperature irradiation of superconducting point contacts with fast ions (point contact thickness small compared to the average ion range) showed radiation-induced structures in the low-energy part of the Eliashberg function for lead. These resonant modes are reduced by annealing at 18.5 K; they are attributed to small interstitial clusters. The radiation-induced structures are completely removed by room temperature annealing. (orig.)

Dynamic range of atomically thin vibrating nanomechanical resonators

International Nuclear Information System (INIS)

Wang, Zenghui; Feng, Philip X.-L.

2014-01-01

Atomically thin two-dimensional (2D) crystals offer attractive properties for making resonant nanoelectromechanical systems (NEMS) operating at high frequencies. While the fundamental limits of linear operation in such systems are important, currently there is very little quantitative knowledge of the linear dynamic range (DR) and onset of nonlinearity in these devices, which are different than in conventional 1D NEMS such as nanotubes and nanowires. Here, we present theoretical analysis and quantitative models that can be directly used to predict the DR of vibrating 2D circular drumhead NEMS resonators. We show that DR has a strong dependence ∝10log(E Y 3/2 ρ 3D -1/2 rtε 5/2 ) on device parameters, in which strain ε plays a particularly important role in these 2D systems, dominating over dimensions (radius r, thickness t). This study formulizes the effects from device physical parameters upon DR and sheds light on device design rules toward achieving high DR in 2D NEMS vibrating at radio and microwave frequencies

Vibrational resonances in biological systems at microwave frequencies.

Science.gov (United States)

Adair, Robert K

2002-03-01

Many biological systems can be expected to exhibit resonance behavior involving the mechanical vibration of system elements. The natural frequencies of such resonances will, generally, be in the microwave frequency range. Some of these systems will be coupled to the electromagnetic field by the charge distributions they carry, thus admitting the possibility that microwave exposures may generate physiological effects in man and other species. However, such microwave excitable resonances are expected to be strongly damped by interaction with their aqueous biological environment. Although those dissipation mechanisms have been studied, the limitations on energy transfers that follow from the limited coupling of these resonances to the electromagnetic field have not generally been considered. We show that this coupling must generally be very small and thus the absorbed energy is so strongly limited that such resonances cannot affect biology significantly even if the systems are much less strongly damped than expected from basic dissipation models.

Multi-resonant electromagnetic shunt in base isolation for vibration damping and energy harvesting

Science.gov (United States)

Pei, Yalu; Liu, Yilun; Zuo, Lei

2018-06-01

This paper investigates multi-resonant electromagnetic shunts applied to base isolation for dual-function vibration damping and energy harvesting. Two multi-mode shunt circuit configurations, namely parallel and series, are proposed and optimized based on the H2 criteria. The root-mean-square (RMS) value of the relative displacement between the base and the primary structure is minimized. Practically, this will improve the safety of base-isolated buildings subjected the broad bandwidth ground acceleration. Case studies of a base-isolated building are conducted in both the frequency and time domains to investigate the effectiveness of multi-resonant electromagnetic shunts under recorded earthquake signals. It shows that both multi-mode shunt circuits outperform traditional single mode shunt circuits by suppressing the first and the second vibration modes simultaneously. Moreover, for the same stiffness ratio, the parallel shunt circuit is more effective at harvesting energy and suppressing vibration, and can more robustly handle parameter mistuning than the series shunt circuit. Furthermore, this paper discusses experimental validation of the effectiveness of multi-resonant electromagnetic shunts for vibration damping and energy harvesting on a scaled-down base isolation system.

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 non...

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

Proceedings of the DAE-BRNS theme meeting on recent trends in spectroscopy: book of abstracts

International Nuclear Information System (INIS)

2014-01-01

The meeting aimed at providing the latest developments in various spectroscopic techniques to the research students and practicing scientists. The proceedings of the symposium covered a wide range of topics of infrared and Raman spectroscopy, time resolved spectroscopy, mass spectrometry, nuclear magnetic resonance spectroscopy, electron spin resonance spectroscopy, rotational and vibrational spectroscopy, fluorescence spectroscopy, cavity ring down spectroscopy, laser based spectroscopic techniques and electrochemical spectroscopy. Papers relevant to INIS are indexed separately

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......This paper reports on a bi-resonant structure of piezoelectric PVDF films energy harvester (PPEH), which consists of two cantilevers with resonant frequencies of 15 Hz and 22 Hz. With increased acceleration, the vibration amplitudes of the two cantilever-mass structures are increased and collision...

On selection rules in vibrational and rotational molecular spectroscopy

International Nuclear Information System (INIS)

Guichardet, A.

1986-01-01

The aim of this work is a rigorous proof of the Selection Rules in Molecular Spectroscopy (Vibration and Rotation). To get this we give mathematically rigorous definitions of the (tensor) transition operators, in this case the electric dipole moment; this is done, firstly by considering the molecule as a set of point atomic kernels performing arbitrary motions, secondly by limiting ourselves either to infinitesimal vibration motions, or to arbitrary rotation motions. Then the selection rules follow from an abstract formulation of the Wigner-Eckart theorem. In a last paragraph we discuss the problem of separating vibration and rotation motions; very simple ideas from Differential Geometry, linked with the ''slice theorem'', allow us to define the relative speeds, the solid motions speeds, the Coriolis energies and the moving Eckart frames [fr

Proton magnetic resonance spectroscopy and perfusion magnetic resonance imaging in the evaluation of musculoskeletal tumors

International Nuclear Information System (INIS)

Costa, Flavia Martins; Setti, Marcela; Vianna, Evandro Miguelote; Domingues, Romulo Cortes; Meohas, Walter; Rezende, Jose Francisco; Gasparetto, Emerson Leandro

2009-01-01

Objective: To assess the role of proton magnetic resonance spectroscopy and dynamic contrast-enhanced magnetic resonance imaging in the differentiation between malignant and benign musculoskeletal tumors. Materials And Methods: Fifty-five patients with musculoskeletal tumors (27 malignant and 28 benign) were studied. The examinations were performed in a 1.5 T magnetic resonance scanner with standard protocol, and single voxel proton magnetic resonance spectroscopy with 135 msec echo time. The dynamic contrast study was performed using T1-weighted gradient-echo sequence after intravenous gadolinium injection. Time signal intensity curves and slope values were calculated. The statistical analysis was performed with the Levene's test, followed by a Student's t-test, besides the Pearson's chi-squared and Fischer's exact tests. Results: Proton magnetic resonance spectroscopy sensitivity, specificity and accuracy were, respectively, 87.5%, 92.3% and 90.9% (p < 0.0001). Statistically significant difference was observed in the slope (%/min) between benign (mean, 27.5%/min) and malignant (mean, 110.9%/min) lesions (p < 0.0001). Conclusion: The time-intensity curve and slope values using dynamic-enhanced perfusion magnetic resonance imaging in association with the presence of choline peak demonstrated by single voxel magnetic resonance spectroscopy study are useful in the differentiation between malignant and benign musculoskeletal tumors. (author)

REDUCING THE LOAD OF THE ELASTIC SUPPORT OF THE RESONANCE VIBRATING CONVEYOR MACHINES

Directory of Open Access Journals (Sweden)

A. I. Afanas'ev

2018-03-01

Full Text Available The relevance of the work is conditioned by the necessity of improving the efficiency of vibrator machines. This is done by means of increasing the reliability of the elastic reference elements. The purpose of the work is to develop a dynamic resonance system of the vibrator machine with a reduced mass of the working body and loads on elastic supports. The resonance vibrator machines appeared in the USSR in the mid-twentieth century. They were used in the coal industry. The machines of foreign production and some of the domestic machines are now produced according to the balanced scheme. Domestic machines of the "PEV" series are made according to the vibro-isolated scheme, and the vibro-exciter is rigidly connected to the box. The resonant oscillation frequency of these machines is 50 Hz, and the maximum acceleration is significantly greater than the one of free fall. These resonant machines operate with the amplitude up to 2.2 mm and they have a ratio mode greater than unity. The practice of running these machines shows their relatively low efficiency when screening thin products. The common disadvantage of unbalanced resonance vibrator machines is a relatively large loading of elastic elements (supports and the presence of a massive frame. The disadvantage of the balanced ones is the reactive mass or several working bodies with the same mass. One of the ways to achieve the goal is to define a rational dynamic scheme of the resonance vibrator machines. The results and their application. The authors proposed to transform a traditional one-mass oscillatory system into a system equivalent to a dynamic vibration dampener. This system can significantly reduce the weight of the machine. It can reduce the rigidity and loading of the elastic supports at a given frequency of oscillations. The upper mass can be reduced by 2 or 3 times, and the lower mass can be several times smaller than the upper one. At the same time, the dynamic loads on the supports

Single and multiple vibrational resonance in a quintic oscillator with monostable potentials.

Science.gov (United States)

Jeyakumari, S; Chinnathambi, V; Rajasekar, S; Sanjuan, M A F

2009-10-01

We analyze the occurrence of vibrational resonance in a damped quintic oscillator with three cases of single well of the potential V(x)=1/2omega(0)(2)x(2)+1/4betax(4)+1/6gammax(6) driven by both low-frequency force f cos omegat and high-frequency force g cos Omegat with Omega > omega. We restrict our analysis to the parametric choices (i) omega(0)(2), beta, gamma > 0 (single well), (ii) omega(0)(2), gamma > 0, beta 0, beta arbitrary, gamma choice (i) at most one resonance occur while for the other two choices (ii) and (iii) multiple resonance occur. Further, g(VR) is found to be independent of the damping strength d while omega(VR) depends on d. The theoretical predictions are found to be in good agreement with the numerical result. We illustrate that the vibrational resonance can be characterized in terms of width of the orbit also.

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 ...

Spectroscopie de vibration infrarouge du silicium amorphe ...

African Journals Online (AJOL)

... 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 nature des liaisons Si-H ont été analysées à partir des mesures de spectroscopie infrarouge à transformée de Fourier.

Theoretical resonant electron-impact vibrational excitation, dissociative recombination and dissociative excitation cross sections of ro-vibrationally excited BeH"+ ion

International Nuclear Information System (INIS)

Laporta, V.; Chakrabarti, K.; Celiberto, R.; Janev, R. K.; Mezei, J. Zs.; Niyonzima, S.; Tennyson, J.; Schneider, I.F.

2017-01-01

A theoretical study of resonant vibrational excitation, dissociative recombination and dissociative excitation processes of the beryllium monohydride cation, BeH"+ , induced by electron impact, is reported. Full sets of ro-vibrationally-resolved cross sections and of the corresponding Maxwellian rate coefficients are presented for the three processes. Particular emphasis is given to the high-energy behaviour. Potential curves of "2σ"+, "2σ and "2δ symmetries and the corresponding resonance widths, obtained from R-matrix calculations, provide the input for calculations which use a local complex-potential model for resonant collisions in each of the three symmetries. Rotational motion of nuclei and isotopic effects are also discussed. The relevant results are compared with those obtained using a multichannel quantum defect theory method. Full results are available from the Phys4Entry database.

Femtosecond stimulated Raman spectroscopy as a tool to detect molecular vibrations in ground and excited electronic states

Energy Technology Data Exchange (ETDEWEB)

Gelin, Maxim F.; Domcke, Wolfgang [Department of Chemistry, Technische Universität München, D-85747 Garching (Germany); Rao, B. Jayachander [Departamento de Química and Centro de Química, Universidade de Coimbra, 3004-535 Coimbra (Portugal)

2016-05-14

We give a detailed theoretical analysis of the simplest variant of femtosecond stimulated Raman spectroscopy, where a picosecond Raman pump pulse and a femtosecond Raman probe pulse are applied resonantly to a chromophore in thermal equilibrium in the ground electronic state. We demonstrate that this technique is capable of the detection of dephasing-free Raman-like lines revealing vibrational modes not only in the electronic ground state but also in the excited electronic state of the chromophore. The analytical results obtained with simplifying assumptions for the shape of the laser pulses are substantiated by numerical simulations with realistic laser pulses, employing the equation-of-motion phase-matching approach.

Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy

International Nuclear Information System (INIS)

Mandal, Aritra; Tokmakoff, Andrei

2015-01-01

We employed ultrafast transient absorption and broadband 2DIR spectroscopy to study the vibrational dynamics of aqueous hydroxide solutions by exciting the O–H stretch vibrations of the strongly hydrogen-bonded hydroxide solvation shell water and probing the continuum absorption of the solvated ion between 1500 and 3800 cm −1 . We observe rapid vibrational relaxation processes on 150–250 fs time scales across the entire probed spectral region as well as slower vibrational dynamics on 1–2 ps time scales. Furthermore, the O–H stretch excitation loses its frequency memory in 180 fs, and vibrational energy exchange between bulk-like water vibrations and hydroxide-associated water vibrations occurs in ∼200 fs. The fast dynamics in this system originate in strong nonlinear coupling between intra- and intermolecular vibrations and are explained in terms of non-adiabatic vibrational relaxation. These measurements indicate that the vibrational dynamics of the aqueous hydroxide complex are faster than the time scales reported for long-range transport of protons in aqueous hydroxide solutions

Sub-THz spectroscopic characterization of vibrational modes in artificially designed DNA monocrystal

International Nuclear Information System (INIS)

Sizov, Igor; Rahman, Masudur; Gelmont, Boris; Norton, Michael L.; Globus, Tatiana

2013-01-01

Highlights: • Sub-THz spectroscopy is used to characterize artificially designed DNA monocrystal. • Results are obtained using a novel near field, RT, frequency domain spectrometer. • Narrow resonances of 0.1 cm −1 width in absorption spectra of crystal are observed. • Signature measured between 310 and 490 GHz is reproducible and well resolved. • Absorption pattern is explained in part by simulation results from dsDNA fragment. - Abstract: Sub-terahertz (sub-THz) vibrational spectroscopy is a new spectroscopic branch for characterizing biological macromolecules. In this work, highly resolved sub-THz resonance spectroscopy is used for characterizing engineered molecular structures, an artificially designed DNA monocrystal, built from a short DNA sequence. Using a recently developed frequency domain spectroscopic instrument operating at room temperature with high spectral and spatial resolution, we demonstrated very intense and specific spectral lines from a DNA crystal in general agreement with a computational molecular dynamics (MD) simulation of a short double stranded DNA fragment. The spectroscopic signature measured in the frequency range between 310 and 490 GHz is rich in well resolved and reproducible spectral features thus demonstrating the capability of THz resonance spectroscopy to be used for characterizing custom macromolecules and structures designed and implemented via nanotechnology for a wide variety of application domains. Analysis of MD simulation indicates that intense and narrow vibrational modes with atomic movements perpendicular (transverse) and parallel (longitudinal) to the long DNA axis coexist in dsDNA, with much higher contribution from longitudinal vibrations

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...

Resonances in photoionization. Cross section for vibrationally excited H2

International Nuclear Information System (INIS)

Mezei, J.Zs.; Jungen, Ch.

2011-01-01

Complete text of publication follows. Diatomic molecular Hydrogen is the most abundant molecule in interstellar molecular clouds. The modeling of these environments relies on accurate cross sections for the various relevant processes. Among them, the photoionization plays a major role in the kinetics and in the energy exchanges involving H 2 . The recent discovery of vibrationally excited molecular hydrogen in extragalactic environments revealed the need for accurate evaluation of the corresponding photoionization cross sections. In the present work we report theoretical photoionization cross sections for excitation from excited vibrational levels of the ground state, dealing with the Q(N = 1) (ΔN = 0, where N is the total angular momentum of the molecule) transitions which account for roughly one third of the total photoabsorption cross section. We will focus on the v' = 1 excited level of the ground electronic state. Our calculations are based on Multichannel Quantum Defect Theory (MQDT), which allows us to take into account of the full manifold of Rydberg states and their interactions with the electronic continuum. We have carried out two types of MQDT calculations. First, we omitted all open channels and calculated energy levels, wave functions and spontaneous emission Einstein coefficients, making use of the theoretical method presented in [2]. In a second set of calculations we included the open ionization channels in the computations getting the continuum phase shifts, channel mixing coefficients and channel dipole moments and finally the photoabsorption/ photoionization cross section. The cross section is dominated by the presence of resonance structures corresponding to excitation of various vibrational levels of bound electronic states which lie above the ionization threshold. In order to assess the importance of the resonances we have calculated for each vibrational interval (the energy interval between two consecutive ionization thresholds) the

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

Chirp effects on impulsive vibrational spectroscopy: a multimode perspective.

Science.gov (United States)

Wand, Amir; Kallush, Shimshon; Shoshanim, Ofir; Bismuth, Oshrat; Kosloff, Ronnie; Ruhman, Sanford

2010-03-07

The well-documented propensity of negatively-chirped pulses to enhance resonant impulsive Raman scattering has been rationalized in terms of a one pulse pump-dump sequence which "follows" the evolution of the excited molecules and dumps them back at highly displaced configurations. The aim of this study was to extend the understanding of this effect to molecules with many displaced vibrational modes in the presence of condensed surroundings. In particular, to define an optimally chirped pulse, to investigate what exactly it "follows" and to discover how this depends on the molecule under study. To this end, linear chirp effects on vibrational coherences in poly-atomics are investigated experimentally and theoretically. Chirped pump-impulsive probe experiments are reported for Sulforhodamine-B ("Kiton Red"), Betaine-30 and Oxazine-1 in ethanol solutions with <10 fs resolution. Numerical simulations, including numerous displaced modes and electronic dephasing, are conducted to reproduce experimental results. Through semi-quantitative reproduction of experimental results in all three systems we show that the effect of group velocity dispersion (GVD) on the buildup of ground state wave-packets depends on the pulse spectrum, on the displacements of vibrational modes upon excitation, on the detuning of the excitation pulses from resonance, and on electronic dephasing rates. Akin to scenarios described for frequency-domain resonance Raman, within the small-displacement regime each mode responds to excitation chirp independently and the optimal GVD is mode-specific. Highly-displaced modes entangle the dynamics of excitation in different modes, requiring a multi-dimensional description of the response. Rapid photochemistry and ultrafast electronic dephasing narrow the window of opportunity for coherent manipulations, leading to a reduced and similar optimal chirp for different modes. Finally, non-intuitive coherent aspects of chirp "following" are predicted in the small

Role of depth and location of minima of a double-well potential on vibrational resonance

International Nuclear Information System (INIS)

Rajasekar, S; Jeyakumari, S; Chinnathambi, V; Sanjuan, M A F

2010-01-01

We report our investigation into the role of depth and location of minima of a double-well potential on vibrational resonance in both underdamped and overdamped Duffing oscillators. The systems are driven by both low- and high-frequency periodic forces. We obtain theoretical expressions for the amplitude g of the high-frequency force at which resonances occur. The depth and location of the minima of the potential wells have a distinct effect on vibrational resonance in the underdamped and overdamped cases. In the underdamped system at least one resonance and at most two resonances occur and the number of resonances can be altered by varying the depth and location of the minima of the potential wells. We show that in the overdamped system there is always one and only one resonance, and the value of g at which resonance occurs is independent of the depth of the wells, but varies linearly with the locations of the minima of the wells.

Vibrational spectroscopy on intermolecular interactions in solutions and at interfaces

NARCIS (Netherlands)

Nissink, Johannes Wilhelmus Maria

1999-01-01

In recent years, considerable progress has been made in the areas of molecular recognition and surface analysis. These fields meet in the field of sensor development, where the interaction between molecules and a suitably modified surface is of utmost importance. Vibrational spectroscopy is quite

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)

Periodontal tissue activation by vibration: intermittent stimulation by resonance vibration accelerates experimental tooth movement in rats.

Science.gov (United States)

Nishimura, Makoto; Chiba, Mirei; Ohashi, Toshiro; Sato, Masaaki; Shimizu, Yoshiyuki; Igarashi, Kaoru; Mitani, Hideo

2008-04-01

Accelerating the speed of orthodontic tooth movement should contribute to the shortening of the treatment period. This would be beneficial because long treatment times are a negative aspect of orthodontic treatment. In this study, we evaluated the effects of mechanical stimulation by resonance vibration on tooth movement, and we showed the cellular and molecular mechanisms of periodontal ligament responses. The maxillary first molars of 6-week-old male Wistar rats were moved to the buccal side by using an expansive spring for 21 days (n = 6, control group), and the amount of tooth movement was measured. Additional vibrational stimulation (60 Hz, 1.0 m/s(2)) was applied to the first molars by using a loading vibration system for 8 minutes on days 0, 7, and 14 during orthodontic tooth movement (n = 6, experimental group). The animals were killed under anesthesia, and each maxilla was dissected. The specimens were fixed, decalcified, and embedded in paraffin. Sections were used for immunohistochemical analysis of receptor activator of NF kappa B ligand (RANKL) expression. The number of osteoclasts in the alveolar bone was counted by using TRAP staining, and the amount of root resorption was measured in sections stained with hematoxylin and eosin. The average resonance frequency of the maxillary first molar was 61.02 +/- 8.38 Hz. Tooth movement in the experimental group was significantly greater than in the control group (P vibration might accelerate orthodontic tooth movement via enhanced RANKL expression in the periodontal ligament without additional damage to periodontal tissues such as root resorption.

The digital holographic interferometry in resonant acoustic spectroscopy

International Nuclear Information System (INIS)

GAPONOV, V.E.; AZAMATOV, Z.T.; REDKORECHEV, V.I.; ISAEV, A.M.

2014-01-01

The opportunities of application of digital holographic interferometry method for studies of shapes of resonant modes in resonant acoustic spectroscopy are shown. The results of experimental measurements and analytical calculations are submitted. (authors)

Nuclear magnetic resonance spectroscopy

International Nuclear Information System (INIS)

Rueterjans, H.

1987-01-01

Contributions by various authors who are working in the field of NMR imaging present the current status and the perspectives of in-vivo nuclear magnetic resonance spectroscopy, explaining not only the scientific and medical aspects, but also technical and physical principles as well as questions concerning practical organisation and training, and points of main interest for further research activities. (orig./TRV) [de

Magnetic resonance spectroscopy and imaging in cerebral ischemia

International Nuclear Information System (INIS)

Rijen, P.C. van.

1991-01-01

In-vivo proton and phosphorus magnetic resonance spectroscopy was used to detect changes in cerebral metabolism during ischemia and other types of metabolic stress. Magnetic resonance imaging was performed in an animal model to observe morphological alterations during focal cerebral ischemia. Spectroscopy was performed in animal models with global ischemia, in volunteers during hyperventilation and pharmaco-logically altered cerebral perfusion, and in patients with acute and prolonged focal cerebral ischemia. (author). 396 refs.; 44 figs.; 14 tabs

Resonance-enhanced multiphoton ionization (REMPI) spectroscopy of bromobenzene and its perdeuterated isotopologue: Assignment of the vibrations of the S{sub 0}, S{sub 1}, and D{sub 0}{sup +} states of bromobenzene and the S{sub 0} and D{sub 0}{sup +} states of iodobenzene

Energy Technology Data Exchange (ETDEWEB)

Andrejeva, Anna; Tuttle, William D.; Harris, Joe P.; Wright, Timothy G., E-mail: Tim.Wright@nottingham.ac.uk [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)

2015-12-28

We report vibrationally resolved spectra of the S{sub 1}←S{sub 0} transition of bromobenzene using resonance-enhanced multiphoton ionization spectroscopy. We study bromobenzene-h{sub 5} as well as its perdeuterated isotopologue, bromobenzene-d{sub 5}. The form of the vibrational modes between the isotopologues and also between the S{sub 0} and S{sub 1} electronic states is discussed for each species, allowing assignment of the bands to be achieved and the activity between states and isotopologues to be established. Vibrational bands are assigned utilizing quantum chemical calculations, previous experimental results, and isotopic shifts. Previous work and assignments of the S{sub 1} spectra are discussed. Additionally, the vibrations in the ground state cation, D{sub 0}{sup +}, are considered, since these have also been used by previous workers in assigning the excited neutral state spectra. We also examine the vibrations of iodobenzene in the S{sub 0} and D{sub 0}{sup +} states and comment on the previous assignments of these. In summary, we have been able to assign the corresponding vibrations across the whole monohalobenzene series of molecules, in the S{sub 0}, S{sub 1}, and D{sub 0}{sup +} states, gaining insight into vibrational activity and vibrational couplings.

Computer Assisted Instruction (Cain) For Nuclear Magnetic Resonance Spectroscopy

International Nuclear Information System (INIS)

Jaturonrusmee, Wasna; Arthonvorakul, Areerat; Assateranuwat, Adisorn

2005-10-01

A computer assisted instruction program for nuclear magnetic resonance spectroscopy was developed by using Author ware 5.0, Adobe Image Styler 1.0, Adobe Photo shop 7.0 and Flash MX. The contents included the basic theory of 1H and 13C nuclear magnetic resonance (NMR) spectroscopy, the instrumentation of NMR spectroscopy, the two dimensional (2D) NMR spectroscopy and the interpretation of NMR spectra. The program was also provided examples, and exercises, with emphasis on NMR spectra interpretation to determine the structure of unknown compounds and solutions for self study. The questionnaire from students showed that they were very satisfied with the software

Electron paramagnetic resonance and Raman spectroscopy studies on carbon-doped MgB2 superconductor nanomaterials

International Nuclear Information System (INIS)

Bateni, Ali; Somer, Mehmet; Erdem, Emre; Repp, Sergej; Weber, Stefan; Acar, Selcuk; Kokal, Ilkin; Häßler, Wolfgang

2015-01-01

Undoped and carbon-doped magnesium diboride (MgB 2 ) samples were synthesized using two sets of mixtures prepared from the precursors, amorphous nanoboron, and as-received amorphous carbon-doped nanoboron. The microscopic defect structures of carbon-doped MgB 2 samples were systematically investigated using X-ray powder diffraction, Raman and electron paramagnetic resonance spectroscopy. Mg vacancies and C-related dangling-bond active centers could be distinguished, and sp 3 -hybridized carbon radicals were detected. A strong reduction in the critical temperature T c was observed due to defects and crystal distortion. The symmetry effect of the latter is also reflected on the vibrational modes in the Raman spectra

Vibrational correlation between conjugated carbonyl and diazo modes studied by single- and dual-frequency two-dimensional infrared spectroscopy

Science.gov (United States)

Maekawa, Hiroaki; Sul, Soohwan; Ge, Nien-Hui

2013-08-01

We have applied infrared three-pulse photon echo and single- and dual-frequency 2D IR spectroscopy to the ester Cdbnd O and diazo Ndbnd N stretching modes in ethyl diazoacetate (EDA), and investigated their vibrational frequency fluctuations and correlation. The two modes exhibit different vibrational dynamics and 2D lineshape, which are well simulated by frequency-frequency correlation functions (FFCFs) with two decaying components. Although the FT IR spectrum shows a single Cdbnd O band, absolute magnitude 2D IR nonrephasing spectrum displays spectral signatures supporting the presence of cis and trans conformations. The cross-peak inclined toward the anti-diagonal in the dual-frequency 2D IR spectrum, indicating that the frequency fluctuations of the two modes are anticorrelated. This behavior is attributed to anticorrelated change in the bond orders when solvent and structural fluctuations causes EDA to adopt a different mixture of the two dominant resonance structures. The effects of cross FFCF on the cross-peak line shape are discussed.

Vibrational spectroscopy of the borate mineral kotoite Mg₃(BO₃)₂.

Science.gov (United States)

Frost, Ray L; Xi, Yunfei

2013-02-15

Vibrational spectroscopy has been used to assess the structure of kotoite a borate mineral of magnesium which is isostructural with jimboite. The mineral is orthorhombic with point group: 2/m 2/m 2/m. The mineral has the potential as a new memory insulator material. The mineral has been characterised by a combination of Raman and infrared spectroscopy. The Raman spectrum is dominated by a very intense band at 835 cm(-1), assigned to the symmetric stretching mode of tetrahedral boron. Raman bands at 919, 985 and 1015 cm(-1) are attributed to the antisymmetric stretching modes of tetrahedral boron. Kotoite is strictly an hydrous borate mineral. An intense Raman band observed at 3559 cm(-1) is attributed to the stretching vibration of hydroxyl units, more likely to be associated with the borate mineral hydroxyborate. The lack of observation of water bending modes proves the absence of water in the kotoite structure. Copyright © 2012 Elsevier B.V. All rights reserved.

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...

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.

Magnetic resonance spectroscopy

International Nuclear Information System (INIS)

Meyerhoff, D.J.; Weiner, M.W.

1989-01-01

A major function of the liver is regulation of carbohydrate, lipid, and nitrogen metabolism. Food is absorbed by the intestines and transported to the liver by the portal circulation. Substrates are metabolized and stored in the liver to maintain optimal blood concentrations of glucose and lipids. Ammonia generated in the gastrointestinal tract is converted to urea in the liver by the urea cycle. Various forms of liver disease are associated with disorders of carbohydrate, fat, and nitrogen metabolism. Therefore the ability to characterize liver metabolism noninvasively is of potential diagnostic value. Magnetic resonance spectroscopy (MRS) provides information about tissue metabolism by measuring concentrations of metabolites. However, to determine the anatomic location from which spectroscopic signals are derived, MRS could be performed in conjunction with MRI. This paper summarizes the current experience with spectroscopy ion animal models of human disease and reviews the clinical experience with hepatic MRS to date

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....

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.

Nuclear level mixing resonance spectroscopy

International Nuclear Information System (INIS)

Coussement, R.; Put, P.; Scheveneels, G.; Hardeman, F.

1985-01-01

The existent methods for measuring quadrupole interactions are not suited to nuclei with lifetimes in the micro-seconds to minutes region. AD/NQR, a possible candidate in this lifetime gap, has not yet succeeded in overcoming its predicted difficulties. A new resonant method, recently developed and based on the principles of level mixing (cfr atomic spectroscopy) covers this less accessible lifetime range. Many other kinds of resonances can be described according to the level mixing formalism. The particular example of NMR as a level mixing resonance (LMR) is discussed. The underlying theory of LMR and its important consequences, leading to some interesting features of the method, is briefly formulated. Two successfully performed measurements demonstrate the feasibility and the predicted characteristics of this new promising method. (orig.)

Clinical magnetic resonance: imaging and spectroscopy

International Nuclear Information System (INIS)

Andrew, E.R.; Bydder, Graeme; Griffiths, John; Iles, Richard; Styles, Peter

1990-01-01

This book begins with a readable, comprehensive but non-mathematical introduction to the basic underlying principles of magnetic resonance. Further chapters include information on the theory and principles of MRI and MRS, the interpretation of MR images, the clinical applications and scope of MRI and MRS, practical aspects of spectroscopy and magnetic resonance, and also the practical problems associated with the siting, safety and operation of large MRI and MRS equipment. (author)

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 < .05). Stochastic resonance whole-body vibration training is an option in the primary prevention of balance-related injury at work. Copyright 2014, SLACK Incorporated.

Vibrational Resonance in an Overdamped System with a Sextic Double-Well Potential

Institute of Scientific and Technical Information of China (English)

WANG Can-Jun

2011-01-01

The phenomenon of vibrational resonance (VR) in an overdamped system with a sextic double-well potential under the excitation of two different periodic signals is investigated. The approximate analytical expression of the resonance amplitude Q at the low-frequency u is obtained. The VR is observed, and the values of B (the amplitude of the high-frequency signal) and Q (the frequency of the high-frequency signal) at which VR occurs are determined. Moreover, the relationship between B and Q is revealed. The theoretical predictions are found to be in good agreement with the numerical results.%@@ The phenomenon of vibrational resonance(VR)in an overdamped system with a sextic double-well potential under the excitation of two different periodic signals is investigated.The approximate analytical expression of the resonance amplitude Q at the low-frequency ω is obtained.The VR is observed,and the values of B(the amplitude of the high-frequency signal)and Ω(the frequency of the high-frequency signal)at which VR occurs are determined.Moreover,the relationship between B and Ω is revealed.The theoretical predictions are found to be in good agreement with the numerical results.

Bandshapes in vibrational spectroscopy

International Nuclear Information System (INIS)

Dijkman, F.G.

1978-01-01

A detailed account is given of the development of modern bandshape theories since 1965. An investigation into the relative contributions of statistical irreversible relaxation processes is described, for a series of molecules in which gradually the length of one molecular axis is increased. An investigation into the theoretical and experimental investigation of the broadening brought about by the effect of fluctuating intermolecular potentials on the vibrational frequency is also described. The effect of an intermolecular perturbative potential on anharmonic and Morse oscillators is discussed and the results are presented of a computation on the broadening of the vibrational band of some diatomic molecules in a rigid lattice type solvent. The broadening of the OH-stretching vibration in a number of aliphatic alcohols, the vibrational bandshapes of the acetylenic C-H stretching vibration and of the symmetric methyl stretching vibration are investigated. (Auth./ C.F.)

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......,4-diaminobutane, no sign of intramolecular N-H···N hydrogen bonds were identified in the overtone spectra. However, theoretical analyzes indicate that intramolecular N-H···N hydrogen bonds are present in all three diamines if two hydrogen atoms on one of the methylene groups are substituted with triuoromethyl...

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.

Characterizing interstate vibrational coherent dynamics of surface adsorbed catalysts by fourth-order 3D SFG spectroscopy

Science.gov (United States)

Li, Yingmin; Wang, Jiaxi; Clark, Melissa L.; Kubiak, Clifford P.; Xiong, Wei

2016-04-01

We report the first fourth-order 3D SFG spectroscopy of a monolayer of the catalyst Re(diCN-bpy)(CO)3Cl on a gold surface. Besides measuring the vibrational coherences of single vibrational modes, the fourth-order 3D SFG spectrum also measures the dynamics of interstate coherences and vibrational coherences states between two vibrational modes. By comparing the 3D SFG to the corresponding 2D and third-order 3D IR spectroscopy of the same molecules in solution, we found that the interstate coherences exist in both liquid and surface systems, suggesting that the interstate coherence is not disrupted by surface interactions. However, by analyzing the 3D spectral lineshape, we found that the interstate coherences also experience non-negligible homogenous dephasing dynamics that originate from surface interactions. This unique ability of determining interstate vibrational coherence dynamics of the molecular monolayer can help in understanding of how energy flows within surface catalysts and other molecular monolayers.

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.

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...

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.

Trends in resonance ionization spectroscopy

International Nuclear Information System (INIS)

Hurst, G.S.

1986-01-01

The author reviews the history of resonance ionization spectroscopy and then comments on the delineations of RIS with reference to many related laser processes. The substance of the paper deals with the trends in RIS and especially how the needs for sensitive analytical methods have overshadowed the orginal plan to study excited species. 9 refs., 1 fig

Torsional, Vibrational and Vibration-Torsional Levels in the S_{1} and Ground Cationic D_{0}^{+} States of Para-Fluorotoluene

Science.gov (United States)

Gardner, Adrian M.; Tuttle, William Duncan; Whalley, Laura E.; Claydon, Andrew; Carter, Joseph H.; Wright, Timothy G.

2017-06-01

The S_{1} electronic state and ground state of the cation of para-fluorotoluene (pFT) have been investigated using resonance-enhanced multiphoton ionization (REMPI) spectroscopy and zero-kinetic-energy (ZEKE) spectroscopy. Here we focus on the low wavenumber region where a number of "pure" torsional, fundamental vibrational and vibration-torsional levels are expected; assignments of observed transitions are discussed, which are compared to results of published work on toluene (methylbenzene) from the Lawrance group. The similarity in the activity observed in the excitation spectrum of the two molecules is striking. A. M. Gardner, W. D. Tuttle, L. Whalley, A. Claydon, J. H. Carter and T. G. Wright, J. Chem. Phys., 145, 124307 (2016). J. R. Gascooke, E. A. Virgo, and W. D. Lawrance J. Chem. Phys., 143, 044313 (2015).

Vibrational Spectroscopy on Photoexcited Dye-Sensitized Films via Pump-Degenerate Four-Wave Mixing.

Science.gov (United States)

Abraham, Baxter; Fan, Hao; Galoppini, Elena; Gundlach, Lars

2018-03-01

Molecular sensitization of semiconductor films is an important technology for energy and environmental applications including solar energy conversion, photocatalytic hydrogen production, and water purification. Dye-sensitized films are also scientifically complex and interesting systems with a long history of research. In most applications, photoinduced heterogeneous electron transfer (HET) at the molecule/semiconductor interface is of critical importance, and while great progress has been made in understanding HET, many open questions remain. Of particular interest is the role of combined electronic and vibrational effects and coherence of the dye during HET. The ultrafast nature of the process, the rapid intramolecular vibrational energy redistribution, and vibrational cooling present complications in the study of vibronic coupling in HET. We present the application of a time domain vibrational spectroscopy-pump-degenerate four-wave mixing (pump-DFWM)-to dye-sensitized solid-state semiconductor films. Pump-DFWM can measure Raman-active vibrational modes that are triggered by excitation of the sample with an actinic pump pulse. Modifications to the instrument for solid-state samples and its application to an anatase TiO 2 film sensitized by a Zn-porphyrin dye are discussed. We show an effective combination of experimental techniques to overcome typical challenges in measuring solid-state samples with laser spectroscopy and observe molecular vibrations following HET in a picosecond time window. The cation spectrum of the dye shows modes that can be assigned to the linker group and a mode that is localized on the Zn-phorphyrin chromophore and that is connected to photoexcitation.

Photochemical cycle of bacteriorhodopsin studied by resonance Raman spectroscopy.

Science.gov (United States)

Stockburger, M; Klusmann, W; Gattermann, H; Massig, G; Peters, R

1979-10-30

Individual species of the photochemical cycle of bacteriorhodopsin, a retinal-protein complex of Halobacteria, were studied in aqueous suspensions of the "purple membrane" at room temperature by resonance Raman (RR) spectroscopy with flow systems. Two pronounced deuterium shifts were found in the RR spectra of the all-trans complex BR-570 in H2O-D2O suspensions. The first is ascribed to C=NH+ (C=ND+) stretching vibrations of the protonated Schiff base which links retinal to opsin. The second is assigned tentatively to an "X-H" ("X-D") bending mode, where "X" is an atom which carries an exchangeable proton. A RR spectrum of the 13-cis-retinal complex "BR-548" could be deduced from spectra of the dark-adapted purple membrane. The RR spectrum of the M-412 intermediate was monitored in a double-beam pump-probe experiment. The main vibrational features of the intermediate M' in the reaction M-412 in equilibrium hv M' leads to delta BR-570 could be deduced from a photostationary mixture of M-412 and M'. Difference procedures were applied to obtain RR spectra of the L-550 intermediate and of two new long-lived species, R1'-590 and R2-550. From kinetic data it is suggested that T1'-590 links the proton-translocating cycle to the "13-cis" cycle of BR-548. The protonation and isomeric states of the different species are discussed in light of the new spectroscopic and kinetic data. It is found that conformational changes during the photochemical cycle play an important role.

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.

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 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.

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.

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.

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.

Indirect absorption spectroscopy using quantum cascade lasers: mid-infrared refractometry and photothermal spectroscopy.

Science.gov (United States)

Pfeifer, Marcel; Ruf, Alexander; Fischer, Peer

2013-11-04

We record vibrational spectra with two indirect schemes that depend on the real part of the index of refraction: mid-infrared refractometry and photothermal spectroscopy. In the former, a quantum cascade laser (QCL) spot is imaged to determine the angles of total internal reflection, which yields the absorption line via a beam profile analysis. In the photothermal measurements, a tunable QCL excites vibrational resonances of a molecular monolayer, which heats the surrounding medium and changes its refractive index. This is observed with a probe laser in the visible. Sub-monolayer sensitivities are demonstrated.

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...

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.

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.

Through tissue imaging of a live breast cancer tumour model using handheld surface enhanced spatially offset resonance Raman spectroscopy (SESORRS).

Science.gov (United States)

Nicolson, Fay; Jamieson, Lauren E; Mabbott, Samuel; Plakas, Konstantinos; Shand, Neil C; Detty, Michael R; Graham, Duncan; Faulds, Karen

2018-04-21

In order to improve patient survival and reduce the amount of unnecessary and traumatic biopsies, non-invasive detection of cancerous tumours is of imperative and urgent need. Multicellular tumour spheroids (MTS) can be used as an ex vivo cancer tumour model, to model in vivo nanoparticle (NP) uptake by the enhanced permeability and retention (EPR) effect. Surface enhanced spatially offset Raman spectroscopy (SESORS) combines both surface enhanced Raman spectroscopy (SERS) and spatially offset Raman spectroscopy (SORS) to yield enhanced Raman signals at much greater sub-surface levels. By utilizing a reporter that has an electronic transition in resonance with the laser frequency, surface enhanced resonance Raman scattering (SERRS) yields even greater enhancement in Raman signal. Using a handheld SORS spectrometer with back scattering optics, we demonstrate the detection of live breast cancer 3D MTS containing SERRS active NPs through 15 mm of porcine tissue. False color 2D heat intensity maps were used to determine tumour model location. In addition, we demonstrate the tracking of SERRS-active NPs through porcine tissue to depths of up to 25 mm. This unprecedented performance is due to the use of red-shifted chalcogenpyrylium-based Raman reporters to demonstrate the novel technique of surface enhanced spatially offset resonance Raman spectroscopy (SESORRS) for the first time. Our results demonstrate a significant step forward in the ability to detect vibrational fingerprints from a tumour model at depth through tissue. Such an approach offers significant promise for the translation of NPs into clinical applications for non-invasive disease diagnostics based on this new chemical principle of measurement.

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.

Resonance Ionization Mass Spectrometry (RIMS): applications in spectroscopy and chemical dynamics

International Nuclear Information System (INIS)

Naik, P.D.; Kumar, Awadhesh; Upadhyaya, Hari; Bajaj, P.N.

2009-01-01

Resonance ionization is a photophysical process wherein electromagnetic radiation is used to ionize atoms, molecules, transient species, etc., by exciting them through their quantum states. The number of photons required to ionize depends on the species being investigated and energy of the photon. Once a charged particle is produced, it is easy to detect it with high efficiency. With the advent of narrow band high power pulsed and cw tunable dye lasers, it has blossomed into a powerful spectroscopic and analytical technique, commonly known as resonance ionization spectroscopy (RIS)/resonance enhanced multiphoton ionization (REMPI). The alliance of resonance ionization with mass spectrometry has grown into a still more powerful technique, known as resonance ionization mass spectrometry (RIMS), which has made significant contributions in a variety of frontier areas of research and development, such as spectroscopy, chemical dynamics, analytical chemistry, cluster science, surface science, radiochemistry, nuclear physics, biology, environmental science, material science, etc. In this article, we shall describe the application of resonance ionization mass spectrometry to spectroscopy of uranium and chemical dynamics of polyatomic molecules

Characterization of polymer surface structure and surface mechanical behaviour by sum frequency generation surface vibrational spectroscopy and atomic force microscopy

International Nuclear Information System (INIS)

Opdahl, Aric; Koffas, Telly S; Amitay-Sadovsky, Ella; Kim, Joonyeong; Somorjai, Gabor A

2004-01-01

Sum frequency generation (SFG) vibrational spectroscopy and atomic force microscopy (AFM) have been used to study polymer surface structure and surface mechanical behaviour, specifically to study the relationships between the surface properties of polymers and their bulk compositions and the environment to which the polymer is exposed. The combination of SFG surface vibrational spectroscopy and AFM has been used to study surface segregation behaviour of polyolefin blends at the polymer/air and polymer/solid interfaces. SFG surface vibrational spectroscopy and AFM experiments have also been performed to characterize the properties of polymer/liquid and polymer/polymer interfaces, focusing on hydrogel materials. A method was developed to study the surface properties of hydrogel contact lens materials at various hydration conditions. Finally, the effect of mechanical stretching on the surface composition and surface mechanical behaviour of phase-separated polyurethanes, used in biomedical implant devices, has been studied by both SFG surface vibrational spectroscopy and AFM. (topical review)

Resonant metallic nanostructures for enhanced terahertz spectroscopy

KAUST Repository

Toma, A.; Tuccio, S.; Prato, M.; De Donato, F.; Perucchi, A.; Di Pietro, P.; Marras, S.; Liberale, Carlo; Zaccaria, R. Proietti; De Angelis, F.; Manna, L.; Lupi, S.; Di Fabrizio, Enzo M.; Razzari, L.

2015-01-01

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

Ion-cyclotron-resonance- and Fourier-transform-ion-cyclotron-resonance spectroscopy: technology and application

International Nuclear Information System (INIS)

Luederwald, I.

1977-01-01

Instrumentation and technology of Ion-Cyclotron-Resonance and Fourier-Transform-Ion-Cyclotron-Resonance Spectroscopy are described. The method can be applied to studies of ion/molecule reactions in gas phase, to obtain thermodynamic data as gas phase acidity or basicity, proton and electron affinity, and to establish reaction mechanisms and ion structures. (orig.) [de

Characterization and discrimination of human breast cancer and normal breast tissues using resonance Raman spectroscopy

Science.gov (United States)

Wu, Binlin; Smith, Jason; Zhang, Lin; Gao, Xin; Alfano, Robert R.

2018-02-01

Worldwide breast cancer incidence has increased by more than twenty percent in the past decade. It is also known that in that time, mortality due to the affliction has increased by fourteen percent. Using optical-based diagnostic techniques, such as Raman spectroscopy, has been explored in order to increase diagnostic accuracy in a more objective way along with significantly decreasing diagnostic wait-times. In this study, Raman spectroscopy with 532-nm excitation was used in order to incite resonance effects to enhance Stokes Raman scattering from unique biomolecular vibrational modes. Seventy-two Raman spectra (41 cancerous, 31 normal) were collected from nine breast tissue samples by performing a ten-spectra average using a 500-ms acquisition time at each acquisition location. The raw spectral data was subsequently prepared for analysis with background correction and normalization. The spectral data in the Raman Shift range of 750- 2000 cm-1 was used for analysis since the detector has highest sensitivity around in this range. The matrix decomposition technique nonnegative matrix factorization (NMF) was then performed on this processed data. The resulting leave-oneout cross-validation using two selective feature components resulted in sensitivity, specificity and accuracy of 92.6%, 100% and 96.0% respectively. The performance of NMF was also compared to that using principal component analysis (PCA), and NMF was shown be to be superior to PCA in this study. This study shows that coupling the resonance Raman spectroscopy technique with subsequent NMF decomposition method shows potential for high characterization accuracy in breast cancer detection.

Vibrational Fano resonances in the photodetachment of dipole-bound anions

International Nuclear Information System (INIS)

Edwards, Stephen T; Tully, John C; Johnson, Mark A

2012-01-01

A simple model for the photodetachment of dipole-bound anions is proposed where non-adiabatic coupling of vibrational states leads to a Fano resonance in the spectrum. It is found that the shape of the photodetachment spectrum depends significantly on the parameter representing molecular polarizability. The model is also applied to a Fano profile observed in the photodetachment of small water cluster anions.

Electron paramagnetic resonance and Raman spectroscopy studies on carbon-doped MgB{sub 2} superconductor nanomaterials

Energy Technology Data Exchange (ETDEWEB)

Bateni, Ali; Somer, Mehmet, E-mail: emre.erdem@physchem.uni-freiburg.de, E-mail: msomer@ku.edu.tr [Department of Chemistry, Koc University, RumelifeneriYolu, Sariyer, Istanbul (Turkey); Erdem, Emre, E-mail: emre.erdem@physchem.uni-freiburg.de, E-mail: msomer@ku.edu.tr; Repp, Sergej; Weber, Stefan [Institut für Physikalische Chemie, Universität Freiburg, Albertstr. 21, 79104 Freiburg (Germany); Acar, Selcuk; Kokal, Ilkin [Pavezyum Kimya Sanayi Dış Ticaret LTD. ŞTI., Tuzla, Istanbul (Turkey); Häßler, Wolfgang [Leibniz Institute for Solid State and Materials Research Dresden (IFW), P.O. Box 270116, 01171 Dresden (Germany)

2015-04-21

Undoped and carbon-doped magnesium diboride (MgB{sub 2}) samples were synthesized using two sets of mixtures prepared from the precursors, amorphous nanoboron, and as-received amorphous carbon-doped nanoboron. The microscopic defect structures of carbon-doped MgB{sub 2} samples were systematically investigated using X-ray powder diffraction, Raman and electron paramagnetic resonance spectroscopy. Mg vacancies and C-related dangling-bond active centers could be distinguished, and sp{sup 3}-hybridized carbon radicals were detected. A strong reduction in the critical temperature T{sub c} was observed due to defects and crystal distortion. The symmetry effect of the latter is also reflected on the vibrational modes in the Raman spectra.

Conformational analysis of quinine and its pseudo enantiomer quinidine: a combined jet-cooled spectroscopy and vibrational circular dichroism study.

Science.gov (United States)

Sen, Ananya; Bouchet, Aude; Lepère, Valeria; Le Barbu-Debus, Katia; Scuderi, D; Piuzzi, F; Zehnacker-Rentien, A

2012-08-16

Laser-desorbed quinine and quinidine have been studied in the gas phase by combining supersonic expansion with laser spectroscopy, namely, laser-induced fluorescence (LIF), resonance-enhanced multiphoton ionization (REMPI), and IR-UV double resonance experiments. Density funtional theory (DFT) calculations have been done in conjunction with the experimental work. The first electronic transition of quinine and quinidine is of π-π* nature, and the studied molecules weakly fluoresce in the gas phase, in contrast to what was observed in solution (Qin, W. W.; et al. J. Phys. Chem. C2009, 113, 11790). The two pseudo enantiomers quinine and quinidine show limited differences in the gas phase; their main conformation is of open type as it is in solution. However, vibrational circular dichroism (VCD) experiments in solution show that additional conformers exist in condensed phase for quinidine, which are not observed for quinine. This difference in behavior between the two pseudo enantiomers is discussed.

Coadsorption and reaction of H2 and CO on Raney nickel: Neutron vibrational spectroscopy

International Nuclear Information System (INIS)

Kelley, R.D.; Kernforschungsanlage Juelich G.m.b.H.

1983-01-01

Neutron vibration spectroscopy is used to study the adsorption and reaction of H 2 and Co on a catalytic nickel surface. The sample was first exposed to H 2 and than to CO. At low temperatures there is no change of vibrational modes of H in the three-fold site; at a higher temperature changes occur. Some conclusions are drawn on the reaction product. (G.Q.)

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

Science.gov (United States)

Krasnoshchekov, Sergey V; Stepanov, Nikolay F

2013-11-14

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.

Vibrational structures in electron-CO2 scattering below the 2Πu shape resonance

International Nuclear Information System (INIS)

Allan, Michael

2002-01-01

Structures of vibrational origin were discovered in vibrationally inelastic electron-CO 2 cross sections in the energy range 0.4-0.9 eV, well below the 2 Π u shape resonance. They appear in the excitation of higher vibrational levels, in particular the highest members of the Fermi polyads of the type (n, 2m, 0) with n+m=2-4. The lowest two structures, at 0.445 and 0.525 eV, are narrow; higher-lying structures are broader and boomerang-like. The structures are absent when the antisymmetric stretch is co-excited. The structures are interpreted in terms of a wavepacket of the nuclei reflected from a potential surface of the CO 2 - anion in a bent and stretched geometry. A state emerging from the virtual state upon bending and stretching and the state resulting from bending the 2 Π u shape resonance are discussed as possibly being responsible for the structures. (author). Letter-to-the-editor

Studies on the substrate mediated vibrational excitation of CO/Si(100) by means of SFG spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Han, Xu; Lass, Kristian; Balgar, Thorsten; Hasselbrink, Eckart [Universitaet Duisburg-Essen, Fachbereich Chemie, 45117 Essen (Germany)

2009-07-01

Vibrational excitations of adsorbates play an important role in chemical reaction dynamics. In the past decade CO on solid surfaces was chosen as adequate model system for studying vibrational relaxation dynamics. Our work is focused on the energy dissipation of vibrationally excited CO adsorbed on a silicon surface by means of IR/Vis sum frequency generation (SFG) spectroscopy. Here we present studies on substrate mediated excitation of vibrational modes of CO on Si(100) induced by UV radiation. We suppose the observation of highly excited internal stretch vibrations of CO caused by hot electrons generated within the silicon substrate.

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.

Various vibration modes in a silicon ring resonator driven by p–n diode actuators formed in the lateral direction

Science.gov (United States)

Tsushima, Takafumi; Asahi, Yoichi; Tanigawa, Hiroshi; Furutsuka, Takashi; Suzuki, Kenichiro

2018-06-01

In this paper, we describe p–n diode actuators that are formed in the lateral direction on resonators. Because previously reported p–n diode actuators, which were driven by a force parallel to the electrostatic force induced in a p–n diode, were fabricated in the perpendicular direction to the surface, the fabrication process to satisfy the requirement of realizing a p–n junction set in the middle of the plate thickness has been difficult. The resonators in this work are driven by p–n diodes formed in the lateral direction, making the process easy. We have fabricated a silicon ring resonator that has in-plane vibration using p–n–p and n–p–n diode actuators formed in the lateral direction. First, we consider a space charge model that can sufficiently accurately describe the force induced in p–n diode actuators and compare it with the capacitance model used in most computer simulations. Then, we show that multiplying the vibration amplitude calculated by computer simulation by the modification coefficient of 4/3 provides the vibration amplitude in the p–n diode actuators. Good agreement of the theory with experimental results of the in-plane vibration measured for silicon ring resonators is obtained. The computer simulation is very useful for evaluating various vibration modes in resonators driven by the p–n diode actuators. The small amplitude of the p–n diode actuator measured in this work is expected to increase greatly with increased doping of the actuator.

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.

Dissociative electron attachment to vibrationally excited H2 molecules involving the 2Σg+ resonant Rydberg electronic state

International Nuclear Information System (INIS)

Celiberto, R.; Janev, R.K.; Wadehra, J.M.; Tennyson, J.

2012-01-01

Graphical abstract: Dissociative electron attachment cross sections as a function of the incident electron energy and for the initial vibration levels v i = 0–5, 10 of the H 2 molecule. Highlights: ► We calculated electron–hydrogen dissociative attachment cross sections and rates coefficients. ► Collision processes occurring through a resonant Rydberg state are considered. ► Cross sections and rates were obtained for vibrationally excited hydrogen molecules. ► The cross sections exhibit pronounced oscillatory structures. ► A comparison with the process involving the electron–hydrogen resonant ground state is discussed. - Abstract: Dissociative electron attachment cross sections (DEA) on vibrationally excited H 2 molecule taking place via the 2 Σ g + Rydberg-excited resonant state are studied using the local complex potential (LCP) model for resonant collisions. The cross sections are calculated for all initial vibrational levels (v i = 0–14) of the neutral molecule. In contrast to the previously noted dramatic increase in the DEA cross sections with increasing v i , when the process proceeds via the X 2 Σ u + shape resonance of H 2 , for the 2 Σ g + Rydberg resonance the cross sections increase only gradually up to v i = 3 and then decrease. Moreover, the cross sections for v i ⩾ 6 exhibit pronounced oscillatory structures. A discussion of the origin of the observed behavior of calculated cross sections is given. The DEA rate coefficients for all v i levels are also calculated in the 0.5–1000 eV temperature range.

Vibrational Spectroscopies and Chemometry for Nondestructive Identification and Differentiation of Painting Binders

Directory of Open Access Journals (Sweden)

Serena Carlesi

2017-01-01

Full Text Available A comprehensive dataset of vibrational spectra of different natural organic binding media is presented and discussed. The binding media were applied on a glass substrate and analyzed after three months of natural ageing. The combination of Raman and FT-NIR spectroscopies allows for an improved identification of these materials as Raman technique is more informative about the skeletal vibrations, while FT-NIR spectroscopy is more sensitive to the substituents and polar groups. The experimental results are initially discussed in the framework of current spectral assignment. Then, multivariate analysis (PCA is applied leading to differentiation among the samples. The two major principal components allow for a complete separation of the different classes of organic materials. Further differentiation within the same class is possible thanks to the secondary components. The loadings obtained from PCA are discussed on the basis of the spectral assignment leading to clear understanding of the physical basis of this differentiation process.

Radio frequency scanning tunneling spectroscopy for single-molecule spin resonance.

Science.gov (United States)

Müllegger, Stefan; Tebi, Stefano; Das, Amal K; Schöfberger, Wolfgang; Faschinger, Felix; Koch, Reinhold

2014-09-26

We probe nuclear and electron spins in a single molecule even beyond the electromagnetic dipole selection rules, at readily accessible magnetic fields (few mT) and temperatures (5 K) by resonant radio-frequency current from a scanning tunneling microscope. We achieve subnanometer spatial resolution combined with single-spin sensitivity, representing a 10 orders of magnitude improvement compared to existing magnetic resonance techniques. We demonstrate the successful resonant spectroscopy of the complete manifold of nuclear and electronic magnetic transitions of up to ΔI(z)=±3 and ΔJ(z)=±12 of single quantum spins in a single molecule. Our method of resonant radio-frequency scanning tunneling spectroscopy offers, atom-by-atom, unprecedented analytical power and spin control with an impact on diverse fields of nanoscience and nanotechnology.

Vibrational spectroscopy of proteins

International Nuclear Information System (INIS)

Schwaighofer, A.

2013-01-01

Two important steps for the development of a biosensor are the immobilization of the biological component (e.g. protein) on a surface and the enhancement of the signal to improve the sensitivity of detection. To address these subjects, the present work describes Fourier transform infrared (FTIR) investigations of several proteins bound to the surface of an attenuated total reflection (ATR) crystal. Furthermore, new nanostructured surfaces for signal enhancement were developed for use in FTIR microscopy. The mitochondrial redox-protein cytochrome c oxidase (CcO) was incorporated into a protein-tethered bilayer lipid membrane (ptBLM) on an ATR crystal featuring a roughened two-layer gold surface for signal enhancement. Electrochemical excitation by periodic potential pulses at different modulation frequencies was followed by time-resolved FTIR spectroscopy. Phase sensitive detection was used for deconvolution of the IR spectra into vibrational components. A model based on protonation-dependent chemical reaction kinetics could be fitted to the time evolution of IR bands attributed to several different redox centers of the CcO. Further investigations involved the odorant binding protein 14 (OBP14) of the honey bee (Apis mellifera), which was studied using ATR-FTIR spectroscopy and circular dichroism. OBP14 was found to be thermally stable up to 45 °C, thus permitting the potential application of this protein for the fabrication of biosensors. Thermal denaturation measurements showed that odorant binding increases the thermal stability of the OBP-odorant complex. In another project, plasmonic nanostructures were fabricated that enhance the absorbance in FTIR microscopy measurements. The nanostructures are composed of an array of round-shaped insulator and gold discs on top of a continuous gold layer. Enhancement factors of up to ⁓125 could be observed with self-assembled monolayers of dodecanethiol molecules immobilized on the gold surface (author) [de

Facet-specific interaction between methanol and TiO2 probed by sum-frequency vibrational spectroscopy.

Science.gov (United States)

Yang, Deheng; Li, Yadong; Liu, Xinyi; Cao, Yue; Gao, Yi; Shen, Y Ron; Liu, Wei-Tao

2018-04-24

The facet-specific interaction between molecules and crystalline catalysts, such as titanium dioxides (TiO 2 ), has attracted much attention due to possible facet-dependent reactivity. Using surface-sensitive sum-frequency vibrational spectroscopy, we have studied how methanol interacts with different common facets of crystalline TiO 2 , including rutile(110), (001), (100), and anatase(101), under ambient temperature and pressure. We found that methanol adsorbs predominantly in the molecular form on all of the four surfaces, while spontaneous dissociation into methoxy occurs preferentially when these surfaces become defective. Extraction of Fermi resonance coupling between stretch and bending modes of the methyl group in analyzing adsorbed methanol spectra allows determination of the methanol adsorption isotherm. The isotherms obtained for the four surfaces are nearly the same, yielding two adsorbed Gibbs free energies associated with two different adsorption configurations singled out by ab initio calculations. They are ( i ) ∼-20 kJ/mol for methanol with its oxygen attached to a low-coordinated surface titanium, and ( ii ) ∼-5 kJ/mol for methanol hydrogen-bonded to a surface oxygen and a neighboring methanol molecule. Despite similar adsorption energetics, the Fermi resonance coupling strength for adsorbed methanol appears to depend sensitively on the surface facet and coverage.

Resonance Raman Optical Activity and Surface Enhanced Resonance Raman Optical Activity analysis of Cytochrome C

DEFF Research Database (Denmark)

Johannessen, Christian; Abdali, Salim; White, Peter C.

2007-01-01

High quality Resonance Raman (RR) and resonance Raman Optical Activity (ROA) spectra of cytochrome c were obtained in order to perform full assignment of spectral features of the resonance ROA spectrum. The resonance ROA spectrum of cytochrome c revealed a distinct spectral signature pattern due...... to resonance enhanced skeletal porphyrin vibrations, more pronounced than any contribution from the protein back-bone. Combining the intrinsic resonance enhancement of cytochrome c with surface plasmon enhancement by colloidal silver particles, the Surface Enhanced Resonance Raman Scattering (SERRS) and Chiral...... Enhanced Raman Spectroscopy (ChERS) spectra of the protein were successfully obtained at very low concentration (as low as 1 µM). The assignment of spectral features was based on the information obtained from the RR and resonance ROA spectra. Excellent agreement between RR and SERRS spectra is reported...

General principles of vibrational spectroscopies

NARCIS (Netherlands)

Weckhuysen, B.M.; Schoonheydt, R.A.

2000-01-01

Atoms in molecules and solids do not remain in fixed relative positions, but vibrate about some mean position. This vibrational motion is quantized and at room temperature, most of the molecules in a given sample are in their lowest vibrational state. Absorption of electromagnetic radiation with

Kinetics and dynamics of near-resonant vibrational energy transfer in gas ensembles of atmospheric interest

Science.gov (United States)

McCaffery, Anthony J.

2018-03-01

This study of near-resonant, vibration-vibration (V-V) gas-phase energy transfer in diatomic molecules uses the theoretical/computational method, of Marsh & McCaffery (Marsh & McCaffery 2002 J. Chem. Phys. 117, 503 (doi:10.1063/1.1489998)) The method uses the angular momentum (AM) theoretical formalism to compute quantum-state populations within the component molecules of large, non-equilibrium, gas mixtures as the component species proceed to equilibration. Computed quantum-state populations are displayed in a number of formats that reveal the detailed mechanism of the near-resonant V-V process. Further, the evolution of quantum-state populations, for each species present, may be followed as the number of collision cycles increases, displaying the kinetics of evolution for each quantum state of the ensemble's molecules. These features are illustrated for ensembles containing vibrationally excited N2 in H2, O2 and N2 initially in their ground states. This article is part of the theme issue `Modern theoretical chemistry'.

Exploring the resonant vibration of thin plates: Reconstruction of Chladni patterns and determination of resonant wave numbers.

Science.gov (United States)

Tuan, P H; Wen, C P; Chiang, P Y; Yu, Y T; Liang, H C; Huang, K F; Chen, Y F

2015-04-01

The Chladni nodal line patterns and resonant frequencies for a thin plate excited by an electronically controlled mechanical oscillator are experimentally measured. Experimental results reveal that the resonant frequencies can be fairly obtained by means of probing the variation of the effective impedance of the exciter with and without the thin plate. The influence of the extra mass from the central exciter is confirmed to be insignificant in measuring the resonant frequencies of the present system. In the theoretical aspect, the inhomogeneous Helmholtz equation is exploited to derive the response function as a function of the driving wave number for reconstructing experimental Chladni patterns. The resonant wave numbers are theoretically identified with the maximum coupling efficiency as well as the maximum entropy principle. Substituting the theoretical resonant wave numbers into the derived response function, all experimental Chladni patterns can be excellently reconstructed. More importantly, the dispersion relationship for the flexural wave of the vibrating plate can be determined with the experimental resonant frequencies and the theoretical resonant wave numbers. The determined dispersion relationship is confirmed to agree very well with the formula of the Kirchhoff-Love plate theory.

Overlapping β decay and resonance neutron spectroscopy

International Nuclear Information System (INIS)

Raman, S.; Fogelberg, B.

1984-01-01

By carrying out a detailed study of 87 Kr levels, we have shown that delayed neutron spectroscopy can be a viable method for studying individual levels and that a broad resonance-like structure is present in the β-strength distribution. 12 refs., 1 fig

Resonant vibrations of self-interstitials in fcc metals with application to specific heat and neutron scattering

International Nuclear Information System (INIS)

Ram, P.N.; Dederichs, P.H.

1981-07-01

Some aspects of resonant vibrations of self-interstitials in the 100-dumbbell configuration in fcc-metals are discussed by extending previous calculations of Zeller et al. and Schober et al. Employing a simple defect model with nearest-neighbour interaction the local frequency spectrum of the defect is calculated showing several localized modes and low-frequency resonant modes. The change in the total density of states due to the defects is expressed as the derivative of a generalized phase shift which is used to calculate the change in the lattic specific heat due to single interstitials. Inelastic neutron scattering away from the one-phonon lines is proposed as a method to observe the resonant modes induced by self-interstitials. The model calculation in Cu shows that the well defined resonant modes due to dumbbell vibrations have appreciable intensity and could presumably be detected in neutron scattering measurements. The effect of di-interstitials on the phonon dispersion in Al is also discussed. (orig./GSCH)

Atomic motion of resonantly vibrating quartz crystal visualized by time-resolved X-ray diffraction

International Nuclear Information System (INIS)

Aoyagi, Shinobu; Osawa, Hitoshi; Sugimoto, Kunihisa; Fujiwara, Akihiko; Takeda, Shoichi; Moriyoshi, Chikako; Kuroiwa, Yoshihiro

2015-01-01

Transient atomic displacements during a resonant thickness-shear vibration of AT-cut α-quartz are revealed by time-resolved X-ray diffraction under an alternating electric field. The lattice strain resonantly amplified by the alternating electric field is ∼10 4 times larger than that induced by a static electric field. The resonantly amplified lattice strain is achieved by fast displacements of oxygen anions and collateral resilient deformation of Si−O−Si angles bridging rigid SiO 4 tetrahedra, which efficiently transduce electric energy into elastic energy

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.

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.

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.

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.

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.

Periodontitis diagnostics using resonance Raman spectroscopy on saliva

International Nuclear Information System (INIS)

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

2013-01-01

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. (letter)

Vibrational correlation between conjugated carbonyl and diazo modes studied by single- and dual-frequency two-dimensional infrared spectroscopy

International Nuclear Information System (INIS)

Maekawa, Hiroaki; Sul, Soohwan; Ge, Nien-Hui

2013-01-01

Highlights: ► Vibrational dynamics of conjugated C=O and N=N modes of ethyl diazoacetate was studied. ► Their frequency–frequency correlation functions are different. ► The dual-frequency 2D IR spectrum indicates anticorrelated frequency fluctuations. ► Correlation effects on dual-frequency 2D IR spectra are discussed. ► The existence of cis and trans conformers is revealed in 2D IR spectra. - Abstract: We have applied infrared three-pulse photon echo and single- and dual-frequency 2D IR spectroscopy to the ester C=O and diazo N=N stretching modes in ethyl diazoacetate (EDA), and investigated their vibrational frequency fluctuations and correlation. The two modes exhibit different vibrational dynamics and 2D lineshape, which are well simulated by frequency–frequency correlation functions (FFCFs) with two decaying components. Although the FT IR spectrum shows a single C=O band, absolute magnitude 2D IR nonrephasing spectrum displays spectral signatures supporting the presence of cis and trans conformations. The cross-peak inclined toward the anti-diagonal in the dual-frequency 2D IR spectrum, indicating that the frequency fluctuations of the two modes are anticorrelated. This behavior is attributed to anticorrelated change in the bond orders when solvent and structural fluctuations causes EDA to adopt a different mixture of the two dominant resonance structures. The effects of cross FFCF on the cross-peak line shape are discussed

Vibrational correlation between conjugated carbonyl and diazo modes studied by single- and dual-frequency two-dimensional infrared spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Maekawa, Hiroaki; Sul, Soohwan [Department of Chemistry, University of California at Irvine, Irvine, CA 92697-2025 (United States); Ge, Nien-Hui, E-mail: nhge@uci.edu [Department of Chemistry, University of California at Irvine, Irvine, CA 92697-2025 (United States)

2013-08-30

Highlights: ► Vibrational dynamics of conjugated C=O and N=N modes of ethyl diazoacetate was studied. ► Their frequency–frequency correlation functions are different. ► The dual-frequency 2D IR spectrum indicates anticorrelated frequency fluctuations. ► Correlation effects on dual-frequency 2D IR spectra are discussed. ► The existence of cis and trans conformers is revealed in 2D IR spectra. - Abstract: We have applied infrared three-pulse photon echo and single- and dual-frequency 2D IR spectroscopy to the ester C=O and diazo N=N stretching modes in ethyl diazoacetate (EDA), and investigated their vibrational frequency fluctuations and correlation. The two modes exhibit different vibrational dynamics and 2D lineshape, which are well simulated by frequency–frequency correlation functions (FFCFs) with two decaying components. Although the FT IR spectrum shows a single C=O band, absolute magnitude 2D IR nonrephasing spectrum displays spectral signatures supporting the presence of cis and trans conformations. The cross-peak inclined toward the anti-diagonal in the dual-frequency 2D IR spectrum, indicating that the frequency fluctuations of the two modes are anticorrelated. This behavior is attributed to anticorrelated change in the bond orders when solvent and structural fluctuations causes EDA to adopt a different mixture of the two dominant resonance structures. The effects of cross FFCF on the cross-peak line shape are discussed.

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.

Collective vibrational spectra of α- and γ-glycine studied by terahertz and Raman spectroscopy

International Nuclear Information System (INIS)

Shi Yulei; Wang Li

2005-01-01

Terahertz time-domain spectroscopy is used to investigate the absorption and dispersion of polycrystalline α- and γ-glycine in the spectral region 0.5-3.0 THz. The spectra exhibit distinct features in these two crystalline phases. The observed far-infrared responses are attributed to intermolecular vibrational modes mediated by hydrogen bonds. We also measure the Raman spectra of the polycrystalline and dissolved glycine in the frequency range 28-3900 cm -1 . The results show that all the vibrational modes below 200 cm -1 are nonlocalized but are of a collective (phonon-like) nature. Furthermore, the temperature dependence of the Raman spectra of α-glycine agrees with the anharmonicity mechanism of the vibrational potentials

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)

Medulloblastoma: correlation among findings of conventional magnetic resonance imaging, diffusion-weighted imaging and proton magnetic resonance spectroscopy

International Nuclear Information System (INIS)

Fonte, Mariana Vieira de Melo da; Otaduy, Maria Concepcion Garcia; Lucato, Leandro Tavares; Reed, Umbertina Conti; Leite, Claudia da Costa; Costa, Maria Olivia Rodrigues; Amaral, Raquel Portugal Guimaraes; Reed, Umbertina Conti; Rosemberg, Sergio

2008-01-01

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)

Vibration-rotational overtones absorption of solid hydrogens using optoacoustic spectroscopy technique

International Nuclear Information System (INIS)

Vieira, M.M.F.

1985-01-01

Vibrational-rotational overtones absorption solid hydrogens (H 2 , D 2 , HD) is studied using pulsed laser piezoeletric transducer (PULPIT) optoacoustic spectroscopy is studied. A general downward shift in energy from isolated molecular energies is observed. Studying normal-hydrogen it was observed that the phonon excitations associated with double-molecular transitions are predominantly transverse-optical phonons, whereas the excitations associated with single-molecular transitions are predominantly longitudinal - optical phonons. Multiplet structures were observed for certain double transitions in parahydrogen and orthodeuterium. The HD spectrum, besides presenting the sharp zero-phonon lines and the associated phonon side bands, like H 2 and D 2 , showed also two different features. This observation was common to all the transitions involving pure rotational excitation in H 2 and D 2 , which showed broad linewidths. This, together with some other facts (fluorescence lifetime *approx*10 5 sec; weak internal vibration and lattice coupling), led to the proposition of a mechanism for the fast nonradiative relaxation in solid hydrogens, implied from some observed experimental evidences. This relaxation, due to strong coupling, would happen in two steps: the internal vibration modes would relax to the rotational modes of the molecules, and then this rotational modes would relax to the lattice vibration modes. (Author) [pt

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.

Vibrational Characterizations of Zn0.72Li0.28O/Si Thin Films Studied by Fourier Transform Raman Spectroscopy

International Nuclear Information System (INIS)

Myo Myat Thet; Win Kyaw; Yin Maung Maung; Ko Ko Kyaw Soe

2008-03-01

The Zn0.72Li0.28O/Si (x = 0.28mol%) thin layers were fabricated on p-Si(100) substrate with five different process temperature. Vibrational characterizations of those thin films were investigated by FT- Raman spectroscopy. The resulted spectral line characters have been compared with that of Zn0.72Li0.28O/Glass thin films. Some vibrational motions of starting materials and final(candidate) thin films molecules were found in two substrates of glass and Si and vibrational frequencies were assigned by using molecular spectroscopy. Most of the frequencies of starting and final materials were found to be shifted in each of the films of two different substrates.

Ro-vibrational laser spectroscopy of ESD neutrals from chemisorbed species

International Nuclear Information System (INIS)

Burns, A.R.; Stechel, E.B.; Jennison, D.R.

1987-01-01

Ever since the introduction of intense tunable laser radiation, the fields of molecular spectroscopy and dynamics have expanded tremendously. Indeed, with each technical improvement in laser resolution and output power, new applications have emerged with correspondingly increased levels of sophistication and information. In the field of electron-stimulated desorption (ESD), not only has the utilization of lasers resulted in the detection of neutral species, which were previously difficult to observe without specially-designed analyzers, but also the quantum-specific nature of the resonant laser interaction with the neutrals has yielded valuable information concerning internal energies. In this article, we will discuss some of the experimental methods in the application of laser resonance-ionization spectroscopy (RIS) to the study of the ESD of neutrals, in particular, chemisorbed NO and CO desorption from Pt(111). We will also show how the detailed information obtained in these experiments has identified a new desorption mechanism

Historical survey of resonance ionization spectroscopy

International Nuclear Information System (INIS)

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

Exciton–vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates

International Nuclear Information System (INIS)

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

2015-01-01

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

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

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...

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.

Developing and understanding biofluid vibrational spectroscopy: a critical review.

Science.gov (United States)

Baker, Matthew J; Hussain, Shawn R; Lovergne, Lila; Untereiner, Valérie; Hughes, Caryn; Lukaszewski, Roman A; Thiéfin, Gérard; Sockalingum, Ganesh D

2016-04-07

Vibrational spectroscopy can provide rapid, label-free, and objective analysis for the clinical domain. Spectroscopic analysis of biofluids such as blood components (e.g. serum and plasma) and others in the proximity of the diseased tissue or cell (e.g. bile, urine, and sputum) offers non-invasive diagnostic/monitoring possibilities for future healthcare that are capable of rapid diagnosis of diseases via specific spectral markers or signatures. Biofluids offer an ideal diagnostic medium due to their ease and low cost of collection and daily use in clinical biology. Due to the low risk and invasiveness of their collection they are widely welcomed by patients as a diagnostic medium. This review underscores recent research within the field of biofluid spectroscopy and its use in myriad pathologies such as cancer and infectious diseases. It highlights current progresses, advents, and pitfalls within the field and discusses future spectroscopic clinical potentials for diagnostics. The requirements and issues surrounding clinical translation are also considered.

Crack detection and analyses using resonance ultrasonic vibrations in full-size crystalline silicon wafers

International Nuclear Information System (INIS)

Belyaev, A.; Polupan, O.; Dallas, W.; Ostapenko, S.; Hess, D.; Wohlgemuth, J.

2006-01-01

An experimental approach for fast crack detection and length determination in full-size solar-grade crystalline silicon wafers using a resonance ultrasonic vibrations (RUV) technique is presented. The RUV method is based on excitation of the longitudinal ultrasonic vibrations in full-size wafers. Using an external piezoelectric transducer combined with a high sensitivity ultrasonic probe and computer controlled data acquisition system, real-time frequency response analysis can be accomplished. On a set of identical crystalline Si wafers with artificially introduced periphery cracks, it was demonstrated that the crack results in a frequency shift in a selected RUV peak to a lower frequency and increases the resonance peak bandwidth. Both characteristics were found to increase with the length of the crack. The frequency shift and bandwidth increase serve as reliable indicators of the crack appearance in silicon wafers and are suitable for mechanical quality control and fast wafer inspection

Clinical applications of proton magnetic resonance spectroscopy of the brain

International Nuclear Information System (INIS)

Laubenberger, J.; Bayer, S.; Thiel, T.; Hennig, J.; Langer, M.

1998-01-01

In spite of all the scientific advances of the past few years, proton magnetic resonance spectroscopy of the brain has not attained the status of a routine examination technique with clinically accepted indications. The method should be considered as an additional option to MR imaging for inherited and acquired encephalopathic changes as well as, in future, for localization diagnosis of epilepsies. A proton magnetic resonance spectroscopic investigation without a prior intensive clinical and imaging investigation is not useful. Above all, factors influencing metabolite distribution such as for example, serum osmolability must be known. Methodological prerequisites for the clinical application of proton resonance spectroscopy are, first of all, a high stability of the chosen technique as well as a sufficiently certain quantification of metabolites and the availability of a reference group. The use of short echo times is necessary for the quantification of glutamine and the osmolyte myo-inositol. Indications for individual cases in which clinical investigations and MR topography cannot provide sufficient certainty and spectroscopy can furnish additional information are, in addition to uses in neuropediatrics, the suspicion of Alzheimer's dementia, HIV encephalopathy in early manifestations, and unclarified depressions of consciousness accompanying liver cirrhosis. (orig.) [de

Monitoring and trace detection of hazardous waste and toxic chemicals using resonance Raman spectroscopy

International Nuclear Information System (INIS)

Sedlacek, A.J. III; Dougherty, D.R.; Chen, C.L.

1993-01-01

Raman scattering is a coherent, inelastic, two-photon process, which shifts the frequency of an outgoing photon according to the vibrational structure of the irradiated species, thereby providing a unique fingerprint of the molecule. When involving an allowed electronic transition (resonance Raman), this scattering cross section can be enhanced by 10 4 to 10 6 and provides the basis for a viable technique that can monitor and detect trace quantities of hazardous wastes and toxic chemicals. Resonance Raman spectroscopy (RRS) possesses many of the ideal characteristics for monitoring and detecting of hazardous waste and toxic chemicals. Some of these traits are: (1) very high selectivity (chemical specific fingerprints); (2) independence from the excitation wavelength (ability to monitor in the solar blind region); (3) chemical mixture fingerprints are the sum of its individual components (no spectral cross-talk); (4) near independence of the Raman fingerprint to its physical state (very similar spectra for gas, liquid, solid and solutions -- either bulk or aerosols); and (5) insensitivity of the Raman signature to environmental conditions (no quenching). Data from a few chemicals will be presented which illustrate these features. In cases where background fluorescence accompanies the Raman signals, an effective frequency modulation technique has been developed, which can completely eliminate this interference

Double resonance spectroscopy of the D1Πu+ and B′′ B-bar 1Σu+ states near the third dissociation threshold of H2

International Nuclear Information System (INIS)

Ekey, R C; Cordova, A E; Duan, W; Chartrand, A M; McCormack, E F

2013-01-01

Double-resonance laser spectroscopy via the E,F 1 Σ g + ,v ′ =6,J ′ state was used to probe the energy region below the third dissociation limit of molecular hydrogen. Resonantly enhanced multi-photon ionization spectra were recorded by detecting ion production as a function of energy using a time-of-flight mass spectrometer. Energies and line widths for the v = 14–17 levels of the D 1 Π u + state of H 2 are reported and compared to experimental data obtained by using VUV synchrotron light excitation (Dickenson et al 2010 J. Chem. Phys. 133 144317) and fully ab initio non-adiabatic calculations of D 1 Π u + state energies and line widths (Glass-Maujean et al 2012 Phys. Rev. A 86 052507). Several high vibrational levels of the B ′′ B-bar 1 Σ u + state were also observed in this region. Term energies and rotational constants for the v = 67–69 vibrational levels are reported and compared to highly accurate ro-vibrational energy level predictions from fully ab initio non-adiabatic calculations of the first six 1 Σ u + levels of H 2 (Wolniewicz et al 2006 J. Mol. Spectrosc. 238 118). While additional observed transitions can be assigned to other states, several unassigned features in the spectra highlight the need for a fully integrated theoretical treatment of dissociation and ionization to understand the complex pattern of highly vibrationally excited states expected in this region. (paper)

Adsorption of 1- and 2-butylimidazoles at the copper/air and steel/air interfaces studied by sum frequency generation vibrational spectroscopy.

Science.gov (United States)

Casford, Michael T L; Davies, Paul B

2012-07-24

The structure of thin films of 1- and 2-butylimidazoles adsorbed on copper and steel surfaces under air was examined using sum frequency generation (SFG) vibrational spectroscopy in the ppp and ssp polarizations. Additionally, the SFG spectra of both isomers were recorded at 55 °C at the liquid imidazole/air interface for reference. Complementary bulk infrared, reflection-absorption infrared spectroscopy (RAIRS), and Raman spectra of both imidazoles were recorded for assignment purposes. The SFG spectra in the C-H stretching region at the liquid/air interface are dominated by resonances from the methyl end group of the butyl side chain of the imidazoles, indicating that they are aligned parallel or closely parallel to the surface normal. These are also the most prominent features in the SFG spectra on copper and steel. In addition, both the ppp and ssp spectra on copper show resonances from the C-H stretching modes of the imidazole ring for both isomers. The ring C-H resonances are completely absent from the spectra on steel and at the liquid/air interface. The relative intensities of the SFG spectra can be interpreted as showing that, on copper, under air, both butylimidazoles are adsorbed with their butyl side chains perpendicular to the interface and with the ring significantly inclined away from the surface plane and toward the surface normal. The SFG spectra of both imidazoles on steel indicate an orientation where the imidazole rings are parallel or nearly parallel to the surface. The weak C-H resonances from the ring at the liquid/air interface suggest that the tilt angle of the ring from the surface normal at this interface is significantly greater than it is on copper.

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.

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.

Proton magnetic resonance spectroscopy of tubercular breast abscess: report of a case.

Science.gov (United States)

Das, Chandan Jyoti; Medhi, Kunjahari

2008-01-01

In vivo proton magnetic resonance spectroscopy (H-MRS) is a functional imaging modality. When magnetic resonance imaging is coupled with H-MRS, it results in accurate metabolic characterization of various lesions. Proton magnetic resonance spectroscopy has an established role in evaluating malignant breast lesions, and the increasing number of published literature supports the role of H-MRS in patients with breast cancer. However, H-MRS can be of help in evaluating benign breast disease. We present a case of tubercular breast abscess, initial diagnosis of which was suggested based on characteristic lipid pick on H-MRS and was subsequently confirmed by fine needle aspiration biopsy of the breast lesion.

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.

The Fourteenth International Meeting on Time-Resolved Vibrational Spectroscopy (TRVS XIV)

Science.gov (United States)

2010-02-03

conferences covering the use of advanced vibrational spectroscopy for the use of studying time-dependent molecular processes in chemistry, physics ...Netherlands a.huertaviga@uva.nl Neil Hunt Dept of  Physics , University of Strathclyde United Kingdom nhunt@phys.strath.ac Koichi Iwata Gakushuin University...Dasgupta Mark Creelman Sangdeok Shim Biochemical Reaction Dynamics, , , UC B k ler e ey 11:50 AM C W. Zinth, W. J. Schreier, J. Kubon, N. Regner, K

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

KAUST Repository

Krier, James M.; Michalak, William D.; Baker, L. Robert; An, Kwangjin; Komvopoulos, Kyriakos; Somorjai, Gabor A.

2012-01-01

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

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.

Clinical applications of nuclear magnetic resonance spectroscopy: a review

International Nuclear Information System (INIS)

Newman, R.J.

1984-01-01

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. (U.K.)

Fatigue of 1 {mu}m-scale gold by vibration with reduced resonant frequency

Energy Technology Data Exchange (ETDEWEB)

Sumigawa, Takashi, E-mail: sumigawa@cyber.kues.kyoto-u.ac.jp [Department of Mechanical Engineering and Science, Kyoto University, Yoshidahommachi, Sakyo-ku, Kyoto 606-8501 (Japan); Matsumoto, Kenta [Department of Mechanical Engineering and Science, Kyoto University, Yoshidahommachi, Sakyo-ku, Kyoto 606-8501 (Japan); Tsuchiya, Toshiyuki [Department of Micro Engineering, Kyoto University, Yoshidahommachi, Sakyo-ku, Kyoto 606-8501 (Japan); Kitamura, Takayuki [Department of Mechanical Engineering and Science, Kyoto University, Yoshidahommachi, Sakyo-ku, Kyoto 606-8501 (Japan)

2012-10-30

In order to investigate the fatigue strength of micro-metal (1 {mu}m-scale), a testing method using resonant vibration is developed. Although the loading by vibration can solve the difficulties associated with the fatigue experiment of micro-specimen (e.g., specimen gripping and high-cycle loading under tension-compression), it inherently has an excessively high resonance frequency (more than several GHz at least) in a 1 {mu}m-scale metal specimen. For control of the fatigue cycle, the resonance frequency must be reduced to several hundreds of kHz by tuning the specimen shape. We design a cantilever specimen of 1 {mu}m scale gold with a weight at the tip, which reduces the resonant frequency to about 330 kHz. The unique specimen with the test section of 1.26 {mu}m Multiplication-Sign 0.94 {mu}m Multiplication-Sign 1.52 {mu}m is successfully fabricated by a novel technique using a focused ion beam and the tension-compression fatigue cycle is applied to it by means of a piezoelectric actuator. The test section breaks at about 1.6 Multiplication-Sign 10{sup 6} cycles under {Delta}{sigma}/2=230 MPa, which is within the targeted range of this project. It is easy to extend this method to high-cycle fatigue for actual use (including the failure cycles of over 10{sup 8} cycles). The slip bands observed on the surface, which have concavity and convexity similar to the intrusions/extrusions of PSBs, indicate that the failure is induced by the fatigue.

Magnetic resonance imaging for the wrist joint of the coal miners in vibration department

Energy Technology Data Exchange (ETDEWEB)

Zhao, X.Z.; Liu, R.L.; Hu, S.D.; Zhang, W.; Xu, W.X.; Ge, L.X. [Central Hospital of Zaozhuang Mine Corporation, Zaozhuang (China)

2006-04-15

To study the magnetic resonance imaging (MRI) in the wrist joint of coal miners who work in excavation and vibration department. Forty-three coal miners with the hand-arm vibration disease served as the observation group while 20 workers who were not working in the vibration department acted as the control group. The patients in the observation group were divided into five subgroups according to the time when they received vibration. The regularity of the development of signs and symptoms of MRI was observed and analyzed. The hydroarthrosis was most found in MRI. There were significant difference in hydroarthrosis osteoporosis and osteomyelitis between the observation group and the control group. The edema of bone marrow and the avascular necrosis of ossa carpi were found only in the observation group and not found in the control group. The hydroarthrosis and the edema of bone marrow occurred most in the early stage of vibration. The signal in the edema of the bone marrow of the distal end of the radius was decreased in the GE sequence with the specificity. Changes in the wrist joint occur in the early stage of the vibration work, and can be found in the MRI. The edema of the bone marrow of the distal end of the radius is of great value in the diagnosis of the hand-arm vibration disease.

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.

Element-resolved x-ray ferrimagnetic and ferromagnetic resonance spectroscopy

International Nuclear Information System (INIS)

Boero, G; Mouaziz, S; Rusponi, S; Bencok, P; Nolting, F; Stepanow, S; Gambardella, P

2008-01-01

We report on the measurement of element-specific magnetic resonance spectra at gigahertz frequencies using x-ray magnetic circular dichroism (XMCD). We investigate the ferrimagnetic precession of Gd and Fe ions in Gd-substituted yttrium iron garnet, showing that the resonant field and linewidth of Gd precisely coincide with Fe up to the nonlinear regime of parametric excitations. The opposite sign of the Gd x-ray magnetic resonance signal with respect to Fe is consistent with dynamic antiferromagnetic alignment of the two ionic species. Further, we investigate a bilayer metal film, Ni 80 Fe 20 (5 nm)/Ni(50 nm), where the coupled resonance modes of Ni and Ni 80 Fe 20 are separately resolved, revealing shifts in the resonance fields of individual layers but no mutual driving effects. Energy-dependent dynamic XMCD measurements are introduced, combining x-ray absorption and magnetic resonance spectroscopies

Raman Spectroscopy for Homeland Security Applications

Directory of Open Access Journals (Sweden)

Gregory Mogilevsky

2012-01-01

Full Text Available Raman spectroscopy is an analytical technique with vast applications in the homeland security and defense arenas. The Raman effect is defined by the inelastic interaction of the incident laser with the analyte molecule’s vibrational modes, which can be exploited to detect and identify chemicals in various environments and for the detection of hazards in the field, at checkpoints, or in a forensic laboratory with no contact with the substance. A major source of error that overwhelms the Raman signal is fluorescence caused by the background and the sample matrix. Novel methods are being developed to enhance the Raman signal’s sensitivity and to reduce the effects of fluorescence by altering how the hazard material interacts with its environment and the incident laser. Basic Raman techniques applicable to homeland security applications include conventional (off-resonance Raman spectroscopy, surface-enhanced Raman spectroscopy (SERS, resonance Raman spectroscopy, and spatially or temporally offset Raman spectroscopy (SORS and TORS. Additional emerging Raman techniques, including remote Raman detection, Raman imaging, and Heterodyne imaging, are being developed to further enhance the Raman signal, mitigate fluorescence effects, and monitor hazards at a distance for use in homeland security and defense applications.

Novel Chiroptical Analysis of Hemoglobin by Surface Enhanced Resonance Raman Optical Activity Spectroscopy

DEFF Research Database (Denmark)

Brazhe, Nadezda; Brazhe, Alexey; Sosnovtseva, Olga

2010-01-01

The metalloprotein hemoglobin (Hb) was studied using surface enhanced resonance Raman spectroscopy (SERRS) and surface enhanced resonance Raman optical activity (SERROA). The SERROA results are analyzed and compared with the SERRS, and the later to the resonance Raman (RRS) performed on Hb...

Vibrational and electronic spectroscopy of ion-implantation-induced defects in fused silica and crystalline quartz

International Nuclear Information System (INIS)

Arnold, G.W.

1978-01-01

Defects produced by implantation of various atomic species in fused and crystalline SiO 2 were studied using infrared reflection spectroscopy (IRS) with UV-visible spectroscopy. We observe a new vibrational band at 830 cm -1 which is tentatively associated with the creation of two nonbridging O atoms in SiO 4 units. Numerous chemical effects were also observed, including evidence for chemical incorporation of Li and anomalously large O-vacancy production for Al + , B + and Si + implantation

UV-visible and resonance Raman spectroscopy of halogen molecules in clathrate hydrates

Energy Technology Data Exchange (ETDEWEB)

Janda, K.C.; Kerenskaya, G.; Goldsheleger, I.U.; Apkarian, V.A.; Fleischer, E.B. [California Univ., Irvine, CA (United States). Dept. of Chemistry

2008-07-01

Resonance Raman spectroscopy was used to study halogen clathrate hydrate solids. In particular, this paper presented an ultraviolet-visible spectra for a polycrystalline sample of chlorine clathrate hydrate and two single crystal samples of bromine clathrate hydrate. UV-visible spectroscopy was used to study the interactions between the halogen guest molecule and the host water lattice. The spectrum for chlorine hydrate had a strong temperature dependence, while the spectra for bromine clathrate hydrate single crystals had a stable cubic type 2 structure as well as a tetragonal structure. A metastable cubic type 1 structure was also observed. Resonance Raman spectroscopy showed how the molecules fit into the host cages. 25 refs., 2 tabs., 7 figs.

Vibrational Spectroscopy as a Promising Toolbox for Analyzing Functionalized Ceramic Membranes.

Science.gov (United States)

Kiefer, Johannes; Bartels, Julia; Kroll, Stephen; Rezwan, Kurosch

2018-01-01

Ceramic materials find use in many fields including the life sciences and environmental engineering. For example, ceramic membranes have shown to be promising filters for water treatment and virus retention. The analysis of such materials, however, remains challenging. In the present study, the potential of three vibrational spectroscopic methods for characterizing functionalized ceramic membranes for water treatment is evaluated. For this purpose, Raman scattering, infrared (IR) absorption, and solvent infrared spectroscopy (SIRS) were employed. The data were analyzed with respect to spectral changes as well as using principal component analysis (PCA). The Raman spectra allow an unambiguous discrimination of the sample types. The IR spectra do not change systematically with functionalization state of the material. Solvent infrared spectroscopy allows a systematic distinction and enables studying the molecular interactions between the membrane surface and the solvent.

Using vibrational molecular spectroscopy to reveal association of steam-flaking induced carbohydrates molecular structural changes with grain fractionation, biodigestion and biodegradation

Science.gov (United States)

Xu, Ningning; Liu, Jianxin; Yu, Peiqiang

2018-04-01

Advanced vibrational molecular spectroscopy has been developed as a rapid and non-destructive tool to reveal intrinsic molecular structure conformation of biological tissues. However, this technique has not been used to systematically study flaking induced structure changes at a molecular level. The objective of this study was to use vibrational molecular spectroscopy to reveal association between steam flaking induced CHO molecular structural changes in relation to grain CHO fractionation, predicted CHO biodegradation and biodigestion in ruminant system. The Attenuate Total Reflectance Fourier-transform Vibrational Molecular Spectroscopy (ATR-Ft/VMS) at SRP Key Lab of Molecular Structure and Molecular Nutrition, Ministry of Agriculture Strategic Research Chair Program (SRP, University of Saskatchewan) was applied in this study. The fractionation, predicted biodegradation and biodigestion were evaluated using the Cornell Net Carbohydrate Protein System. The results show that: (1) The steam flaking induced significant changes in CHO subfractions, CHO biodegradation and biodigestion in ruminant system. There were significant differences between non-processed (raw) and steam flaked grain corn (P R2 = 0.87, RSD = 0.74, P R2 = 0.87, RSD = 0.24, P < .01). In summary, the processing induced molecular CHO structure changes in grain corn could be revealed by the ATR-Ft/VMS vibrational molecular spectroscopy. These molecular structure changes in grain were potentially associated with CHO biodegradation and biodigestion.

Ultrasonic Resonance Spectroscopy of Composite Rings for Flywheel Rotors

Science.gov (United States)

Harmon, Laura M.; Baaklini, George Y.

2001-01-01

Flywheel energy storage devices comprising multilayered composite rotor systems are being studied extensively for utilization in the International Space Station. These composite material systems were investigated with a recently developed ultrasonic resonance spectroscopy technique. The system employs a swept frequency approach and performs a fast Fourier transform on the frequency spectrum of the response signal. In addition. the system allows for equalization of the frequency spectrum, providing all frequencies with equal amounts of energy to excite higher order resonant harmonics. Interpretation of the second fast Fourier transform, along with equalization of the frequency spectrum, offers greater assurance in acquiring and analyzing the fundamental frequency, or spectrum resonance spacing. The range of frequencies swept in a pitch-catch mode was varied up to 8 MHz, depending on the material and geometry of the component. Single and multilayered material samples, with and without known defects, were evaluated to determine how the constituents of a composite material system affect the resonant frequency. Amplitude and frequency changes in the spectrum and spectrum resonance spacing domains were examined from ultrasonic responses of a flat composite coupon, thin composite rings, and thick composite rings. Also, the ultrasonic spectroscopy responses from areas with an intentional delamination and a foreign material insert, similar to defects that may occur during manufacturing malfunctions, were compared with those from defect-free areas in thin composite rings. A thick composite ring with varying thickness was tested to investigate the full-thickness resonant frequency and any possible bulk interfacial bond issues. Finally, the effect on the frequency response of naturally occurring single and clustered voids in a composite ring was established.

Fermi resonance effects on the vibration modes of hydrogen-passivated boron in silicon

International Nuclear Information System (INIS)

Watkins, G.D.; Fowler, W.B.; Deleo, G.G.; Stavola, M.; Kozuch, D.M.; Pearton, S.J.; Lopata, J.

1990-01-01

10 B - 11 B isotope shifts have been reported recently for the vibrational frequencies of hydrogen (H) and its isotope deuterium (D) in the H-B complex in silicon. The D- 10 B-D 11 B shift was found to be anomalously large. The authors show that this effect finds a natural explanation in a phenomenon called Fermi resonance, arising from a weak anharmonic coupling between the second harmonic of the transverse B vibration and the longitudinal D vibration. The authors present a simple classical explanation of the effect in terms of a parametric oscillator, or a child pumping a swing. They outline a simple quantum mechanical treatment that provides a satisfactory quantitative explanation of the results. The author's calculations also predict infrared absorption at the boron second harmonic frequencies. These are observed for both 10 B and 11 B with intensities and polarization as predicted, providing direct confirmation of the interpretation. The Pankove Si-H-B model, therefore, remains intact

Vibration mode and vibration shape under excitation of a three phase model transformer core

Science.gov (United States)

Okabe, Seiji; Ishigaki, Yusuke; Omura, Takeshi

2018-04-01

Structural vibration characteristics and vibration shapes under three-phase excitation of a archetype transformer core were investigated to consider their influences on transformer noise. Acoustic noise and vibration behavior were measured in a three-limb model transformer core. Experimental modal analysis by impact test was performed. The vibration shapes were measured by a laser scanning vibrometer at different exciting frequencies. Vibration amplitude of the core in out-of-plane direction were relatively larger than those in other two in-plane directions. It was consistent with the result that the frequency response function of the core in out-of-plane direction was larger by about 20 dB or more than those in in-plane directions. There were many vibration modes having bending deformation of limbs in out-of-plane direction. The vibration shapes of the core when excited at 50 Hz and 60 Hz were almost the same because the fundamental frequencies of the vibration were not close to the resonance frequencies. When excitation frequency was 69 Hz which was half of one of the resonance frequencies, the vibration shape changed to the one similar to the resonance vibration mode. Existence of many vibration modes in out-of-plane direction of the core was presumed to be a reason why frequency characteristics of magnetostriction and transformer noise do not coincide.

Nuclear magnetic resonance spectroscopy

International Nuclear Information System (INIS)

Rabenstein, D.L.; Guo, W.

1988-01-01

Nuclear magnetic resonance (NMR) spectroscopy is one of the most widely used instrumental methods, with applications ranging from the characterization of pure compounds by high-resolution NMR to the diagnosis of disease by magnetic resonance imaging (MRI). To give some idea of the wide-spread use of NMR, a computer search for the period 1985-1987 turned up over 500 books and review articles and over 7000 literature citations, not including papers in which NMR was used together with other spectroscopic methods for the routine identification of organic compounds. Consequently, they have by necessity been somewhat selective in the topics they have chosen to cover and in the articles they have cited. In this review, which covers the published literature for the approximate period Sept 1985-Aug 1987, they have focused on new developments and applications of interest to the chemist. First they review recent developments in instrumentation and techniques. Although there have not been any major break-throughs in NMR instrumentation during the past two years, significant refinements have been reported which optimize instrumentation for the demanding multiple pulse experiments in routine use today. Next they review new developments in methods for processing NMR data, followed by reviews of one-dimensional and two-dimensional NMR experiments

Resonance ionization spectroscopy 1990

International Nuclear Information System (INIS)

Parks, J.E.; Omenetto, N.

1991-01-01

The Fifth International Symposium on Resonance Ionization Spectroscopy (RIS) and its Applications was held in Varese, Italy, 16-21 September 1990. Interest in RIS and its applications continues to grow, and RIS is expanding into a more diverse and mature field of study. This maturity was evident in this meeting both in the basic science and understanding of RIS processes and in the number of new and improved applications and techniques. The application of RIS techniques to molecular detection problems made remarkable progress since the last meeting two years ago. Subtle effects pertaining to isotopic discrimination received more theoretical attention, and there now seems to be good understanding of these effects, which can lead to correction procedures and/or methods to avoid isotopic effects. RIS applications were presented in which significant, real world problems were addressed, demonstrating its capability to solve problems that previously could not be accurately solved by other more traditional techniques. The contributions to the conference are grouped under the following major topic headings: physics applications of rare atoms; laser ionization mechanisms - spectroscopy; atomic, molecular and ion sources; molecular RIS; atomic RIS - Rydberg states; environmental trace analysis; biological and medical applications; state selected chemistry; new laser sources and techniques; ultra-high resolution and isotopic selectivity; surface and bulk analysis. (Author)

Vibration-response due to thickness loss on steel plate excited by resonance frequency

Science.gov (United States)

Kudus, S. A.; Suzuki, Y.; Matsumura, M.; Sugiura, K.

2018-04-01

The degradation of steel structure due to corrosion is a common problem found especially in the marine structure due to exposure to the harsh marine environment. In order to ensure safety and reliability of marine structure, the damage assessment is an indispensable prerequisite for plan of remedial action on damaged structure. The main goal of this paper is to discuss simple vibration measurement on plated structure to give image on overview condition of the monitored structure. The changes of vibration response when damage was introduced in the plate structure were investigated. The damage on plate was simulated in finite element method as loss of thickness section. The size of damage and depth of loss of thickness were varied for different damage cases. The plate was excited with lower order of resonance frequency in accordance estimate the average remaining thickness based on displacement response obtain in the dynamic analysis. Significant reduction of natural frequency and increasing amplitude of vibration can be observed in the presence of severe damage. The vibration analysis summarized in this study can serve as benchmark and reference for researcher and design engineer.

Resonant behavior in heat transfer across weak molecular interfaces

Energy Technology Data Exchange (ETDEWEB)

Sklan, Sophia R. [Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Alex Greaney, P. [Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); School of Mechanical, Industrial, and Manufacturing Engineering, Oregon State University, Corvalis, Oregon 97331 (United States); Grossman, Jeffrey C., E-mail: jcg@mit.edu [Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

2013-12-21

Molecular dynamics (MD) simulations are used to study, in detail, the transfer of thermal (vibrational) energy between objects with discrete vibrational spectra to those with a semi-continuum of spectra. The transfer of energy is stochastic and strongly dependent on the instantaneous separation between the bodies. The insight from the MD simulations can be captured with a simple classical model that agrees well with quantum models. This model can be used to optimize systems for efficient frequency selective energy transfer, which can be used in designing a chemical sensor through nanomechanical resonance spectroscopy.

Acoustic resonance spectroscopy intrinsic seals

International Nuclear Information System (INIS)

Olinger, C.T.; Burr, T.; Vnuk, D.R.

1994-01-01

We have begun to quantify the ability of acoustic resonance spectroscopy (ARS) to detect the removal and replacement of the lid of a simulated special nuclear materials drum. Conceptually, the acoustic spectrum of a container establishcs a baseline fingerprint, which we refer to as an intrinsic seal, for the container. Simply removing and replacing the lid changes some of the resonant frequencies because it is impossible to exactly duplicate all of the stress patterns between the lid and container. Preliminary qualitative results suggested that the ARS intrinsic seal could discriminate between cases where a lid has or has not been removed. The present work is directed at quantifying the utility of the ARS intrinsic seal technique, including the technique's sensitivity to ''nuisance'' effects, such as temperature swings, movement of the container, and placement of the transducers. These early quantitative tests support the potential of the ARS intrinsic seal application, but also reveal a possible sensitivity to nuisance effects that could limit environments or conditions under which the technique is effective

Magnetic resonance spectroscopy: clinical application in neuroradiology

International Nuclear Information System (INIS)

Penev, L.

2012-01-01

Full text: Magnetic Resonance Spectroscopy (MRS) provides a non-invasive method of studying metabolism in vivo. Magnetic resonance spectroscopy (MRS) defines neuro chemistry on a regional basis by acquiring a radiofrequency signal with chemical shift from one or many voxels or volumes previously selected on MRI. The tissue's chemical environment determines the frequency of a metabolite peak in an MRS spectrum. Candidates for MRS include: 1 H, 31 P, 13 C, 23 Na, 7 Li, 19 F, 14 N, 15 N, 17 O, 39 K The most commonly studied nuclei are 1 H and 31 P. This lecture is focused on Proton ( 1 H) Spectroscopy. Proton MRS can be added on to conventional MR imaging protocols. It can be used to serially monitor biochemical changes in tumors, stroke, epilepsy, metabolic disorders, infections, and neurodegenerative diseases.The MR spectra do not come labeled with diagnoses. They require interpretation and should always be correlated with the MR images before making a final diagnosis. As a general rule, the single voxel, short TE technique is used to make the initial diagnosis, because the signal-to-noise is high and all metabolites are represented. Multi-voxel, long TE techniques are used to further characterize different regions of a mass and to assess brain parenchyma around or adjacent to the mass. Multi-voxel, long TE techniques are also used to assess response to therapy and to search for tumor recurrence. Each metabolite appears at a specific ppm, and each one reflects specific cellular and biochemical processes

Recent Advances in the Characterization of Gaseous and Liquid Fuels by Vibrational Spectroscopy

Directory of Open Access Journals (Sweden)

Johannes Kiefer

2015-04-01

Full Text Available Most commercial gaseous and liquid fuels are mixtures of multiple chemical compounds. In recent years, these mixtures became even more complicated when the suppliers started to admix biofuels into the petrochemical basic fuels. As the properties of such mixtures can vary with composition, there is a need for reliable analytical technologies in order to ensure stable operation of devices such as internal combustion engines and gas turbines. Vibrational spectroscopic methods have proved their suitability for fuel characterization. Moreover, they have the potential to overcome existing limitations of established technologies, because they are fast and accurate, and they do not require sampling; hence they can be deployed as inline sensors. This article reviews the recent advances of vibrational spectroscopy in terms of infrared absorption (IR and Raman spectroscopy in the context of fuel characterization. The focus of the paper lies on gaseous and liquid fuels, which are dominant in the transportation sector and in the distributed generation of power. On top of an introduction to the physical principles and review of the literature, the techniques are critically discussed and compared with each other.

Materials characterization by resonant ultrasonic spectroscopy method

International Nuclear Information System (INIS)

Cheong, Yong Moo; Jung, H.K.; Joo, Y.S.; Sim, C.M.

2001-01-01

A high temperature resonant ultrasound spectroscopy(RUS) was developed. The dynamic elastic constant of RPV weld, which has various different microstructure was determined by RUS. It was confirmed the RUS method is very sensitive to the microstructures of the material. RUS can be used to monitor the degradation of nuclear materials including neutron irradiation embrittlement through the measurement of dynamic elastic constants, elastic anisotropy, high temperature elastic constant and Q-factor

A high-quality factor of 267 000 micromechanical silicon resonator utilizing TED-free torsional vibration mode

Science.gov (United States)

Nakamura, K.; Naito, Y.; Onishi, K.; Kawakatsu, H.

2012-12-01

In industrial applications of a micromechanical silicon resonator as a physical sensor, a high-quality factor Q and a low-temperature coefficient of Q (TCQ) are required for high sensitivity in a wide temperature range. Although the newly developed thin film encapsulation technique enables a beam to operate with low viscous damping in a vacuum cavity, the Q of a flexural vibration mode is limited by thermo-elastic damping (TED). We proposed a torsional beam resonator which features both a high Q and a low TCQ because theoretically the torsional vibration mode does not suffer from TED. From experiments, Q of 267 000 and TCQ of 1.4 for the 20 MHz torsional vibration mode were observed which were superior to those of the flexural mode. The pressure of the residual gas in the cavity of only 20 pl volume, which is one of the energy loss factors limiting the Q, was successfully estimated to be 1-14 Pa. Finally, the possibilities of improving the Q and the difference of the measured TCQ from a theoretical value were discussed.

Proton magnetic resonance spectroscopy in the fetus.

Science.gov (United States)

Story, Lisa; Damodaram, Mellisa S; Allsop, Joanna M; McGuinness, Amy; Wylezinska, Marzena; Kumar, Sailesh; Rutherford, Mary A

2011-09-01

Magnetic Resonance Imaging (MRI) has become an established technique in fetal medicine, providing complementary information to ultrasound in studies of the brain. MRI can provide detailed structural information irrespective of the position of the fetal head or maternal habitus. Proton Magnetic Resonance Spectroscopy ((1)HMRS) is based on the same physical principles as MRI but data are collected as a spectrum, allowing the biochemical and metabolic status of in vivo tissue to be studied in a non-invasive manner. (1)HMRS has been used to assess metabolic function in the neonatal brain but fetal studies have been limited, primarily due to fetal motion. This review will assess the technique and findings from fetal studies to date. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

Resonant Optical Gradient Force Interaction for Nano-Imaging and-Spectroscopy

Science.gov (United States)

2016-07-19

New J. Phys. 18 (2016) 053042 doi:10.1088/1367-2630/18/5/053042 PAPER Resonant optical gradient force interaction for nano-imaging and -spectroscopy...HonghuaUYang andMarkus BRaschke Department of Physics , Department of Chemistry, and JILA,University of Colorado, Boulder, CO80309,USA E-mail...honghua.yang@colorado.edu andmarkus.raschke@colorado.edu Keywords:nano spectroscopy, optical force, near-field optics Abstract The optical gradient force

The market for magnetic resonance spectroscopy

International Nuclear Information System (INIS)

Carlson, L.

1990-01-01

The medical market is, at present, the most dominant market for low T c superconductors. Indeed, without magnetic resonance imaging (MRI), there would hardly be a low T c superconductor market at all. According to the author, any development that can expand the medical market for MRI machines would be a welcome one. This paper reports how the recent advances in magnetic resonance spectroscopy (MRS) are such a development. While the principle of MRS has bee around as long as MRI, only recently have advances in technique, computer programming and magnet technology allowed MRS to advance to a point where it may become an important technology-one that could increase the medical market for superconductors. The author discussed how MRS can be used to analyze oil core samples for their oil content, oil/water ratios, how the oil is bound and how to extract it

Resolving fine spectral features in lattice vibrational modes using femtosecond coherent spectroscopy

Directory of Open Access Journals (Sweden)

A. Card

2016-02-01

Full Text Available We show resolution of fine spectral features within several Raman active vibrational modes in potassium titanyl phosphate (KTP crystal. Measurements are performed using a femtosecond time-domain coherent anti-Stokes Raman scattering spectroscopy technique that is capable of delivering equivalent spectral resolution of 0.1 cm−1. The Raman spectra retrieved from our measurements show several spectral components corresponding to vibrations of different symmetry with distinctly different damping rates. In particular, linewidths for unassigned optical phonon mode triplet centered at around 820 cm−1 are found to be 7.5 ± 0.2 cm−1, 9.1 ± 0.3 cm−1, and 11.2 ± 0.3 cm−1. Results of our experiments will ultimately help to design an all-solid-state source for sub-optical-wavelength waveform generation that is based on stimulated Raman scattering.

Coherent vibrational dynamics

CERN Document Server

Lanzani, Guglielmo; De Silvestri, Sandro

2007-01-01

Vibrational spectroscopy is a powerful investigation tool for a wide class of materials covering diverse areas in physics, chemistry and biology. The continuous development in the laser field regarding ultrashort pulse generation has led to the possibility of producing light pulses that can follow vibrational motion coupled to the electronic transitions in molecules and solids in real time. Aimed at researchers and graduate students using vibrational spectroscopy, this book provides both introductory chapters as well as more advanced contents reporting on recent progress. It also provides a good starting point for scientists seeking a sound introduction to ultrafast optics and spectroscopic techniques.

High resolution spectroscopy in solids by nuclear magnetic resonance

International Nuclear Information System (INIS)

Bonagamba, T.J.

1991-07-01

The nuclear magnetic resonance (NMR) techniques for High Resolution Spectroscopy in Solids are described. Also the construction project of a partially home made spectrometer and its applications in the characterization of solid samples are shown in detail. The high resolution spectrometer used is implemented with the double resonance multiple pulses sequences and magic angle spinning (MAS) and can be used with solid and liquid samples. The maximum spinning frequency for the MAS experiment is in excess of 5 Khz, the double resonance sequences can be performed with any type of nucleus, in the variable temperature operating range with nitrogen gas: -120 0 C to +160 0 C, and is fully controlled by a Macintosh IIci microcomputer. (author)

Mesoscopic Magnetic Resonance Spectroscopy with a Remote Spin Sensor

Science.gov (United States)

Xie, Tianyu; Shi, Fazhan; Chen, Sanyou; Guo, Maosen; Chen, Yisheng; Zhang, Yixing; Yang, Yu; Gao, Xingyu; Kong, Xi; Wang, Pengfei; Tateishi, Kenichiro; Uesaka, Tomohiro; Wang, Ya; Zhang, Bo; Du, Jiangfeng

2018-06-01

Quantum sensing based on nitrogen-vacancy (N -V ) centers in diamond has been developed as a powerful tool for microscopic magnetic resonance. However, the reported sensor-to-sample distance is limited within tens of nanometers resulting from the cubic decrease of the signal of spin fluctuation with the increasing distance. Here we extend the sensing distance to tens of micrometers by detecting spin polarization rather than spin fluctuation. We detect the mesoscopic magnetic resonance spectra of polarized electrons of a pentacene-doped crystal, measure its two typical decay times, and observe the optically enhanced spin polarization. This work paves the way for the N -V -based mesoscopic magnetic resonance spectroscopy and imaging at ambient conditions.

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.

Nuclear resonance scattering study of iridates, iridium and antimony based pyrochlores

International Nuclear Information System (INIS)

Alexeev, P.

2017-04-01

This thesis shows the first synchrotron-based Moessbauer spectroscopy studies on iridium containing compounds and first vibrational spectroscopy on Sb containing compounds carried out at the P01 beamline of PETRA III. In this context, two types of X-ray monochromators have been developed: a monochromator for 73 keV photons with medium energy resolution, and a high-resolution backscattering monochromator based on a sapphire crystal. The monochromator for 73 keV X-rays is the key instrument for hyperfine spectroscopy on Iridium compounds, while the sapphire backscattering monochromator is purposed to vibrational spectroscopy on any Moessbauer resonances with the transition energies in the 20-50 keV range. Additionally, the signal detection for nuclear resonance scattering experiments at the beamline was significantly improved during this work, inspired by the high energies and low lifetimes of the employed resonances. The first synchrotron-based hyperfine spectroscopy on Iridium-containing compounds was demonstrated by NRS on 73 keV resonance in "1"9"3Ir. The results can be interpreted by dynamical theory of nuclear resonance scattering. In this work, special emphasis is set onto the electronic and magnetic properties of Ir nuclei in IrO_2 and in Ruddlesden-Popper (RP) phases of strontium iridates Sr_n_+_1Ir_nO_3_n_+_1 (n=0,1). These systems are well-suited for studies with X-ray scattering techniques, since the scattered signal contains vast information about the widely tunable crystallographic and electronic structure of these systems; furthermore, studies with X-rays are less limited by absorption from iridium as it is the case for neutron scattering experiments. The hyperfine parameters in IrO_2, SrIrO_3 and Sr_2IrO_4 have been measured via Nuclear Forward Scattering for the first time. Using the dynamical theory of NRS, the temperature and magnetic field dependence of the electric field gradient and magnetic hyperfine field on Ir nucleus have been determined for

Nuclear resonance scattering study of iridates, iridium and antimony based pyrochlores

Energy Technology Data Exchange (ETDEWEB)

Alexeev, P.

2017-04-15

This thesis shows the first synchrotron-based Moessbauer spectroscopy studies on iridium containing compounds and first vibrational spectroscopy on Sb containing compounds carried out at the P01 beamline of PETRA III. In this context, two types of X-ray monochromators have been developed: a monochromator for 73 keV photons with medium energy resolution, and a high-resolution backscattering monochromator based on a sapphire crystal. The monochromator for 73 keV X-rays is the key instrument for hyperfine spectroscopy on Iridium compounds, while the sapphire backscattering monochromator is purposed to vibrational spectroscopy on any Moessbauer resonances with the transition energies in the 20-50 keV range. Additionally, the signal detection for nuclear resonance scattering experiments at the beamline was significantly improved during this work, inspired by the high energies and low lifetimes of the employed resonances. The first synchrotron-based hyperfine spectroscopy on Iridium-containing compounds was demonstrated by NRS on 73 keV resonance in {sup 193}Ir. The results can be interpreted by dynamical theory of nuclear resonance scattering. In this work, special emphasis is set onto the electronic and magnetic properties of Ir nuclei in IrO{sub 2} and in Ruddlesden-Popper (RP) phases of strontium iridates Sr{sub n+1}Ir{sub n}O{sub 3n+1} (n=0,1). These systems are well-suited for studies with X-ray scattering techniques, since the scattered signal contains vast information about the widely tunable crystallographic and electronic structure of these systems; furthermore, studies with X-rays are less limited by absorption from iridium as it is the case for neutron scattering experiments. The hyperfine parameters in IrO{sub 2}, SrIrO{sub 3} and Sr{sub 2}IrO{sub 4} have been measured via Nuclear Forward Scattering for the first time. Using the dynamical theory of NRS, the temperature and magnetic field dependence of the electric field gradient and magnetic hyperfine field

Gravitational Resonance Spectroscopy with an Oscillating Magnetic Field Gradient in the GRANIT Flow through Arrangement

International Nuclear Information System (INIS)

Rebreyend, D.; Pignol, G.; Baeßler, S.; Nesvizhevsky, V. V.; Protasov, K.; Voronin, A.

2014-01-01

Gravitational resonance spectroscopy consists in measuring the energy spectrum of bouncing ultracold neutrons above a mirror by inducing resonant transitions between different discrete quantum levels. We discuss how to induce the resonances with a flow through arrangement in the GRANIT spectrometer, excited by an oscillating magnetic field gradient. The spectroscopy could be realized in two distinct modes (so called DC and AC) using the same device to produce the magnetic excitation. We present calculations demonstrating the feasibility of the newly proposed AC mode

Structure-dependent vibrational dynamics of Mg(BH ₄ ) ₂ polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Dimitrievska, Mirjana; White, James L.; Zhou, Wei; Stavila, Vitalie; Klebanoff, Leonard E.; Udovic, Terrence J.

2016-01-01

The structure-dependent vibrational properties of different Mg(BH4)2 polymorphs (..alpha.., ..beta.., ..gamma.., and ..delta.. phases) were investigated with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH4- anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20-80 meV) are associated with the BH4- librational modes. The features in the intermediate energy region (80-120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features in the high-energy region (120-200 meV) correspond to the BH4- symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. This is explained by the differences in the spatial distribution of BH4- anions within various structures. An example of the possible identification of products after the hydrogenation of MgB2, using NVS measurements, is presented. These results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.

Nuclear magnetic resonance spectroscopy in food applications: a critical appraisal

International Nuclear Information System (INIS)

Divakar, S.

1998-01-01

Usefulness of Nuclear Magnetic Resonance (NMR) spectroscopy in food applications is presented in this review. Some of the basic concepts of NMR pertaining to one-dimensional and two-dimensional techniques, solid-state NMR and Magnetic Resonance Imaging (MRI) are discussed. Food applications dealt with encompass such diverse areas like nature and state of water in foods, detection and quantitation of important constituents of foods, intact food systems and NMR related to food biology. (author)

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.

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

Vibrational spectroscopy and structural analysis of complex uranium compounds (review)

International Nuclear Information System (INIS)

Umreiko, D.S.; Nikanovich, M.V.

1985-01-01

The paper reports on the combined application of experimental and theoretical methods of vibrational spectroscopy together with low-temperature luminescence data to determine the characteristic features of the formation and structure of complex systems, not only containing ligands directly coordinated to the CA uranium, but also associated with the extraspherical polyatomic electrically charged particles: organic cations. These include uranyl complexes and heterocyclical amines. Studied here were compounds of tetra-halouranylates with pyridine and its derivates, as well as dipyridyl, quinoline and phenanthroline. Structural schemes are also proposed for other uranyl complexes with protonated heterocyclical amines with a more complicated composition, which correctly reflect their spectroscopic properties

Analysis and wafer-level design of a high-order silicon vibration isolator for resonating MEMS devices

International Nuclear Information System (INIS)

Yoon, Sang Won; Lee, Sangwoo; Najafi, Khalil; Perkins, Noel C

2011-01-01

This paper presents the analysis and preliminary design, fabrication, and measurement for mechanical vibration-isolation platforms especially designed for resonating MEMS devices including gyroscopes. Important parameters for designing isolation platforms are specified and the first platform (in designs with cascaded multiple platforms) is crucial for improving vibration-isolation performance and minimizing side-effects on integrated gyroscopes. This isolation platform, made from a thick silicon wafer substrate for an environment-resistant MEMS package, incorporates the functionalities of a previous design including vacuum packaging and thermal resistance with no additional resources. This platform consists of platform mass, isolation beams, vertical feedthroughs, and bonding pads. Two isolation platform designs follow from two isolation beam designs: lateral clamped–clamped beams and vertical torsion beams. The beams function simultaneously as mechanical springs and electrical interconnects. The vibration-isolation platform can yield a multi-dimensional, high-order mechanical low pass filter. The isolation platform possesses eight interconnects within a 12.2 × 12.2 mm 2 footprint. The contact resistance ranges from 4–11 Ω depending on the beam design. Vibration measurements using a laser-Doppler vibrometer demonstrate that the lateral vibration-isolation platform suppresses external vibration having frequencies exceeding 2.1 kHz.

Resonant Raman spectroscopy of PAH-Os self-assembled multilayers

International Nuclear Information System (INIS)

Tognalli, N.; Fainstein, A.; Bonazzola, C.; Calvo, E.

2004-01-01

We present a resonant Raman scattering study of (PAH-Os/PVS) n and (PAH-Os/GOx) m self-assembled multilayers (n=1-11 and m=1-3). These Os polymer multilayers can be used in electrodes as efficient molecular wires for biomolecular recognition. The Raman intensity dependence on the number of self-assembly cycles provides information on the deposition process. The spectra are identical to that observed for PAH-Os in aqueous solution, indicating that the PAH-Os metal complex structure is conserved in the multilayers. We observe at ∼500 nm incoming and outgoing Raman resonances of osmium and bipyridine vibrational modes. These resonances are associated to the metal-to-ligand charge transfer (MLCT) transition. We study the evolution of these Raman modes as a function of the Os oxidation state during in situ electrochemistry. During the oxidation process, Os(II)→Os(III), the Raman resonance related to the MLCT disappears and the bipyridine related modes harden by ∼10 cm-1. These results are correlated with optical transmission measurements which show the disappearance of the visible region absorption when the Os complex is oxidized. We also find partial quenching of the Raman mode intensity after in situ voltamperometric cycles which demonstrates the existence of photo-electro-chemical processes

Resonance Raman spectroscopy of volatile organics -- Carbon tetrachloride

International Nuclear Information System (INIS)

Barletta, R.E.; Veligdan, J.T.

1994-09-01

Volatile organic chemicals are a class of pollutants which are regulated at very low levels by the EPA. Consequently a need exists as a part of site remediation efforts within DOE to develop technologies which will allow for the in situ monitoring of these chemicals. Resonance Raman spectroscopy is a potential technique to accomplish this if the resonance enhancement is sufficiently high. Carbon tetrachloride was selected as a test case. Measurements under resonance conditions at 248 nm showed an enhancement factor of 2 x 10 4 . Using this value an estimate of the sensitivity for both in situ and remote monitoring of CCl 4 was made. It was concluded that resonance Raman could be used to detect these chemicals at levels of regulatory interest. Future effort directed towards the development of a suitable probe as well as a field-portable system would be desirable. Such effort could be directed towards the solution of a particular monitoring problem within a DOE waste remediation project. Once developed, however, it should be easily generalized to the analysis of other VOC's in other environments

Magnetic resonance spectroscopy in schizophrenia. Possibilities and limitations

International Nuclear Information System (INIS)

Wobrock, T.; Scherk, H.; Falkai, P.

2005-01-01

Magnetic resonance spectroscopy is a noninvasive investigative technique for in vivo detection of biochemical changes in neuropsychiatric disorders for which especially proton ( 1 H-MRS) and phosphorus ( 31 P-MRS) magnetic resonance spectroscopy have been used. In this review we explain the principles of MRS and summarize the studies in schizophrenia. A systematic literature review was carried out for 1 H-MRS studies investigating schizophrenic patients compared to controls. The inconsistent results in the cited studies may be due to different study population, specific neuroimaging technique, and selected brain regions. Frequent findings are decreased PME and increased PDE concentrations ( 31 P-MRS) linked to altered metabolism of membrane phospholipids and decreased N-acetylaspartate (NAA) or NAA/choline ratio ( 1 H-MRS) linked to neuronal damage in frontal (DLPFC) or temporal regions in patients with schizophrenia. These results contribute to the disturbed frontotemporal-thalamic network assumed in schizophrenia and are supported by additional functional neuroimaging, MRI morphometry, and neuropsychological evaluation. The combination of the described investigative techniques with MRS in follow-up studies may provide more specific clues for understanding the pathogenesis and disease course in schizophrenia. (orig.) [de

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

African Journals Online (AJOL)

Mohammed Mahmoud Donia

2012-01-23

Jan 23, 2012 ... Subjects and methods: This study included seven pediatric patients ... ton magnetic resonance spectroscopy was done using either single or multi-voxel technique. ... with increased NAA/Cr ratio (2.32 ± 1.1). ... Table 1 Summary of the spectroscopic MRI findings in the seven patients included in the study.

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.

Proton magnetic resonance spectroscopy in schizophrenia

International Nuclear Information System (INIS)

Bertolino, Alessandro; Weinberger, Daniel R.

1999-01-01

Proton magnetic resonance spectroscopy (MRS) has become an important tool to study in vivo certain biochemical aspects of brain disorders. In the last decade this technique has been applied to the in vivo investigation of pathophysiological aspects of psychiatric disorders, extending knowledge of the related brain alterations. This review will focus on providing some background to clarify technical and biochemical issues and it will describe the studies that have been performed in schizophrenia. The results will be framed in a more general context to highlight what we have learned and what remains to be understood from the application of this technique to schizophrenia

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.

Does ℏ play a role in multidimensional spectroscopy? Reduced hierarchy equations of motion approach to molecular vibrations.

Science.gov (United States)

Sakurai, Atsunori; Tanimura, Yoshitaka

2011-04-28

To investigate the role of quantum effects in vibrational spectroscopies, we have carried out numerically exact calculations of linear and nonlinear response functions for an anharmonic potential system nonlinearly coupled to a harmonic oscillator bath. Although one cannot carry out the quantum calculations of the response functions with full molecular dynamics (MD) simulations for a realistic system which consists of many molecules, it is possible to grasp the essence of the quantum effects on the vibrational spectra by employing a model Hamiltonian that describes an intra- or intermolecular vibrational motion in a condensed phase. The present model fully includes vibrational relaxation, while the stochastic model often used to simulate infrared spectra does not. We have employed the reduced quantum hierarchy equations of motion approach in the Wigner space representation to deal with nonperturbative, non-Markovian, and nonsecular system-bath interactions. Taking the classical limit of the hierarchy equations of motion, we have obtained the classical equations of motion that describe the classical dynamics under the same physical conditions as in the quantum case. By comparing the classical and quantum mechanically calculated linear and multidimensional spectra, we found that the profiles of spectra for a fast modulation case were similar, but different for a slow modulation case. In both the classical and quantum cases, we identified the resonant oscillation peak in the spectra, but the quantum peak shifted to the red compared with the classical one if the potential is anharmonic. The prominent quantum effect is the 1-2 transition peak, which appears only in the quantum mechanically calculated spectra as a result of anharmonicity in the potential or nonlinearity of the system-bath coupling. While the contribution of the 1-2 transition is negligible in the fast modulation case, it becomes important in the slow modulation case as long as the amplitude of the

Bandwidth of reactor internals vibration resonance with coolant pressure oscillations

International Nuclear Information System (INIS)

Proskuryakov, K.N.; Novikov, K.S.; Galivec, E.Yu.

2009-01-01

In a few decades a significant increase in a part of an electricity development on the NPP will require NPP to be operated in non full capacity modes and increase in operation time in transitive modes. Operating in such conditions as compared to the operation on a constant mode will lead to the increase in cyclic dynamical loading. In water cooled water moderated reactors these loading are realized as low-cyclic and high-cyclic loadings. High-cyclic loadings increases are caused by a raised vibration in non stationary modes of operation. It is known, that in some modes of a non full capacity reactor high-cyclic dynamic loadings can increase. It is obvious, that the development of management technologies is necessary for the life time management operation. In the context of this problem one of the main tasks are revealing and the prevention of the conditions of the occurrence of the operation leading to the resonant interaction of the coolant fluctuations and the equipment, reactor vessel (RV), fuel assemblies (FA) and reactor internals (RI) vibration. To prevent the appearance of the conditions for resonance interaction between the fluid flow and the equipments, it is necessary to provide the different frequencies for the self oscillations in the separated elements of the circulating system and also in the parts of the system formed by the comprising of these elements. While solving these problems it is necessary to have a theoretical and settlement substantiation of an oscillation frequency band of coolant outside of which there is no resonant interaction. The presented work is devoted to finding the solution of this problem. There are results of theoretical an estimation of width of such band as well as the examples of a preliminary quantitative estimation of Q - factors of coolant acoustic oscillatory circuit formed by the equipment of the NPP. The accordance of results had been calculated with had been measured are satisfied for practical purposes. These

A complete vibrational study on a potential environmental toxicant agent, the 3,3',4,4'-tetrachloroazobenzene combining the FTIR, FTRaman, UV-Visible and NMR spectroscopies with DFT calculations.

Science.gov (United States)

Castillo, María V; Pergomet, Jorgelina L; Carnavale, Gustavo A; Davies, Lilian; Zinczuk, Juan; Brandán, Silvia A

2015-01-05

In this study 3,3',4,4'-tetrachloroazobenzene (TCAB) was prepared and then characterized by infrared, Raman, multidimensional nuclear magnetic resonance (NMR) and ultraviolet-visible spectroscopies. The density functional theory (DFT) together with the 6-31G(*) and 6-311++G(**) basis sets were used to study the structures and vibrational properties of the two cis and trans isomers of TCAB. The harmonic vibrational wavenumbers for the optimized geometries were calculated at the same theory levels. A complete assignment of all the observed bands in the vibrational spectra of TCAB was performed combining the DFT calculations with the scaled quantum mechanical force field (SQMFF) methodology. The molecular electrostatic potentials, atomic charges, bond orders and frontier orbitals for the two isomers of TCAB were compared and analyzed. The comparison of the theoretical ultraviolet-visible spectrum with the corresponding experimental demonstrates a good concordance while the calculated (1)H and (13)C chemicals shifts are in good conformity with the corresponding experimental NMR spectra of TCAB in solution. The npp(*) transitions for both forms were studied by natural bond orbital (NBO) while the topological properties were calculated by employing Bader's Atoms in the Molecules (AIM) theory. This study shows that the cis and trans isomers exhibit different structural and vibrational properties and absorption bands. Copyright © 2014. Published by Elsevier B.V.

Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?

International Nuclear Information System (INIS)

Schmidt, J.R.; Roberts, S.T.; Loparo, J.J.; Tokmakoff, A.; Fayer, M.D.; Skinner, J.L.

2007-01-01

Vibrational spectroscopy can provide important information about structure and dynamics in liquids. In the case of liquid water, this is particularly true for isotopically dilute HOD/D 2 O and HOD/H 2 O systems. Infrared and Raman line shapes for these systems were measured some time ago. Very recently, ultrafast three-pulse vibrational echo experiments have been performed on these systems, which provide new, exciting, and important dynamical benchmarks for liquid water. There has been tremendous theoretical effort expended on the development of classical simulation models for liquid water. These models have been parameterized from experimental structural and thermodynamic measurements. The goal of this paper is to determine if representative simulation models are consistent with steady-state, and especially with these new ultrafast, experiments. Such a comparison provides information about the accuracy of the dynamics of these simulation models. We perform this comparison using theoretical methods developed in previous papers, and calculate the experimental observables directly, without making the Condon and cumulant approximations, and taking into account molecular rotation, vibrational relaxation, and finite excitation pulses. On the whole, the simulation models do remarkably well; perhaps the best overall agreement with experiment comes from the SPC/E model

Resonant acoustic spectroscopy of soft tissues using embedded magnetomotive nanotransducers and optical coherence tomography

International Nuclear Information System (INIS)

Oldenburg, Amy L; Boppart, Stephen A

2010-01-01

We present a new method for performing dynamic elastography of soft tissue samples. By sensing nanoscale displacements with optical coherence tomography, a chirped, modulated force is applied to acquire the mechanical spectrum of a tissue sample within a few seconds. This modulated force is applied via magnetic nanoparticles, named 'nanotransducers', which are diffused into the tissue, and which contribute negligible inertia to the soft tissue mechanical system. Using this novel system, we observed that excised tissues exhibit mechanical resonance modes which are well described by a linear damped harmonic oscillator. Results are validated by using cylindrical tissue phantoms of agarose in which resonant frequencies (30-400 Hz) are consistent with longitudinal modes and the sample boundary conditions. We furthermore show that the Young's modulus can be computed from their measured resonance frequencies, analogous to resonant ultrasound spectroscopy for stiff material analysis. Using this new technique, named magnetomotive resonant acoustic spectroscopy (MRAS), we monitored the relative stiffening of an excised rat liver during a chemical fixation process.

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

International Nuclear Information System (INIS)

Thompson, Michael C.; Weber, J. Mathias; Baraban, Joshua H.; Matthews, Devin A.; Stanton, John F.

2015-01-01

We report infrared spectra of nitromethane anion, CH 3 NO 2 − , in the region 700–2150 cm −1 , obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states

Non-invasive vibrational SFG spectroscopy reveals that bacterial adhesion can alter the conformation of grafted "brush" chains on SAM.

Science.gov (United States)

Bulard, Emilie; Guo, Ziang; Zheng, Wanquan; Dubost, Henri; Fontaine-Aupart, Marie-Pierre; Bellon-Fontaine, Marie-Noëlle; Herry, Jean-Marie; Briandet, Romain; Bourguignon, Bernard

2011-04-19

Understanding bacterial adhesion on a surface is a crucial step to design new materials with improved properties or to control biofilm formation and eradication. Sum Frequency Generation (SFG) vibrational spectroscopy has been employed to study in situ the conformational response of a self-assembled monolayer (SAM) of octadecanethiol (ODT) on a gold film to the adhesion of hydrophilic and hydrophobic ovococcoid model bacteria. The present work highlights vibrational SFG spectroscopy as a powerful and unique non-invasive biophysical technique to probe and control bacteria interaction with ordered surfaces. Indeed, the SFG vibrational spectral changes reveal different ODT SAM conformations in air and upon exposure to aqueous solution or bacterial adhesion. Furthermore, this effect depends on the bacterial cell surface properties. The SFG spectral modeling demonstrates that hydrophobic bacteria flatten the ODT SAM alkyl chain terminal part, whereas the hydrophilic ones raise this ODT SAM terminal part. Microorganism-induced alteration of grafted chains can thus affect the desired interfacial functionality, a result that should be considered for the design of new reactive materials. © 2011 American Chemical Society

Frequency adjustable MEMS vibration energy harvester

Science.gov (United States)

Podder, P.; Constantinou, P.; Amann, A.; Roy, S.

2016-10-01

Ambient mechanical vibrations offer an attractive solution for powering the wireless sensor nodes of the emerging “Internet-of-Things”. However, the wide-ranging variability of the ambient vibration frequencies pose a significant challenge to the efficient transduction of vibration into usable electrical energy. This work reports the development of a MEMS electromagnetic vibration energy harvester where the resonance frequency of the oscillator can be adjusted or tuned to adapt to the ambient vibrational frequency. Micro-fabricated silicon spring and double layer planar micro-coils along with sintered NdFeB micro-magnets are used to construct the electromagnetic transduction mechanism. Furthermore, another NdFeB magnet is adjustably assembled to induce variable magnetic interaction with the transducing magnet, leading to significant change in the spring stiffness and resonance frequency. Finite element analysis and numerical simulations exhibit substantial frequency tuning range (25% of natural resonance frequency) by appropriate adjustment of the repulsive magnetic interaction between the tuning and transducing magnet pair. This demonstrated method of frequency adjustment or tuning have potential applications in other MEMS vibration energy harvesters and micromechanical oscillators.

Frequency adjustable MEMS vibration energy harvester

International Nuclear Information System (INIS)

Podder, P; Constantinou, P; Roy, S; Amann, A

2016-01-01

Ambient mechanical vibrations offer an attractive solution for powering the wireless sensor nodes of the emerging “Internet-of-Things”. However, the wide-ranging variability of the ambient vibration frequencies pose a significant challenge to the efficient transduction of vibration into usable electrical energy. This work reports the development of a MEMS electromagnetic vibration energy harvester where the resonance frequency of the oscillator can be adjusted or tuned to adapt to the ambient vibrational frequency. Micro-fabricated silicon spring and double layer planar micro-coils along with sintered NdFeB micro-magnets are used to construct the electromagnetic transduction mechanism. Furthermore, another NdFeB magnet is adjustably assembled to induce variable magnetic interaction with the transducing magnet, leading to significant change in the spring stiffness and resonance frequency. Finite element analysis and numerical simulations exhibit substantial frequency tuning range (25% of natural resonance frequency) by appropriate adjustment of the repulsive magnetic interaction between the tuning and transducing magnet pair. This demonstrated method of frequency adjustment or tuning have potential applications in other MEMS vibration energy harvesters and micromechanical oscillators. (paper)

Nuclear fluid dynamics with long-mean-free-path dissipation: Multipole vibrations and isoscalar giant resonance widths

International Nuclear Information System (INIS)

Hasse, R.W.; Ghosh, G.

1982-01-01

The long-mean-free-path nuclear fluid dynamics is extended to include damping. First the damping stress is derived from the solution of the Boltzmann equation for a breathing spherical container filled with a Fermi gas. Then the corresponding damping force is incorporated into Euler equations of motion and energies and widths of low lying collective resonances are computed as eigenfrequencies of a vibrating nucleus under surface tension and Coulomb potential as well as the high lying isoscalar giant resonances as eigenfrequencies of an elastic nucleus. Maximum damping is obtained if the particle frequency approximately resonates with the wall frequency. Theoretical results are compared with experimental data and future improvements are indicated

Investigation of Size-Dependency in Free-Vibration of Micro-Resonators Based on the Strain Gradient Theory

Directory of Open Access Journals (Sweden)

R. Vatankhah

Full Text Available Abstract This paper investigates the vibration behavior of micro-resonators based on the strain gradient theory, a non-classical continuum theory capable of capturing the size effect appearing in micro-scale structures. The micro-resonator is modeled as a clamped-clamped micro-beam with an attached mass subjected to an axial force. The governing equations of motion and both classical and non-classical sets of boundary conditions are developed based on the strain gradient theory. The normalized natural frequency of the micro-resonator is evaluated and the influences of various parameters are assessed. In addition, the current results are compared to those of the classical and modified couple stress continuum theories.

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.

Strong overtones and combination bands in ultraviolet resonance Raman spectroscopy

NARCIS (Netherlands)

Efremov, E.V.; Ariese, F.; Mank, A.J.G.; Gooijer, C.

2006-01-01

Ultraviolet resonance Raman spectroscopy is carried out using a continuous wave frequency-doubled argon ion laser operated at 229, 244, and 257 nm in order to characterize the overtones and combination bands for several classes of organic compounds in liquid solutions. Contrary to what is generally

19F-nuclear magnetic resonance spectroscopy as a tool to ...

African Journals Online (AJOL)

19F-nuclear magnetic resonance spectroscopy as a tool to investigate host-guest complexation of some antidepressant drugs with natural and modified cyclodextrins. Leila Shafiee Dastjerdi1* and Mojtaba Shamsipur2. 1Faculty of Science, Roudehen Branch, Islamic Azad University, Tehran, 2Department of Chemistry, ...

Vibrational spectroscopy and intramolecular energy transfer in isocyanic acid (HNCO)

International Nuclear Information System (INIS)

Coffey, M.J.; Berghout, H.L.; Woods, E. III; Crim, F.F.

1999-01-01

Room temperature photoacoustic spectra in the region of the first through the fourth overtones (2ν 1 to 5ν 1 ) and free-jet action spectra of the second through the fourth overtones (3ν 1 to 5ν 1 ) of the N - H stretching vibration permit analysis of the vibrational and rotational structure of HNCO. The analysis identifies the strong intramolecular couplings that control the early stages of intramolecular vibrational energy redistribution (IVR) and gives the interaction matrix elements between the zero-order N - H stretching states and the other zero-order states with which they interact. The experimentally determined couplings and zero-order state separations are consistent with ab initio calculations of East, Johnson, and Allen [J. Chem. Phys. 98, 1299 (1993)], and comparison with the calculation identifies the coupled states and likely interactions. The states most strongly coupled to the pure N - H stretching zero-order states are ones with a quantum of N - H stretching excitation (ν 1 ) replaced by different combinations of N - C - O asymmetric or symmetric stretching excitation (ν 2 or ν 3 ) and trans-bending excitation (ν 4 ). The two strongest couplings of the nν 1 state are to the states (n-1)ν 1 +ν 2 +ν 4 and (n-1)ν 1 +ν 3 +2ν 4 , and sequential couplings through a series of low order resonances potentially play a role. The analysis shows that if the pure N - H stretch zero-order state were excited, energy would initially flow out of that mode into the strongly coupled mode in 100 fs to 700 fs, depending on the level of initial excitation. copyright 1999 American Institute of Physics

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.

Magnetic resonance imaging and spectroscopy- emerging trends in medical diagnostics and therapy

International Nuclear Information System (INIS)

Deshmukh, Sudha

1997-01-01

A dramatic acceleration in the application of magnetic resonance techniques in the field of medical sciences has been witnessed over the past decade. Magnetic Resonance Imaging (MRI) has been called the most significant development since the discovery of x-rays. As a method of visualizing cross-sectional anatomy, MRI is without peer. MRI images can now provide in-vivo anatomical details that were earlier available only with invasive procedures. Yet, despite its extraordinary potential, MRI has had limited success, if any, in tissue characterization using the three image parameters T 1 , T 2 and proton density ρ. MR spectroscopy has however bridged this gap to a large extent and opened up the possibility of studying in vivo chemistry. In the present article an attempt has been made to give a brief account of the application of magnetic resonance imaging and spectroscopy in medical diagnostics and therapy. The basic principles pertaining to MRI and MRS are also discussed in brief. (author)

Structure Determination of Anionic Metal Clusters via Infrared Resonance Enhanced Multiple Photon Electron Detachment Spectroscopy

NARCIS (Netherlands)

Haertelt, M.; Lapoutre, V. J. F.; Bakker, J. M.; Redlich, B.; Harding, D. J.; Fielicke, A.; Meijer, G.

2011-01-01

We report vibrational spectra of anionic metal clusters, measured via electron detachment following resonant absorption of multiple infrared photons. To facilitate the sequential absorption of the required large number of photons, the cluster beam interacts with the infrared radiation inside the

Dissection of Rovibronic Structure by Polarization-Resolved Two-Color Resonant Four-Wave Mixing Spectroscopy

Science.gov (United States)

Murdock, Daniel; Burns, Lori A.; Vaccaro, Patrick H.

2009-08-01

A synergistic theoretical and experimental investigation of stimulated emission pumping (SEP) as implemented in the coherent framework of two-color resonant four-wave mixing (TC-RFWM) spectroscopy is presented, with special emphasis directed toward the identification of polarization geometries that can distinguish spectral features according to their attendant changes in rotational quantum numbers. A vector-recoupling formalism built upon a perturbative treatment of matter-field interactions and a state-multipole expansion of the density operator allowed the weak-field signal intensity to be cast in terms of a TC-RFWM response tensor, RQ(K)(ɛ4*ɛ3ɛ2*ɛ1;Jg,Je,Jh,Jf), which separates the transverse characteristics of the incident and generated electromagnetic waves (ɛ4*ɛ3ɛ2*ɛ1) from the angular momentum properties of the PUMP and DUMP resonances (Jg,Je,Jh,Jf). For an isolated SEP process induced in an isotropic medium, the criteria needed to discriminate against subsets of rovibronic structure were encoded in the roots of a single tensor element, R0(0)(ɛ4*ɛ3ɛ2*ɛ1;Jg,Je,Jh,Je). By assuming all optical fields to be polarized linearly and invoking the limit of high quantum numbers, specific angles of polarization for the detected signal field were found to suppress DUMP resonances selectively according to the nature of their rotational branch and the rotational branch of the meshing PUMP line. These predictions were corroborated by performing SEP measurements on the ground electronic potential energy surface of tropolone in two distinct regimes of vibrational excitation, with the near-ultraviolet Ã1B2-X˜1A1 (π* ← π) absorption system affording the requisite PUMP and DUMP transitions.

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....

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.

Isomeric shift compensation when using resonance detectors in Moessbauer spectroscopy

International Nuclear Information System (INIS)

Irkaev, S.M.; Semenkin, V.A.; Sokolov, M.M.

1981-01-01

Method for compensation of isomeric shift of lines observed during operation of resonance detectors being part of spectrometers of nuclear gamma resonance is suggested. A flowsheet of device permitting to realize the method described is given. The method is based on using the Doppler effect. A source of resonance radiation is moved at a constant velocity, which is choosen so as to compensate energy shift of lines of the source and convertors of the resonance detector. The absorber under investigation is put in motion with a constant acceleration. The resonance detector signals are amplified selected according to amplitude by a discriminator and come to the input of multichannel analyzer operating in the regime of subsequent scaling. Analysis of experimental spectra obtained at velocities of source movement from 0 to +3 mm/s shows that value of resonance absorption effect drops as increasing energy shift in the source-converter system. It is concluded that application of the method described will permit to considerably extend the field of application of resonance detectors in the Moessbauer spectroscopy and investigate in practice all the isotopes having converted transitions [ru

Neuroimaging in Parkinsonism: a study with magnetic resonance and spectroscopy as tools in the differential diagnosis

International Nuclear Information System (INIS)

Vasconcellos, Luiz Felipe Rocha; Novis, Sergio A. Pereira; Rosso, Ana Lucia Z.; Moreira, Denise Madeira

2009-01-01

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)

A search for optimal parameters of resonance circuits ensuring damping of electroelastic structure vibrations based on the solution of natural vibration problem

Science.gov (United States)

Oshmarin, D.; Sevodina, N.; Iurlov, M.; Iurlova, N.

2017-06-01

In this paper, with the aim of providing passive control of structure vibrations a new approach has been proposed for selecting optimal parameters of external electric shunt circuits connected to piezoelectric elements located on the surface of the structure. The approach is based on the mathematical formulation of the natural vibration problem. The results of solution of this problem are the complex eigenfrequencies, the real part of which represents the vibration frequency and the imaginary part corresponds to the damping ratio, characterizing the rate of damping. A criterion of search for optimal parameters of the external passive shunt circuits, which can provide the system with desired dissipative properties, has been derived based on the analysis of responses of the real and imaginary parts of different complex eigenfrequencies to changes in the values of the parameters of the electric circuit. The efficiency of this approach has been verified in the context of natural vibration problem of rigidly clamped plate and semi-cylindrical shell, which is solved for series-connected and parallel -connected external resonance (consisting of resistive and inductive elements) R-L circuits. It has been shown that at lower (more energy-intensive) frequencies, a series-connected external circuit has the advantage of providing lower values of the circuit parameters, which renders it more attractive in terms of practical applications.

Theoretical study of sum-frequency vibrational spectroscopy on limonene surface

International Nuclear Information System (INIS)

Zheng, Ren-Hui; Liu, Hao; Jing, Yuan-Yuan; Wang, Bo-Yang; Shi, Qiang; Wei, Wen-Mei

2014-01-01

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

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.

Proton magnetic resonance spectroscopy (1H-MRS) for the evaluation of treatment of brain tumours

International Nuclear Information System (INIS)

Houkin, K.; Kamada, K.; Sawamura, Y.; Iwasaki, Y.; Abe, H.; Kashiwaba, T.

1995-01-01

We investigated metabolic changes in brain tumours following treatment, using proton magnetic resonance spectroscopy. In meningiomas, effective therapeutic embolisation led to an acute increase in lactate. In radiosensitive tumours such as malignant lymphoma, a decrease in lactate and in increase in N-acetyl-aspartate occurred after radiotherapy, which preceded changes observed on magnetic resonance imaging. On the other hand, no significant changes in spectral patterns were observed in malignant gliomas resistant to therapy. Tissue characterisation of brain tumours by spectral patterns on proton magnetic resonance spectroscopy remains controversial. However, we have shown it to be sensitive to metabolic changes following treatment, which may reflect the efficacy of the therapy. (orig.)

How exciton-vibrational coherences control charge separation in the photosystem II reaction center.

Science.gov (United States)

Novoderezhkin, Vladimir I; Romero, Elisabet; van Grondelle, Rienk

2015-12-14

In photosynthesis absorbed sun light produces collective excitations (excitons) that form a coherent superposition of electronic and vibrational states of the individual pigments. Two-dimensional (2D) electronic spectroscopy allows a visualization of how these coherences are involved in the primary processes of energy and charge transfer. Based on quantitative modeling we identify the exciton-vibrational coherences observed in 2D photon echo of the photosystem II reaction center (PSII-RC). We find that the vibrations resonant with the exciton splittings can modify the delocalization of the exciton states and produce additional states, thus promoting directed energy transfer and allowing a switch between the two charge separation pathways. We conclude that the coincidence of the frequencies of the most intense vibrations with the splittings within the manifold of exciton and charge-transfer states in the PSII-RC is not occurring by chance, but reflects a fundamental principle of how energy conversion in photosynthesis was optimized.

Nanoscale coupling of photons to vibrational excitation of Ag nanoparticle 2D array studied by scanning tunneling microscope light emission spectroscopy.

Science.gov (United States)

Katano, Satoshi; Toma, Koji; Toma, Mana; Tamada, Kaoru; Uehara, Yoichi

2010-11-28

Scanning tunneling microscope light emission (STM-LE) spectroscopy has been utilized to elucidate the luminescence phenomena of Ag nanoparticles capped with myristate (myristate-capped AgNP) and 2-methyl-1-propanethiolate (C(4)S-capped AgNP) on the dodecanethiol-precovered Au substrate. The STM imaging revealed that myristate-capped AgNPs form an ordered hexagonal array whereas C(4)S-capped AgNPs show imperfect ordering, indicating that a shorter alkyl chain of C(4)S-capped AgNP is not sufficient to form rigid interdigitation. It should be noted that such a nanoparticle ordering affects the luminescence properties of the Ag nanoparticle. We found that the STM-LE is only detected from the Ag nanoparticles forming the two-dimensional superlattice. This indicates that the STM-LE of the Ag nanoparticle is radiated via the collective excitation of the local surface plasmon resonance (LSPR) spread over the Ag nanoparticles. Note that the STM-LE spectra of the Ag nanoparticles exhibit spike-like peaks superimposed on the broad light emission peak. Using Raman spectroscopy, we concluded that the spike-like structure appearing in the STM-LE spectra is associated with the vibrational excitation of the molecule embedded between Ag nanoparticles.

The direct l-type resonance spectrum of CF3CCH in the vibrational state ν 10 = 2

International Nuclear Information System (INIS)

Woetzel, Ulf; Maeder, Heinrich; Harder, Hauke; Pracna, Petr; Sarka, Kamil

2005-01-01

The direct l-type resonance spectrum of CF 3 CCH in the vibrational state ν 10 = 2 has been measured by means of waveguide microwave Fourier transform spectroscopy in the range 8-26 GHz. Two types of direct l-type resonance transitions induced by the (Δk = ±2, Δl = ±2) interaction could be observed: 262 transitions following the ΔJ = 0, Δk = Δl = 2 selection rule covering values of J = 17-64 and G vertical bar k - l vertical bar from 2 to 15, and 75 transitions following the ΔJ = 0, Δk = Δl = 4 selection rule covering values of J = 44-70 and G up to 3. The strong (2, 2) resonance furthermore allowed the observation of A 1 -A 2 splittings of the k = l = ±2 states from J = 63-70. The transitions with G = 3 showed splittings due to the (4, -2) and (0, 6) interactions. The corresponding energy level systems and part of the Hamiltonian matrix are discussed. Strong perturbations due to Δ(k - l) = 3 interactions coupling the states k = ±1, l = ±2 and k = ±4, l ±2 made possible the observation of perturbation-allowed transitions with selection rule k = ±1, l =± 2 ↔ k = 0, l = ±2. Additionally, the J = 2-1 and 3-2 rotational transitions have been measured. A multiple fitting analysis has been performed in which the experimental data have been fitted using five reduced forms of the effective Hamiltonian as proposed by Sarka and Harder [J. Mol. Spectrosc. 197 (1999) 254]. Parameters up to sixth order have been determined including the axial rotational constant A for both values of vertical bar l vertical bar and the unitary equivalence of the determined parameter sets has been demonstrated

Resonantly-enhanced two-photon ionization and mass-analyzed threshold ionization (MATI) spectroscopy of 2-hydroxypyridine

CERN Document Server

Lee, D H; Choi, K W; Choi, Y S; Kim, S K

2002-01-01

Mass-analyzed threshold ionization (MATI) spectra of 2-hydroxypyridines existing as lactims (2-pyridionl) in a molecular beam are obtained via (1+1') two-photon process to give accurate ionization energies of 8.9344 +- 0.0005 and 8.9284 +- 0.0005 eV for 2-pyridinol (2Py-OH) and its deuterated analogue (2Py-OD), respectively. Resonantly-enhanced two-photon ionization spectra of these compounds are also presented to give vibrational structures of their S sub 1 states. Vibrational frequencies of 2Py-OH and 2Py-OD in ionic ground states are accurately determined from MATI spectra taken via various S sub 1 intermediate states, and associated vibrational modes are assigned with the aid of ab initio calculations.

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…

Probing electronic and vibrational properties at the electrochemical interface using SFG spectroscopy: Methanol electro-oxidation on Pt(1 1 0)

Science.gov (United States)

Vidal, F.; Busson, B.; Tadjeddine, A.

2005-02-01

We report the study of methanol electro-oxidation on Pt(1 1 0) using infrared-visible sum-frequency generation (SFG) vibrational spectroscopy. The use of this technique enables to probe the vibrational and electronic properties of the interface simultaneously in situ. We have investigated the vibrational properties of the interface in the CO ads internal stretch spectral region (1700-2150 cm -1) over a wide range of potentials. The analysis of the evolution of the C-O stretch line shape, which is related to the interference between the vibrational and electronic parts of the non-linear response, with the potential allows us to show that the onset of bulk methanol oxidation corresponds to the transition from a negatively to a positively charged surface.

Highly doped semiconductor plasmonic nanoantenna arrays for polarization selective broadband surface-enhanced infrared absorption spectroscopy of vanillin

Science.gov (United States)

Barho, Franziska B.; Gonzalez-Posada, Fernando; Milla, Maria-Jose; Bomers, Mario; Cerutti, Laurent; Tournié, Eric; Taliercio, Thierry

2017-11-01

Tailored plasmonic nanoantennas are needed for diverse applications, among those sensing. Surface-enhanced infrared absorption (SEIRA) spectroscopy using adapted nanoantenna substrates is an efficient technique for the selective detection of molecules by their vibrational spectra, even in small quantity. Highly doped semiconductors have been proposed as innovative materials for plasmonics, especially for more flexibility concerning the targeted spectral range. Here, we report on rectangular-shaped, highly Si-doped InAsSb nanoantennas sustaining polarization switchable longitudinal and transverse plasmonic resonances in the mid-infrared. For small array periodicities, the highest reflectance intensity is obtained. Large periodicities can be used to combine localized surface plasmon resonances (SPR) with array resonances, as shown in electromagnetic calculations. The nanoantenna arrays can be efficiently used for broadband SEIRA spectroscopy, exploiting the spectral overlap between the large longitudinal or transverse plasmonic resonances and narrow infrared active absorption features of an analyte molecule. We demonstrate an increase of the vibrational line intensity up to a factor of 5.7 of infrared-active absorption features of vanillin in the fingerprint spectral region, yielding enhancement factors of three to four orders of magnitude. Moreover, an optimized readout for SPR sensing is proposed based on slightly overlapping longitudinal and transverse localized SPR.

Highly doped semiconductor plasmonic nanoantenna arrays for polarization selective broadband surface-enhanced infrared absorption spectroscopy of vanillin

Directory of Open Access Journals (Sweden)

Barho Franziska B.

2017-11-01

Full Text Available Tailored plasmonic nanoantennas are needed for diverse applications, among those sensing. Surface-enhanced infrared absorption (SEIRA spectroscopy using adapted nanoantenna substrates is an efficient technique for the selective detection of molecules by their vibrational spectra, even in small quantity. Highly doped semiconductors have been proposed as innovative materials for plasmonics, especially for more flexibility concerning the targeted spectral range. Here, we report on rectangular-shaped, highly Si-doped InAsSb nanoantennas sustaining polarization switchable longitudinal and transverse plasmonic resonances in the mid-infrared. For small array periodicities, the highest reflectance intensity is obtained. Large periodicities can be used to combine localized surface plasmon resonances (SPR with array resonances, as shown in electromagnetic calculations. The nanoantenna arrays can be efficiently used for broadband SEIRA spectroscopy, exploiting the spectral overlap between the large longitudinal or transverse plasmonic resonances and narrow infrared active absorption features of an analyte molecule. We demonstrate an increase of the vibrational line intensity up to a factor of 5.7 of infrared-active absorption features of vanillin in the fingerprint spectral region, yielding enhancement factors of three to four orders of magnitude. Moreover, an optimized readout for SPR sensing is proposed based on slightly overlapping longitudinal and transverse localized SPR.

Dependence of Moessbauer resonance intensities on vibrational lattice anisotropy in case of an axial electric field gradient

International Nuclear Information System (INIS)

Friedt, J.M.

1976-01-01

The change in the hyperfine line intensities is discussed for various Moessbauer transitions in cases involving axial vibrational lattice anisotropy and axial electric field gradient at the resonant nucleus. The change in the relative intensities of the spectral components has been calculed numerically for the different types of Moessbauer transitions. Polynomial expansions are given to describe the functional dependence of the relative intensities on the magnitude of the vibration anisotropy. They may be used to extract the relevant parameters from experimental data without requiring the numerical integrations implied in the description of the Goldanskii-Karyagin effect [fr

UV Resonance Raman Elucidation of the Terminal and Internal Peptide Bond Conformations of Crystalline and Solution Oligoglycines.

Science.gov (United States)

Bykov, Sergei V; Asher, Sanford A

2010-11-30

Spectroscopic investigations of macromolecules generally attempt to interpret the measured spectra in terms of the summed contributions of the different molecular fragments. This is the basis of the local mode approximation in vibrational spectroscopy. In the case of resonance Raman spectroscopy independent contributions of molecular fragments require both a local mode-like behavior and the uncoupled electronic transitions. Here we show that the deep UV resonance Raman spectra of aqueous solution phase oligoglycines show independent peptide bond molecular fragment contributions indicating that peptide bonds electronic transitions and vibrational modes are uncoupled. We utilize this result to separately determine the conformational distributions of the internal and penultimate peptide bonds of oligoglycines. Our data indicate that in aqueous solution the oligoglycine terminal residues populate conformations similar to those found in crystals (3(1)-helices and β-strands), but with a broader distribution, while the internal peptide bond conformations are centered around the 3(1)-helix Ramachandran angles.

Effects of temperature and other experimental variables on single molecule vibrational spectroscopy with the scanning tunneling microscope

International Nuclear Information System (INIS)

Lauhon, L. J.; Ho, W.

2001-01-01

Inelastic electron tunneling spectroscopy (IETS) was performed on single molecules with a variable temperature scanning tunneling microscope. The peak intensity, width, position, and line shape of single molecule vibrational spectra were studied as a function of temperature, modulation bias, bias polarity, and tip position for the (C--H,C--D) stretching vibration of acetylene (C 2 H 2 ,C 2 D 2 ) on Cu(001). The temperature broadening of vibrational peaks was found to be a consequence of Fermi smearing as in macroscopic IETS. The modulation broadening of vibrational peaks assumed the expected form for IETS. Extrapolation of the peak width to zero temperature and modulation suggested an intrinsic width of ∼4 meV due primarily to instrumental broadening. The inelastic tunneling cross section at negative bias was reduced by a factor of 1.7 for the C--H stretch mode. Low energy modes of other molecules did not show such a reduction. There was no evidence of a tip-induced Stark shift in the peak positions. The spatial variation of the inelastic signal was measured to determine the junction stability necessary for the acquisition of single molecule vibrational spectra

Study of biological fluids by nuclear magnetic resonance spectroscopy

International Nuclear Information System (INIS)

Kriat, M.; Vion-Dury, J.; Confort-Gouny, S.; Sciaky, M.; Cozzone, P.J.

1991-01-01

The use of nuclear magnetic resonance (NMR) spectroscopy in the study of biofluids is rapidly developing and might soon constitute a new major medical application of this technique which benefits from technological and methodological progress such as higher magnetic fields, new probe design, solvent suppression sequences and advanced data processing routines. In this overview, the clinical and pharmacological impact of this new approach is examined, with emphasis on the NMR spectroscopy of plasma, cerebrospinal fluid and urine. Applications to pharmacokinetics and toxicology are illustrated. Interestingly, a number of biochemical components of fluids which are not usually assayed by conventional biochemical methods are readily detected by NMR spectroscopy which is clearly a new competitive entrant among the techniques used in clinical biology. Its ease-of-use, cost effectiveness and high informational content might turn it into a major diagnostic tool in the years to come [fr

Fabrication and characterization of non-resonant magneto-mechanical low-frequency vibration energy harvester

Science.gov (United States)

Nammari, Abdullah; Caskey, Logan; Negrete, Johnny; Bardaweel, Hamzeh

2018-03-01

This article presents a non-resonant magneto-mechanical vibration energy harvester. When externally excited, the energy harvester converts vibrations into electric charge using a guided levitated magnet oscillating inside a multi-turn coil that is fixed around the exterior of the energy harvester. The levitated magnet is guided using four oblique mechanical springs. A prototype of the energy harvester is fabricated using additive manufacturing. Both experiment and model are used to characterize the static and dynamic behavior of the energy harvester. Measured restoring forces show that the fabricated energy harvester retains a mono-stable potential energy well with desired stiffness nonlinearities. Results show that magnetic spring results in hardening effect which increases the resonant frequency of the energy harvester. Additionally, oblique mechanical springs introduce geometric, negative, nonlinear stiffness which improves the harvester's response towards lower frequency spectrum. The unique design can produce a tunable energy harvester with multi-well potential energy characteristics. A finite element model is developed to estimate the average radial flux density experienced by the multi-turn coil. Also, a lumped parameter model of the energy harvester is developed and validated against measured data. Both upward and downward frequency sweeps are performed to determine the frequency response of the harvester. Results show that at higher excitation levels hardening effects become more apparent, and the system dynamic response turns into non-resonant. Frequency response curves exhibit frequency jump phenomena as a result of coexistence of multiple energy states at the frequency branch. The fabricated energy harvester is hand-held and measures approximately 100.5 [cm3] total volume. For a base excitation of 1.0 g [m/s2], the prototype generates a peak voltage and normalized power density of approximately 3.5 [V] and 0.133 [mW/cm3 g2], respectively, at 15.5 [Hz].

Ultraviolet Resonant Raman Enhancements in the Detection of Explosives

Energy Technology Data Exchange (ETDEWEB)

Short Jr., Billy Joe [Naval Postgraduate School, Monterey, CA (United States)

2009-06-01

Raman-based spectroscopy is potentially militarily useful for standoff detection of high explosives. Normal (non-resonance) and resonance Raman spectroscopies are both light scattering techniques that use a laser to measure the vibrational spectrum of a sample. In resonance Raman, the laser is tuned to match the wavelength of a strong electronic absorbance in the molecule of interest, whereas, in normal Raman the laser is not tuned to any strong electronic absorbance bands. The selection of appropriate excitation wavelengths in resonance Raman can result in a dramatic increase in the Raman scattering efficiency of select band(s) associated with the electronic transition. Other than the excitation wavelength, however, resonance Raman is performed experimentally the same as normal Raman. In these studies, normal and resonance Raman spectral signatures of select solid high explosive (HE) samples and explosive precursors were collected at 785 nm, 244 nm and 229 nm. Solutions of PETN, TNT, and explosive precursors (DNT & PNT) in acetonitrile solvent as an internal Raman standard were quantitatively evaluated using ultraviolet resonance Raman (UVRR) microscopy and normal Raman spectroscopy as a function of power and select excitation wavelengths. Use of an internal standard allowed resonance enhancements to be estimated at 229 nm and 244 nm. Investigations demonstrated that UVRR provided ~2000-fold enhancement at 244 nm and ~800-fold improvement at 229 nm while PETN showed a maximum of ~25-fold at 244 nm and ~190-fold enhancement at 229 nm solely from resonance effects when compared to normal Raman measurements. In addition to the observed resonance enhancements, additional Raman signal enhancements are obtained with ultraviolet excitation (i.e., Raman scattering scales as !4 for measurements based on scattered photons). A model, based partly on the resonance Raman enhancement results for HE solutions, is presented for estimating Raman enhancements for solid HE samples.

Stimulated Raman spectroscopy and nanoscopy of molecules using near field photon induced forces without resonant electronic enhancement gain

Energy Technology Data Exchange (ETDEWEB)

Tamma, Venkata Ananth [CaSTL Center, Department of Chemistry, University of California, Irvine, California 92697 (United States); Huang, Fei; Kumar Wickramasinghe, H., E-mail: hkwick@uci.edu [Department of Electrical Engineering and Computer Science, 142 Engineering Tower, University of California, Irvine, California 92697 (United States); Nowak, Derek [Molecular Vista, Inc., 6840 Via Del Oro, San Jose, California 95119 (United States)

2016-06-06

We report on stimulated Raman spectroscopy and nanoscopy of molecules, excited without resonant electronic enhancement gain, and recorded using near field photon induced forces. Photon-induced interaction forces between the sharp metal coated silicon tip of an Atomic Force Microscope (AFM) and a sample resulting from stimulated Raman excitation were detected. We controlled the tip to sample spacing using the higher order flexural eigenmodes of the AFM cantilever, enabling the tip to come very close to the sample. As a result, the detection sensitivity was increased compared with previous work on Raman force microscopy. Raman vibrational spectra of azobenzene thiol and l-phenylalanine were measured and found to agree well with published results. Near-field force detection eliminates the need for far-field optical spectrometer detection. Recorded images show spatial resolution far below the optical diffraction limit. Further optimization and use of ultrafast pulsed lasers could push the detection sensitivity towards the single molecule limit.

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%.

Nuclear Magnetic Resonance spectroscopy studies of proteins-glycoconjugates interactions

OpenAIRE

Marchetti, Roberta

2013-01-01

This PhD thesis work has been focused on the analysis of the structural requisites for recognition and binding between proteins and glycoconjugates, essential for the comprehension of mechanisms of paramount importance in chemistry, biology and biomedicine. A large variety of techniques, such as crystallographic analysis, titration microcalorimetry (ITC), surface plasmon resonance (SPR) and fluorescence spectroscopy, allows the elucidation of molecular recognition events. In the last years...

Conceptual basis of resonance ionization spectroscopy

International Nuclear Information System (INIS)

Payne, M.G.

1984-04-01

Resonance Ionization Spectroscopy (RIS) can b defined as a state-selective detection process in which tunable lasers are used to promote transitions from the selected state of the atoms or molecules in question to higher states, one of which will be ionized by the absorption of another photon. At least one resonance step is used in the stepwise ionization process, and it has been shown that the ionization probability of the spectroscopically selected species can nearly always be made close to unity. Since measurements of the number of photoelectrons or ions can be made very precisely and even one electron (or under vacuum conditions, one ion) can be detected, the technique can be used to make quantitative measurements of very small populations of the state-selected species. Counting of individual atoms has special meaning for detection of rare events. The ability to make saturated RIS measurements opens up a wide variety of applications to both basic and applied research. We view RIS as a specific type of multi-photon ionization in which the goal is to make quantitative measurements of quantum-selected populations in atomic or molecular systems. 16 references

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

Magnetically levitated autoparametric broadband vibration energy harvesting

International Nuclear Information System (INIS)

Kurmann, L.; Jia, Y.; Manoli, Y.; Woias, P.

2016-01-01

Some of the lingering challenges within the current paradigm of vibration energy harvesting (VEH) involve narrow operational frequency range and the inevitable non-resonant response from broadband noise excitations. Such VEHs are only suitable for limited applications with fixed sinusoidal vibration, and fail to capture a large spectrum of the real world vibration. Various arraying designs, frequency tuning schemes and nonlinear vibratory approaches have only yielded modest enhancements. To fundamentally address this, the paper proposes and explores the potentials in using highly nonlinear magnetic spring force to activate an autoparametric oscillator, in order to realize an inherently broadband resonant system. Analytical and numerical modelling illustrate that high spring nonlinearity derived from magnetic levitation helps to promote the 2:1 internal frequency matching required to activate parametric resonance. At the right internal parameters, the resulting system can intrinsically exhibit semi-resonant response regardless of the bandwidth of the input vibration, including broadband white noise excitation. (paper)

Cortical activation pattern during shoulder simple versus vibration exercises: a functional near infrared spectroscopy study.

Science.gov (United States)

Jang, Sung Ho; Yeo, Sang Seok; Lee, Seung Hyun; Jin, Sang Hyun; Lee, Mi Young

2017-08-01

To date, the cortical effect of exercise has not been fully elucidated. Using the functional near infrared spectroscopy, we attempted to compare the cortical effect between shoulder vibration exercise and shoulder simple exercise. Eight healthy subjects were recruited for this study. Two different exercise tasks (shoulder vibration exercise using the flexible pole and shoulder simple exercise) were performed using a block paradigm. We measured the values of oxygenated hemoglobin in the four regions of interest: the primary sensory-motor cortex (SM1 total, arm somatotopy, and leg and trunk somatotopy), the premotor cortex, the supplementary motor area, and the prefrontal cortex. During shoulder vibration exercise and shoulder simple exercise, cortical activation was observed in SM1 (total, arm somatotopy, and leg and trunk somatotopy), premotor cortex, supplementary motor area, and prefrontal cortex. Higher oxygenated hemoglobin values were also observed in the areas of arm somatotopy of SM1 compared with those of other regions of interest. However, no significant difference in the arm somatotopy of SM1 was observed between the two exercises. By contrast, in the leg and trunk somatotopy of SM1, shoulder vibration exercise led to a significantly higher oxy-hemoglobin value than shoulder simple exercise. These two exercises may result in cortical activation effects for the motor areas relevant to the shoulder exercise, especially in the arm somatotopy of SM1. However, shoulder vibration exercise has an additional cortical activation effect for the leg and trunk somatotopy of SM1.

Cortical activation pattern during shoulder simple versus vibration exercises: a functional near infrared spectroscopy study

Directory of Open Access Journals (Sweden)

Sung Ho Jang

2017-01-01

Full Text Available To date, the cortical effect of exercise has not been fully elucidated. Using the functional near infrared spectroscopy, we attempted to compare the cortical effect between shoulder vibration exercise and shoulder simple exercise. Eight healthy subjects were recruited for this study. Two different exercise tasks (shoulder vibration exercise using the flexible pole and shoulder simple exercise were performed using a block paradigm. We measured the values of oxygenated hemoglobin in the four regions of interest: the primary sensory-motor cortex (SM1 total, arm somatotopy, and leg and trunk somatotopy, the premotor cortex, the supplementary motor area, and the prefrontal cortex. During shoulder vibration exercise and shoulder simple exercise, cortical activation was observed in SM1 (total, arm somatotopy, and leg and trunk somatotopy, premotor cortex, supplementary motor area, and prefrontal cortex. Higher oxygenated hemoglobin values were also observed in the areas of arm somatotopy of SM1 compared with those of other regions of interest. However, no significant difference in the arm somatotopy of SM1 was observed between the two exercises. By contrast, in the leg and trunk somatotopy of SM1, shoulder vibration exercise led to a significantly higher oxy-hemoglobin value than shoulder simple exercise. These two exercises may result in cortical activation effects for the motor areas relevant to the shoulder exercise, especially in the arm somatotopy of SM1. However, shoulder vibration exercise has an additional cortical activation effect for the leg and trunk somatotopy of SM1.

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)

Clocking Femtosecond Collisional Dynamics via Resonant X-Ray Spectroscopy

Science.gov (United States)

van den Berg, Q. Y.; Fernandez-Tello, E. V.; Burian, T.; Chalupský, J.; Chung, H.-K.; Ciricosta, O.; Dakovski, G. L.; Hájková, V.; Hollebon, P.; Juha, L.; Krzywinski, J.; Lee, R. W.; Minitti, M. P.; Preston, T. R.; de la Varga, A. G.; Vozda, V.; Zastrau, U.; Wark, J. S.; Velarde, P.; Vinko, S. M.

2018-02-01

Electron-ion collisional dynamics is of fundamental importance in determining plasma transport properties, nonequilibrium plasma evolution, and electron damage in diffraction imaging applications using bright x-ray free-electron lasers (FELs). Here we describe the first experimental measurements of ultrafast electron impact collisional ionization dynamics using resonant core-hole spectroscopy in a solid-density magnesium plasma, created and diagnosed with the Linac Coherent Light Source x-ray FEL. By resonantly pumping the 1 s →2 p transition in highly charged ions within an optically thin plasma, we have measured how off-resonance charge states are populated via collisional processes on femtosecond time scales. We present a collisional cross section model that matches our results and demonstrates how the cross sections are enhanced by dense-plasma effects including continuum lowering. Nonlocal thermodynamic equilibrium collisional radiative simulations show excellent agreement with the experimental results and provide new insight on collisional ionization and three-body-recombination processes in the dense-plasma regime.

Non-Destructive Evaluation of Kissing Bonds using Local Defect Resonance (LDR) Spectroscopy: A Simulation Study

Science.gov (United States)

Delrue, S.; Tabatabaeipour, M.; Hettler, J.; Van Den Abeele, K.

With the growing demand from industry to optimize and further develop existing Non-Destructive Testing & Evaluation (NDT&E) techniques or new methods to detect and characterize incipient damage with high sensitivity and increased quality, ample efforts have been devoted to better understand the typical behavior of kissing bonds, such as delaminations and cracks. Recently, it has been shown experimentally that the nonlinear ultrasonic response of kissing bonds could be enhanced by using Local Defect Resonance (LDR) spectroscopy. LDR spectroscopy is an efficient NDT technique that takes advantage of the characteristic fre- quencies of the defect (defect resonances) in order to provide maximum acoustic wave-defect interaction. In fact, for nonlinear methodologies, the ultrasonic excitation of the sample should occur at either multiples or integer ratios of the characteristic defect resonance frequencies, in order to obtain the highest signal-to-noise response in the nonlinear LDR spectroscopy. In this paper, the potential of using LDR spectroscopy for the detection, localization and characterization of kissing bonds is illustrated using a 3D simulation code for elastic wave propagation in materials containing closed but dynamically active cracks or delaminations. Using the model, we are able to define an appropriate method, based on the Scaling Subtraction Method (SSM), to determine the local defect resonance frequencies of a delamination in a composite plate and to illustrate an increase in defect nonlinearity due to LDR. The simulation results will help us to obtain a better understanding of the concept of LDR and to assist in the further design and testing of LDR spectroscopy for the detection, localization and characterization of kissing bonds.

Optimum Design of a Nonlinear Vibration Absorber Coupled to a Resonant Oscillator: A Case Study

Directory of Open Access Journals (Sweden)

H. F. Abundis-Fong

2018-01-01

Full Text Available This paper presents the optimal design of a passive autoparametric cantilever beam vibration absorber for a linear mass-spring-damper system subject to harmonic external force. The design of the autoparametric vibration absorber is obtained by using an approximation of the nonlinear frequency response function, computed via the multiple scales method. Based on the solution given by the perturbation method mentioned above, a static optimization problem is formulated in order to determine the optimum parameters (mass and length of the nonlinear absorber which minimizes the steady state amplitude of the primary mass under resonant conditions; then, a PZT actuator is cemented to the base of the beam, so the nonlinear absorber is made active, thus enabling the possibility of controlling the effective stiffness associated with the passive absorber and, as a consequence, the implementation of an active vibration control scheme able to preserve, as possible, the autoparametric interaction as well as to compensate varying excitation frequencies and parametric uncertainty. Finally, some simulations and experimental results are included to validate and illustrate the dynamic performance of the overall system.

Magnetic resonance spectroscopy in patients with cerebral glial tumors

International Nuclear Information System (INIS)

Ugarte Moreno, Dayana; Ugarte Suarez, Jose Carlos; Pinnera Moliner, Jesus; Gonzalez, Jose Jordan

2013-01-01

The incidence of the intracranial primitive tumors is about 1 to 12 cases for 100 000 inhabitants per year. The most frequent tumors are gliomas that include tumors like astrocytomas benign and malignant. We studied twenty nine patients who were sent to Medical Surgical Research Center to make a magnetic resonance with spectroscopy, in a period of 18 months. The histological result was obtained by biopsy or autopsy

Electron spin resonance (ESR), electron nuclear double resonance (ENDOR) and general triple resonance of irradiated biocarbonates

International Nuclear Information System (INIS)

Schramm, D.U.; Rossi, A.M.

1996-01-01

Several irradiated bicarbonates were studied by magnetic resonance techniques. Seven paramagnetic species, attributed to CO 2 - , SO 2 - and SO 3 - were identified. Comparison between radiation induced defects in bioaragonites and aragonite single-crystals show that isotropic and orthorhombic CO 2 - centers with broad line spectra are not produced in the latter samples. Vibrational and rotational properties of isotropic CO 2 - centers were studied from low temperature Q-band spectras. Vibrational frequency is determined from the 13 CO 2 - hyperfine spectrum and yielded ν 1.54 x 10 13 s -1 . The correlation time for isotropic CO 2 - , τc) = 1.2 x 10 -11 s (T = 300 K0, is typical of radicals rotating in liquids. ENDOR and General Triple spectroscopy show that orthorhombic CO 2 - centres are surrounded by water molecules located in the second nearest CO 2 2- sites at 5.14, 5.35 and 6.02 A. Water molecules replacing carbonates or as liquid inclusion of growth solution in local crystal imperfections may be responsible for the variety of orthorhombic and isotropic CO 2 - species, respectively. (author)

Assessment of Isocitrate Dehydrogenase mutational status in cerebral gliomas by in vivo Magnetic Resonance Spectroscopy

DEFF Research Database (Denmark)

Tietze, Anna; Oettingen, Gorm von; Sangill, Ryan

concentrations in normal tissue or in gliomas with wildtype IDH. It has recently been shown that 2-HG is detectable non-invasively by clinical Magnetic Resonance Spectroscopy (MRS) [2]. The aim of our study is to establish 2-HG MRS in patients suspected for cerebral gliomas on a clinical Magnetic Resonance (MR......) system. Material and Methods: We performed pre-surgical MRS in four grade 3 glioma patients. A standard MR protocol was combined with an optimized MRS sequence (single-voxel point-resolved spectroscopy)[3]. Metabolite quantification was performed using an unsuppressed water signal as reference...

Vibrational sum-frequency generation spectroscopy of lipid bilayers at repetition rates up to 100 kHz

Science.gov (United States)

Yesudas, Freeda; Mero, Mark; Kneipp, Janina; Heiner, Zsuzsanna

2018-03-01

Broadband vibrational sum-frequency generation (BB-VSFG) spectroscopy has become a well-established surface analytical tool capable of identifying the orientation and structure of molecular layers. A straightforward way to boost the sensitivity of the technique could be to increase the laser repetition rate beyond that of standard BB-VSFG spectrometers, which rely on Ti:sapphire lasers operating at repetition rates of 1-5 kHz. Nevertheless, possible thermally induced artifacts in the vibrational spectra due to higher laser average powers are unexplored. Here, we discuss laser power induced temperature accumulation effects that distort the BB-VSFG spectra of 1,2-diacyl-sn-glycero-3-phosphocholine at an interface between two transparent phases at repetition rates of 5, 10, 50, and 100 kHz at constant pulse energy. No heat-induced distortions were found in the spectra, suggesting that the increase in the laser repetition rate provides a feasible route to an improved signal-to-noise ratio or shorter data acquisition times in BB-VSFG spectroscopy for thin films on transparent substrates. The results have implications for future BB-VSFG spectrometers pushing the detection limit for molecular layers with low surface coverage.

Development of Femtosecond Stimulated Raman Spectroscopy: Stimulated Raman Gain via Elimination of Cross Phase Modulation

International Nuclear Information System (INIS)

Jin, Seung Min; Lee, Young Jong; Yu, Jong Wan; Kim, Seong Keun

2004-01-01

We have developed a new femtosecond probe technique by using stimulated Raman spectroscopy. The cross phase modulation in femtosecond time scale associated with off-resonant interaction was shown to be eliminated by integrating the transient gain/loss signal over the time delay between the Raman pump pulse and the continuum pulse. The stimulated Raman gain of neat cyclohexane was obtained to demonstrate the feasibility of the technique. Spectral and temporal widths of stimulated Raman spectra were controlled by using a narrow band pass filter. Femtosecond stimulated Raman spectroscopy was proposed as a highly useful probe in time-resolved vibrational spectroscopy

Heterogeneous Dynamics of Coupled Vibrations

NARCIS (Netherlands)

Cringus, Dan; Jansen, Thomas I. C.; Pshenichnikov, Maxim S.; Schoenlein, RW; Corkum, P; DeSilvestri, S; Nelson, KA; Riedle, E

2009-01-01

Frequency-dependent dynamics of coupled stretch vibrations of a water molecule are revealed by 2D IR correlation spectroscopy. These are caused by non-Gaussian fluctuations of the environment around the individual OH stretch vibrations.

Spectroscopy of transmission resonances through a C₆₀ junction

DEFF Research Database (Denmark)

Schneider, N. L.; Néel, N.; Andersen, Nick Papior

2015-01-01

Electron transport through a single C60 molecule on Cu(1 1 1) has been investigated with a scanning tunnelling microscope in tunnelling and contact ranges. Single-C60 junctions have been fabricated by establishing a contact between the molecule and the tip, which is reflected by a down......-shift in the lowest unoccupied molecular orbital resonance. These junctions are stable even at elevated bias voltages enabling conductance measurements at high voltages and nonlinear conductance spectroscopy in tunnelling and contact ranges. Spectroscopy and first principles transport calculations clarify...

On aspects of vibration of axially moving continua

NARCIS (Netherlands)

Hageraats-Ponomareva, S.

2009-01-01

In axially moving structures like conveyor belt systems, magnetic tapes, and so on, vibrations occur due to the presence of different kinds of imperfections in the systems. For these structures internal resonances can lead to severe vibrations. Resonance free conveyor belt systems can be constructed

Characterization of human breast disease using phosphorus magnetic resonance spectroscopy and proton magnetic resonance imaging

International Nuclear Information System (INIS)

Merchant, T.E.

1992-01-01

This thesis provides the fundamental characterization and differentiation of breast tissues using in vivo and ex vivo MR techniques in the hope that these techniques and experimental findings will be used on a larger scale and in a predictive manner in order to improve the specificity of diagnosis and treatment of breast cancer. In this dissertation, clinical studies were performed using proton magnetic resonance imaging and phosphorus magnetic resonance spectro-scopy ( 31 P MRS) to characterize and differentiate malignant breast tumors, benign breast tumors and normal breast tissues in vivo. These studies were carried out following the methodical characterization of chemical extracts of malignant breast tumor, benign breast tumor and normal breast parenchymal surgical tissue specimens using high resolution 31 P MRS. Alterations in breast tissue metabolism, as a result of pathological processes, were postulated to be responsible for measurable differences between malignant breast tumors, benign breast tumors and normal breast tissues using magnetic resonance techniques. (author). 365 refs.; 37 figs.; 25 tabs

Prebiopsy magnetic resonance spectroscopy and imaging in the diagnosis of prostate cancer

International Nuclear Information System (INIS)

Kumar, V.; Jagannathan, N.R.; Thulkar, S.; Kumar, R.

2012-01-01

Existing screening investigations for the diagnosis of early prostate cancer lack specificity, resulting in a high negative biopsy rate. There is increasing interest in the use of various magnetic resonance methods for improving the yield of transrectal ultrasound-guided biopsies of the prostate in men suspected to have prostate cancer. We review the existing status of such investigations. A literature search was carried out using the Pubmed database to identify articles related to magnetic resonance methods for diagnosing prostate cancer. References from these articles were also extracted and reviewed. Recent studies have focused on prebiopsy magnetic resonance investigations using conventional magnetic resonance imaging, dynamic contrast enhanced magnetic resonance imaging, diffusion weighted magnetic resonance imaging, magnetization transfer imaging and magnetic resonance spectroscopy of the prostate. This marks a shift from the earlier strategy of carrying out postbiopsy magnetic resonance investigations. Prebiopsy magnetic resonance investigations has been useful in identifying patients who are more likely to have a biopsy positive for malignancy. Prebiopsy magnetic resonance investigations has a potential role in increasing specificity of screening for early prostate cancer. It has a role in the targeting of biopsy sites, avoiding unnecessary biopsies and predicting the outcome of biopsies. (author)

Nuclear magnetic resonance detection and spectroscopy of single proteins using quantum logic.

Science.gov (United States)

Lovchinsky, I; Sushkov, A O; Urbach, E; de Leon, N P; Choi, S; De Greve, K; Evans, R; Gertner, R; Bersin, E; Müller, C; McGuinness, L; Jelezko, F; Walsworth, R L; Park, H; Lukin, M D

2016-02-19

Nuclear magnetic resonance spectroscopy is a powerful tool for the structural analysis of organic compounds and biomolecules but typically requires macroscopic sample quantities. We use a sensor, which consists of two quantum bits corresponding to an electronic spin and an ancillary nuclear spin, to demonstrate room temperature magnetic resonance detection and spectroscopy of multiple nuclear species within individual ubiquitin proteins attached to the diamond surface. Using quantum logic to improve readout fidelity and a surface-treatment technique to extend the spin coherence time of shallow nitrogen-vacancy centers, we demonstrate magnetic field sensitivity sufficient to detect individual proton spins within 1 second of integration. This gain in sensitivity enables high-confidence detection of individual proteins and allows us to observe spectral features that reveal information about their chemical composition. Copyright © 2016, American Association for the Advancement of Science.

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)

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

Energy Technology Data Exchange (ETDEWEB)

Butorin, S.M.; Guo, J.; Magnuson, M. [Uppsala Univ. (Sweden)] [and others

1997-04-01

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

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

International Nuclear Information System (INIS)

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

1997-01-01

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

Vibration-tolerant narrow-linewidth semiconductor disk laser using novel frequency-stabilisation schemes

Science.gov (United States)

Hunter, Craig R.; Jones, Brynmor E.; Schlosser, Peter; Sørensen, Simon Toft; Strain, Michael J.; McKnight, Loyd J.

2018-02-01

This paper will present developments in narrow-linewidth semiconductor-disk-laser systems using novel frequencystabilisation schemes for reduced sensitivity to mechanical vibrations, a critical requirement for mobile applications. Narrow-linewidth single-frequency lasers are required for a range of applications including metrology and highresolution spectroscopy. Stabilisation of the laser was achieved using a monolithic fibre-optic ring resonator with free spectral range of 181 MHz and finesse of 52 to act as passive reference cavity for the laser. Such a cavity can operate over a broad wavelength range and is immune to a wide band of vibrational frequency noise due to its monolithic implementation. The frequency noise of the locked system has been measured and compared to typical Fabry-Perotlocked lasers using vibration equipment to simulate harsh environments, and analysed here. Locked linewidths of portable, narrow-linewidth laser system for harsh environments that can be flexibly designed for a range of applications.

Vibration and Noise in Magnetic Resonance Imaging of the Vocal Tract: Differences between Whole-Body and Open-Air Devices.

Science.gov (United States)

Přibil, Jiří; Přibilová, Anna; Frollo, Ivan

2018-04-05

This article compares open-air and whole-body magnetic resonance imaging (MRI) equipment working with a weak magnetic field as regards the methods of its generation, spectral properties of mechanical vibration and acoustic noise produced by gradient coils during the scanning process, and the measured noise intensity. These devices are used for non-invasive MRI reconstruction of the human vocal tract during phonation with simultaneous speech recording. In this case, the vibration and noise have negative influence on quality of speech signal. Two basic measurement experiments were performed within the paper: mapping sound pressure levels in the MRI device vicinity and picking up vibration and noise signals in the MRI scanning area. Spectral characteristics of these signals are then analyzed statistically and compared visually and numerically.

Infrared and Raman Vibrational Spectroscopies Reveal the Palette of Frescos Found in the Medieval Monastery of Karaach Teke

International Nuclear Information System (INIS)

Zorba, T.; Paraskevopoulos, K.M.; Pavlidou, E.; Andrikopoulos, K.S.; Daniilia, S.; Popkonstantinov, K.; Kostova, R.; Platnyov, V.

2007-01-01

Vibrational spectroscopy is applied on samples obtained from the excavation area of the medieval Monastery (10 th century) of Karaach-Teke in Bulgaria. The results of the corresponding study, reveal the type of materials used for the creation of the wall-paintings and give evidence of Byzantine influence, a fact that further supports the well known impact of Byzantium on the technology and thematic-aesthetic features of iconography in Bulgaria during this era. In addition, the complementarity of FTIR and -Raman spectroscopies in the identification of pigments is indicated

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...

Accelerating two-dimensional nuclear magnetic resonance correlation spectroscopy via selective coherence transfer

Science.gov (United States)

Ye, Qimiao; Chen, Lin; Qiu, Wenqi; Lin, Liangjie; Sun, Huijun; Cai, Shuhui; Wei, Zhiliang; Chen, Zhong

2017-01-01

Nuclear magnetic resonance (NMR) spectroscopy serves as an important tool for both qualitative and quantitative analyses of various systems in chemistry, biology, and medicine. However, applications of one-dimensional 1H NMR are often restrained by the presence of severe overlap among different resonances. The advent of two-dimensional (2D) 1H NMR constitutes a promising alternative by extending the crowded resonances into a plane and thereby alleviating the spectral congestions. However, the enhanced ability in discriminating resonances is achieved at the cost of extended experimental duration due to necessity of various scans with progressive delays to construct the indirect dimension. Therefore, in this study, we propose a selective coherence transfer (SECOT) method to accelerate acquisitions of 2D correlation spectroscopy by converting chemical shifts into spatial positions within the effective sample length and then performing an echo planar spectroscopic imaging module to record the spatial and spectral information, which generates 2D correlation spectrum after 2D Fourier transformation. The feasibility and effectiveness of SECOT have been verified by a set of experiments under both homogeneous and inhomogeneous magnetic fields. Moreover, evaluations of SECOT for quantitative analyses are carried out on samples with a series of different concentrations. Based on these experimental results, the SECOT may open important perspectives for fast, accurate, and stable investigations of various chemical systems both qualitatively and quantitatively.

Thz Spectroscopy and DFT Modeling of Intermolecular Vibrations in Hydrophobic Amino Acids

Science.gov (United States)

Williams, michael R. C.; Aschaffenburg, Daniel J.; Schmuttenmaer, Charles A.

2013-06-01

Vibrations that involve intermolecular displacements occur in molecular crystals at frequencies in the 0.5-5 THz range (˜15-165 cm^{-1}), and these motions are direct indicators of the interaction potential between the molecules. The intermolecular potential energy surface of crystalline hydrophobic amino acids is inherently interesting simply because of the wide variety of forces (electrostatic, dipole-dipole, hydrogen-bonding, van der Waals) that are present. Furthermore, an understanding of these particular interactions is immediately relevant to important topics like protein conformation and pharmaceutical polymorphism. We measured the low-frequency absorption spectra of several polycrystalline hydrophobic amino acids using THz time-domain spectroscopy, and in addition we carried out DFT calculations using periodic boundary conditions and an exchange-correlation functional that accounts for van der Waals dispersion forces. We chose to investigate a series of similar amino acids with closely analogous unit cells (leucine, isoleucine, and allo-isoleucine, in racemic or pseudo-racemic mixtures). This allows us to consider trends in the vibrational spectra as a function of small changes in molecular arrangement and/or crystal geometry. In this way, we gain confidence that peak assignments are not based on serendipitous similarities between calculated and observed features.

Design of a Maglev Vibration Test Platform for the Research of Maglev Vehicle-girder Coupled Vibration Problem

Directory of Open Access Journals (Sweden)

Zhou Danfeng

2017-01-01

Full Text Available The maglev vehicle-girder coupled vibration problem has been encountered in many maglev test or commercial lines, which significantly degrade the performance of the maglev train. In previous research on the principle of the coupled vibration problem, it has been discovered that the fundamental model of the maglev girder can be simplified as a series of mass-spring resonators of different but related resonance frequencies, and that the stability of the vehicle-girder coupled system can be investigated by separately examining the stability of each mass-spring resonator – electromagnet coupled system. Based on this conclusion, a maglev test platform, which includes a single electromagnetic suspension control system, is built for experimental study of the coupled vibration problem. The guideway of the test platform is supported by a number of springs so as to change its flexibility. The mass of the guideway can also be changed by adjusting extra weights attached to it. By changing the flexibility and mass of the guideway, the rules of the maglev vehicle-girder coupled vibration problem are to be examined through experiments, and related theory on the vehicle-girder self-excited vibration proposed in previous research is also testified.

Resonance vibrations in intake and exhaust pipes of in-line engines III : the inlet process of a four-stroke-cycle engine

Science.gov (United States)

Lutz, O

1940-01-01

Using a previously developed method, the boundary process of four-stroke-cycle engines are set up. The results deviate considerably from those obtained under the assumption that the velocity fluctuation is proportional to the cylinder piston motion. The deviation is less at the position of resonance frequencies. By the method developed, the effect of the resonance vibrations on the volumetric efficiency can be demonstrated.

Resonant passive–active vibration absorber with integrated force feedback control

International Nuclear Information System (INIS)

Høgsberg, Jan; Brodersen, Mark L; 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 difference in force between the two passive elements as input. This format allows passive and active contributions to be combined arbitrarily within the hybrid unit, which results in a versatile absorber format with guaranteed closed-loop stability. This is demonstrated for resonant absorbers with inertia realized passively by a mechanical inerter or actively by the integrated force feedback. Accurate calibration formulae are presented for two particular absorber configurations and the performance is subsequently demonstrated with respect to both equal modal damping and effective response reduction. (technical note)

A vibration powered wireless mote on the Forth Road Bridge

International Nuclear Information System (INIS)

Jia, Yu; Yan, Jize; Feng, Tao; Du, Sijun; Fidler, Paul; Soga, Kenichi; Middleton, Campbell; Seshia, Ashwin A

2015-01-01

The conventional resonant-approaches to scavenge kinetic energy are typically confined to narrow and single-band frequencies. The vibration energy harvester device reported here combines both direct resonance and parametric resonance in order to enhance the power responsiveness towards more efficient harnessing of real-world ambient vibration. A packaged electromagnetic harvester designed to operate in both of these resonant regimes was tested in situ on the Forth Road Bridge. In the field-site, the harvester, with an operational volume of ∼126 cm 3 , was capable of recovering in excess of 1 mW average raw AC power from the traffic-induced vibrations in the lateral bracing structures underneath the bridge deck. The harvester was integrated off-board with a power conditioning circuit and a wireless mote. Duty- cycled wireless transmissions from the vibration-powered mote was successfully sustained by the recovered ambient energy. This limited duration field test provides the initial validation for realising vibration-powered wireless structural health monitoring systems in real world infrastructure, where the vibration profile is both broadband and intermittent. (paper)

A vibration powered wireless mote on the Forth Road Bridge

Science.gov (United States)

Jia, Yu; Yan, Jize; Feng, Tao; Du, Sijun; Fidler, Paul; Soga, Kenichi; Middleton, Campbell; Seshia, Ashwin A.

2015-12-01

The conventional resonant-approaches to scavenge kinetic energy are typically confined to narrow and single-band frequencies. The vibration energy harvester device reported here combines both direct resonance and parametric resonance in order to enhance the power responsiveness towards more efficient harnessing of real-world ambient vibration. A packaged electromagnetic harvester designed to operate in both of these resonant regimes was tested in situ on the Forth Road Bridge. In the field-site, the harvester, with an operational volume of ∼126 cm3, was capable of recovering in excess of 1 mW average raw AC power from the traffic-induced vibrations in the lateral bracing structures underneath the bridge deck. The harvester was integrated off-board with a power conditioning circuit and a wireless mote. Duty- cycled wireless transmissions from the vibration-powered mote was successfully sustained by the recovered ambient energy. This limited duration field test provides the initial validation for realising vibration-powered wireless structural health monitoring systems in real world infrastructure, where the vibration profile is both broadband and intermittent.

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.

Hitchhiker'S Guide to Voxel Segmentation for Partial Volume Correction of in Vivo Magnetic Resonance Spectroscopy

Directory of Open Access Journals (Sweden)

Scott Quadrelli

2016-01-01

Full Text Available Partial volume effects have the potential to cause inaccuracies when quantifying metabolites using proton magnetic resonance spectroscopy (MRS. In order to correct for cerebrospinal fluid content, a spectroscopic voxel needs to be segmented according to different tissue contents. This article aims to detail how automated partial volume segmentation can be undertaken and provides a software framework for researchers to develop their own tools. While many studies have detailed the impact of partial volume correction on proton magnetic resonance spectroscopy quantification, there is a paucity of literature explaining how voxel segmentation can be achieved using freely available neuroimaging packages.

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.

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)

Science.gov (United States)

Velarde, Luis; Wang, Hong-fei

2013-08-01

While in principle the frequency-domain and time-domain spectroscopic measurements should generate identical information for a given molecular system, the inhomogeneous character of surface vibrations in sum-frequency generation vibrational spectroscopy (SFG-VS) studies has only been studied with time-domain SFG-VS by mapping the decay of the vibrational polarization using ultrafast lasers, this due to the lack of SFG vibrational spectra with high enough spectral resolution and accurate enough lineshape. Here, with the recently developed high-resolution broadband SFG-VS (HR-BB-SFG-VS) technique, we show that the inhomogeneous lineshape 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 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 linewidth 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° 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/accommodated into the 8CB monolayer, a unique phenomenon for the nCB Langmuir monolayers reported previously.

Adjustable Nonlinear Springs to Improve Efficiency of Vibration Energy Harvesters

OpenAIRE

Boisseau, S.; Despesse, G.; Seddik, B. Ahmed

2012-01-01

Vibration Energy Harvesting is an emerging technology aimed at turning mechanical energy from vibrations into electricity to power microsystems of the future. Most of present vibration energy harvesters are based on a mass spring structure introducing a resonance phenomenon that allows to increase the output power compared to non-resonant systems, but limits the working frequency bandwidth. Therefore, they are not able to harvest energy when ambient vibrations' frequencies shift. To follow sh...

Childhood temporal lobe epilepsy: correlation between electroencephalography and magnetic resonance spectroscopy: a case-control study.

Science.gov (United States)

Azab, Seham Fa; Sherief, Laila M; Saleh, Safaa H; Elshafeiy, Mona M; Siam, Ahmed G; Elsaeed, Wafaa F; Arafa, Mohamed A; Bendary, Eman A; Sherbiny, Hanan S; Elbehedy, Rabab M; Aziz, Khalid A

2015-04-18

The diagnosis of epilepsy should be made as early as possible to give a child the best chance for treatment success and also to decrease complications such as learning difficulties and social and behavioral problems. In this study, we aimed to assess the ability of magnetic resonance spectroscopy (MRS) in detecting the lateralization side in patients with Temporal lobe epilepsy (TLE) in correlation with EEG and MRI findings. This was a case-control study including 40 patients diagnosed (clinically and by EEG) as having temporal lobe epilepsy aged 8 to 14 years (mean, 10.4 years) and 20 healthy children with comparable age and gender as the control group. All patients were subjected to clinical examination, interictal electroencephalography and magnetic resonance imaging (MRI). Proton magnetic resonance spectroscopic examination (MRS) was performed to the patients and the controls. According to the findings of electroencephalography, our patients were classified to three groups: Group 1 included 20 patients with unitemporal (lateralized) epileptic focus, group 2 included 12 patients with bitemporal (non-lateralized) epileptic focus and group 3 included 8 patients with normal electroencephalography. Magnetic resonance spectroscopy could lateralize the epileptic focus in 19 patients in group 1, nine patients in group2 and five patients in group 3 with overall lateralization of (82.5%), while electroencephalography was able to lateralize the focus in (50%) of patients and magnetic resonance imaging detected lateralization of mesial temporal sclerosis in (57.5%) of patients. Magnetic resonance spectroscopy is a promising tool in evaluating patients with epilepsy and offers increased sensitivity to detect temporal pathology that is not obvious on structural MRI imaging.

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.

Foreword: The 12th International Conference on Vibrations at Surfaces (VAS 12) (Erice, 20 26 July 2007)

Science.gov (United States)

Benedek, Giorgio; Vattuone, Luca

2008-06-01

The 12th International Conference on Vibrations at Surfaces (VAS 12) took place from 20 26 July 2007 as an event of the International School of Solid State Physics at the Ettore Majorana Foundation and Centre for Scientific Culture, Erice (Italy). The format and special environment of the conference have contributed to its transition from a traditional, medium-size conference into a more effective workshop, with a series of lectures reporting the most recent developments in the field, two poster sessions presenting recent results and even works in progress being discussed. The papers collected in this issue cover the highlights of the conference very thoroughly. Quite a few novel aspects concerning vibrations at surfaces are represented here, for example: new aspects in surface phonon spectroscopy, such as the very recent progress in inelastic x-ray scattering, the first observation of the boson peak in disordered surfaces, progress in the theory of atom scattering inelastic resonances, the action spectroscopy, the study of polycrystalline surfaces with electron energy-loss spectroscopy etc; parallel developments in experimental vibrational studies of adsorbed phases, either inorganic or organic, with those in ab initio theoretical simulations; the theory of enhanced electron--phonon interaction in low dimensions (2D and 1D); the extension from the traditional realm of surface vibrations and spectroscopy to other aspects of surface dynamics, like friction and various nonlinear effects, and to relevant dynamical phenomena occurring at interfaces. Other novelties presented at the conference, but already published in recent issues of the Journal of Physics: Condensed Matter, are also worth mentioning: the spin-echo spectroscopy with 3He allowing for slow-dynamics spectroscopy at very high, unprecedented resolutions (2007 J. Phys.: Cond. Matter 19 300301 and 305010; the first demonstration of dissociative surface trapping of molecules (2007 J. Phys.: Cond. Matter 19

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.

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.

Many-electron effect in the resonant Auger electron spectroscopy spectra of adsorbates

International Nuclear Information System (INIS)

Ohno, Masahide

2007-01-01

It is shown by a many-body theory that a resonantly excited core hole state in a chemisorbed molecule such as CO/Ni, CO/Pd, and CO/Pt relaxes to a fully relaxed one, i.e., the ionized core hole state of the smallest binding energy observed by photoelectron spectroscopy, before the core hole decays so that the resonant Auger electron spectroscopy (RAES) spectrum shows the normal Auger decay spectrum. It is shown by a many-body theory that the Auger peaks on the higher kinetic energy (K.E.) side in the RAES or AES spectrum, i.e., so called back-bonding peaks, are the two-hole states consisting of a valence hole and a hole in the adsorbate-substrate hybrid states below the substrate Fermi level. The latter hole is the change in the density of the hybrid states occupied by the screening electron from the core hole state to the valence-hole state. The difference between the back-bonding peak energy and the single valence-hole energy provides an important information about the change in the density of the hybrid states occupied by the screening electron from the core hole state to the valence-hole state. The difference between the RAES spectrum measured at the resonance energy and the AES spectrum measured at far above the ionization limit shows the competition between relaxation and decay of shakeup satellites such as the charge transfer (CT) shakeup. The relaxation rate of the CT shakeup state can be determined by Auger-photoelectron coincidence spectroscopy (APECS)

Resonant and kinematical enhancement of He scattering from LiF(001) surface and pseudosurface vibrational normal modes

International Nuclear Information System (INIS)

Nichols, W.L.; Weare, J.H.

1986-01-01

One-phonon cross sections calculated from sagittally polarized vibrational normal modes account for most salient inelastic-scattering intensities seen in He-LiF(001) and measurements published by Brusdeylins, Doak, and Toennies. We have found that most inelastic intensities which cannot be attributed to potential resonances can be explained as kinematically enhanced scattering from both surface and pseudosurface bulk modes

Vibration and Noise in Magnetic Resonance Imaging of the Vocal Tract: Differences between Whole-Body and Open-Air Devices

Directory of Open Access Journals (Sweden)

Jiří Přibil

2018-04-01

Full Text Available This article compares open-air and whole-body magnetic resonance imaging (MRI equipment working with a weak magnetic field as regards the methods of its generation, spectral properties of mechanical vibration and acoustic noise produced by gradient coils during the scanning process, and the measured noise intensity. These devices are used for non-invasive MRI reconstruction of the human vocal tract during phonation with simultaneous speech recording. In this case, the vibration and noise have negative influence on quality of speech signal. Two basic measurement experiments were performed within the paper: mapping sound pressure levels in the MRI device vicinity and picking up vibration and noise signals in the MRI scanning area. Spectral characteristics of these signals are then analyzed statistically and compared visually and numerically.

Selective detection of crystalline cellulose in plant cell walls with sum-frequency-generation (SFG) vibration spectroscopy.

Science.gov (United States)

Barnette, Anna L; Bradley, Laura C; Veres, Brandon D; Schreiner, Edward P; Park, Yong Bum; Park, Junyeong; Park, Sunkyu; Kim, Seong H

2011-07-11

The selective detection of crystalline cellulose in biomass was demonstrated with sum-frequency-generation (SFG) vibration spectroscopy. SFG is a second-order nonlinear optical response from a system where the optical centrosymmetry is broken. In secondary plant cell walls that contain mostly cellulose, hemicellulose, and lignin with varying concentrations, only certain vibration modes in the crystalline cellulose structure can meet the noninversion symmetry requirements. Thus, SFG can be used to detect and analyze crystalline cellulose selectively in lignocellulosic biomass without extraction of noncellulosic species from biomass or deconvolution of amorphous spectra. The selective detection of crystalline cellulose in lignocellulosic biomass is not readily achievable with other techniques such as XRD, solid-state NMR, IR, and Raman analyses. Therefore, the SFG analysis presents a unique opportunity to reveal the cellulose crystalline structure in lignocellulosic biomass.

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.

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.

31P-magnetic resonance spectroscopy: Impaired energy metabolism in latent hyperthyroidism

International Nuclear Information System (INIS)

Theissen, P.; Kaldewey, S.; Moka, D.; Bunke, J.; Voth, E.; Schicha, H.

1993-01-01

31 Phosphorous magnetic resonance spectroscopy allows an in vivo examination of energy metabolism. The present study was designed to evaluate whether in patients with latent hyperthyroidism alterations of muscle energy metabolism could be found similar to those observed in patients with overt hyperthyroidism. In 10 patients with overt hyperthyroidism before therapy and 20 with latent hyperthyroidism (also without therapy) and in 24 healthy volunteers magnetic resonance spectroscopy of the calf muscle was performed within a 1.5-Tesla magnet. Muscle concentrations of phosphocreatine, inorganic phosphate, and ATP were quantified compared to an external standard solution of K 2 HPO 4 . In the patients with overt hyperthyroidism and with latent hyperthyroidism a significant decrease of phosphocreatine was found. Further, the ATP concentration in patients with latent and manifest hyperthyroidism tended towards lower values. There were no significant differences in the decrease of phosphocreatine and ATP between both patient groups. Therefore, this study for the first time shows that alterations of energy metabolism in latent hyperthyroidism can be measured and that they are similar to those observed in overt hyperthyroidism. (orig.) [de

Distinguishing Nitro vs Nitrito Coordination in Cytochrome c' Using Vibrational Spectroscopy and Density Functional Theory.

Science.gov (United States)

Nilsson, Zach N; Mandella, Brian L; Sen, Kakali; Kekilli, Demet; Hough, Michael A; Moënne-Loccoz, Pierre; Strange, Richard W; Andrew, Colin R

2017-11-06

Nitrite coordination to heme cofactors is a key step in the anaerobic production of the signaling molecule nitric oxide (NO). An ambidentate ligand, nitrite has the potential to coordinate via the N- (nitro) or O- (nitrito) atoms in a manner that can direct its reactivity. Distinguishing nitro vs nitrito coordination, along with the influence of the surrounding protein, is therefore of particular interest. In this study, we probed Fe(III) heme-nitrite coordination in Alcaligenes xylosoxidans cytochrome c' (AXCP), an NO carrier that excludes anions in its native state but that readily binds nitrite (K d ∼ 0.5 mM) following a distal Leu16 → Gly mutation to remove distal steric constraints. Room-temperature resonance Raman spectra (407 nm excitation) identify ν(Fe-NO 2 ), δ(ONO), and ν s (NO 2 ) nitrite ligand vibrations in solution. Illumination with 351 nm UV light results in photoconversion to {FeNO} 6 and {FeNO} 7 states, enabling FTIR measurements to distinguish ν s (NO 2 ) and ν as (NO 2 ) vibrations from differential spectra. Density functional theory calculations highlight the connections between heme environment, nitrite coordination mode, and vibrational properties and confirm that nitrite binds to L16G AXCP exclusively through the N atom. Efforts to obtain the nitrite complex crystal structure were hampered by photochemistry in the X-ray beam. Although low dose crystal structures could be modeled with a mixed nitrite (nitro)/H 2 O distal population, their photosensitivity and partial occupancy underscores the value of the vibrational approach. Overall, this study sheds light on steric determinants of heme-nitrite binding and provides vibrational benchmarks for future studies of heme protein nitrite reactions.

A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Lewis, Nicholas H. C.; Dong, Hui; Oliver, Thomas A. A.; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720 (United States)

2015-09-28

Two dimensional electronic spectroscopy has proved to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derive response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.

Combined IR-Raman vs vibrational sum-frequency heterospectral correlation spectroscopy

Science.gov (United States)

Roy, Sandra; Beutier, Clémentine; Hore, Dennis K.

2018-06-01

Vibrational sum-frequency generation spectroscopy is a valuable probe of surface structure, particularly when the same molecules are present in one of the adjacent bulk solid or solution phases. As a result of the non-centrosymmetric requirement of SFG, the signal generated is a marker of the extent to which the molecules are ordered in an arrangement that breaks the up-down symmetry at the surface. In cases where the accompanying changes in the bulk are of interest in understanding and interpreting the surface structure, simultaneous analysis of the bulk IR absorption or bulk Raman scattering is helpful, and may be used in heterospectral surface-bulk two-dimensional correlation. We demonstrate that, in such cases, generating a new type of bulk spectrum that combines the IR and Raman amplitudes is a better candidate than the individual IR and Raman spectra for the purpose of correlation with the SFG signal.

Semi-quantitative prediction of a multiple API solid dosage form with a combination of vibrational spectroscopy methods.

Science.gov (United States)

Hertrampf, A; Sousa, R M; Menezes, J C; Herdling, T

2016-05-30

Quality control (QC) in the pharmaceutical industry is a key activity in ensuring medicines have the required quality, safety and efficacy for their intended use. QC departments at pharmaceutical companies are responsible for all release testing of final products but also all incoming raw materials. Near-infrared spectroscopy (NIRS) and Raman spectroscopy are important techniques for fast and accurate identification and qualification of pharmaceutical samples. Tablets containing two different active pharmaceutical ingredients (API) [bisoprolol, hydrochlorothiazide] in different commercially available dosages were analysed using Raman- and NIR Spectroscopy. The goal was to define multivariate models based on each vibrational spectroscopy to discriminate between different dosages (identity) and predict their dosage (semi-quantitative). Furthermore the combination of spectroscopic techniques was investigated. Therefore, two different multiblock techniques based on PLS have been applied: multiblock PLS (MB-PLS) and sequential-orthogonalised PLS (SO-PLS). NIRS showed better results compared to Raman spectroscopy for both identification and quantitation. The multiblock techniques investigated showed that each spectroscopy contains information not present or captured with the other spectroscopic technique, thus demonstrating that there is a potential benefit in their combined use for both identification and quantitation purposes. Copyright © 2016 Elsevier B.V. All rights reserved.

Molecular and vibrational structure of diphenylether and its 4,4' -dibromo derivative. Infrared linear dichroism spectroscopy and density functional theory calculations

DEFF Research Database (Denmark)

Eriksen, Troels K; Karlsen, Eva; Spanget-Larsen, Jens

2015-01-01

The title compounds were investigated by means of Linear Dichroism (LD) IR spectroscopy on samples partially aligned in uniaxially stretched low-density polyethylene and by density functional theory calculations. Satisfactory overall agreement between observed and calculated vibrational wavenumbers...

Hyperfine structure of 147,149Sm measured using saturated absorption spectroscopy in combination with resonance-ionization mass spectroscopy

International Nuclear Information System (INIS)

Park, Hyunmin; Lee, Miran; Rhee, Yongjoo

2003-01-01

The hyperfine structures of four levels of the Sm isotopes have been measured by means of diode-laser-based Doppler-free saturated absorption spectroscopy in combination with a diode-laser-initiated resonance-ionization mass spectroscopy. It was demonstrated that combining the two spectroscopic methods was very effective for the identification and accurate measurement of the spectral lines of atoms with several isotopes, such as the rare-earth elements. From the obtained spectra, the hyperfine constants A and B for the odd-mass isotopes 147 Sm and 149 Sm were determined for four upper levels of the studied transitions.

Magnetic resonance spectroscopy in pediatric neuroradiology: clinical and research applications

International Nuclear Information System (INIS)

Panigrahy, Ashok; Nelson, Marvin D.; Blueml, Stefan

2010-01-01

Magnetic resonance spectroscopy (MRS) offers a unique, noninvasive approach to assess pediatric neurological abnormalities at microscopic levels by quantifying cellular metabolites. The most widely available MRS method, proton ( 1 H; hydrogen) spectroscopy, is FDA approved for general use and can be ordered by clinicians for pediatric neuroimaging studies if indicated. There are a multitude of both acquisition and post-processing methods that can be used in the implementation of MR spectroscopy. MRS in pediatric neuroimaging is challenging to interpret because of dramatic normal developmental changes that occur in metabolites, particularly in the first year of life. Still, MRS has been proven to provide additional clinically relevant information for several pediatric neurological disease processes such as brain tumors, infectious processes, white matter disorders, and neonatal injury. MRS can also be used as a powerful quantitative research tool. In this article, specific research applications using MRS will be demonstrated in relation to neonatal brain injury and pediatric brain tumor imaging. (orig.)

Resonance-enhanced laser-induced plasma spectroscopy: ambient gas effects

International Nuclear Information System (INIS)

Lui, S.L.; Cheung, N.H.

2003-01-01

When performing laser-induced plasma spectroscopy for elemental analysis, the sensitivity could be significantly enhanced if the plume was resonantly rekindled by a dye laser pulse. The extent of the enhancement was found to depend on the ambient gas. Air, nitrogen, helium, argon and xenon at pressures ranging from vacuum to 1 bar were investigated. In vacuum, the analyte signal was boosted because of reduced cooling, but it soon decayed as the plume freely expanded. By choosing the right ambient gas at the right pressure, the expanding plume could be confined as well as thermally insulated to maximize the analyte signal. For instance, an ambient of 13 mbar xenon yielded a signal-to-noise ratio of 110. That ratio was 53 when the pellet was ablated in air, and decreased further to 5 if the dye laser was tuned off resonance

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.

Quanty for core level spectroscopy - excitons, resonances and band excitations in time and frequency domain

International Nuclear Information System (INIS)

Haverkort, Maurits W.

2016-01-01

Depending on the material and edge under consideration, core level spectra manifest themselves as local excitons with multiplets, edge singularities, resonances, or the local projected density of states. Both extremes, i.e., local excitons and non-interacting delocalized excitations are theoretically well under control. Describing the intermediate regime, where local many body interactions and band-formation are equally important is a challenge. Here we discuss how Quanty , a versatile quantum many body script language, can be used to calculate a variety of different core level spectroscopy types on solids and molecules, both in the frequency as well as the time domain. The flexible nature of Quanty allows one to choose different approximations for different edges and materials. For example, using a newly developed method merging ideas from density renormalization group and quantum chemistry [1-3], Quanty can calculate excitons, resonances and band-excitations in x-ray absorption, photoemission, x-ray emission, fluorescence yield, non-resonant inelastic x-ray scattering, resonant inelastic x-ray scattering and many more spectroscopy types. Quanty can be obtained from: http://www.quanty.org. (paper)

Theoretical study of molecular vibrations in electron momentum spectroscopy experiments on furan: An analytical versus a molecular dynamical approach

International Nuclear Information System (INIS)

Morini, Filippo; Deleuze, Michael S.; Watanabe, Noboru; Takahashi, Masahiko

2015-01-01

The influence of thermally induced nuclear dynamics (molecular vibrations) in the initial electronic ground state on the valence orbital momentum profiles of furan has been theoretically investigated using two different approaches. The first of these approaches employs the principles of Born-Oppenheimer molecular dynamics, whereas the so-called harmonic analytical quantum mechanical approach resorts to an analytical decomposition of contributions arising from quantized harmonic vibrational eigenstates. In spite of their intrinsic differences, the two approaches enable consistent insights into the electron momentum distributions inferred from new measurements employing electron momentum spectroscopy and an electron impact energy of 1.2 keV. Both approaches point out in particular an appreciable influence of a few specific molecular vibrations of A 1 symmetry on the 9a 1 momentum profile, which can be unravelled from considerations on the symmetry characteristics of orbitals and their energy spacing

Geometrical nonlinear free vibration of multi-layered graphene sheets

International Nuclear Information System (INIS)

Wang Jinbao; He Xiaoqiao; Kitipornchai, S; Zhang Hongwu

2011-01-01

A nonlinear continuum model is developed for the nonlinear vibration analysis of multi-layered graphene sheets (MLGSs), in which the nonlinear van der Waals (vdW) interaction between any two layers is formulated explicitly. The nonlinear equations of motion are studied by the harmonic-balance methods. Based on the present model, the nonlinear stiffened amplitude-frequency relations of double-layered graphene sheets (DLGSs) are investigated in the spectral neighbourhood of lower frequencies. The influence of the vdW interaction on the vibration properties of DLGSs is well illustrated by plotting the resulting modes' shapes, in which in-phase and anti-phase vibrations of DLGSs are studied. In particular, the large-amplitude vibration which associates with the anti-phase resonant frequencies, separating DLGS into single-layered GSs, is a promising application that needs to be explored further. In contrast, the vibration modes that are associated with the resonant frequencies are nonidentical and give various vibration patterns, which indicates that MLGSs are highly suited to being used as high-frequency resonators.

Neutron resonance spectroscopy on 113Cd: The p-wave levels

International Nuclear Information System (INIS)

Frankle, C.M.; Bowman, C.D.; Bowman, J.D.; Seestrom, S.J.; Sharapov, E.I.; Popov, Y.P.; Roberson, N.R.

1992-01-01

Weak levels in the compound nucleus 114 Cd were located by neutron time-of-flight spectroscopy techniques. Neutron capture measurements were performed with both a natural cadmium target and a highly enriched 113 Cd target. A total of 22 new resonances were located in the neutron energy interval 20-500 eV and were assumed to be p-wave. Resonance parameters, E 0 and gΓ n , are given for the newly identified levels. The p-wave strength function was determined to be 10 4 S 1 =2.8±0.8 and the average level spacing left-angle D 1 right-angle=14 eV. Comparison of the reduced widths with a Porter-Thomas distribution is consistent with having missed 15% of the p-wave levels

Vibration energy harvester with low resonant frequency based on flexible coil and liquid spring

Science.gov (United States)

Wang, Y.; Zhang, Q.; Zhao, L.; Tang, Y.; Shkel, A.; Kim, E. S.

2016-11-01

This paper reports an electromagnetic vibration-energy harvester with low resonant frequency based on liquid spring composed of ferrofluid. Cylinder magnet array formed by four disc NdFeB magnets is suspended by ferrofluid in a laser-machined acrylic tube which is wrapped by flexible planar coil fabricated with microfabrication process. The magnet array and coil are aligned automatically by the ferrofluid. Restoring force when the magnet array is deviated from the balance position is proportional to the deviated distance, which makes the ferrofluid work as a liquid spring obeying Hook's law. Experimental results show that the electromagnetic energy harvester occupying 1.8 cc and weighing 5 g has a resonant frequency of 16 Hz and generates an induced electromotive force of Vrms = 2.58 mV (delivering 79 nW power into matched load of 21 Ω) from 3 g acceleration at 16 Hz.

Comparing localized and nonlocalized dynamic 31P magnetic resonance spectroscopy in exercising muscle at 7T

Science.gov (United States)

Meyerspeer, Martin; Robinson, Simon; Nabuurs, Christine I; Scheenen, Tom; Schoisengeier, Adrian; Unger, Ewald; Kemp, Graham J; Moser, Ewald

2012-01-01

By improving spatial and anatomical specificity, localized spectroscopy can enhance the power and accuracy of the quantitative analysis of cellular metabolism and bioenergetics. Localized and nonlocalized dynamic 31P magnetic resonance spectroscopy using a surface coil was compared during aerobic exercise and recovery of human calf muscle. For localization, a short echo time single-voxel magnetic resonance spectroscopy sequence with adiabatic refocusing (semi-LASER) was applied, enabling the quantification of phosphocreatine, inorganic phosphate, and pH value in a single muscle (medial gastrocnemius) in single shots (TR = 6 s). All measurements were performed in a 7 T whole body scanner with a nonmagnetic ergometer. From a series of equal exercise bouts we conclude that: (a) with localization, measured phosphocreatine declines in exercise to a lower value (79 ± 7% cf. 53 ± 10%, P = 0.002), (b) phosphocreatine recovery shows shorter half time (t1/2 = 34 ± 7 s cf. t1/2 = 42 ± 7 s, nonsignificant) and initial postexercise phosphocreatine resynthesis rate is significantly higher (32 ± 5 mM/min cf. 17 ± 4 mM/min, P = 0.001) and (c) in contrast to nonlocalized 31P magnetic resonance spectroscopy, no splitting of the inorganic phosphate peak is observed during exercise or recovery, just an increase in line width during exercise. This confirms the absence of contaminating signals originating from weaker-exercising muscle, while an observed inorganic phosphate line broadening most probably reflects variations across fibers in a single muscle. Magn Reson Med, 2012. © 2012 Wiley Periodicals, Inc. PMID:22334374

Ramsey spectroscopy by direct use of resonant light on isotope atoms for single-photon detuning

Energy Technology Data Exchange (ETDEWEB)

Yu, Hoon; Choi, Mi Hyun; Moon, Ye Lin; Kim, Seung Jin; Kim, Jung Bog [Korea National University of Education, Cheongwon (Korea, Republic of)

2014-03-15

We demonstrate Ramsey spectroscopy with cold {sup 87}Rb atoms via a two-photon Raman process. One laser beam has a cross-over resonant frequency on the {sup 85}Rb transition and the other beam has a 6.8 GHz shifted frequency. These two laser beams fulfill the two-photon Raman resonance condition, which involves a single-photon detuning of -2.6 GHz. By implementing these two lasers on cold {sup 87}Rb atoms, we demonstrate Ramsey spectroscopy with an interrogation time of the intermediate state by using π/2 Raman pulses. In our laser system, we can change the single-photon detuning to 1.2, 4.2 or -5.6 GHz by changing the {sup 85}Rb transition line used as a locking signal and an injected sideband. The laser system that directly uses resonant light on isotope atoms will be described in this paper.

Toward yrast spectroscopy in soft vibrational nuclei. A microscopic theory of the large amplitude collective motion of soft nuclei

International Nuclear Information System (INIS)

Marumori, Toshio; Kuriyama, Atsushi; Sakata, Fumihiko

1980-01-01

In a formally parallel way with that exciting progress has been recently achieved in understanding the yrast spectra of the rotational nuclei in terms of the quasi-particle motion in the rotating frame, an attempt to understand the yrast spectra of the vibrational nuclei in terms of the quasi-particle motion is proposed. The essential idea is to introduce the quasi-particle motion in a generalized vibrating frame, which can be regarded as a rotating frame in the gauge space of 'physical' phonons where the number of the physical phonons plays the role of the angular momentum. On the basis of a simple fundamental principle called as the 'invariance principle of the Schroedinger equation', which leads us to the 'maximal decoupling' between the physical phonon and the intrinsic modes, it is shown that the vibrational frame as well as the physical-phonon-number operator represented by the quasi-particles can be self-consistently determined. A new scope toward the yrast spectroscopy of the vibrational nuclei in terms of the quasi-particle motion is discussed

Sum Frequency Generation Vibrational Spectroscopy and Kinetic Study of 2-Methylfuran and 2,5-Dimethylfuran Hydrogenation over 7 nm Platinum Cubic Nanoparticles

KAUST Repository

Aliaga, Cesar; Tsung, Chia-Kuang; Alayoglu, Selim; Komvopoulos, Kyriakos; Yang, Peidong; Somorjai, Gabor A.

2011-01-01

Sum frequency generation vibrational spectroscopy and kinetic measurements obtained from gas chromatography were used to study the adsorption and hydrogenation of 2-methylfuran (MF) and 2,5-dimethylfuran (DMF) over cubic Pt nanoparticles of 7 nm

Analysis of factors influencing fire damage to concrete using nonlinear resonance vibration method

Energy Technology Data Exchange (ETDEWEB)

Park, Gang Kyu; Park, Sun Jong; Kwak, Hyo Gyoung [Civil and Environmental Engineering, Korea Advanced Institute of Science and Technology, KAIST, Daejeon (Korea, Republic of); Yim, Hong Jae [Dept. of Construction and Disaster Prevention Engineering, Kyungpook National University, Sangju (Korea, Republic of)

2015-04-15

In this study, the effects of different mix proportions and fire scenarios (exposure temperatures and post-fire-curing periods) on fire-damaged concrete were analyzed using a nonlinear resonance vibration method based on nonlinear acoustics. The hysteretic nonlinearity parameter was obtained, which can sensitively reflect the damage level of fire-damaged concrete. In addition, a splitting tensile strength test was performed on each fire-damaged specimen to evaluate the residual property. Using the results, a prediction model for estimating the residual strength of fire-damaged concrete was proposed on the basis of the correlation between the hysteretic nonlinearity parameter and the ratio of splitting tensile strength.

Magnetic resonance imaging and spectroscopy at ultra high fields

International Nuclear Information System (INIS)

Neuberger, Thomas

2009-01-01

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

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

Vibrational emission analysis of the CN molecules in laser-induced breakdown spectroscopy of organic compounds

Energy Technology Data Exchange (ETDEWEB)

Fernández-Bravo, Ángel; Delgado, Tomás; Lucena, Patricia; Laserna, J. Javier, E-mail: laserna@uma.es

2013-11-01

Laser-induced breakdown spectroscopy (LIBS) of organic materials is based on the analysis of atomic and ionic emission lines and on a few molecular bands, the most important being the CN violet system and the C{sub 2} Swan system. This paper is focused in molecular emission of LIBS plasmas based on the CN (B{sup 2}Σ–X{sup 2}Σ) band, one of the strongest emissions appearing in all carbon materials when analyzed in air atmosphere. An analysis of this band with sufficient spectral resolution provides a great deal of information on the molecule, which has revealed that valuable information can be obtained from the plume chemistry and dynamics affecting the excitation mechanisms of the molecules. The vibrational emission of this molecular band has been investigated to establish the dependence of this emission on the molecular structure of the materials. The paper shows that excitation/emission phenomena of molecular species observed in the plume depend strongly on the time interval selected and on the irradiance deposited on the sample surface. Precise time resolved LIBS measurements are needed for the observation of distinctive CN emission. For the organic compounds studied, larger differences in the behavior of the vibrational emission occur at early stages after plasma ignition. Since molecular emission is generally more complex than that involving atomic emission, local plasma conditions as well as plume chemistry may induce changes in vibrational emission of molecules. As a consequence, alterations in the distribution of the emissions occur in terms of relative intensities, being sensitive to the molecular structure of every single material. - Highlights: • Vibrational emission of CN species in laser-induced plasmas has been investigated. • Distribution of vibrational emission of CN has been found to be time dependent. • Laser irradiance affects the vibrational distribution of the CN molecules. • Plume chemistry controls the excitation mechanisms of CN

Structural characterization of CO-inhibited Mo-nitrogenase by combined application of nuclear resonance vibrational spectroscopy, extended X-ray absorption fine structure, and density functional theory: new insights into the effects of CO binding and the role of the interstitial atom.

Science.gov (United States)

Scott, Aubrey D; Pelmenschikov, Vladimir; Guo, Yisong; Yan, Lifen; Wang, Hongxin; George, Simon J; Dapper, Christie H; Newton, William E; Yoda, Yoshitaka; Tanaka, Yoshihito; Cramer, Stephen P

2014-11-12

The properties of CO-inhibited Azotobacter vinelandii (Av) Mo-nitrogenase (N2ase) have been examined by the combined application of nuclear resonance vibrational spectroscopy (NRVS), extended X-ray absorption fine structure (EXAFS), and density functional theory (DFT). Dramatic changes in the NRVS are seen under high-CO conditions, especially in a 188 cm(-1) mode associated with symmetric breathing of the central cage of the FeMo-cofactor. Similar changes are reproduced with the α-H195Q N2ase variant. In the frequency region above 450 cm(-1), additional features are seen that are assigned to Fe-CO bending and stretching modes (confirmed by (13)CO isotope shifts). The EXAFS for wild-type N2ase shows evidence for a significant cluster distortion under high-CO conditions, most dramatically in the splitting of the interaction between Mo and the shell of Fe atoms originally at 5.08 Å in the resting enzyme. A DFT model with both a terminal -CO and a partially reduced -CHO ligand bound to adjacent Fe sites is consistent with both earlier FT-IR experiments, and the present EXAFS and NRVS observations for the wild-type enzyme. Another DFT model with two terminal CO ligands on the adjacent Fe atoms yields Fe-CO bands consistent with the α-H195Q variant NRVS. The calculations also shed light on the vibrational "shake" modes of the interstitial atom inside the central cage, and their interaction with the Fe-CO modes. Implications for the CO and N2 reactivity of N2ase are discussed.

Brain aging: Evaluation of pH using phosphorus magnetic resonance spectroscopy.

Science.gov (United States)

Cichocka, Monika; Kozub, Justyna; Urbanik, Andrzej

2018-02-02

Very important aspects of aging include age-related changes occurring in the brain. The aim of the present study was to identify the standard pH value in the entire brain volume using phosphorus magnetic resonance spectroscopy in healthy individuals of both sexes in different age groups, and then to determine whether there are differences in these values. A total of 65 individuals aged 20-32 years (mean age 24.5 ± 2.1 years, 31 women and 34 men) and 31 individuals aged 60-81 years (mean age 64.9 ± 5.5 years, 17 women and 14 men) were studied. The phosphorus magnetic resonance spectroscopy examination was carried out using a 1.5-T magnetic resonance system. The signal was acquired from the volume of interest that covered the whole brain. A vast majority of the examined individuals had slightly alkaline brain pH regardless of age. In the ≥20 years group, pH was 7.09 ± 0.11, and in the ≥60 years group, the average pH was 7.03 ± 0.05. This comparison of the pH identified in all the tested individuals shows a negative correlation of pH with age. The present findings might provide a valuable basis for further research into "healthy aging" as well as pathology in older adults. Geriatr Gerontol Int 2018; ••: ••-••. © 2018 Japan Geriatrics Society.

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.

Quantitative spectral and orientational analysis in surface sum frequency generation vibrational spectroscopy (SFG-VS)

Science.gov (United States)

Wang, Hong-Fei; Gan, Wei; Lu, Rong; Rao, Yi; Wu, Bao-Hua

Sum frequency generation vibrational spectroscopy (SFG-VS) has been proven to be a uniquely effective spectroscopic technique in the investigation of molecular structure and conformations, as well as the dynamics of molecular interfaces. However, the ability to apply SFG-VS to complex molecular interfaces has been limited by the ability to abstract quantitative information from SFG-VS experiments. In this review, we try to make assessments of the limitations, issues and techniques as well as methodologies in quantitative orientational and spectral analysis with SFG-VS. Based on these assessments, we also try to summarize recent developments in methodologies on quantitative orientational and spectral analysis in SFG-VS, and their applications to detailed analysis of SFG-VS data of various vapour/neat liquid interfaces. A rigorous formulation of the polarization null angle (PNA) method is given for accurate determination of the orientational parameter D = /, and comparison between the PNA method with the commonly used polarization intensity ratio (PIR) method is discussed. The polarization and incident angle dependencies of the SFG-VS intensity are also reviewed, in the light of how experimental arrangements can be optimized to effectively abstract crucial information from the SFG-VS experiments. The values and models of the local field factors in the molecular layers are discussed. In order to examine the validity and limitations of the bond polarizability derivative model, the general expressions for molecular hyperpolarizability tensors and their expression with the bond polarizability derivative model for C3v, C2v and C∞v molecular groups are given in the two appendixes. We show that the bond polarizability derivative model can quantitatively describe many aspects of the intensities observed in the SFG-VS spectrum of the vapour/neat liquid interfaces in different polarizations. Using the polarization analysis in SFG-VS, polarization selection rules or

Optical fiber grating vibration sensor for vibration monitoring of hydraulic pump

Science.gov (United States)

Zhang, Zhengyi; Liu, Chuntong; Li, Hongcai; He, Zhenxin; Zhao, Xiaofeng

2017-06-01

In view of the existing electrical vibration monitoring traditional hydraulic pump vibration sensor, the high false alarm rate is susceptible to electromagnetic interference and is not easy to achieve long-term reliable monitoring, based on the design of a beam of the uniform strength structure of the fiber Bragg grating (FBG) vibration sensor. In this paper, based on the analysis of the vibration theory of the equal strength beam, the principle of FBG vibration tuning based on the equal intensity beam is derived. According to the practical application of the project, the structural dimensions of the equal strength beam are determined, and the optimization design of the vibrator is carried out. The finite element analysis of the sensor is carried out by ANSYS, and the first order resonant frequency is 94.739 Hz. The vibration test of the sensor is carried out by using the vibration frequency of 35 Hz and the vibration source of 50 Hz. The time domain and frequency domain analysis results of test data show that the sensor has good dynamic response characteristics, which can realize the accurate monitoring of the vibration frequency and meet the special requirements of vibration monitoring of hydraulic pump under specific environment.

Nuclear Magnetic Resonance Spectroscopy-Based Identification of Yeast.

Science.gov (United States)

Himmelreich, Uwe; Sorrell, Tania C; Daniel, Heide-Marie

2017-01-01

Rapid and robust high-throughput identification of environmental, industrial, or clinical yeast isolates is important whenever relatively large numbers of samples need to be processed in a cost-efficient way. Nuclear magnetic resonance (NMR) spectroscopy generates complex data based on metabolite profiles, chemical composition and possibly on medium consumption, which can not only be used for the assessment of metabolic pathways but also for accurate identification of yeast down to the subspecies level. Initial results on NMR based yeast identification where comparable with conventional and DNA-based identification. Potential advantages of NMR spectroscopy in mycological laboratories include not only accurate identification but also the potential of automated sample delivery, automated analysis using computer-based methods, rapid turnaround time, high throughput, and low running costs.We describe here the sample preparation, data acquisition and analysis for NMR-based yeast identification. In addition, a roadmap for the development of classification strategies is given that will result in the acquisition of a database and analysis algorithms for yeast identification in different environments.

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...

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 is un...

Time-resolved resonance fluorescence spectroscopy for study of chemical reactions in laser-induced plasmas.

Science.gov (United States)

Liu, Lei; Deng, Leimin; Fan, Lisha; Huang, Xi; Lu, Yao; Shen, Xiaokang; Jiang, Lan; Silvain, Jean-François; Lu, Yongfeng

2017-10-30

Identification of chemical intermediates and study of chemical reaction pathways and mechanisms in laser-induced plasmas are important for laser-ablated applications. Laser-induced breakdown spectroscopy (LIBS), as a promising spectroscopic technique, is efficient for elemental analyses but can only provide limited information about chemical products in laser-induced plasmas. In this work, time-resolved resonance fluorescence spectroscopy was studied as a promising tool for the study of chemical reactions in laser-induced plasmas. Resonance fluorescence excitation of diatomic aluminum monoxide (AlO) and triatomic dialuminum monoxide (Al 2 O) was used to identify these chemical intermediates. Time-resolved fluorescence spectra of AlO and Al 2 O were used to observe the temporal evolution in laser-induced Al plasmas and to study their formation in the Al-O 2 chemistry in air.

Nuclear magnetic resonance spectroscopy for determining the functional content of organic aerosols: A review

International Nuclear Information System (INIS)

Chalbot, Marie-Cecile G.; Kavouras, Ilias G.

2014-01-01

The knowledge deficit of organic aerosol (OA) composition has been identified as the most important factor limiting our understanding of the atmospheric fate and implications of aerosol. The efforts to chemically characterize OA include the increasing utilization of nuclear magnetic resonance spectroscopy (NMR). Since 1998, the functional composition of different types, sizes and fractions of OA has been studied with one-dimensional, two-dimensional and solid state proton and carbon-13 NMR. This led to the use of functional group ratios to reconcile the most important sources of OA, including secondary organic aerosol and initial source apportionment using positive matrix factorization. Future research efforts may be directed towards the optimization of experimental parameters, detailed NMR experiments and analysis by pattern recognition methods to identify the chemical components, determination of the NMR fingerprints of OA sources and solid state NMR to study the content of OA as a whole. - Highlights: • Organic aerosol composition by 1 H- and 13 C-NMR spectroscopy. • NMR fingerprints of specific sources, types and sizes of organic aerosol. • Source reconciliation and apportionment using NMR spectroscopy. • Research priorities towards understanding organic aerosol composition and origin. - This review presents the recent advances on the characterization of organic aerosol composition using nuclear magnetic resonance spectroscopy

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).

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.

Dissimilar Dynamics of Coupled Water Vibrations

NARCIS (Netherlands)

Jansen, Thomas L. C.; Cringus, Dan; Pshenichnikov, Maxim S.

2009-01-01

Dissimilar dynamics of coupled stretch vibrations of a water molecule are revealed by two-dimensional, IR correlation spectroscopy. These are caused by essentially non-Gaussian fluctuations of the electric field exerted by the environment on the individual OH stretch vibrations. Non-Gaussian

Coherent Two-Dimensional Terahertz Magnetic Resonance Spectroscopy of Collective Spin Waves.

Science.gov (United States)

Lu, Jian; Li, Xian; Hwang, Harold Y; Ofori-Okai, Benjamin K; Kurihara, Takayuki; Suemoto, Tohru; Nelson, Keith A

2017-05-19

We report a demonstration of two-dimensional (2D) terahertz (THz) magnetic resonance spectroscopy using the magnetic fields of two time-delayed THz pulses. We apply the methodology to directly reveal the nonlinear responses of collective spin waves (magnons) in a canted antiferromagnetic crystal. The 2D THz spectra show all of the third-order nonlinear magnon signals including magnon spin echoes, and 2-quantum signals that reveal pairwise correlations between magnons at the Brillouin zone center. We also observe second-order nonlinear magnon signals showing resonance-enhanced second-harmonic and difference-frequency generation. Numerical simulations of the spin dynamics reproduce all of the spectral features in excellent agreement with the experimental 2D THz spectra.

The Collinear Resonance Ionization Spectroscopy (CRIS) experimental setup at CERN-ISOLDE

CERN Document Server

Cocolios, T E; Procter, T J; Rothe, S; Garcia Ruiz, R F; Stroke, H H; Rossel, R E; Heylen, H; Franchoo, S; Marsh, B A; Verney, D; Papuga, J; Strashnov, I; Billowes, J; de Groote, R P; Le Blanc, F; Simpson, G S; Fedosseev, V N; Lynch, K M; Wood, R T; Budincevic, I; Mason, P J R; Wendt, K D A; Flanagan, K T; De Schepper, S; Rajabali, M M; Al Suradi, H H; Walker, P M; Smith, A J

2013-01-01

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. (C) 2013 The Authors. Published by Elsevier B.V. All rights reserved.

Magnetic resonance spectroscopy as an imaging method

International Nuclear Information System (INIS)

Bomsdorf, H.; Imme, M.; Jensen, D.; Kunz, D.; Menhardt, W.; Ottenberg, K.; Roeschmann, P.; Schmidt, K.H.; Tschendel, O.; Wieland, J.

1990-01-01

An experimental Magnetic Resonance (MR) system with 4 tesla flux density was set up. For that purpose a data acquisition system and RF coils for resonance frequencies up to 170 MHz were developed. Methods for image guided spectroscopy as well as spectroscopic imaging focussing on the nuclei 1 H and 13 C were developed and tested on volunteers and selected patients. The advantages of the high field strength with respect to spectroscopic studies were demonstrated. Developments of a new fast imaging technique for the acquisition of scout images as well as a method for mapping and displaying the magnetic field inhomogeneity in-vivo represent contributions to the optimisation of the experimental procedure in spectroscopic studies. Investigations on the interaction of RF radiation with the exposed tissue allowed conclusions regarding the applicability of MR methods at high field strengths. Methods for display and processing of multi-dimensional spectroscopic imaging data sets were developed and existing methods for real-time image synthesis were extended. Results achieved in the field of computer aided analysis of MR images comprised new techniques for image background detection, contour detection and automatic image interpretation as well as knowledge bases for textural representation of medical knowledge for diagnosis. (orig.) With 82 refs., 3 tabs., 75 figs [de

Femtosecond nonlinear spectroscopy at surfaces: Second-harmonic probing of hole burning at the Si(111)7x7 surface and Fourier-transform sum-frequency vibrational spectroscopy

International Nuclear Information System (INIS)

McGuire, John Andrew

2004-01-01

The high temporal resolution and broad bandwidth of a femtosecond laser system are exploited in a pair of nonlinear optical studies of surfaces. The dephasing dynamics of resonances associated with the adatom dangling bonds of the Si(111)7 x 7 surface are explored by transient second-harmonic hole burning, a process that can be described as a fourth-order nonlinear optical process. Spectral holes produced by a 100 fs pump pulse at about 800 nm are probed by the second harmonic signal of a 100 fs pulse tunable around 800 nm. The measured spectral holes yield homogeneous dephasing times of a few tens of femtoseconds. Fits with a Lorentzian spectral hole centered at zero probe detuning show a linear dependence of the hole width on pump fluence, which suggests that charge carrier-carrier scattering dominates the dephasing dynamics at the measured excitation densities. Extrapolation of the deduced homogeneous dephasing times to zero excitation density yields an intrinsic dephasing time of ∼ 70 fs. The presence of a secondary spectral hole indicates that scattering of the surface electrons with surface optical phonons at 570 cm -1 occurs within the first 200 fs after excitation. The broad bandwidth of femtosecond IR pulses is used to perform IR-visible sum frequency vibrational spectroscopy. By implementing a Fourier-transform technique, we demonstrate the ability to obtain sub-laser-bandwidth spectral resolution. FT-SFG yields a greater signal when implemented with a stretched visible pulse than with a femtosecond visible pulse. However, when compared with multichannel spectroscopy using a femtosecond IR pulse but a narrowband visible pulse, Fourier-transform SFG is found to have an inferior signal-to-noise ratio. A mathematical analysis of the signal-to-noise ratio illustrates the constraints on the Fourier-transform approach

Femtosecond nonlinear spectroscopy at surfaces: Second-harmonic probing of hole burning at the Si(111)7x7 surface and fourier-transform sum-frequency vibrational spectroscopy

Energy Technology Data Exchange (ETDEWEB)

McGuire, John Andrew [Univ. of California, Berkeley, CA (United States)

2004-11-24

The high temporal resolution and broad bandwidth of a femtosecond laser system are exploited in a pair of nonlinear optical studies of surfaces. The dephasing dynamics of resonances associated with the adatom dangling bonds of the Si(111)7 x 7 surface are explored by transient second-harmonic hole burning, a process that can be described as a fourth-order nonlinear optical process. Spectral holes produced by a 100 fs pump pulse at about 800 nm are probed by the second harmonic signal of a 100 fs pulse tunable around 800 nm. The measured spectral holes yield homogeneous dephasing times of a few tens of femtoseconds. Fits with a Lorentzian spectral hole centered at zero probe detuning show a linear dependence of the hole width on pump fluence, which suggests that charge carrier-carrier scattering dominates the dephasing dynamics at the measured excitation densities. Extrapolation of the deduced homogeneous dephasing times to zero excitation density yields an intrinsic dephasing time of {approx} 70 fs. The presence of a secondary spectral hole indicates that scattering of the surface electrons with surface optical phonons at 570 cm^-1 occurs within the first 200 fs after excitation. The broad bandwidth of femtosecond IR pulses is used to perform IR-visible sum frequency vibrational spectroscopy. By implementing a Fourier-transform technique, we demonstrate the ability to obtain sub-laser-bandwidth spectral resolution. FT-SFG yields a greater signal when implemented with a stretched visible pulse than with a femtosecond visible pulse. However, when compared with multichannel spectroscopy using a femtosecond IR pulse but a narrowband visible pulse, Fourier-transform SFG is found to have an inferior signal-to-noise ratio. A mathematical analysis of the signal-to-noise ratio illustrates the constraints on the Fourier-transform approach.

High-Power Piezoelectric Vibration Characteristics of Textured SrBi2Nb2O9 Ceramics

Science.gov (United States)

Kawada, Shinichiro; Ogawa, Hirozumi; Kimura, Masahiko; Shiratsuyu, Kosuke; Niimi, Hideaki

2006-09-01

The high-power piezoelectric vibration characteristics of textured SrBi2Nb2O9 (SBN) ceramics, that is bismuth-layer-structured ferroelectrics, were studied in the longitudinal mode (33-mode) by constant current driving method and compared with those of ordinary randomly oriented SBN and widely used Pb(Ti,Zr)O3 (PZT) ceramics. In the case of textured SBN ceramics, resonant properties are stable up to a vibration velocity of 2.6 m/s. Vibration velocity at resonant frequency increases proportionally with the applied electric field, and resonant frequency is almost constant in high-vibration-velocity driving. On the other hand, in the case of randomly oriented SBN and PZT ceramics, the increase in vibration velocity is not proportional to the applied high electric field, and resonant frequency decreases with increasing vibration velocity. The resonant sharpness Q of textured SBN ceramics is about 2000, even at a vibration velocity of 2.6 m/s. Therefore, textured SBN ceramics are good candidates for high-power piezoelectric applications.

Resonance Raman detection of iron-ligand vibrations in cyano(pyridine)(octaethylporphinato)iron(III): Effects of pyridine basicity on the Fe-CN bond strength

International Nuclear Information System (INIS)

Uno, Tadayuki; Hatano, Keiichiro; Nishimura, Yoshifumi; Arata, Yoji

1988-01-01

The influence of axial ligand basicity on the bonding of iron(III) in cyano adducts of octaethylporphyrin has been studied by resonance Raman spectroscopy. In a six-coordinate ferric low-spin complex, cyano(pyridine)(octaethylporphinato)iron(III), Fe(OEP)(CN)(py), Raman lines at 449 and 191 cm -1 were assigned to the ν(Fe-CN) and ν(Fe-py) stretching modes, respectively. When pyridine was displaced with its derivatives, py-X, where X = 4-cyano, 3-acetyl, 3-methyl, 4-methyl, 3,4-dimethyl, and 4-dimethylamino, the ν(Fe-CN) stretching frequency was found to decrease in the complex with a high pyridine basicity. It was concluded that the stronger the trans pyridine basicity, the weaker the iron-carbon (cyanide) bond. A clear frequency shift was observed in the ν 4 model, though most of the porphyrin vibrations were insensitive to the ligand substitution. The frequency of the ν 4 mode, which is the C a -N(pyrrole) breathing vibration of the porphyrin skeleton, was found to increase with an increase in pyridine basicity. This is contrary to what was found in ferrous low-spin hemes as CO complexes. The ν 4 shift in the CN complexes was explained in terms of forward π donation; donation of electrons from the porphyrin π orbital to the d π vacancy of the low-spin iron(III) weakened the C a -N(pyrrole) bonds and hence decreased the ν 4 frequency. 32 references, 8 figures

Magnetic Resonance Spectroscopy of the Thalamus in Patients with Typical Absence Epilepsy

Czech Academy of Sciences Publication Activity Database

Fojtíková, D.; Brázdil, M.; Horký, Jaroslav; Mikl, M.; Kuba, R.; Krupa, P.; Rektor, I.

2006-01-01

Roč. 7, 2/Suppl. B (2006), B30 ISSN 1335-9592. [International Danube Symposium for Neurological Sciences and Continuing Education /38./. 06.04.2006-08.04.2006, Brno] Institutional research plan: CEZ:AV0Z20650511 Keywords : typical absence epilepsy * idiopathic generalized epilepsy * proton magnetic resonance spectroscopy * thalamus Subject RIV: FS - Medical Facilities ; Equipment

Determination of retinal chromophore structure in bacteriorhodopsin with resonance Raman spectroscopy.

Science.gov (United States)

Smith, S O; Lugtenburg, J; Mathies, R A

1985-01-01

The analysis of the vibrational spectrum of the retinal chromophore in bacteriorhodopsin with isotopic derivatives provides a powerful "structural dictionary" for the translation of vibrational frequencies and intensities into structural information. Of importance for the proton-pumping mechanism is the unambiguous determination of the configuration about the C13=C14 and C=N bonds, and the protonation state of the Schiff base nitrogen. Vibrational studies have shown that in light-adapted BR568 the Schiff base nitrogen is protonated and both the C13=C14 and C=N bonds are in a trans geometry. The formation of K625 involves the photochemical isomerization about only the C13=C14 bond which displaces the Schiff base proton into a different protein environment. Subsequent Schiff base deprotonation produces the M412 intermediate. Thermal reisomerization of the C13=C14 bond and reprotonation of the Schiff base occur in the M412------O640 transition, resetting the proton-pumping mechanism. The vibrational spectra can also be used to examine the conformation about the C--C single bonds. The frequency of the C14--C15 stretching vibration in BR568, K625, L550 and O640 argues that the C14--C15 conformation in these intermediates is s-trans. Conformational distortions of the chromophore have been identified in K625 and O640 through the observation of intense hydrogen out-of-plane wagging vibrations in the Raman spectra (see Fig. 2). These two intermediates are the direct products of chromophore isomerization. Thus it appears that following isomerization in a tight protein binding pocket, the chromophore cannot easily relax to a planar geometry. The analogous observation of intense hydrogen out-of-plane modes in the primary photoproduct in vision (Eyring et al., 1982) suggests that this may be a general phenomenon in protein-bound isomerizations. Future resonance Raman studies should provide even more details on how bacterio-opsin and retinal act in concert to produce an

The study of human organs by phosphorus-31 topical magnetic resonance spectroscopy

International Nuclear Information System (INIS)

Oberhaensli, R.D.; Galloway, G.J.; Hilton-Jones, David; Bore, P.J.; Styles, Peter; Rajagopalan, Bheeshma; Taylor, D.J.; Radda, G.K.

1987-01-01

The potential clinical use of topical magnetic resonance spectroscopy (volume selection by static magnetic field gradients) was tested in 50 studies in volunteers. Topical magnetic resonance spectroscopy (MRS) was shown to be a straightforward method for localising 31 P spectra of brain and liver. However, the spherical shape and fixed position of the selected volume posed serious limitations to the study of heart and transplanted kidney by topical MRS. Phosphorus-31 spectra of approx. 30 cm -3 of brain or liver could be obtained in 8 min. Ratios of metabolite concentrations could be determined with a coefficient of variation ranging from 10% to 30%. The ratios of phosphocreatine/ATP and inorganic phosphate/ATP in brain were 1.8 and 0.3, respectively. The ratio of inorganic phosphate/ATP in liver was 0.9. Intracellular pH was 7.03 in brain and 7.24 in liver. The T 1 relaxation times of phosphocreatine, inorganic phosphate and γ-ATP in brain were 4.8 s, 2.5 s and 1.0 s, respectively. (author)

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.

Reproducibility of 3.0 Tesla Magnetic Resonance Spectroscopy for Measuring Hepatic Fat Content

NARCIS (Netherlands)

van Werven, Jochem R.; Hoogduin, Johannes M.; Nederveen, Aart J.; van Vliet, Andre A.; Wajs, Ewa; Vandenberk, Petra; Stroes, Erik S. G.; Stoker, Jaap

Purpose: To investigate reproducibility of proton magnetic resonance spectroscopy (H-1-MRS) to measure hepatic triglyceride content (HTGC). Materials and Methods: In 24 subjects, HTGC was evaluated using H-1-MRS at 3.0 Tesla. We studied "between-weeks" reproducibility and reproducibility of H-1-MRS

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 fib...

[Dementias: diagnostic contribution of imaging and proton magnetic resonance spectroscopy].

Science.gov (United States)

Arana, E; Martínez-Granados, B; Marti-Bonmati, L; Martínez-Bisbal, M C; Gil, A; Blasco, C; Celda, B

2007-06-01

The objective is analyze the complementarity between 1H magnetic resonance spectroscopy (MRS) and magnetic resonance (MR) imaging in the global diagnosis of Alzheimer's disease (AD) or vascular dementia (VD). We studied 168 patients with cognitive impairment from AD, VD, mild cognitive impairment (MCI) and major depression. All patients were evaluated by brain MR imaging and MRS using two sample volumes localized at right medial temporal gyrus and posterior parietal gyrus. Metabolites analyzed were N-acetylaspartate (NAA), myo-Inositol (mI), Choline (Cho) and creatine (Cr), as standard references for obtaining the Co/Cr, mI/Cr and NAA/Cr ratios. Imaging and spectroscopy alterations were graded from 0 to 4 and the average of both was used to draw ROC and SROC curves. Area under ROC curve (Az) was used as a measure of discriminative ability. Combination of MR imaging and MRS significantly improved AD diagnosis (Global Az: 0.722 vs. MR imaging Az: 0.624; p: 0.003). However, the combination of MR imaging and MRS did not improve VD diagnosis. SROC curve obtained for the diagnosis of global dementia was Az: 0.6658 with 0.67 sensitivity and 0.65 specificity. Combination of both MR techniques significantly improved AD diagnosis versus MR imaging alone. More studies are needed to enhance VD classification. Metabolic data found by MRS can be useful to differentiate cognitive impairment