Sample records for vibrational spectroscopic tool

  1. Vibrational spectroscopic characterization of fluoroquinolones (United States)

    Neugebauer, U.; Szeghalmi, A.; Schmitt, M.; Kiefer, W.; Popp, J.; Holzgrabe, U.


    Quinolones are important gyrase inhibitors. Even though they are used as active agents in many antibiotics, the detailed mechanism of action on a molecular level is so far not known. It is of greatest interest to shed light on this drug-target interaction to provide useful information in the fight against growing resistances and obtain new insights for the development of new powerful drugs. To reach this goal, on a first step it is essential to understand the structural characteristics of the drugs and the effects that are caused by the environment in detail. In this work we report on Raman spectroscopical investigations of a variety of gyrase inhibitors (nalidixic acid, oxolinic acid, cinoxacin, flumequine, norfloxacin, ciprofloxacin, lomefloxacin, ofloxacin, enoxacin, sarafloxacin and moxifloxacin) by means of micro-Raman spectroscopy excited with various excitation wavelengths, both in the off-resonance region (532, 633, 830 and 1064 nm) and in the resonance region (resonance Raman spectroscopy at 244, 257 and 275 nm). Furthermore DFT calculations were performed to assign the vibrational modes, as well as for an identification of intramolecular hydrogen bonding motifs. The effect of small changes in the drug environment was studied by adding successively small amounts of water until physiological low concentrations of the drugs in aqueous solution were obtained. At these low concentrations resonance Raman spectroscopy proved to be a useful and sensitive technique. Supplementary information was obtained from IR and UV/vis spectroscopy.

  2. Molecular structure, vibrational spectroscopic studies and natural ...

    Indian Academy of Sciences (India)

    pp. 845–860. Molecular structure, vibrational spectroscopic studies and natural bond orbital analysis of 7-amino-4-trifluoromethyl coumarin ..... [15] A Frisch, A B Nielsen and A J Holder, GAUSSIANVIEW Users Manual, Gaussian. Inc., Pittsburgh, PA (2000). [16] S Selladurai and K Subramanian, Acta Crystallogr. C48, 281 ...

  3. Transient full-field vibration measurement using spectroscopical stereo photogrammetry. (United States)

    Yue, Kaiduan; Li, Zhongke; Zhang, Ming; Chen, Shan


    Contrasted with other vibration measurement methods, a novel spectroscopical photogrammetric approach is proposed. Two colored light filters and a CCD color camera are used to achieve the function of two traditional cameras. Then a new calibration method is presented. It focuses on the vibrating object rather than the camera and has the advantage of more accuracy than traditional camera calibration. The test results have shown an accuracy of 0.02 mm.

  4. Vibrational and electronic spectroscopic studies of melatonin (United States)

    Singh, Gurpreet; Abbas, J. M.; Dogra, Sukh Dev; Sachdeva, Ritika; Rai, Bimal; Tripathi, S. K.; Prakash, Satya; Sathe, Vasant; Saini, G. S. S.


    We report the infrared absorption and Raman spectra of melatonin recorded with 488 and 632.8 nm excitations in 3600-2700 and 1700-70 cm-1 regions. Further, we optimized molecular structure of the three conformers of melatonin within density functional theory calculations. Vibrational frequencies of all three conformers have also been calculated. Observed vibrational bands have been assigned to different vibrational motions of the molecules on the basis of potential energy distribution calculations and calculated vibrational frequencies. Observed band positions match well with the calculated values after scaling except Nsbnd H stretching mode frequencies. It is found that the observed and calculated frequencies mismatch of Nsbnd H stretching is due to intermolecular interactions between melatonin molecules.

  5. Spectroscopic probes of vibrationally excited molecules at chemically significant energies

    Energy Technology Data Exchange (ETDEWEB)

    Rizzo, T.R. [Univ. of Rochester, NY (United States)


    This project involves the application of multiple-resonance spectroscopic techniques for investigating energy transfer and dissociation dynamics of highly vibrationally excited molecules. Two major goals of this work are: (1) to provide information on potential energy surfaces of combustion related molecules at chemically significant energies, and (2) to test theoretical modes of unimolecular dissociation rates critically via quantum-state resolved measurements.

  6. Effects of Cutting Tool Parameters on Vibration

    Directory of Open Access Journals (Sweden)

    Ince Mehmet Alper


    Full Text Available This paper presents of the influence on vibration of Co28Cr6Mo medical alloy machined on a CNC lathe based on cutting parameters (rotational speed, feed rate, depth of cut and tool tip radius. The influences of cutting parameters have been presented in graphical form for understanding. To achieve the minimum vibration, the optimum values obtained for rpm, feed rate, depth of cut and tool tip radius were respectively, 318 rpm, 0.25 mm/rev, 0.9 mm and 0.8 mm. Maximum vibration has been revealed the values obtained for rpm, feed rate, depth of cut and tool tip radius were respectively, 636 rpm, 0.1 mm/rev, 0,5 mm and 0.8 mm.

  7. Enhanced Vibrational Spectroscopies as Tools for Small Molecule Biosensing

    Directory of Open Access Journals (Sweden)

    Souhir Boujday


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

  8. Multivariate Chemical Image Fusion of Vibrational Spectroscopic Imaging Modalities

    Directory of Open Access Journals (Sweden)

    Aoife A. Gowen


    Full Text Available Chemical image fusion refers to the combination of chemical images from different modalities for improved characterisation of a sample. Challenges associated with existing approaches include: difficulties with imaging the same sample area or having identical pixels across microscopic modalities, lack of prior knowledge of sample composition and lack of knowledge regarding correlation between modalities for a given sample. In addition, the multivariate structure of chemical images is often overlooked when fusion is carried out. We address these challenges by proposing a framework for multivariate chemical image fusion of vibrational spectroscopic imaging modalities, demonstrating the approach for image registration, fusion and resolution enhancement of chemical images obtained with IR and Raman microscopy.

  9. Employment of different spectroscopic tools for the investigation of ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 5. Employment of different spectroscopic tools for the investigation of chromium(VI) oxidation of acetaldehyde in aqueous micellar medium. SUSANTA MALIK ANIRUDDHA GHOSH PINTU SAR MONOHAR HOSSAIN MONDAL KALACHAND MAHALI ...

  10. Protonated Nitrous Oxide, NNOH(+): Fundamental Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields (United States)

    Huang, Xinchuan; Fortenberry, Ryan C.; Lee, Timothy J.


    The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(subJ) quartic distortion constants agree with experiment to within 3%. The known gas phase O-H stretch of NNOH(+) is 3330.91 cm(exp-1), and the vibrational configuration interaction computed result is 3330.9 cm(exp-1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the ISM and the laboratory.

  11. Measuring unbalance-induced vibrations in rotating tools

    Directory of Open Access Journals (Sweden)

    Kimmelmann Martin


    Full Text Available Unbalances in a tool cause vibrations of the spindle and the machine itself and lead to a waviness of the machined workpiece surface. This paper presents an experimental and analytical procedure for optically measuring the unbalance-induced displacements of the tool centre point (TCP. Therefore, a new method is introduced to determine the dynamic vibrations of a tool by comparing the geometrical profile of the tool with the dynamical profile at a high rotational speed. The necessary steps for measuring the signals and calculating the underlying dynamic vibrations of the tool are presented here. Afterwards, the unbalance-induced vibrations of a milling tool are shown as well as their influence on the eccentricity of the rotation axis. With this newly introduced method it is possible to directly link the displacements of the tool under rotation to the waviness of the workpiece surface and the dynamic stiffness of machine tools.

  12. The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations (United States)

    Fortenberry, Ryan C.; Crawford, T. Daniel; Lee, Timothy J.


    The A 1B1 interstellar band. However, this particular molecular system has not been detected in the interstellar medium even though the related cyanomethyl radical and the isoelectronic ketenimine molecule have been found. In this study we are employing the use of proven quartic force elds and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for X 1A0 CH2CN?? in order to assist in laboratory studies and astronomical observations. Keywords: Astrochemistry, ISM: molecular anions, Quartic force elds, Rotational constants, Vibrational frequencies

  13. Principles of Vibrational Spectroscopic Methods and their Application to Bioanalysis

    DEFF Research Database (Denmark)

    Moore, David S.; Jepsen, Peter Uhd; Volka, Karel


    or nanostructures. Finally, terahertz spectroscopy has given many new possibilities for studies of low-frequency interactions between electromagnetic radiation and biomaterials. In contrast to spectroscopic techniques at shorter wavelengths, THz spectroscopy directly probes long-range dynamics in biomolecules (such...

  14. Conformational analysis and vibrational spectroscopic studies on dapsone (United States)

    Ildiz, Gulce Ogruc; Akyuz, Sevim


    In this study, the theoretical conformation analysis of free dapsone has been performed by single point energy calculations at both semi-empirical PM3 and DFT/B3LYP-3-21G theory levels and three stable conformers were determined. Both the IR and Raman spectra of the molecule in solid phase have been recorded. The IR intensities and harmonic vibrational wavenumbers of each conformer were calculated by DFT method at B3LYP/6-31++G(d,p) theory level. For the fundamental characterization, the total energy distribution (TED) calculations of the vibrational modes were done using parallel quantum mechanic solution program (SQM) and the fundamental modes were assigned. The theoretical results are in agreement with the experimental ones.

  15. Vibrational spectroscopic and structural investigations on fullerene: A DFT approach

    Energy Technology Data Exchange (ETDEWEB)

    Christy, P. Anto; Premkumar, S.; Asath, R. Mohamed; Mathavan, T.; Benial, A. Milton Franklin, E-mail: [Department of Physics, N.M.S.S.V.N. College, Madurai-625 019, Tamil Nadu (India)


    The molecular structure of fullerene (C{sub 60}) molecule was optimized by the DFT/B3LYP method with 6-31G and 6-31G(d,p) basis sets using Gaussian 09 program. The vibrational frequencies were calculated for the optimized molecular structure of the molecule. The calculated vibrational frequencies confirm that the molecular structure of the molecule was located at the minimum energy potential energy surface. The calculated vibrational frequencies were assigned on the basis of functional group analysis and also confirmed using the GaussView 05 software. The frontier molecular orbitals analysis was carried out. The FMOs related molecular properties were predicted. The higher ionization potential, higher electron affinity, higher softness, lower band gap energy and lower hardness values were obtained, which confirm that the fullerene molecule has a higher molecular reactivity. The Mulliken atomic charge distribution of the molecule was also calculated. Hence, these results play an important role due to its potential applications as drug delivery devices.

  16. Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: II. Spectroscopic Map. (United States)

    Daly, Clyde A; Berquist, Eric J; Brinzer, Thomas; Garrett-Roe, Sean; Lambrecht, Daniel S; Corcelli, Steven A


    The primary challenge for connecting molecular dynamics (MD) simulations to linear and two-dimensional infrared measurements is the calculation of the vibrational frequency for the chromophore of interest. Computing the vibrational frequency at each time step of the simulation with a quantum mechanical method like density functional theory (DFT) is generally prohibitively expensive. One approach to circumnavigate this problem is the use of spectroscopic maps. Spectroscopic maps are empirical relationships that correlate the frequency of interest to properties of the surrounding solvent that are readily accessible in the MD simulation. Here, we develop a spectroscopic map for the asymmetric stretch of CO2 in the 1-butyl-3-methylimidazolium hexafluorophosphate ([C4C1im][PF6]) ionic liquid (IL). DFT is used to compute the vibrational frequency of 500 statistically independent CO2-[C4C1im][PF6] clusters extracted from an MD simulation. When the map was tested on 500 different CO2-[C4C1im][PF6] clusters, the correlation coefficient between the benchmark frequencies and the predicted frequencies was R = 0.94, and the root-mean-square error was 2.7 cm-1. The calculated distribution of frequencies also agrees well with experiment. The spectroscopic map required information about the CO2 angle, the electrostatics of the surrounding solvent, and the Lennard-Jones interaction between the CO2 and the IL. The contribution of each term in the map was investigated using symmetry-adapted perturbation theory calculations.

  17. Spectroscopic Tools for Quantitative Studies of DNA Structure and Dynamics

    DEFF Research Database (Denmark)

    Preus, Søren

    The main objective of this thesis is to develop quantitative fluorescence-based, spectroscopic tools for probing the 3D structure and dynamics of DNA and RNA. The thesis is founded on six peer-reviewed papers covering mainly the development, characterization and use of fluorescent nucleobase...

  18. Spectroscopic investigation of the vibrational quasi-continuum arising from internal rotation of a methyl group

    Energy Technology Data Exchange (ETDEWEB)

    Hougen, J.T. [NIST, Gaithersburg, MD (United States)


    The goal of this project is to use spectroscopic techniques to investigate in detail phenomena involving the vibrational quasi-continuum in a simple physical system. Acetaldehyde was chosen for the study because: (i) methyl groups have been suggested to be important promotors of intramolecular vibrational relaxation, (ii) the internal rotation of a methyl group is an easily describle large-amplitude motion, which should retain its simple character even at high levels of excitation, and (iii) the aldehyde carbonyl group offers the possibility of both vibrational and electronic probing. The present investigation of the ground electronic state has three parts: (1) understanding the {open_quotes}isolated{close_quotes} internal-rotation motion below, at, and above the top of the torsional barrier, (2) understanding in detail traditional (bond stretching and bending) vibrational fundamental and overtone states, and (3) understanding interactions involving states with multiquantum excitations of at least one of these two kinds of motion.

  19. Deduction of structural information of interfacial proteins by combined vibrational spectroscopic methods. (United States)

    Wang, Jie; Paszti, Zoltan; Clarke, Matthew L; Chen, Xiaoyun; Chen, Zhan


    We demonstrate both theoretically and experimentally that the combination of vibrational spectroscopic techniques on samples can be used to deduce more detailed structural information of interfacial proteins and peptides. Such an approach can be used to elucidate structures of proteins or peptides at interfaces, such as at the solid/liquid interface or in cell membranes. We also discuss that the controlled perturbations may provide more measured parameters for structural studies on such proteins and peptides. In this paper, we will demonstrate that optical spectroscopic techniques such as polarized Fourier transform infrared spectroscopy (FTIR), sum frequency generation (SFG) vibrational spectroscopy, and higher order nonlinear vibrational spectroscopies can be used to deduce different and complementary structural information of molecules at interfaces (e.g., orientation information of certain functional groups and secondary structures of interfacial proteins). Also, we believe that controlled perturbations on samples, such as variation of sample temperature, application of electrical fields, and alternation of substrate roughness, can provide more detailed information regarding the interfacial structures of proteins and peptides. The development of nonlinear vibrational spectroscopies, such as SFG and four-wave mixing vibrational spectroscopy, to examine interfacial protein and peptide structures, and introduction of external perturbations on samples should be able to substantially advance our knowledge in understanding structures and thus functions of proteins and peptides at interfaces.

  20. Vibrational spectroscopic study of nickel (II) formate, Ni(HCO 2) 2, and its aqueous solution (United States)

    Edwards, H. G. M.; Knowles, A.


    A vibrational spectroscopic study of nickel (II) formate and its aqueous solution has been made. The vibrations characteristic of a formato—nickel complex have been assigned and it is concluded that the species Ni(HCO 2) +(HCO 2) - exists in the solid state, with monodentate ligand-to-metal bonding. The Raman spectrum of an aqueous solution of nickel (II) formate indicates that complete dissociation of the formato—nickel (II) species occurs to formate ions and nickel (II) hexa-aquo ions. Comparisons are made with other nickel (II) carboxylates.

  1. Temperature-dependent vibrational spectroscopic study and DFT calculations of the sorbic acid (United States)

    Saraiva, G. D.; Nogueira, C. E. S.; Freire, P. T. C.; de Sousa, F. F.; da Silva, J. H.; Teixeira, A. M. R.; Mendes Filho, J.


    This work reports a temperature-dependent vibrational spectroscopic study of the sorbic acid (C6H8O2), as well as the mode assignment at ambient conditions, based on the density functional theory. Temperature-dependent vibrational properties have been performed in polycrystalline sorbic acid through both Raman and infrared spectroscopy in the 20-300 K and 80-300 K temperature ranges, respectively. These studies present the occurrence of some modifications in the Raman spectra that could be interpreted as a low temperature phase transition undergone by sorbic acid from the monoclinic phase to an unknown phase with conformational change of the molecules in the unit cell.

  2. Sub-THz spectroscopic characterization of vibrational modes in artificially designed DNA monocrystal (United States)

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


    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.

  3. Spectroscopic Tools for Quantitative Studies of DNA Structure and Dynamics

    DEFF Research Database (Denmark)

    Preus, Søren

    The main objective of this thesis is to develop quantitative fluorescence-based, spectroscopic tools for probing the 3D structure and dynamics of DNA and RNA. The thesis is founded on six peer-reviewed papers covering mainly the development, characterization and use of fluorescent nucleobase anal...... analogues. In addition, four software packages is presented for the simulation and quantitative analysis of time-resolved and steady-state UV-Vis absorption and fluorescence experiments.......The main objective of this thesis is to develop quantitative fluorescence-based, spectroscopic tools for probing the 3D structure and dynamics of DNA and RNA. The thesis is founded on six peer-reviewed papers covering mainly the development, characterization and use of fluorescent nucleobase...

  4. Laboratory spectroscopic study and astronomical detection of vibrationally excited n-propyl cyanide (United States)

    Müller, Holger S. P.; Walters, Adam; Wehres, Nadine; Belloche, Arnaud; Wilkins, Olivia H.; Liu, Delong; Vicente, Rémi; Garrod, Robin T.; Menten, Karl M.; Lewen, Frank; Schlemmer, Stephan


    Context. We performed a spectral line survey called Exploring Molecular Complexity with ALMA (EMoCA) toward Sagittarius B2(N) between 84.1 and 114.4 GHz with the Atacama Large Millimeter/submillimeter Array (ALMA) in its Cycles 0 and 1. We determined line intensities of n-propyl cyanide in the ground vibrational states of its gauche and anti conformers toward the hot molecular core Sagittarius B2(N2) which suggest that we should also be able to detect transitions pertaining to excited vibrational states. Aims: We wanted to determine spectroscopic parameters of low-lying vibrational states of both conformers of n-propyl cyanide to search for them in our ALMA data. Methods: We recorded laboratory rotational spectra of n-propyl cyanide in two spectral windows between 36 and 127 GHz. We searched for emission lines produced by these states in the ALMA spectrum of Sagittarius B2(N2). We modeled their emission and the emission of the ground vibrational states assuming local thermodynamic equilibrium (LTE). Results: We have made extensive assignments of a- and b-type transitions of the four lowest vibrational states of the gauche conformer which reach J and Ka quantum numbers of 65 and 20, respectively. We assigned mostly a-type transitions for the anti conformer with J and Ka quantum numbers up to 48 and 24, respectively. Rotational and Fermi perturbations between two anti states allowed us to determine their energy difference. The resulting spectroscopic parameters enabled us to identify transitions of all four vibrational states of each conformer in our ALMA data. The emission features of all states, including the ground vibrational state, are well-reproduced with the same LTE modeling parameters, which gives us confidence in the reliability of the identifications, even for the states with only one clearly detected line. Conclusions: Emission features pertaining to the highest excited vibrational states of n-propyl cyanide reported in this work have been identified just

  5. Spectroscopic Analysis: A Key Tool for Understanding the Universe (United States)

    Hillier, D.


    Spectroscopic analysis is a key tool for understanding the nature of stars and supernovae. To facilitate advances in spectroscopic analysis we will significantly enhance and extend the capabilities of our time-dependent radiative transfer code, CMFGEN. As part of these improvements we will expand one of the associated codes to handle complex photospheric velocity fields, and we will investigate and test new methods to better treat multi-component winds. CMFGEN has been extensively used to study luminous blue variables, O stars, Wolf-Rayet stars, [W-R] central stars of planetary nebulae, and most types of supernovae. All these objects have been extensively observed by HST. CMFGEN, with documentation and sample models, is available at hillier.O stars, and their descendants, play a crucial role in galaxy evolution. They are a dominant source of ionizing radiation, and through their winds and supernovae explosions they deposit momentum and energy into the interstellar medium. They are also responsible for many of the key elements (e.g., O, Mg, Si) necessary for life. Despite advances we still lack a firm understanding of massive star evolution: What is the role of rotation in massive star evolution and how does it change with metallicity? How does rotation affect surface abundances? What is the origin of turbulence in massive stars? How does the supernova subtype correlate with a star's initial mass? What is the relative importance of single stars compared with binary systems for producing Wolf-Rayet stars and supernovae? We can address many of these questions (or at least provide important constraints) by performing accurate spectroscopic analyses.

  6. Thermal stability and hydration behavior of ritonavir sulfate: A vibrational spectroscopic approach

    Directory of Open Access Journals (Sweden)

    Kaweri Gambhir


    Full Text Available Ritonavir sulfate is a protease inhibitor widely used in the treatment of acquired immunodeficiency syndrome. In order to elucidate the inherent stability and sensitivity characteristics of ritonavir sulfate, it was investigated under forced thermal and hydration stress conditions as recommended by the International Conference on Harmonization guidelines. In addition, competency of vibrational (infrared and Raman spectroscopy was assessed to identify structural changes of the drug symbolizing its stress degradation. High performance liquid chromatography was used as a confirmatory technique for both thermal and hydration stress study, while thermogravimetric analysis/differential thermal analysis and atomic force microscopy substantiated the implementation of vibrational spectroscopy in this framework. The results exhibited high thermal stability of the drug as significant variations were observed in the diffuse reflectance infrared Fourier transform spectra only after the drug exposure to thermal radiations at 100 °C. Hydration behavior of ritonavir sulfate was evaluated using Raman spectroscopy and the value of critical relative humidity was found to be >67%. An important aspect of this study was to utilize vibrational spectroscopic technique to address stability issues of pharmacological molecules, not only for their processing in pharmaceutical industry, but also for predicting their shelf lives and suitable storage conditions.

  7. Spectroscopic Study and Astronomical Detection of Vibrationally Excited n-PROPYL Cyanide (United States)

    Müller, Holger S. P.; Wehres, Nadine; Wilkins, Olivia H.; Lewen, Frank; Schlemmer, Stephan; Walters, Adam; Vicente, Rémi; Liu, Delong; Garrod, Robin T.; Belloche, Arnaud; Menten, Karl M.


    We have obtained ALMA data of Sagittarius (Sgr for short) B2(N) between 84.0 and 114.4 GHz in its Early Science Cycles 0 and 1. We have focused our analyses on the northern, secondary hot molecular core Sgr B2(N2) because of the smaller line widths. The survey led to the first detection of a branched alkyl compound, iso-propyl cyanide, i-C_3H_7CN, in space besides the ˜2.5 times more abundant straight chain isomer n-propyl cyanide, a molecule which we had detected in our IRAM 30 m survey. We suspected to be able to detect n-propyl cyanide in vibrationally excited states in our ALMA data. We have recorded laboratory rotational spectra of this molecule in three large frequency regions and identified several excited vibrational states. The analyses of these spectra have focused on the 36 to 70 GHz and 89 to 127 GHz regions and on the four lowest excited vibrational states of both the lower lying gauche- and the slightly higher lying anti-conformer for which rotational constants had been published. We will present results of our laboratory spectroscopic investigations and will report on the detection of these states toward Sgr B2(N2). A. Belloche et al., Science 345 (2014) 1584. A. Belloche et al., A&A 499 (2009) 215. E. Hirota, J. Chem. Phys. 37 (1962) 2918.

  8. A Multiscale Vibrational Spectroscopic Approach for Identification and Biochemical Characterization of Pollen. (United States)

    Bağcıoğlu, Murat; Zimmermann, Boris; Kohler, Achim


    Analysis of pollen grains reveals valuable information on biology, ecology, forensics, climate change, insect migration, food sources and aeroallergens. Vibrational (infrared and Raman) spectroscopies offer chemical characterization of pollen via identifiable spectral features without any sample pretreatment. We have compared the level of chemical information that can be obtained by different multiscale vibrational spectroscopic techniques. Pollen from 15 different species of Pinales (conifers) were measured by seven infrared and Raman methodologies. In order to obtain infrared spectra, both reflectance and transmission measurements were performed on ground and intact pollen grains (bulk measurements), in addition, infrared spectra were obtained by microspectroscopy of multigrain and single pollen grain measurements. For Raman microspectroscopy measurements, spectra were obtained from the same pollen grains by focusing two different substructures of pollen grain. The spectral data from the seven methodologies were integrated into one data model by the Consensus Principal Component Analysis, in order to obtain the relations between the molecular signatures traced by different techniques. The vibrational spectroscopy enabled biochemical characterization of pollen and detection of phylogenetic variation. The spectral differences were clearly connected to specific chemical constituents, such as lipids, carbohydrates, carotenoids and sporopollenins. The extensive differences between pollen of Cedrus and the rest of Pinaceae family were unambiguously connected with molecular composition of sporopollenins in pollen grain wall, while pollen of Picea has apparently higher concentration of carotenoids than the rest of the family. It is shown that vibrational methodologies have great potential for systematic collection of data on ecosystems and that the obtained phylogenetic variation can be well explained by the biochemical composition of pollen. Out of the seven tested

  9. A vacuum microgripping tool with integrated vibration releasing capability (United States)

    Rong, Weibin; Fan, Zenghua; Wang, Lefeng; Xie, Hui; Sun, Lining


    Pick-and-place of micro-objects is a basic task in various micromanipulation demands. Reliable releasing of micro-objects is usually disturbed due to strong scale effects. This paper focuses on a vacuum micro-gripper with vibration releasing functionality, which was designed and assembled for reliable micromanipulation tasks. Accordingly, a vibration releasing strategy of implementing a piezoelectric actuator on the vacuum microgripping tool is presented to address the releasing problem. The releasing mechanism was illustrated using a dynamic micro contact model. This model was developed via theoretical analysis, simulations and pull-off force measurement using atomic force microscopy. Micromanipulation experiments were conducted to verify the performance of the vacuum micro-gripper. The results show that, with the assistance of the vibration releasing, the vacuum microgripping tool can achieve reliable release of micro-objects. A releasing location accuracy of 4.5±0.5 μm and a successful releasing rate of around 100% (which is based on 110 trials) were achieved for manipulating polystyrene microspheres with radius of 35-100 μm.

  10. Advanced Vibration Analysis Tool Developed for Robust Engine Rotor Designs (United States)

    Min, James B.


    The primary objective of this research program is to develop vibration analysis tools, design tools, and design strategies to significantly improve the safety and robustness of turbine engine rotors. Bladed disks in turbine engines always feature small, random blade-to-blade differences, or mistuning. Mistuning can lead to a dramatic increase in blade forced-response amplitudes and stresses. Ultimately, this results in high-cycle fatigue, which is a major safety and cost concern. In this research program, the necessary steps will be taken to transform a state-of-the-art vibration analysis tool, the Turbo- Reduce forced-response prediction code, into an effective design tool by enhancing and extending the underlying modeling and analysis methods. Furthermore, novel techniques will be developed to assess the safety of a given design. In particular, a procedure will be established for using natural-frequency curve veerings to identify ranges of operating conditions (rotational speeds and engine orders) in which there is a great risk that the rotor blades will suffer high stresses. This work also will aid statistical studies of the forced response by reducing the necessary number of simulations. Finally, new strategies for improving the design of rotors will be pursued.

  11. Joint refinement of FRET measurements using spectroscopic and computational tools. (United States)

    Kyrychenko, Alexander; Rodnin, Mykola V; Ghatak, Chiranjib; Ladokhin, Alexey S


    The variability of the orientation factor is a long-standing challenge in converting FRET efficiency measurements into donor-acceptor distances. We propose the use of molecular dynamics (MD) simulations to characterize orientation distributions and thus improve the accuracy of distance measurements. Here, we test this approach by comparing experimental and simulated FRET efficiencies for a model donor-acceptor pair of enhanced cyan and enhanced yellow FPs connected by a flexible linker. Several spectroscopic techniques were used to characterize FRET in solution. In addition, a series of atomistic MD simulations of a total length of 1.5 μs were carried out to calculate the distances and the orientation factor in the FRET-pair. The resulting MD-based and experimentally measured FRET efficiency histograms coincided with each other, allowing for direct comparison of distance distributions. Despite the fact that the calculated average orientation factor was close to 2/3, the application of the average κ(2) to the entire histogram of FRET efficiencies resulted in a substantial artificial broadening of the calculated distribution of apparent donor-acceptor distances. By combining single pair-FRET measurements with computational tools, we demonstrate that accounting for the donor and acceptor orientation heterogeneity is critical for accurate representation of the donor-acceptor distance distribution from FRET measurements. Copyright © 2017 Elsevier Inc. All rights reserved.

  12. The Effect of Tool Dimension, Tool Overhang and Cutting Parameters Towards Tool Vibration and Surface Roughness on Turning Process

    Directory of Open Access Journals (Sweden)

    Zuingli Santo Bandaso


    Full Text Available Turning process is the removal of metal from the outer diameter of a rotating cylindrical workpiece. Turning is used to reduce the diameter of the workpiece, usually to a specified dimension, and to produce a smooth finish on the metal. This research investigates the effect of feed rate, spindle speed, tool overhang and tool dimensions toward vibration amplitude and surface roughness on turning process. This study uses both statistical and graphical analysis of the data collected. The experimentation was carried out on conventional lathe machine with straight turning operation. Material used as workpiece was St.60 carbon steel which was turned with HSS tool bit with the dimension of 3/8 Inches and ½ Inches. Cutting parameters varied by spindle speed, feed rate, and tool overhang, while the depth of cut is maintained at a depth of 0.5 mm. The vibration data of cutting tool obtained from a transducer (vibrometer mounted at a distance of 10 mm from the tip of the cutting tool during the cutting process takes place, whereas the surface roughness data obtained from measurements of surface roughness apparatus after turning process. The results showed that, The effect of feed rate, spindle speed, tool overhang, and tool dimension simultaneously towards vibration amplitude and surface roughness has a grater effects on the use of 3/8 inches cutting tool than ½ inches cutting tool. With the use of the same tool dimensions obtained that, The most influential parameters on the vibration amplitude is tool overhang while the most influential parameter on surface roughness value is feed rate.

  13. Study on the tool wear of 3-D elliptical vibration cutting


    J. Lin; X. Jing; M. Lu; Y. Gu; J. Han


    As always, the rapid wear of tools was one of the key factors limiting the precise turning of difficult-to-machine materials with diamond tool. 3-D elliptical vibration cutting has inherited many advantages of elliptical vibration cutting, such as the intermittent cutting property and friction reverse property. However, studies on the tool wear of three-dimensional elliptical vibration cutting has not been reported yet. The formation principle of 3-D cutting elliptical traje...

  14. Vibration-rotation spectroscopic database on acetylene, X ˜ 1 Σg + (12C2H2) (United States)

    Amyay, B.; Fayt, A.; Herman, M.; Vander Auwera, J.


    A complete set of calculated vibration-rotation energies of 12C2H2 ( X ˜ 1 Σg + ) is provided for all vibrational states up to 13 000 cm-1 and some at higher energies, with rotational (J) and vibrational angular momentum (l) quantum numbers such that 0 ≤ J ≤ 100 and 0 ≤ |l| ≤ 20, respectively. The calculation is performed using a global effective Hamiltonian and related spectroscopic constants from the literature [B. Amyay et al., J. Mol. Spectrosc. 267, 80 (2011)], based on the polyad model. The numerical values of all related polyad matrix elements are also provided. The model and equations for the Hamiltonian matrix elements are gathered. The experimental acetylene database used for determining the parameters is listed.

  15. [Measurement and analysis of hand-transmitted vibration of vibration tools in workplace for automobile casting and assembly]. (United States)

    Xie, X S; Qi, C; Du, X Y; Shi, W W; Zhang, M


    To investigate the features of hand-transmitted vibration of common vibration tools in the workplace for automobile casting and assembly. From September to October, 2014, measurement and spectral analysis were performed for 16 typical hand tools(including percussion drill, pneumatic wrench, grinding machine, internal grinder, and arc welding machine) in 6 workplaces for automobile casting and assembly according to ISO 5349-1-2001 Mechanical vibration-Measurement and evaluation of human exposure to hand-transmitted vibration-part 1: General requirements and ISO 5349-2-2001 Mechanical vibration-Measurement and evaluation of human exposure to hand-transmitted vibration-Part 2: Practical guidance for measurement in the workplace. The vibration acceleration waveforms of shearing machine, arc welding machine, and pneumatic wrench were mainly impact wave and random wave, while those of internal grinder, angle grinder, percussion drill, and grinding machine were mainly long-and short-period waves. The daily exposure duration to vibration of electric wrench, pneumatic wrench, shearing machine, percussion drill, and internal grinder was about 150 minutes, while that of plasma cutting machine, angle grinder, grinding machine, bench grinder, and arc welding machine was about 400 minutes. The range of vibration total value(ahv) was as follows: pneumatic wrench 0.30~11.04 m/s(2), grinding wheel 1.61~8.97 m/s(2), internal grinder 1.46~8.70 m/s(2), percussion drill 11.10~14.50 m/s(2), and arc welding machine 0.21~2.18 m/s(2). The workers engaged in cleaning had the longest daily exposure duration to vibration, and the effective value of 8-hour energy-equivalent frequency-weighted acceleration for them[A(8)] was 8.03 m/s(2), while this value for workers engaged in assembly was 4.78 m/s(2). The frequency spectrogram with an 1/3-time frequency interval showed that grinding machine, angle grinder, and percussion drill had a high vibration acceleration, and the vibration limit curve

  16. Rovibrational spectroscopic constants and fundamental vibrational frequencies for isotopologues of cyclic and bent singlet HC{sub 2}N isomers

    Energy Technology Data Exchange (ETDEWEB)

    Inostroza, Natalia; Fortenberry, Ryan C.; Lee, Timothy J. [NASA Ames Research Center, Moffett Field, CA 94035-1000 (United States); Huang, Xinchuan, E-mail: [SETI Institute, 189 Bernardo Avenue, Suite 100, Mountain View, CA 94043 (United States)


    Through established, highly accurate ab initio quartic force fields, a complete set of fundamental vibrational frequencies, rotational constants, and rovibrational coupling and centrifugal distortion constants have been determined for both the cyclic 1 {sup 1} A' and bent 2 {sup 1} A' DCCN, H{sup 13}CCN, HC{sup 13}CN, and HCC{sup 15}N isotopologues of HCCN. Spectroscopic constants are computed for all isotopologues using second-order vibrational perturbation theory (VPT2), and the fundamental vibrational frequencies are computed with VPT2 and vibrational configuration interaction (VCI) theory. Agreement between VPT2 and VCI results is quite good, with the fundamental vibrational frequencies of the bent isomer isotopologues in accord to within a 0.1-3.2 cm{sup –1} range. Similar accuracies are present for the cyclic isomer isotopologues. The data generated here serve as a reference for astronomical observations of these closed-shell, highly dipolar molecules using new, high-resolution telescopes and as reference for laboratory studies where isotopic labeling may lead to elucidation of the formation mechanism for the known interstellar molecule: X {sup 3} A' HCCN.

  17. Analysis on machine tool systems using spindle vibration monitoring for automatic tool changer

    Directory of Open Access Journals (Sweden)

    Shang-Liang Chen


    Full Text Available Recently, the intelligent systems of technology have become one of the major items in the development of machine tools. One crucial technology is the machinery status monitoring function, which is required for abnormal warnings and the improvement of cutting efficiency. During processing, the mobility act of the spindle unit determines the most frequent and important part such as automatic tool changer. The vibration detection system includes the development of hardware and software, such as vibration meter, signal acquisition card, data processing platform, and machine control program. Meanwhile, based on the difference between the mechanical configuration and the desired characteristics, it is difficult for a vibration detection system to directly choose the commercially available kits. For this reason, it was also selected as an item for self-development research, along with the exploration of a significant parametric study that is sufficient to represent the machine characteristics and states. However, we also launched the development of functional parts of the system simultaneously. Finally, we entered the conditions and the parameters generated from both the states and the characteristics into the developed system to verify its feasibility.

  18. Minimization of Surface Roughness and Tool Vibration in CNC Milling Operation

    Directory of Open Access Journals (Sweden)

    Sukhdev S. Bhogal


    Full Text Available Tool vibration and surface roughness are two important parameters which affect the quality of the component and tool life which indirectly affect the component cost. In this paper, the effect of cutting parameters on tool vibration, and surface roughness has been investigated during end milling of EN-31 tool steel. Response surface methodology (RSM has been used to develop mathematical model for predicting surface finish, tool vibration and tool wear with different combinations of cutting parameters. The experimental results show that feed rate is the most dominating parameter affecting surface finish, whereas cutting speed is the major factor effecting tool vibration. The results of mathematical model are in agreement with experimental investigations done to validate the mathematical model.

  19. Spectroscopic Tools Applied to Element Z = 115 Decay Chains

    Directory of Open Access Journals (Sweden)

    Forsberg U.


    Full Text Available Nuclides that are considered to be isotopes of element Z = 115 were produced in the reaction 48Ca + 243Am at the GSI Helmholtzzentrum für Schwerionenforschung Darmstadt. The detector setup TASISpec was used. It was mounted behind the gas-filled separator TASCA. Thirty correlated α-decay chains were found, and the energies of the particles were determined with high precision. Two important spectroscopic aspects of the offline data analysis are discussed in detail: the handling of digitized preamplified signals from the silicon strip detectors, and the energy reconstruction of particles escaping to upstream detectors relying on pixel-by-pixel dead-layer thicknesses.

  20. Study on the tool wear of 3-D elliptical vibration cutting

    Directory of Open Access Journals (Sweden)

    J. Lin


    Full Text Available As always, the rapid wear of tools was one of the key factors limiting the precise turning of difficult-to-machine materials with diamond tool. 3-D elliptical vibration cutting has inherited many advantages of elliptical vibration cutting, such as the intermittent cutting property and friction reverse property. However, studies on the tool wear of three-dimensional elliptical vibration cutting has not been reported yet. The formation principle of 3-D cutting elliptical trajectory was analysed and a prediction model of tool wear was established in the present work. Besides, a self-developed three-dimensional elliptical vibration device was employed to conduct turning experiment. Compared with the proposed model, the experimental results showed a great agreement with the proposed prediction model. This work may provide a reference for the further optimization of the 3-D elliptical vibration cutting parameters.

  1. High-Pressure Catalytic Reactions of C6 Hydrocarbons on PlatinumSingle-Crystals and nanoparticles: A Sum Frequency Generation VibrationalSpectroscopic and Kinetic Study

    Energy Technology Data Exchange (ETDEWEB)

    Bratlie, Kaitlin [Univ. of California, Berkeley, CA (United States)


    Catalytic reactions of cyclohexene, benzene, n-hexane, 2-methylpentane, 3-methylpentane, and 1-hexene on platinum catalysts were monitored in situ via sum frequency generation (SFG) vibrational spectroscopy and gas chromatography (GC). SFG is a surface specific vibrational spectroscopic tool capable of monitoring submonolayer coverages under reaction conditions without gas-phase interference. SFG was used to identify the surface intermediates present during catalytic processes on Pt(111) and Pt(100) single-crystals and on cubic and cuboctahedra Pt nanoparticles in the Torr pressure regime and at high temperatures (300K-450K). At low pressures (<10-6 Torr), cyclohexene hydrogenated and dehydrogenates to form cyclohexyl (C6H11) and π-allyl C6H9, respectively, on Pt(100). Increasing pressures to 1.5 Torr form cyclohexyl, π-allyl C6H9, and 1,4-cyclohexadiene, illustrating the necessity to investigate catalytic reactions at high-pressures. Simultaneously, GC was used to acquire turnover rates that were correlated to reactive intermediates observed spectroscopically. Benzene hydrogenation on Pt(111) and Pt(100) illustrated structure sensitivity via both vibrational spectroscopy and kinetics. Both cyclohexane and cyclohexene were produced on Pt(111), while only cyclohexane was formed on Pt(100). Additionally, π-allyl c-C6H9 was found only on Pt(100), indicating that cyclohexene rapidly dehydrogenates on the (100) surface. The structure insensitive production of cyclohexane was found to exhibit a compensation effect and was analyzed using the selective energy transfer (SET) model. The SET model suggests that the Pt-H system donates energy to the E2u mode of free benzene, which leads to catalysis. Linear C6 (n-hexane, 2-methylpentane, 3-methylpentane, and 1-hexene) hydrocarbons were also investigated in the presence and absence of excess hydrogen on Pt

  2. Study of molecular structure, anharmonic vibrational dynamic and electronic properties of sulindac using spectroscopic techniques integrated with quantum chemical calculations (United States)

    Faizan, Mohd; Alam, Mohammad Jane; Ahmad, Shabbir


    In the present investigation, spectroscopic techniques (FTIR, FT-Raman and UV-Vis) and quantum chemical calculations are employed for exploring vibrational and electronic spectra of sulindac compound. The calculations are performed on most stable conformer of the sulindac molecule using density functional theory (DFT). Anharmonic corrections are made to frequencies using vibrational second-order perturbation theory (VPT2). The effect of intermolecular interactions on the vibrational dynamics has been analyzed using dimeric structure of sulindac molecule. Hirshfeld surface analysis and 2D fingerprint plots are utilized to investigate the nature of interaction present in the crystal system. To account for electronic spectra in different solvents, an integral equation formalism of polarizable continuum model (IEFPCM) at TD-DFT/B3LYP/6-31G(d,p) level of theory has been employed. An excellent agreement between the theoretical and experimental data over the entire spectral region is observed. In addition, natural bond orbital (NBO) analysis, frontier molecular orbitals, nonlinear optical properties (NLO) and molecular electrostatic potential (MEP) analysis are also reported.

  3. Instantaneous Purified Orbit: A New Tool for Analysis of Nonstationary Vibration of Rotor System

    Directory of Open Access Journals (Sweden)

    Shi Dongfeng


    Full Text Available In some circumstances, vibration signals of large rotating machinery possess time-varying characteristics to some extent. Traditional diagnosis methods, such as FFT spectrum and orbit diagram, are confronted with a huge challenge to deal with this problem. This work aims at studying the four intrinsic drawbacks of conventional vibration signal processing method and instantaneous purified orbit (IPO on the basis of improved Fourier spectrum (IFS to analyze nonstationary vibration. On account of integration, the benefits of short period Fourier transform (SPFT and regular holospectrum, this method can intuitively reflect vibration characteristics of’a rotor system by means of parameter analysis for corresponding frequency ellipses. Practical examples, such as transient vibration in run-up stages and bistable condition of rotor show that IPO is a powerful tool for diagnosis and analysis of the vibration behavior of rotor systems.

  4. Prediction and Control of Cutting Tool Vibration in Cnc Lathe with Anova and Ann

    Directory of Open Access Journals (Sweden)

    S. S. Abuthakeer


    Full Text Available Machining is a complex process in which many variables can deleterious the desired results. Among them, cutting tool vibration is the most critical phenomenon which influences dimensional precision of the components machined, functional behavior of the machine tools and life of the cutting tool. In a machining operation, the cutting tool vibrations are mainly influenced by cutting parameters like cutting speed, depth of cut and tool feed rate. In this work, the cutting tool vibrations are controlled using a damping pad made of Neoprene. Experiments were conducted in a CNC lathe where the tool holder is supported with and without damping pad. The cutting tool vibration signals were collected through a data acquisition system supported by LabVIEW software. To increase the buoyancy and reliability of the experiments, a full factorial experimental design was used. Experimental data collected were tested with analysis of variance (ANOVA to understand the influences of the cutting parameters. Empirical models have been developed using analysis of variance (ANOVA. Experimental studies and data analysis have been performed to validate the proposed damping system. Multilayer perceptron neural network model has been constructed with feed forward back-propagation algorithm using the acquired data. On the completion of the experimental test ANN is used to validate the results obtained and also to predict the behavior of the system under any cutting condition within the operating range. The onsite tests show that the proposed system reduces the vibration of cutting tool to a greater extend.

  5. Optimization of Surface Finish in Turning Operation by Considering the Machine Tool Vibration using Taguchi Method

    Directory of Open Access Journals (Sweden)

    Muhammad Munawar


    Full Text Available Optimization of surface roughness has been one of the primary objectives in most of the machining operations. Poor control on the desired surface roughness generates non conforming parts and results into increase in cost and loss of productivity due to rework or scrap. Surface roughness value is a result of several process variables among which machine tool condition is one of the significant variables. In this study, experimentation was carried out to investigate the effect of machine tool condition on surface roughness. Variable used to represent machine tool\\'s condition was vibration amplitude. Input parameters used, besides vibration amplitude, were feed rate and insert nose radius. Cutting speed and depth of cut were kept constant. Based on Taguchi orthogonal array, a series of experimentation was designed and performed on AISI 1040 carbon steel bar at default and induced machine tool\\'s vibration amplitudes. ANOVA (Analysis of Variance, revealed that vibration amplitude and feed rate had moderate effect on the surface roughness and insert nose radius had the highest significant effect on the surface roughness. It was also found that a machine tool with low vibration amplitude produced better surface roughness. Insert with larger nose radius produced better surface roughness at low feed rate.

  6. A spectroscopic tool for the detection of biocarbonates . (United States)

    D'Elia, M.; Blanco, A.; Orofino, V.; Fonti, S.; Mastandrea, A.; Guido, A.; Russo, F.

    In previous laboratory work we have investigated the infrared spectral modifications induced by thermal processing on different terrestrial carbonates, in form of fresh shells and fossils of different ages, whose biotic origin is easily recognizable. The goal was to find a method able to distinguish between biotic and abiotic origin of the samples. In the present work we apply our analysis to problematic carbonate samples, in which there are no clear evidences of controlled or induced biomineralization. This analysis indicates a very likely biotic origin of the aragonite samples under study, in agreement with the conclusion previously reported by some of us who followed a completely different approach based on a complex set of sedimentary, petrographic, geochemical and biochemical analyses. We show that our method is actually reliable for discriminating between biotic and abiotic carbonates, and therefore it is a powerful tool for the search for life on Mars in the next generation of space missions to the planet.

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  8. Testing of Tools for Measurement Vibration in Car

    Directory of Open Access Journals (Sweden)

    Martin JURÁNEK


    Full Text Available This work is specialized on testing of several sensors for measurement vibration, that be applicable for measurement on vehicles also behind running. These sensors are connected to PC and universal mobile measuring system cRIO (National Instruments with analog I/O module for measurement vibration, that is described in diploma work: [JURÁNEK 2008]. This system has upped mechanical and heat imunity, small proportions and is therefore acceptable also measurement behind ride vehicles. It compose from two head parts. First is measuring part, composite from instruments cRIO. First part is controlled and monitored by PDA there is connected of wireless (second part hereof system. To system cRIO is possible connect sensors by four BNC connector or after small software change is possible add sensor to other analog modul cRIO. Here will be test several different types of accelerometers (USB sensor company Phidgets, MEMS sensor company Freescale, piezoresistiv and Delta Tron accelerometers company Brüel&Kjær. These sensors is attach to stiff board, board is attach to vibrator and excite by proper signal. Testing will realized with reference to using for measurement in cars. Results will be compared with professional signal analyser LabShop pulse from company Brüel&Kjær.

  9. Conformational analysis, inter-molecular interactions, electronic properties and vibrational spectroscopic studies on cis-4-hydroxy-d-proline

    Directory of Open Access Journals (Sweden)

    Ambrish Kumar Srivastava


    Full Text Available The present study deals with a non-native amino acid, cis-4-hydroxy-d-proline (CHDP using density functional theory at B3LYP/6-31+G(d,p level. The potential energy surface scan reveals the global minimum structure of CHDP along with two potential conformers. Highest occupied molecular orbital, lowest unoccupied molecular orbital, and molecular electrostatic potential surfaces are used to explain the chemical reactivity of title molecule. The atomic charge analysis has been carried out using Mulliken and natural population schemes. The equilibrium geometry of CHDP dimer has been obtained and inter-molecular interactions are explored using QTAIM and Natural bonding orbital analyses. Vibrational spectroscopic analysis has been performed on CHDP monomer and dimer at the same level of theory. Assignments to all vibrational modes up to 400 cm−1 have been offered along with their potential energy distribution to the maximum possible accuracy. The calculated frequencies are scaled by an equation, rather than by a constant factor and then compared with experimental FT-IR frequencies obtained by KBr disc and Nujol mull techniques. A number of electronic and thermodynamic parameters have also been evaluated for CHDP monomer and dimer.

  10. Computational and experimental analysis of machine tool vibrations in micro-milling

    Directory of Open Access Journals (Sweden)

    Sagris Dimitrios


    Full Text Available In machining processes, it is necessary to study the vibration phenomena which take place in cutting zone between the cutting tool and the workpiece in order to ascertain the factors that affect them. The subject of this paper is to identify the influence of the cutting parameters and the dynamic characteristics of the machine tool spindle and the cutting tool on the vibrations by means of FEM analysis. A FEM modal analysis of the machine tool spindle in combination with cutting force measurements are used to build up a transient FEM model in time domain in order to study the vibrations induced by the cutting process. The results of the transient FEM model will serve for further analysis to find out the optimum cutting parameters in micro-milling.


    Directory of Open Access Journals (Sweden)

    Ioan Călin ROȘCA


    Full Text Available The paper presents the results of an experimental research performed on a CNC machine tool type ISEL-GFV considering the vibration level developed during the manufacturing of different pieces of particleboard at six processing regimes. There were recorded signals on both time and frequency domains on the three main directions. Based on recorded data there are presented the main conclusions referring to the level of vibrations and the frequencies associated to the highest levels.

  12. An Approach to the Classification of Cutting Vibration on Machine Tools

    Directory of Open Access Journals (Sweden)

    Jeng-Fung Chen


    Full Text Available Predictions of cutting vibrations are necessary for improving the operational efficiency, product quality, and safety in the machining process, since the vibration is the main factor for resulting in machine faults. “Cutting vibration” may be caused by setting incorrect parameters before machining is commenced and may affect the precision of the machined work piece. This raises the need to have an effective model that can be used to predict cutting vibrations. In this study, an artificial neural network (ANN model to forecast and classify the cutting vibration of the intelligent machine tool is presented. The factors that may cause cutting vibrations is firstly identified and a dataset for the research purpose is constructed. Then, the applicability of the model is illustrated. Based on the results in the comparative analysis, the artificial neural network approach performed better than the others. Because the vibration can be forecasted and classified, the product quality can be managed. This work may help new workers to avoid operating machine tools incorrectly, and hence can decrease manufacturing costs. It is expected that this study can enhance the performance of machine tools in metalworking sectors.

  13. On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data. (United States)

    Tassaing, T; Garrain, P A; Bégué, D; Baraille, I


    The present study is aimed at a detailed analysis of supercritical water structure based on the combination of experimental vibrational spectra as well as molecular modeling calculations of isolated water clusters. We propose an equilibrium cluster composition model where supercritical water is considered as an ideal mixture of small water clusters (n=1-3) at the chemical equilibrium and the vibrational spectra are expected to result from the superposition of the spectra of the individual clusters, Thus, it was possible to extract from the decomposition of the midinfrared spectra the evolution of the partition of clusters in supercritical water as a function of density. The cluster composition predicted by this model was found to be quantitatively consistent with the near infrared and Raman spectra of supercritical water analyzed using the same procedure. We emphasize that such methodology could be applied to determine the portion of cluster in water in a wider thermodynamic range as well as in more complex aqueous supercritical solutions.

  14. CD-ROM Spectroscope: A Simple and Inexpensive Tool for Classroom Demonstrations on Chemical Spectroscopy (United States)

    Wakabayashi, Fumitaka; Hamada, Kiyohito; Sone, Kozo


    Construction of a handy spectroscope using a compact disk (CD) or a CD-ROM and its application to the observation of emission and absorption spectra are described. Using this simple cardboard-made spectroscope, one can readily observe line emission spectra of fluorescent lamps, gas discharge tubes, etc. The spectroscope is also used to observe the absorption spectra of colored solutions; the absorption bands are observed as distinct black bands on the rainbow-colored continuous spectrum of an incandescent lamp. The results for the aqueous solution of potassium permanganate, the methanol and ethanol solutions of cobalt chloride, and Fe(III)-thiocyanate complex are described. These results clearly show the general rule that a colored solution absorbs the complementary color of the color of the solution. Thus, the CD-ROM spectroscope is a useful tool in primary and secondary schools to teach what color is and what spectra are. Furthermore, it can be used effectively in introductory courses in colleges and universities to teach that spectra are really beautiful natural phenomena which can be observed simply.

  15. Vibrational spectroscopic study of nickel(II) hypophosphite, Ni(H 2PO 2) 2 (United States)

    Bickley, R. I.; Edwards, H. G. M.; Gustar, R. E.; Tait, J. K. F.


    The vibrational spectrum of nickel(II) hypophosphite is reported for the first time. A comparison between the solid-state Raman spectrum and that of a 0.6 M aqueous solution of nickel(II) hypophosphite with sodium hypophosphite indicates the presence of a bidentate monohypophosphito complex, Ni(H 2PO 2) +, and hypophosphite ions H 2PO -2 in the solid state, with dissociation into hexa-aquo nickel(II) ions and hypophosphite ions in aqueous solution. This is compared with the behaviour of nickel(II) carboxylates in the solid state and in aqueous solution.

  16. Rapid prototyping tool for tuning of vibration absorbers; Rapid-Prototyping-Tool zur Abstimmung von Schwingungstilgern

    Energy Technology Data Exchange (ETDEWEB)

    Marienfeld, P.M.; Karkosch, H.J. [ContiTech Vibration Control GmbH, Hannover (Germany); Bohn, C. [Technische Univ. Clausthal (Germany); Svaricek, F. [Univ. der Bundeswehr Muenchen (Germany); Knake-Langhorst, S. [Deutsches Zentrum fuer Luft- und Raumfahrt, Braunschweig (Germany)


    In the automotive industry passive vibration absorbers are a well established method to reduce structural vibrations in automotive vehicles. Designing a vibration absorber consists of selecting its mechanical properties. Usually extensive tests are necessary with different absorbers in the vehicle and subjective as well as objective evaluation of the results. This requires hardware modifications between different tests. In this paper, an approach is proposed that can assist in the development of vibration absorbers. It is based on tuning an active vibration control system such that it reproduces the behavior of a specified vibration absorber. This behavior can then be changed electronically without modifying the hardware. Two different control approaches are compared. In the first approach, the apparent physical properties of a vibration absorber are directly modified through acceleration, velocity or displacement feedback. In the second approach, a desired dynamic mass transfer function for the vibration absorber is prescribed and an H2-norm optimal model matching problem is solved. Experimental results obtained with this approach are presented. (orig.)

  17. Comparative evaluation of spectroscopic models using different multivariate statistical tools in a multicancer scenario (United States)

    Ghanate, A. D.; Kothiwale, S.; Singh, S. P.; Bertrand, Dominique; Krishna, C. Murali


    Cancer is now recognized as one of the major causes of morbidity and mortality. Histopathological diagnosis, the gold standard, is shown to be subjective, time consuming, prone to interobserver disagreement, and often fails to predict prognosis. Optical spectroscopic methods are being contemplated as adjuncts or alternatives to conventional cancer diagnostics. The most important aspect of these approaches is their objectivity, and multivariate statistical tools play a major role in realizing it. However, rigorous evaluation of the robustness of spectral models is a prerequisite. The utility of Raman spectroscopy in the diagnosis of cancers has been well established. Until now, the specificity and applicability of spectral models have been evaluated for specific cancer types. In this study, we have evaluated the utility of spectroscopic models representing normal and malignant tissues of the breast, cervix, colon, larynx, and oral cavity in a broader perspective, using different multivariate tests. The limit test, which was used in our earlier study, gave high sensitivity but suffered from poor specificity. The performance of other methods such as factorial discriminant analysis and partial least square discriminant analysis are at par with more complex nonlinear methods such as decision trees, but they provide very little information about the classification model. This comparative study thus demonstrates not just the efficacy of Raman spectroscopic models but also the applicability and limitations of different multivariate tools for discrimination under complex conditions such as the multicancer scenario.

  18. Vibrational spectroscopic studies and molecular docking of 10,10-Dimethylanthrone (United States)

    Sheena Mary, Y.; Yamuna, T. S.; Yohannan Panicker, C.; Yathirajan, H. S.; Siddegowda, M. S.; Al-Saadi, Abdulaziz A.; Van Alsenoy, Christian; War, Javeed Ahmad


    FT-IR and FT-Raman spectra of 10,10-Dimethylanthrone were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained experimentally. In its most stable form, the title compound maintains C2v symmetry as determined by XRD results, where both methyl groups are staggered with respect to the corresponding C23sbnd C24 and C23sbnd C28 bonds. The geometrical parameters (B3LYP/6-311++G(d,p)(5D,7F)) of the title compound are in agreement with the XRD results. The calculated HOMO and LUMO energies allow the calculations of atomic and molecular properties and they also showed that charge transfer occurs in the molecule. A detailed molecular picture of the title compound and its interactions were obtained from NBO analysis. As seen from the MEP map, negative potential regions are localized over the carbonyl group and are possible sites for electrophilic attack. The title compound, 10,10-Dimethylanthrone forms a stable complex with human topoisomerase-II as is evident from the ligand-receptor interactions and show appreciable antineoplastic activity.

  19. Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach (United States)

    Asath, R. Mohamed; Premkumar, S.; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin


    The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the л to л* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.

  20. Vibrational spectroscopic, molecular docking and quantum chemical studies on 6-aminonicotinamide (United States)

    Mohamed Asath, R.; Premkumar, S.; Mathavan, T.; Milton Franklin Benial, A.


    The most stable molecular structure of 6-aminonicotinamide (ANA) molecule was predicted by conformational analysis and vibrational spectral analysis was carried out by experimental and theoretical methods. The calculated and experimentally observed vibrational frequencies were assigned and compared. The π→π* electronic transition of the molecule was predicted by theoretically calculated ultraviolet-visible spectra in gas and liquid phase and further validated experimentally using ethanol as a solvent. Frontier molecular orbitals analysis was carried out to probe the reactive nature of the ANA molecule and further the site selectivity to specific chemical reactions were effectively analyzed by Fukui function calculation. The molecular electrostatic potential surface was simulated to confirm the reactive sites of the molecule. The natural bond orbital analysis was also performed to understand the intra molecular interactions, which confirms the bioactivity of the ANA molecule. Neuroprotective nature of the ANA molecule was analyzed by molecular docking analysis and the ANA molecule was identified as a good inhibitor against Alzheimer's disease.

  1. Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

    Energy Technology Data Exchange (ETDEWEB)

    Asath, R. Mohamed; Premkumar, S.; Mathavan, T.; Benial, A. Milton Franklin, E-mail: [Department of Physics, N.M.S.S.V.N College, Madurai-625019, Tamilnadu (India); Rekha, T. N. [PG & Research Department of Physics, Lady Doak College, Madurai 625002, Tamilnadu (India); Jawahar, A. [Department of Chemistry, N.M.S.S.V.N College, Madurai-625019, Tamilnadu (India)


    The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the π to π* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.

  2. Vibrational spectroscopic analysis of aluminum phthalocyanine chloride. experimental and DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Soliman, I.M., E-mail: [Physics Department, Faculty of Science, Ain Shams University, Abbasia, Cairo (Egypt); El-Nahass, M.M. [Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo (Egypt); Eid, Kh.M. [Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo (Egypt); Physics department, Bukairiayh for Sciences & Arts, Quassim University, Quassim (Saudi Arabia); Ammar, H.Y. [Physics Department, Faculty of Arts and science, Najran University, Najran (Saudi Arabia)


    In this work, we report a combined experimental and theoretical study of aluminum phthalocyanine chloride (AlPcCl). The FT-IR and Raman spectra of AlPcCl were recorded and analyzed. The density functional theory (DFT) computations have been performed at B3LYP/6-31g and B3LYP/6-311g to derive equilibrium geometry, vibrational wavenumbers, intensity and NLO properties. All the observed vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our DFT calculations as a primary source of attribution and also by comparison with the previous results for similar compounds. The natural bond orbital (NBO) calculations were performed to study the atomic charge distribution of the investigated compound. The calculated results showed that dipole moment of the investigated compound was 4.68 Debye and HOMO-LUMO energy gap was 2.14 eV. The lowering of frontier orbital gap appears to be the cause of its enhanced charge transfer interaction.

  3. Vibrational and impedance spectroscopic study on PVP-NH{sub 4}SCN based polymer electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Ramya, C.S. [Solid State and Radiation Physics Laboratory, Department of Physics, Bharathiar University, Coimbatore-641 046 (India); Selvasekarapandian, S. [Solid State and Radiation Physics Laboratory, Department of Physics, Bharathiar University, Coimbatore-641 046 (India)]. E-mail:; Savitha, T. [Solid State and Radiation Physics Laboratory, Department of Physics, Bharathiar University, Coimbatore-641 046 (India); Hirankumar, G. [Solid State and Radiation Physics Laboratory, Department of Physics, Bharathiar University, Coimbatore-641 046 (India); Angelo, P.C. [Department of Metallurgical Engineering, P.S.G. College of Technology, Coimbatore-641 004 (India)


    Polymer electrolytes based on poly (N-vinyl pyrrolidone) (PVP) and ammonium thiocyanate (NH{sub 4}SCN) prepared by solution cast technique have been studied using X-ray diffraction (XRD), Raman and impedance spectroscopic techniques. The XRD and Raman spectra for the electrolytes indicate that the amorphous nature of PVP increases with the increase of the concentration of ammonium thiocyanate. The spectral changes in the Raman bands of the C=O and the C{identical_to}N stretching indicate the interaction between the salt and the polymer. The conductivity analysis shows that the 20 mol% ammonium thiocyanate doped polymer electrolyte exhibits high ionic conductivity and it has been found to be 1.7x10{sup -4} S cm{sup -1}, at room temperature. The ionic coordination in the polymeric electrolytes, as determined by Raman spectroscopy, has been discussed in relation to the conductance behavior.

  4. Vibrational and impedance spectroscopic study on PVP-NH 4SCN based polymer electrolytes (United States)

    Ramya, C. S.; Selvasekarapandian, S.; Savitha, T.; Hirankumar, G.; Angelo, P. C.


    Polymer electrolytes based on poly ( N-vinyl pyrrolidone) (PVP) and ammonium thiocyanate (NH 4SCN) prepared by solution cast technique have been studied using X-ray diffraction (XRD), Raman and impedance spectroscopic techniques. The XRD and Raman spectra for the electrolytes indicate that the amorphous nature of PVP increases with the increase of the concentration of ammonium thiocyanate. The spectral changes in the Raman bands of the C dbnd O and the C tbnd N stretching indicate the interaction between the salt and the polymer. The conductivity analysis shows that the 20 mol% ammonium thiocyanate doped polymer electrolyte exhibits high ionic conductivity and it has been found to be 1.7×10 -4 S cm -1, at room temperature. The ionic coordination in the polymeric electrolytes, as determined by Raman spectroscopy, has been discussed in relation to the conductance behavior.

  5. Correlation between vibration amplitude and tool wear in turning: Numerical and experimental analysis

    Directory of Open Access Journals (Sweden)

    Balla Srinivasa Prasad


    Full Text Available In this paper, a correlation between vibration amplitude and tool wear when in dry turning of AISI 4140 steel using uncoated carbide insert DNMA 432 is analyzed via experiments and finite element simulations. 3D Finite element simulations results are utilized to predict the evolution of cutting forces, vibration displacement amplitudes and tool wear in vibration induced turning. In the present paper, the primary concern is to find the relative vibration and tool wear with the variation of process parameters. These changes lead to accelerated tool wear and even breakage. The cutting forces in the feed direction are also predicted and compared with the experimental trends. A laser Doppler vibrometer is used to detect vibration amplitudes and the usage of Kistler 9272 dynamometer for recording the cutting forces during the cutting process is well demonstrated. A sincere effort is put to investigate the influence of spindle speed, feed rate, depth of cut on vibration amplitude and tool flank wear at different levels of workpiece hardness. Empirical models have been developed using second order polynomial equations for correlating the interaction and higher order influences of various process parameters. Analysis of variance (ANOVA is carried out to identify the significant factors that are affecting the vibration amplitude and tool flank wear. Response surface methodology (RSM is implemented to investigate the progression of flank wear and displacement amplitude based on experimental data. While measuring the displacement amplitude, R-square values for experimental and numerical methods are 98.6 and 97.8. Based on the R-square values of ANOVA it is found that the numerical values show good agreement with the experimental values and are helpful in estimating displacement amplitude. In the case of predicting the tool wear, R-square values were found to be 97.69 and 96.08, respectively for numerical and experimental measures while determining the tool

  6. Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde. (United States)

    Abbas, Ashgar; Gökce, Halil; Bahçeli, Semiha


    In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, (1)H and (13)C NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data. Copyright © 2015 Elsevier B.V. All rights reserved.

  7. Vibrational spectroscopic studies and computational study of ethyl methyl ketone thiosemicarbazone (United States)

    Anoop, M. R.; Binil, P. S.; Suma, S.; Sudarsanakumar, M. R.; Y, Sheena Mary.; Varghese, Hema Tresa; Panicker, C. Yohannan


    FT-IR and FT-Raman spectra of ethyl methyl ketone thiosemicarbazone were recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF/6-31G(d) and B3LYP/6-31G(d) basis sets and are assigned with the aid of MOLEKEL program. The first hyperpolarizability, infrared intensities and Raman activities are also reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive molecule for future applications in non-linear optics. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated values. The red shift of the NH stretching wavenumber in the infrared spectrum compared to the computed wavenumber indicates the weakening of the N-H bond resulting in proton transfer to the neighbouring sulfur atom.

  8. Investigation of the Processing Parameters Impact on the Flexural Tool Vibrations While Drilling

    Directory of Open Access Journals (Sweden)

    I. I. Ivanov


    Full Text Available The paper considers an approach to analyze a dynamic stability of the drilling process in terms of tool flexibility. The proposed technique takes into consideration a regenerative effect leading to time delay in the dynamic system. This regenerative delay is the main source of arising dynamically unstable machining conditions. The paper describes a principle of emerging self-vibrations while cutting. It mentions the undesirable nature of transverse bending selfvibrations of tool, which cause a decreasing quality of the processed hole surface.The suggested approach consists in building a diagram of the drilling process stability for a tool model allowing only its flexural vibrations. The feature of the study is to describe tool dynamics using a finite element model based on the quadratic approximation of displacements for tool dynamics modeling. The assumption of an axial symmetry of drill geometry was discarded. The reduced model of tool was built taking into account two eigenvectors corresponding to tool bending. This model contains 2 degrees of freedom (DOF, which are, essentially, rotations of a drill tip. The technology of rigid multi-point constraints was used to connect those DOFs with solid finite element nodes. The system of delayed differential equations describing the reduced tool model dynamics was derived to estimate a dynamic stability of the drilling process. The Floquet theory is applied to build a stability diagram as a maximum multiplicator value versus a drill rotation rate. The presented diagram allows us to draw a conclusion that in the wide range of rotation frequencies transverse bending self- vibrations can be excited. The results obtained and the calculation technique may be used to choose the operation modes free from undesirable flexural self-vibrations of tool.The reported study was supported by RFBR within the framework of the research project ” mol_a”№ 14-08-31603 “Development of methods and algorithms for

  9. Rapid, accurate, and comparative differentiation of clinically and industrially relevant microorganisms via multiple vibrational spectroscopic fingerprinting. (United States)

    Muhamadali, Howbeer; Subaihi, Abdu; Mohammadtaheri, Mahsa; Xu, Yun; Ellis, David I; Ramanathan, Rajesh; Bansal, Vipul; Goodacre, Royston


    most suitable for the analysis of mixed cultures in future studies. Furthermore, our results suggest that while each of these spectroscopic approaches may favour different organisms (sample types), when combined, they would provide complementary and more in-depth knowledge (structural and/or metabolic state) of biological systems. To the best of our knowledge, this is the first time that such a comparative and combined spectroscopic study (using FT-IR, Raman and SERS) has been carried out on microbial samples.

  10. The effect of synthesis temperature on the formation of hydrotalcites in Bayer liquor: a vibrational spectroscopic analysis. (United States)

    Palmer, Sara J; Frost, Ray L


    The seawater neutralization process is currently used in the alumina industry to reduce the pH and dissolved metal concentrations in bauxite refinery residues through the precipitation of Mg, Al, and Ca hydroxide and carbonate minerals. This neutralization method is very similar to the co-precipitation method used to synthesize hydrotalcite (Mg6Al2(OH)16CO3.4H2O). This study looks at the effect of temperature on the type of precipitates that form from the seawater neutralization process of Bayer liquor. The Bayer precipitates have been characterized by a variety of techniques, including X-ray diffraction (XRD), Raman spectroscopy, and infrared spectroscopy. The mineralogical composition of Bayer precipitates largely includes hydrotalcite, hydromagnesite, and calcium carbonate species. Analysis with XRD determined that Bayer hydrotalcites that are synthesized at 55 degrees C have a larger interlayer distance, indicating that more anions are removed from Bayer liquor. Vibrational spectroscopic techniques have identified an increase in hydrogen bond strength for precipitates formed at 55 degrees C, suggesting the formation of a more stable Bayer hydrotalcite. Raman spectroscopy identified the intercalation of sulfate and carbonate anions into Bayer hydrotalcites using these synthesis conditions.

  11. Effects of cyclosporine A on biomembranes. Vibrational spectroscopic, calorimetric and hemolysis studies. (United States)

    O'Leary, T J; Ross, P D; Lieber, M R; Levin, I W


    Cyclosporine A (CSA)-dipalmitoylphosphatidylcholine (DPPC) interactions were investigated using scanning calorimetry, infrared spectroscopy, and Raman spectroscopy. CSA reduced both the temperature and the maximum heat capacity of the lipid bilayer gel-to-liquid crystalline phase transition; the relationship between the shift in transition temperature and CSA concentration indicates that the peptide does not partition ideally between DPPC gel and liquid crystalline phases. This nonideality can be accounted for by excluded volume interactions between peptide molecules. CSA exhibited a similar but much more pronounced effect on the pretransition; at concentrations of 1 mol % CSA the amplitude of the pretransition was less than 20% of its value in the pure lipid. Raman spectroscopy confirmed that the effects of CSA on the phase transitions are not accompanied by major structural alterations in either the lipid headgroup or acyl chain regions at temperatures away from the phase changes. Both infrared and Raman spectroscopic results demonstrated that CSA in the lipid bilayer exists largely in a beta-turn conformation, as expected from single crystal x-ray data; the lipid phase transition does not induce structural alterations in CSA. Although the polypeptide significantly affects DPPC model membrane bilayers, CSA neither inhibited hypotonic hemolysis nor caused erythrocyte hemolysis, in contrast to many chemical agents that are believed to act through membrane-mediated pathways. Thus, agents, such as CSA, that perturb phospholipid phase transitions do not necessarily cause functional changes in cell membranes.

  12. Vibrational spectroscopic and dielectric properties investigations of phase transitions in KMgPO4 compound (United States)

    Miladi, L.; Oueslati, A.; Guidara, K.


    The potassium orthophosphate KMgPO4 with a β-tridymite structure was synthesized via solid-state reaction. X-ray diffraction study confirms the formation of a single phase material which crystallizes at room temperature in monoclinic system. This compound has been investigated by vibrational spectroscopy in the temperature range573-723 K. Thermal analysis shows that this composition undergoes two phase transitions at T1=633Kand T2=693 K.The evolution of Raman line ν and half -width Δν versus temperature introduces huge changes which are associated with the phase transitions originating from the reorientation of the PO4 tetrahedron. Besides, an analysis of the dielectric constants ε‧ and ε″versus temperature at several frequencies shows a distribution of relaxation times. This relaxation is probably due to the change in dynamical state of the K+ cation. The ac conductivity behavior can be understood in terms of the motions of K+ cations along the tunnels which are formed by six-membered rings of MgO4 and PO4 tetrahedron linked by common vertices. The activation energies values obtained from the thermal evolution of the conductivity are: Ea1=0.52 eV (T693 K).

  13. Development of Dual-Axis MEMS Accelerometers for Machine Tools Vibration Monitoring

    Directory of Open Access Journals (Sweden)

    Chih-Yung Huang


    Full Text Available With the development of intelligent machine tools, monitoring the vibration by the accelerometer is an important issue. Accelerometers used for measuring vibration signals during milling processes require the characteristics of high sensitivity, high resolution, and high bandwidth. A commonly used accelerometer is the lead zirconate titanate (PZT type; however, integrating it into intelligent modules is excessively expensive and difficult. Therefore, the micro electro mechanical systems (MEMS accelerometer is an alternative with the advantages of lower price and superior integration. In the present study, we integrated two MEMS accelerometer chips into a low-pass filter and housing to develop a low-cost dual-axis accelerometer with a bandwidth of 5 kHz and a full scale range of ±50 g for measuring machine tool vibration. In addition, a platform for measuring the linearity, cross-axis sensitivity and frequency response of the MEMS accelerometer by using the back-to-back calibration method was also developed. Finally, cutting experiments with steady and chatter cutting were performed to verify the results of comparing the MEMS accelerometer with the PZT accelerometer in the time and frequency domains. The results demonstrated that the dual-axis MEMS accelerometer is suitable for monitoring the vibration of machine tools at low cost.

  14. FT-Raman, FT-IR, UV spectroscopic, NBO and DFT quantum chemical study on the molecular structure, vibrational and electronic transitions of clopidogrel hydrogen sulfate form 1: A comparison to form 2 (United States)

    Srivastava, Anubha; Mishra, Rashmi; Tandon, Poonam; Bansal, A. K.


    Clopidogrel hydrogen sulfate (+)-(S)-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate sulfate (1:1), is a selective adenosine diphosphate (ADP) receptor antagonist often used in the treatment of coronary artery, peripheral vascular and cerebrovascular diseases. In the present communication, a comparative study of two polymorphic forms (forms 1 and 2) of clopidogrel hydrogen sulfate (CLP) has been reported. There is difference in conformation and intermolecular hydrogen bonding pattern of two forms. These differences are nicely reflected in the vibrational spectra. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands of CLP form 1 are interpreted with the aid of structure optimizations and normal mode analysis based on ab initio HF and DFT method employing 6-311++G(d,p) basis. Polymorphism in CLP have been studied using various characterization tools like FT-Raman, FT-IR spectroscopy and DSC in combination with the quantum chemical calculations. UV-vis spectroscopic studies along with HOMO-LUMO analysis of both polymorphs were performed. The solvent effect calculated by TD-DFT/IEF-PCM/6-31G model results complements with the experimental findings. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  15. Synthesis and vibrational spectroscopic characterisation of nickel (II) propionate tetrahydrate, Ni(CH 3CH 2COO) 2·4H 2O, and its aqueous solution (United States)

    Bickley, R. I.; Edwards, H. G. M.; Gustar, R.; Rose, S. J.


    A two-stage synthesis for nickel(II) propionate is described. A comprehensive Raman and infrared spectroscopic study of propionic acid, nickel propionate, sodium propionate and barium propionate has been made and the vibrational spectra have been assigned. From comparisons of the Raman and infrared spectra of sodium propionate and nickel propionate, it is concluded that nickel (II) propionate dissociates into the propionate ion CH 3CH 2CO 2-, hexa-aquo nickel(II) ions Ni(H 2O) 2+6, and the monopropionato-nickel(II) species (CH 3CH 2COO)Ni +, in aqueous solution.

  16. The molecular structure of the borate mineral inderite Mg(H4B3O7)(OH) · 5H2O--a vibrational spectroscopic study. (United States)

    Frost, Ray L; López, Andrés; Xi, Yunfei; Lima, Rosa Malena Fernandes; Scholz, Ricardo; Granja, Amanda


    We have undertaken a study of the mineral inderite Mg(H4B3O7)(OH) · 5H2O a hydrated hydroxy borate mineral of magnesium using scanning electron microscopy, thermogravimetry and vibrational spectroscopic techniques. The structure consists of [Formula: see text] soroborate groups and Mg(OH)2(H2O)4 octahedra interconnected into discrete molecules by the sharing of two OH groups. Thermogravimetry shows a mass loss of 47.2% at 137.5 °C, proving the mineral is thermally unstable. Raman bands at 954, 1047 and 1116 cm(-1) are assigned to the trigonal symmetric stretching mode. The two bands at 880 and 916 cm(-1) are attributed to the symmetric stretching mode of the tetrahedral boron. Both the Raman and infrared spectra of inderite show complexity. Raman bands are observed at 3052, 3233, 3330, 3392 attributed to water stretching vibrations and 3459 cm(-1) with sharper bands at 3459, 3530 and 3562 cm(-1) assigned to OH stretching vibrations. Vibrational spectroscopy is used to assess the molecular structure of inderite. Copyright © 2013 Elsevier B.V. All rights reserved.


    Directory of Open Access Journals (Sweden)

    Yu. V. Parkhomenko


    Full Text Available The article discribes the following types of adjusting rotary equipment such as: balancing in own bearings, on-center alignment and shaft alignment, elimination of soft foot. The vibration alignment is based on the results of vibration diagnostics at production run of OJSC «BSW – Management Company of Holding «BMC». 

  18. Prevention strategy for vibration hazards by portable power tools, national forest model of comprehensive prevention system in Japan. (United States)

    Yamada, S; Sakakibara, H


    In the 1950s, the introduction of portable power tools into the production process of many industries began on a large scale around the world and resulted in many cases of occupational vibration syndrome after the 1960s. There was an urgent world wide need to undertake preventive steps, medical assessment and therapy. At the end of 1964, our investigation began in Japanese national forests, and then in mines and stone quarries. The Japanese Association of Industrial Hygiene established a "Committee for Local Vibration Hazards" (1965), and many researchers in the medical and technological fields joined this Committee. After 10 years, a comprehensive system for the prevention of vibration syndrome was established in the national forestry. It consists of 1) improvements in vibrating tools, 2) hygienic regulation of operation time with an alternative working system, 3) health care system involving early medical checks, early therapy and age limitations in operation of vibrating tools, 4) protection against cold in the workplace and while commuting, and 5) education and training for health and safety. The prevention strategy for vibration syndrome in our national forests is to establish a comprehensive prevention system in cooperation among researchers in the medical and technological fields, workers and administration. The Ministry of Labor presented that strategy as good model of prevention for other industries (1976). New designs for this model were developed and adapted according to the special conditions of each industry. Thus comprehensive system for prevention of vibration syndrome developed successfully from the late 1970s to 1980s in Japan.

  19. On-line manipulator tool condition monitoring based on vibration analysis (United States)

    Gierlak, Piotr; Burghardt, Andrzej; Szybicki, Dariusz; Szuster, Marcin; Muszyńska, Magdalena


    This article presents a method of processing and analyzing the measurement signals used in the problem of diagnosing the state of a manipulator's tool. The analysis of the signals was performed within the domain of time and frequency. The signals utilized in the analysis were the mechanical vibrations and the rotation speed of the tool. The database for analysis was obtained in a research environment and it includes the instances of the functioning of the system with tool in good technical state as well as instances with a damaged tool. With the intent at reducing the data, the registered signals are represented with the use of selected features. The preliminary selection of the significant features of the signals is made with the use of the sequential feature selection procedure. The reduced set of features is used for the creation of a tool condition classifier, which has a form of an artificial neural network. The obtained classifier operates on-line on robotized system and generates diagnostic information on the state of the tool.

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

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


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

  1. Vespucci: A Free, Cross-Platform Tool for Spectroscopic Data Analysis and Imaging

    Directory of Open Access Journals (Sweden)

    Daniel P. Foose


    Full Text Available Vespucci is a software application developed for imaging and analysis of hyperspectral datasets. Vespucci offers several advantages over other software packages, including a simple user interface with a small learning curve, no cost, and less restrictive licensing. Vespucci expands several analysis techniques including univariate imaging, principal components analysis, partial-least-squares regression, and vertex components analysis with endmember extraction, and k-means clustering. Additionally, Vespucci can perform a number of useful data-processing operations, including filtering, normalization, baseline correction, and background subtraction. Datasets that consist of spatial or temporal data with a corresponding digital signal, including spectroscopic images, mass spectrometric images, and X-ray diffraction data can be processed in this software. A few use cases for Raman and surface-enhanced Raman spectroscopies are provided. Vespucci is written in C++ and makes use of the MLPACK [3], Armadillo [9], Qt, and QCustomPlot libraries. Vespucci is a graphically-driven package that is designed with ease-of-use in mind and is equally capable to other available tools. Vespucci’s capabilities are extended by interfaces to Octave and R to allow existing research code to be run from a common environment. Additionally, Vespucci’s C++ classes can be used to construct more specialized programs when an application programming interface (API is desired. The source code and a Windows binary distribution can be accessed at

  2. Design, analysis and testing of a new piezoelectric tool actuator for elliptical vibration turning (United States)

    Lin, Jieqiong; Han, Jinguo; Lu, Mingming; Yu, Baojun; Gu, Yan


    A new piezoelectric tool actuator (PETA) for elliptical vibration turning has been developed based on a hybrid flexure hinge connection. Two double parallel four-bar linkage mechanisms and two right circular flexure hinges were chosen to guide the motion. The two input displacement directional stiffness were modeled according to the principle of virtual work modeling method and the kinematic analysis was conducted theoretically. Finite element analysis was used to carry out static and dynamic analyses. To evaluate the performance of the developed PETA, off-line experimental tests were carried out to investigate the step responses, motion strokes, resolutions, parasitic motions, and natural frequencies of the PETA along the two input directions. The relationship between input displacement and output displacement, as well as the tool tip’s elliptical trajectory in different phase shifts was analyzed. By using the developed PETA mechanism, micro-dimple patterns were generated as the preliminary application to demonstrate the feasibility and efficiency of PETA for elliptical vibration turning.


    Directory of Open Access Journals (Sweden)

    Cosmin-Mihai MIRIŢOIU


    Full Text Available In this paper we present the experimental testings used to study the vibration of the drill tool, during the drilling of the bronze products. We have used the experimental setup presented in Miriţoiu (2013[1]. In this paper the vibrations are analyzed during the drilling on the universal lathe machines. The main purpose of to find a correlation between the cutting speed and the frequency of the vibration by using the experimental results and the regression analysis

  4. Ab initio calculations of spectroscopic constants and vibrational state lifetimes of diatomic alkali-alkaline-earth cations. (United States)

    Fedorov, Dmitry A; Barnes, Dustin K; Varganov, Sergey A


    We investigate the lifetimes of vibrational states of diatomic alkali-alkaline-earth cations to determine their suitability for ultracold experiments where long decoherence time and controllability by an external electric field are desirable. The potential energy and permanent dipole moment curves for the ground electronic states of LiBe + , LiMg + , NaBe + , and NaMg + are obtained using the coupled cluster with singles doubles and triples and multireference configuration interaction methods in combination with large all-electron cc-pCVQZ and aug-cc-pCV5Z basis sets. The energies and wave functions of all vibrational states are obtained by solving the Schrödinger equation for nuclei with the B-spline basis set method. To predict the lifetimes of vibrational states, the transition dipole moments, as well as the Einstein coefficients describing spontaneous emission, and the stimulated absorption and emission induced by black body radiation are calculated. Surprisingly, in all studied ions, the lifetimes of the highest excited vibrational states are similar to the lifetimes of the ground vibrational states indicating that highly vibrationally excited ions could be useful for the ultracold experiments requiring long decoherence time.

  5. Ab initio calculations of spectroscopic constants and vibrational state lifetimes of diatomic alkali-alkaline-earth cations (United States)

    Fedorov, Dmitry A.; Barnes, Dustin K.; Varganov, Sergey A.


    We investigate the lifetimes of vibrational states of diatomic alkali-alkaline-earth cations to determine their suitability for ultracold experiments where long decoherence time and controllability by an external electric field are desirable. The potential energy and permanent dipole moment curves for the ground electronic states of LiBe+, LiMg+, NaBe+, and NaMg+ are obtained using the coupled cluster with singles doubles and triples and multireference configuration interaction methods in combination with large all-electron cc-pCVQZ and aug-cc-pCV5Z basis sets. The energies and wave functions of all vibrational states are obtained by solving the Schrödinger equation for nuclei with the B-spline basis set method. To predict the lifetimes of vibrational states, the transition dipole moments, as well as the Einstein coefficients describing spontaneous emission, and the stimulated absorption and emission induced by black body radiation are calculated. Surprisingly, in all studied ions, the lifetimes of the highest excited vibrational states are similar to the lifetimes of the ground vibrational states indicating that highly vibrationally excited ions could be useful for the ultracold experiments requiring long decoherence time.

  6. Adaptive vibration control using synchronous demodulation with machine tool controller motor commutation (United States)

    Hopkins, David James [Livermore, CA


    A control system and method for actively reducing vibration in a spindle housing caused by unbalance forces on a rotating spindle, by measuring the force-induced spindle-housing motion, determining control signals based on synchronous demodulation, and provide compensation for the measured displacement to cancel or otherwise reduce or attenuate the vibration. In particular, the synchronous demodulation technique is performed to recover a measured spindle housing displacement signal related only to the rotation of a machine tool spindle, and consequently rejects measured displacement not related to spindle motion or synchronous to a cycle of revolution. Furthermore, the controller actuates at least one voice-coil (VC) motor, to cancel the original force-induced motion, and adapts the magnitude of voice coil signal until this measured displacement signal is brought to a null. In order to adjust the signal to a null, it must have the correct phase relative to the spindle angle. The feedback phase signal is used to adjust a common (to both outputs) commutation offset register (offset relative to spindle encoder angle) to force the feedback phase signal output to a null. Once both of these feedback signals are null, the system is compensating properly for the spindle-induced motion.


    Directory of Open Access Journals (Sweden)

    Cosmin-Mihai MIRIŢOIU


    Full Text Available In this paper we present the experimental setup used to study the vibration of the drill tool, during the drilling of the bronze products. In this paper the vibrations are analyzed during the drilling on the universal lathe machines. This time, the tool is fixed in the movable boring head and will make a translation movement with constant feeding, and the workpiece spins around its axis of symmetry and it is fixed in the spindle head stock of the universal lathe machine

  8. A vibrating razor blade machining tool for material removal on low- density foams

    Energy Technology Data Exchange (ETDEWEB)

    Hillyer, D.F. Jr.


    The Lawrence Livermore National Laboratory (LLNL) has developed an accurate method of machining low-density foams into rectangular blank shapes by using a commercial oscillating razor blade machining tool concept marketed as a Vibratome. Since 1970, Vibratome has been used by medical laboratories to section fresh or fixed animal and plant tissues without freezing or embedding. By employing a vibrating razor blade principle, Vibratome sectioning avoids the alteration of morphology and the destruction of enzyme activities. The patented vibrating blade principle moves the sectioning razor blade in a reciprocating arcuate path as it penetrates the specimen. Sectioning takes place in a liquid bath using an ordinary injector-type razor blade. Although other commercial products may accomplish the same task, the Vibratome concept is currently being used at LLNL to obtain improved foam surface qualities from razor machining by combining state-of-the-art air bearing hardware with precise linear motion and an electrodynamic exciter that generates sinusoidal excitation. Razor cut foam surfaces of less than 25 {mu}m (0.001 in.) flatness are achieved over areas of 8.75 in.{sup 2} (2.5 {times} 3.5 in.). Razor machining of wide or narrow foam surfaces is generally characterized by a continuous curl chip for the full length of the material removed. This continuous chip facilitates flatness and prevents increased surface densities caused by material chip collection often left in the surface cells by conventional machine tools. This report covers the design evolution of razor machining of non-metallic soft materials. Hardware that maintains close dimensional tolerances and concurrently leaves the machined surface free of physical property changes is described. 20 figs.

  9. Vibrational spectroscopic characterisation of salmeterol xinafoate polymorphs and a preliminary investigation of their transformation using simultaneous in situ portable Raman spectroscopy and differential scanning calorimetry

    Energy Technology Data Exchange (ETDEWEB)

    Ali, Hassan Refat H. [Chemical and Forensic Sciences/University Analytical Centre, School of Life Sciences, University of Bradford, Richmond Road, Bradford BD7 1DP (United Kingdom); Edwards, Howell G.M. [Chemical and Forensic Sciences/University Analytical Centre, School of Life Sciences, University of Bradford, Richmond Road, Bradford BD7 1DP (United Kingdom)], E-mail:; Hargreaves, Michael D.; Munshi, Tasnim; Scowen, Ian J.; Telford, Richard J. [Chemical and Forensic Sciences/University Analytical Centre, School of Life Sciences, University of Bradford, Richmond Road, Bradford BD7 1DP (United Kingdom)


    Knowledge and control of the polymorphic phases of chemical compounds are important aspects of drug development in the pharmaceutical industry. Salmeterol xinafoate, a long acting {beta}-adrenergic receptor agonist, exists in two polymorphic Forms, I and II. Raman and near infrared spectra were obtained of these polymorphs at selected wavelengths in the range of 488-1064 nm; significant differences in the Raman and near-infrared spectra were apparent and key spectral marker bands have been identified for the vibrational spectroscopic characterisation of the individual polymorphs which were also characterised with X ray diffractometry. The solid-state transition of salmeterol xinafoate polymorphs was studied using simultaneous in situ portable Raman spectroscopy and differential scanning calorimetry isothermally between transitions. This method assisted in the unambiguous characterisation of the two polymorphic forms by providing a simultaneous probe of both the thermal and vibrational data. The study demonstrates the value of a rapid in situ analysis of a drug polymorph which can be of potential value for at-line in-process control.


    Directory of Open Access Journals (Sweden)

    E. O. Zaitsev


    Full Text Available The objective of this paper is development and experimental verification special software of spectral analysis. Spectral analysis use of controlled vibrations objects. Spectral analysis of vibration based on use maximum-entropy autoregressive method of spectral analysis by the Berg algorithm. For measured signals use preliminary analysis based on regression analysis. This analysis of the signal enables to eliminate uninformative parameters such as – the noise and the trend. For preliminary analysis developed special software tools. Non-contact measurement of mechanical vibrations parameters rotating diffusely-reflecting surfaces used in circumstances where the use of contact sensors difficult or impossible for a number of reasons, including lack of access to the object, the small size of the controlled area controlled portion has a high temperature or is affected by strong electromagnetic fields. For control use offered laser measuring system. This measuring system overcomes the shortcomings interference or Doppler optical measuring systems. Such as measure the large amplitude and inharmonious vibration. On the basis of the proposed methods developed special software tools for use measuring laser system. LabVIEW using for developed special software. Experimental research of the proposed method of vibration signals processing is checked in the analysis of the diagnostic information obtained by measuring the vibration system grinding diamond wheel cold solid tungsten-containing alloy TK8. A result of work special software tools was complex spectrum obtained «purified» from non-informative parameters. Spectrum of the signal corresponding to the vibration process observed object. 

  11. Vibrational spectroscopy--a powerful tool for the rapid identification of microbial cells at the single-cell level. (United States)

    Harz, M; Rösch, P; Popp, J


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

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

    NARCIS (Netherlands)

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


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

  13. Vibrational spectroscopic study of the contents of a chest excavated from the wreck of the HMS Pandora. (United States)

    Edwards, H G M; Farwell, D W; Lee, J S; Fredericks, P M


    The FT-IR and Raman spectroscopic analysis of a red powder found in a chest from an officer's cabin during the excavation of the wreck of the 18th Century frigate HMS Pandora have confirmed that the pigment is cinnabar, mercury(II) sulphide. Weaker signals in the Raman spectrum are assignable to a proteinaceous material, such as collagen, typical of a degraded vellum or parchment. Comparison of the Raman spectra with that of a pigmented seal from a 1786 Lieutenant's commission demonstrated that the beeswax component of the seal was not observable.

  14. Tool wear in terms of vibration effects in milling medium-density fibreboard with an industrial robot

    Energy Technology Data Exchange (ETDEWEB)

    Tratar, Janez; Pusavec, Franci; Kopac, Janez [University of Ljubljana, Askerceva (Slovenia)


    Machining with robots represents a promising, highly flexible and cost effective alternative to standard machining and hand labour applications when machining mid tolerance soft material end products. One of the most challenging issues is to know the vibration characteristics in milling with the robots which greatly affect tool life. In general the technological bases of tool life expectancy while milling with robot arms are not available or studied. That's why the purpose of this paper is to investigate the influence of attained vibrations analysis during the milling process and correlated tool wear. Primarily the study is focused on tool wear according to the distance between the milling position and the robot's base. Results show that increasing distance between the robot's base and the milling position significantly affects tool wear because of the attained vibrations in proportion to the increasing distance respectively. Tool wear has also proved to be greater in comparison to machining with CNC machine and applicable new information for woodworking industry.

  15. Vibrational, NMR and UV-visible spectroscopic investigation and NLO studies on benzaldehyde thiosemicarbazone using computational calculations (United States)

    Moorthy, N.; Prabakar, P. C. Jobe; Ramalingam, S.; Pandian, G. V.; Anbusrinivasan, P.


    In order to investigate the vibrational, electronic and NLO characteristics of the compound; benzaldehyde thiosemicarbazone (BTSC), the XRD, FT-IR, FT-Raman, NMR and UV-visible spectra were recorded and were analysed with the calculated spectra by using HF and B3LYP methods with 6-311++G(d,p) basis set. The XRD results revealed that the stabilized molecular systems were confined in orthorhombic unit cell system. The cause for the change of chemical and physical properties behind the compound has been discussed makes use of Mulliken charge levels and NBO in detail. The shift of molecular vibrational pattern by the fusing of ligand; thiosemicarbazone group with benzaldehyde has been keenly observed. The occurrence of in phase and out of phase molecular interaction over the frontier molecular orbitals was determined to evaluate the degeneracy of the electronic energy levels. The thermodynamical studies of the temperature region 100-1000 K to detect the thermal stabilization of the crystal phase of the compound were investigated. The NLO properties were evaluated by the determination of the polarizability and hyperpolarizability of the compound in crystal phase. The physical stabilization of the geometry of the compound has been explained by geometry deformation analysis.

  16. Vibrational, NMR and UV-Visible spectroscopic investigation, VCD and NLO studies on Benzophenone thiosemicarbazone using computational calculations (United States)

    Moorthy, N.; Jobe Prabakar, P. C.; Ramalingam, S.; Periandy, S.; Parasuraman, K.


    In order to explore the unbelievable NLO property of prepared Benzophenone thiosemicarbazone (BPTSC), the experimental and theoretical investigation has been made. The theoretical calculations were made using RHF and CAM-B3LYP methods at 6-311++G(d,p) basis set. The title compound contains Cdbnd S ligand which helps to improve the second harmonic generation (SHG) efficiency. The molecule has been examined in terms of the vibrational, electronic and optical properties. The entire molecular behavior was studied by their fundamental IR and Raman wavenumbers and was compared with the theoretical aspect. The molecular chirality has been studied by performing vibrational circular dichroism (circularly polarized infrared radiation). The Mulliken charge levels of the compound ensure the perturbation of atomic charges according to the ligand. The molecular interaction of frontier orbitals emphasizes the modification of chemical properties of the compound through the reaction path. The enormous amount of NLO activity was induced by the Benzophenone in thiosemicarbazone. The Gibbs free energy was evaluated at different temperature and from which the enhancement of chemical stability was stressed. The VCD spectrum was simulated and the optical dichroism of the compound has been analyzed.

  17. Method for Vibration Response Simulation and Sensor Placement Optimization of a Machine Tool Spindle System with a Bearing Defect

    Directory of Open Access Journals (Sweden)

    Hongrui Cao


    Full Text Available Bearing defects are one of the most important mechanical sources for vibration and noise generation in machine tool spindles. In this study, an integrated finite element (FE model is proposed to predict the vibration responses of a spindle bearing system with localized bearing defects and then the sensor placement for better detection of bearing faults is optimized. A nonlinear bearing model is developed based on Jones’ bearing theory, while the drawbar, shaft and housing are modeled as Timoshenko’s beam. The bearing model is then integrated into the FE model of drawbar/shaft/housing by assembling equations of motion. The Newmark time integration method is used to solve the vibration responses numerically. The FE model of the spindle-bearing system was verified by conducting dynamic tests. Then, the localized bearing defects were modeled and vibration responses generated by the outer ring defect were simulated as an illustration. The optimization scheme of the sensor placement was carried out on the test spindle. The results proved that, the optimal sensor placement depends on the vibration modes under different boundary conditions and the transfer path between the excitation and the response.

  18. Vibrational spectroscopic studies on fibrinogen adsorption at polystyrene/protein solution interfaces: hydrophobic side chain and secondary structure changes. (United States)

    Wang, Jie; Chen, Xiaoyun; Clarke, Matthew L; Chen, Zhan


    Structural changes of fibrinogen after adsorption to polystyrene (PS) were examined at the PS/protein solution interface in situ using sum frequency generation (SFG) vibrational spectroscopy and attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR). Different behaviors of hydrophobic side chains and secondary structures of adsorbed fibrinogen molecules have been observed. Our results indicate that upon adsorption, the hydrophobic PS surface induces fast structural changes of fibrinogen molecules by aligning some hydrophobic side chains in fibrinogen so that they face to the surface. Such structural changes of fibrinogen hydrophobic side chains are local changes and do not immediately induce significant changes of the protein secondary structures. Our research also shows that the interactions between adsorbed fibrinogen and the PS surface can induce significant changes of protein secondary structures or global conformations which occur on a much longer time scale.

  19. Vibrational Spectroscopic Studies and Computational Study of 1,2-Diphenyl-4-n-Butyl-3,5-Pyrazolidinedione

    Directory of Open Access Journals (Sweden)

    C. Yohannan Panicker


    Full Text Available FT-IR and FT-Raman spectra of 1,2-diphenyl-4-n-Butyl-3,5-pyrazolidinedione (Phenylbutazone were recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G(d and B3LYP/6-31G(d basis sets and compared with experimental data. The first hyperpolarizability, infrared intensities and Raman activities are also reported. The geometrical parameters of the title compound obtained from theoretical calculations are in agreement with that of reported similar derivatives. The first hyperpolarizability is comparable with reported values of similar derivatives and is an attractive molecule for future applications in non-linear optics. The variation in C-N bond lengths suggests an extended π-electron delocalization over the pyrazolidinedione moiety which is responsible for the nonlinearity of the molecule.

  20. The GEISA Spectroscopic Database as a Tool for Hyperspectral Earth' Tropospheric Remote Sensing Applications (United States)

    Jacquinet-Husson, Nicole; Crépeau, Laurent; Capelle, Virginie; Scott, Noëlle; Armante, Raymond; Chédin, Alain


    Remote sensing of the terrestrial atmosphere has advanced significantly in recent years, and this has placed greater demands on the compilations in terms of accuracy, additional species, and spectral coverage. The successful performances of the new generation of hyperspectral Earth' atmospheric sounders like AIRS (Atmospheric Infrared Sounder -, in the USA, and IASI (Infrared Atmospheric Sounding Interferometer - in Europe, which have a better vertical resolution and accuracy, compared to the previous satellite infrared vertical sounders, depend ultimately on the accuracy to which the spectroscopic parameters of the optically active gases are known, since they constitute an essential input to the forward radiative transfer models that are used to interpret their observations. In this context, the GEISA (1) (Gestion et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of Atmospheric Spectroscopic Information) computer-accessible database, initiated in 1976, is continuously developed and maintained at LMD (Laboratoire de Météorologie Dynamique, France). The updated 2009 edition of GEISA (GEISA-09)is a system comprising three independent sub-databases devoted respectively to: line transition parameters, infrared and ultraviolet/visible absorption cross-sections, microphysical and optical properties of atmospheric aerosols. In this edition, the contents of which will be summarized, 50 molecules are involved in the line transition parameters sub-database, including 111 isotopes, for a total of 3,807,997 entries, in the spectral range from 10-6 to 35,877.031 cm-1. Currently, GEISA is involved in activities related to the assessment of the capabilities of IASI through the GEISA/IASI database derived from GEISA (2). Since the Metop ( launch (October 19th 2006), GEISA/IASI is the reference spectroscopic database for the validation of the level-1 IASI data

  1. In situ vibrational spectroscopic investigation of C4 hydrocarbon selective oxidation over vanadium-phosphorus-oxide catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Xue, Zhi -Yang [Iowa State Univ., Ames, IA (United States)


    n-Butane selective oxidation over the VPO catalyst to maleic anhydride is the first and only commercialized process of light alkane selective oxidation. The mechanism of this reaction is still not well known despite over twenty years of extensive studies, which can partially be attributed to the extreme difficulties to characterize catalytic reactions real-time under typical reaction conditions. In situ spectroscopic characterization techniques such as Infrared spectroscopy and laser Raman spectroscopy were used in the current mechanistic investigations of n-butane oxidation over VPO catalysts. To identify the reaction intermediates, oxidation of n-butane, 1,3-butadiene and related oxygenates on the VPO catalyst were monitored using FTIR spectroscopy under transient conditions. n-Butane was found to adsorb on the VPO catalyst to form olefinic species, which were further oxidized to unsaturated, noncyclic carbonyl species. The open chain dicarbonyl species then experienced cycloaddition to form maleic anhydride. VPO catalyst phase transformations were investigated using in situ laser Raman spectroscopy. This report contains Chapter 1: General introduction; Chapter 2: Literature review; and Chapter 5: Conclusion and recommendations.

  2. Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine (United States)

    Costa, Renyer A.; Pitt, Priscilla Olliveira; Pinheiro, Maria Lucia B.; Oliveira, Kelson M. T.; Salomé, Kahlil Schwanka; Barison, Andersson; Costa, Emmanoel Vilaça


    A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of liriodenine is presented using B3LYP function with 6-311G (2d, p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing similar values. In addition, natural bond orbitals (NBOs), HOMO-LUMO energy gap, mapped molecular Electrostatic Potential (MEP) surface calculation, first and second order hyperpolarizabilities were also performed with the same calculation level. Theoretical UV spectrum agreed well with the measured experimental data, with transitions assigned. The molecular electrostatic potential map shows opposite potentials regions that forms hydrogen bonds that stabilize the dimeric form, which were confirmed by the close values related to the C dbnd O bond stretching between the dimeric form and the experimental IR spectra (1654 cm- 1 for the experimental, 1700 cm- 1 for the dimer form). Calculated HOMO/LUMO gaps shows the excitation energy for Liriodenine, justifying its stability and kinetics reaction. Molecular docking studies with Candida albicans dihydrofolate reductase (DHFR) and Candida albicans secreted aspartic protease (SAP) showed binding free energies values of - 8.5 and - 8.3 kcal/mol, suggesting good affinity between the liriodenine and the target macromolecules.

  3. Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine. (United States)

    Costa, Renyer A; Pitt, Priscilla Olliveira; Pinheiro, Maria Lucia B; Oliveira, Kelson M T; Salomé, Kahlil Schwanka; Barison, Andersson; Costa, Emmanoel Vilaça


    A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of liriodenine is presented using B3LYP function with 6-311G (2d, p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing similar values. In addition, natural bond orbitals (NBOs), HOMO-LUMO energy gap, mapped molecular Electrostatic Potential (MEP) surface calculation, first and second order hyperpolarizabilities were also performed with the same calculation level. Theoretical UV spectrum agreed well with the measured experimental data, with transitions assigned. The molecular electrostatic potential map shows opposite potentials regions that forms hydrogen bonds that stabilize the dimeric form, which were confirmed by the close values related to the CO bond stretching between the dimeric form and the experimental IR spectra (1654cm-1 for the experimental, 1700cm-1 for the dimer form). Calculated HOMO/LUMO gaps shows the excitation energy for Liriodenine, justifying its stability and kinetics reaction. Molecular docking studies with Candida albicans dihydrofolate reductase (DHFR) and Candida albicans secreted aspartic protease (SAP) showed binding free energies values of -8.5 and -8.3kcal/mol, suggesting good affinity between the liriodenine and the target macromolecules. Copyright © 2016 Elsevier B.V. All rights reserved.

  4. Control concept for piezo-based actuator-sensor-units for uniaxial vibration damping in machine tools


    Neugebauer, Reimund; Pagel, K.; Bucht, A; Wittstock, V.; Pappe, A.


    Additional piezo-based components in drive trains can significantly improve the dynamic behaviour of machine tools. In this article we present a piezo-based actuator-sensor-unit that is able to reduce uniaxial vibrations in ball screw driven feed axis of machine tools. A complex model of a feed axis including ASU was developed to design a controller. The control concept is based on the direct velocity feedback. A modular test bench was designed, assembled and investigated to verify the ASU's ...

  5. Polarization propagators: A powerful theoretical tool for a deeper understanding of NMR spectroscopic parameters (United States)

    Aucar, Gustavo A.; Romero, Rodolfo H.; Maldonado, Alejandro F.

    Magnetic molecular spectroscopic properties, like NMR J-coupling and magnetic shielding σ, have been studied by non-relativistic quantum methods since their discovery. When they were found to depend strongly on relativistic effects in molecules containing heavy atoms, this started a new area of intensive research into the development of methods that include such effects. In most cases non-relativistic concepts were extended to the new field though keeping the previous non-relativistic point of view. Quantum mechanics can be formulated by two different formal approaches. Molecular physics and quantum chemistry were developed mostly within the Schrödinger or Heisenberg approaches. The path integral formalism of Feynman is less well known. This may be the reason why propagators are not broadly known in this field of research. Polarization propagators were developed in the early 1970s. Since that time they have been successfully applied to calculate NMR spectroscopic parameters. They are special theoretical devices from which one can do a deep analysis of the electronic mechanisms that underly any molecular response property from basic theoretical elements, like molecular orbitals, electronic excitation energies, coupling pathways, entanglement, contributions within different levels of theory, etc. All this is obtained in a natural way in both regimes: relativistic and non-relativistic. Its relativistic generalization in the early 1990s and the finding of a quantum electrodynamic (QED)-based theory for them, has given us the opportunity to improve our understanding of the physics behind such parameters. In this paper we give a presentation of polarization propagators that start in non-relativistic quantum physics and end up with the introduction of QED effects. The same and powerful basic quantum ideas are applied throughout this review, so that coherence and beauty arise in a natural way. We will give a new understanding that comes from the three levels of theory

  6. Nano-spectroscopic imaging of intermolecular structure, coupling and dynamics

    CERN Document Server

    Pollard, Benjamin; Hinrichs, Karsten; Raschke, Markus B


    Molecular self-assembly, the function of biomembranes, and the performance of organic solar cells rely on molecular interactions on the nanoscale. The understanding and design of such intrinsic or engineered heterogeneous functional soft matter has long been impeded by a lack of spectroscopic tools with sufficient nanometer spatial resolution, attomolar sensitivity, and intermolecular spectroscopic specificity. We implement vibrational scattering-scanning near-field optical microscopy ($s$-SNOM) in a multi-spectral modality with unprecedented spectral precision to investigate the structure-function relationship in nano-phase separated block-copolymers. We use a vibrational resonance as a sensitive reporter of the local chemical environment and resolve, with few nanometer spatial resolution and 0.2 cm$^{-1}$ spectral precision, spectral Stark shifts and line broadening correlated with molecular-scale morphologies. By creating images of solvatochromic vibrational shifts we discriminate local variations in elect...

  7. Recognizing ancient papyri by a combination of spectroscopic, diffractional and chromatographic analytical tools (United States)

    Łojewska, J.; Rabin, I.; Pawcenis, D.; Bagniuk, J.; Aksamit-Koperska, M. A.; Sitarz, M.; Missori, M.; Krutzsch, M.


    Ancient papyri are a written heritage of culture that flourished more than 3000 years ago in Egypt. One of the most significant collections in the world is housed in the Egyptian Museum and Papyrus Collection in Berlin, from where the samples for our investigation come. The papyrologists, curators and conservators of such collections search intensely for the analytical detail that would allow ancient papyri to be distinguished from modern fabrications, in order to detect possible forgeries, assess papyrus deterioration state, and improve the design of storage conditions and conservation methods. This has become the aim of our investigation. The samples were studied by a number of methods, including spectroscopic (FTIR, fluorescent-FS, Raman) diffractional (XRD) and chromatographic (size exclusion chromatography-SEC), selected in order to determine degradation parameters: overall oxidation of lignocellulosic material, degree of polymerization and crystallinity of cellulose. The results were correlated with those obtained from carefully selected model samples including modern papyri and paper of different composition aged at elevated temperature in humid air. The methods were classified in the order SEC > FS > FTIR > XRD, based on their effectiveness in discriminating the state of papyri degradation. However, the most trustworthy evaluation of the age of papyri samples should rely on several methods.

  8. Analysis of the effect of ultrasonic vibrations on the performance of micro-electrical discharge machining of A2 tool steel

    DEFF Research Database (Denmark)

    Puthumana, Govindan


    a systematic analysis of the influence of kinetic effects of the ultrasonic vibrations on the material removal rate (MRR) and tool electrode wear rate (TWR). The tool wear ratio was estimated for the process at all processing conditions. The maximum variation in tool wear ratio is observed to be 82%. Therefore......The application of ultrasonic vibrations to a workpiece or tool is a novel hybrid approach in micro-electrical discharge machining. The advantages of this method include effective flushing out of debris, higher machining efficiency and lesser short-circuits during machining. This paper presents...

  9. The conventional tuning fork as a quantitative tool for vibration threshold. (United States)

    Alanazy, Mohammed H; Alfurayh, Nuha A; Almweisheer, Shaza N; Aljafen, Bandar N; Muayqil, Taim


    This study was undertaken to describe a method for quantifying vibration when using a conventional tuning fork (CTF) in comparison to a Rydel-Seiffer tuning fork (RSTF) and to provide reference values. Vibration thresholds at index finger and big toe were obtained in 281 participants. Spearman's correlations were performed. Age, weight, and height were analyzed for their covariate effects on vibration threshold. Reference values at the fifth percentile were obtained by quantile regression. The correlation coefficients between CTF and RSTF values at finger/toe were 0.59/0.64 (P = 0.001 for both). Among covariates, only age had a significant effect on vibration threshold. Reference values for CTF at finger/toe for the age groups 20-39 and 40-60 years were 7.4/4.9 and 5.8/4.6 s, respectively. Reference values for RSTF at finger/toe for the age groups 20-39 and 40-60 years were 6.9/5.5 and 6.2/4.7, respectively. CTF provides quantitative values that are as good as those provided by RSTF. Age-stratified reference data are provided. Muscle Nerve 57: 49-53, 2018. © 2017 Wiley Periodicals, Inc.

  10. Imaging, scattering, and spectroscopic systems for biomedical optics: Tools for bench top and clinical applications (United States)

    Cottrell, William J.

    Optical advances have had a profound impact on biology and medicine. The capabilities range from sensing biological analytes to whole animal and subcellular imaging and clinical therapies. The work presented in this thesis describes three independent and multifunctional optical systems, which explore clinical therapy at the tissue level, biological structure at the cell/organelle level, and the function of underlying fundamental cellular processes. First, we present a portable clinical instrument for delivering delta-aminolevulinic acid photodynamic therapy (ALA-PDT) while performing noninvasive spectroscopic monitoring in vivo. Using an off-surface probe, the instrument delivered the treatment beam to a user-defined field on the skin and performed reflectance and fluorescence spectroscopies at two regions within this field. The instrument was used to monitor photosensitizer fluorescence photobleaching, fluorescent photoproduct kinetics, and blood oxygen saturation during a clinical ALA-PDT trial on superficial basal cell carcinoma (sBCC). Protoporphyrin IX and photoproduct fluorescence excited by the 632.8 nm PDT treatment laser was collected between 665 and 775 nm. During a series of brief treatment interruptions at programmable time points, white-light reflectance spectra between 475 and 775 nm were acquired. Fluorescence spectra were corrected for the effects of absorption and scattering, informed by the reflectance measurements, and then decomposed into known fluorophore contributions in real time using a robust singular-value decomposition fitting routine. Reflectance spectra additionally provided information on hemoglobin oxygen saturation. We next describe the incorporation of this instrument into clinical trials at Roswell Park Cancer Institute (Buffalo, NY). In this trial we examined the effects of light irradiance on photodynamic efficiency and pain. The rate of singlet-oxygen production depends on the product of irradiance and photosensitizer and oxygen

  11. Development and analysis of spectroscopic learning tools and the light and spectroscopy concept inventory for introductory college astronomy (United States)

    Bardar, Erin M.

    Electromagnetic radiation is the fundamental carrier of astronomical information. Spectral features serve as the fingerprints of the universe, revealing many important properties of objects in the cosmos such as temperature, elemental compositions, and relative motion. Because of its importance to astronomical research, the nature of light and the electromagnetic spectrum is by far the most universally covered topic in astronomy education. Yet, to the surprise and disappointment of instructors, many students struggle to understand underlying fundamental concepts related to light and spectroscopic phenomena. This dissertation describes research into introductory college astronomy students' understanding of light and spectroscopy concepts, through the development and analysis of both instructional materials and an assessment instrument. The purpose of this research was two-fold: (1) to develop a novel suite of spectroscopic learning tools that enhance student understanding of light and spectroscopy and (2) to design and validate a Light and Spectroscopy Concept Inventory (LSCI) with the sensitivity to distinguish the relative effectiveness of various teaching interventions within the context of introductory college astronomy. Through a systematic investigation that included multiple rounds of clinical interviews, open-ended written surveys, and multiple-choice testing, introductory college astronomy students' commonly held misconceptions and reasoning difficulties were explored for concepts relating to: (1) The nature of the electromagnetic spectrum, including the interrelationships of wavelength, frequency, energy, and speed; (2) interpretation of Doppler shift; (3) properties of blackbody radiation; and (4) the connection between spectral features and underlying physical processes. These difficulties guided the development of instructional materials including six unique "homelab" exercises, a binocular spectrometer, a spectral analysis software tool, and the 26

  12. Tool vibration detection with eddy current sensors in machining process and computation of stability lobes using fuzzy classifiers (United States)

    Devillez, Arnaud; Dudzinski, Daniel


    Today the knowledge of a process is very important for engineers to find optimal combination of control parameters warranting productivity, quality and functioning without defects and failures. In our laboratory, we carry out research in the field of high speed machining with modelling, simulation and experimental approaches. The aim of our investigation is to develop a software allowing the cutting conditions optimisation to limit the number of predictive tests, and the process monitoring to prevent any trouble during machining operations. This software is based on models and experimental data sets which constitute the knowledge of the process. In this paper, we deal with the problem of vibrations occurring during a machining operation. These vibrations may cause some failures and defects to the process, like workpiece surface alteration and rapid tool wear. To measure on line the tool micro-movements, we equipped a lathe with a specific instrumentation using eddy current sensors. Obtained signals were correlated with surface finish and a signal processing algorithm was used to determine if a test is stable or unstable. Then, a fuzzy classification method was proposed to classify the tests in a space defined by the width of cut and the cutting speed. Finally, it was shown that the fuzzy classification takes into account of the measurements incertitude to compute the stability limit or stability lobes of the process.

  13. Understanding how the placement of an asymmetric vibration damping tool within drilling while underreaming can influence performance and reliability

    Energy Technology Data Exchange (ETDEWEB)

    Kabbara, Alan; McCarthy, John; Burnett, Timm; Forster, Ian [National Oilwell Varco Downhole Ltd. (NOV), Houston, TX (United States)


    This paper describes the work, on test rigs and full-scale drilling rigs, carried out with respect to placement of an Asymmetric Vibration Damping Tool (AVDT) within drilling while under reaming operations. An AVDT, by virtue of the forward synchronous motion imposed on the drill string, offers benefits in minimizing down hole vibration-related tool failures and therefore maximizing rate of penetration (ROP). Of interest in using the AVDT is the tendency to minimize stick slip by means of the parasitic torque it generates. This is of particular importance during under reaming operations. While under reaming, stick slip can result in low (ROP) and potentially an increased incidence of down hole tool failures. The use of an AVDT in these operations has been shown to significantly reduce stick slip. However, due to the forward synchronous motion caused by the AVDT, there is the potential to cause eccentric wear to the Bottom Hole Assembly (BHA) components in the vicinity of the AVDT. If allowed to progress, this eccentric wear can cause a reduction in down hole tool life and drilling performance. Eliminating eccentric wear would be beneficial in reducing repair costs, extending component life and further improving drilling performance. To minimize eccentric wear and maximize drilling performance, the placement of the AVDT within the BHA is critical. This paper describes how the placement of intermediate stabilizers between the AVDT and the under reamer can minimize eccentric wear to the under reamer and the adjacent drill string due to the forward synchronous whirl induced by the AVDT. This approach allows the full benefits of the AVDT to be recognized while reducing the potentially damaging effects of eccentric wear to other BHA components. The work has drawn upon small-scale rig testing, full-scale testing at the Ullrigg test facility in Norway and from real-world drilling and under reaming operations in the USA. (author)

  14. Vibrational spectroscopy: a tool being developed for the noninvasive monitoring of wound healing (United States)

    Crane, Nicole J.; Elster, Eric A.


    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.

  15. Advanced Vibration Analysis Tools and New Strategies for Robust Design of Turbine Engine Rotors (United States)

    Min, James B.


    The adverse effects of small, random structural irregularities among the blades, called mistuning, can result in blade forced-response amplitudes and stresses that are much larger than those predicted for a perfectly tuned rotor. Manufacturing tolerances, deviations in material properties, or nonuniform operational wear causes mistuning; therefore, mistuning is unavoidable. Furthermore, even a small mistuning can have a dramatic effect on the vibratory behavior of a rotor because it can lead to spatial localization of the vibration energy (see the following photographs). As a result, certain blades may experience forced response amplitudes and stresses that are substantially larger than those predicted by an analysis of the nominal (tuned) design. Unfortunately, these random uncertainties in blade properties, and the immense computational effort involved in obtaining statistically reliable design data, combine to make this aspect of rotor design cumbersome.

  16. New spectroscopic tools and techniques for characterizing M dwarfs and discovering their planets in the near-infrared (United States)

    Terrien, Ryan C.

    M dwarfs are the least massive and most common stars in the Galaxy. Due to their prevalence and long lifetimes, these diminutive stars play an outsize role in several fields of astronomical study. In particular, it is now known that they commonly host planetary systems, and may be the most common hosts of Earth-size, rocky planets in the habitable zone. A comprehensive understanding of M dwarfs is crucial for understanding the origins and conditions of their planetary systems, including their potential habitability. Such an understanding depends on methods for precisely and accurately measuring their properties. These tools have broader applicability as well, underlying the use of M dwarfs as fossils of Galactic evolution, and helping to constrain the structures and interiors of these stars. The measurement of the fundamental parameters of M dwarfs is encumbered by their spectral complexity. Unlike stars of spectral type F, G, or K that are similar to our G type Sun, whose spectra are dominated by continuum emission and atomic features, the cool atmospheres of M dwarfs are dominated by complex molecular absorption. Another challenge for studies of M dwarfs is that these stars are optically faint, emitting much of their radiation in the near-infrared (NIR). The availability and performance of NIR spectrographs have lagged behind those of optical spectrographs due to the challenges of producing low-noise, high-sensitivity NIR detector arrays, which have only recently become available. This thesis discusses two related lines of work that address these challenges, motivated by the development of the Habitable Zone Planet Finder (HPF), a NIR radial velocity (RV) spectrograph under development at Penn State that will search for and confirm planets around nearby M dwarfs. This work includes the development and application of new NIR spectroscopic techniques for characterizing M dwarfs, and the development and optimization of new NIR instrumentation for HPF. The first line

  17. Fourier transform infrared spectroscopic study of truffles (United States)

    Zhao, Dezhang; Liu, Gang; Song, Dingshan; Liu, Jian-hong; Zhou, Yilan; Ou, Jiaming; Sun, Shizhong


    Truffles are rare wild growing edible mushrooms belonging to Ascomycetes. In this paper, Fourier transform infrared (FTIR) spectroscopy was used to obtain vibrational spectra of truffles. The results show that the mushrooms exhibit characteristic spectra. The two strongest absorption bands appear at about 1077cm -1 and 1040 cm -1, which were described as C-O stretching in carbohydrate. The vibrational spectra indicate that the main compositions of the truffles are polysaccharide and protein. According to the characteristics bands and absorption ratios of spectra, different species of truffles can be discriminated. It is also found the great changes between moldy and healthy truffles, which the major differences are observed in the bands of protein. In addition, FTIR spectral differences are observed between the same species of truffles from different producing areas. It is showed that the FTIR spectroscopic method is valuable tool for rapid and nondestructive analysis of truffles prior to any extraction method used.

  18. Molecular structure and vibrational spectroscopic analysis of an antiplatelet drug; clopidogrel hydrogen sulphate (form 2) - A combined experimental and quantum chemical approach (United States)

    Srivastava, Anubha; Mishra, Soni; Tandon, Poonam; Patel, Sarasvatkumar; Ayala, A. P.; Bansal, A. K.; Siesler, H. W.


    Clopidogrel hydrogen sulphate which belongs to a class of medicine called antiplatelet drugs. Chemically it is methyl (+)-(S)-α-(2-chlorophenyl)-4,5,6,7-tetrahydrothieno [3,2- c] pyridine-5-acetate hydrogen sulphate having the empirical formula C 16H 17ClNO 2S.HSO 4 and molecular mass 321.82 g/mol. The present study is confined to vibrational spectroscopy of the polymorph identified as form 2 of the clopidogrel hydrogen sulphate. The vibrational analysis of clopidogrel hydrogen sulphate salt (form 2) considering separately the two counterions has been performed. We also report a theoretical and experimental study of the molecular conformation and vibrational dynamics of the independent moieties of the clopidogrel hydrogen sulphate salt. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by ab initio Hartree-Fock and density functional theory employing B3LYP with complete relaxation in the potential energy surface using 6-311++G(d,p) basis set. The calculated wavenumbers after a proper scaling show a very good agreement with the observed values. A complete vibrational assignment is provided for the observed Raman and infrared spectra of clopidogrel hydrogen sulphate form 2.

  19. Observation of SERS effect in Raman optical activity, a new tool for chiral vibrational spectroscopy

    DEFF Research Database (Denmark)

    Abdali, Salim


    , takes this tool to another level, where a single molecule may be studied with respect to chirality, secondary structure and fold determination. ROA has been able to provide information about important dynamics in molecular understanding. However, until recently ROA measurements have required a longer...... exposure and higher concentration of the sample. With SEROA, these obstacles can be overcome, in that both studies on single molecule, i.e., very low concentration, and faster acquisition of the signal can be achieved. In the present work silver colloids were mixed with solution, in which a pentapeptide...

  20. High-Accuracy Quartic Force Field Calculations for the Spectroscopic Constants and Vibrational Frequencies of 1(exp 1)A' l-C3H(-): A Possible Link to Lines Observed in the Horsehead Nebula PDR (United States)

    Fortenberry, Ryan C.; Huang, Xinchuan; Crawford, T. Daniel; Lee, Timothy J.


    It has been shown that rotational lines observed in the Horsehead nebula photon-dominated-region (PDR) are probably not caused by l-C3H+, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to provide highly accurate rotational constants, as well as fundamental vibrational frequencies, for another candidate carrier: 1 (sup 1)A' C3H(-). The ab initio computed spectroscopic constants provided in this work are, compared to those necessary to define the observed lines, as accurate as the computed spectroscopic constants for many of the known interstellar anions. Additionally, the computed D-eff for C3H(-) is three times closer to the D deduced from the observed Horsehead nebula lines relative to l-C3H(+). As a result, 1 (sup 1)A' C3H(-). is a more viable candidate for these observed rotational transitions and would be the seventh confirmed interstellar anion detected within the past decade and the first C(sub n)H(-) molecular anion with an odd n.

  1. Vibrational spectroscopy in diagnosis and screening

    CERN Document Server

    Severcan, F


    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

  2. Model Catalysis of Ammonia Synthesis ad Iron-Water Interfaces - ASum Frequency Generation Vibrational Spectroscopic Study of Solid-GasInterfaces and Anion Photoelectron Spectroscopic Study of Selected Anionclusters

    Energy Technology Data Exchange (ETDEWEB)

    Ferguson, Michael James [Univ. of California, Berkeley, CA (United States)


    The ammonia synthesis reaction has been studied using single crystal model catalysis combined with sum frequency generation (SFG) vibrational spectroscopy. 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 or equilibrium concentrations of reactants and products on Fe(111) surfaces. Special attention was paid to understand how potassium promotion of the iron catalyst affects the intermediates of ammonia synthesis. An Fe(111) surface promoted with 0.2 monolayers of potassium red shifts the vibrational frequencies of the reactive surface intermediates, NH and NH2, providing evidence for weakened the nitrogen-hydrogen bonds relative to clean Fe(111). Spectral features of these surface intermediates persisted to higher temperatures for promoted iron surfaces than for clean Fe(111) surfaces implying that nitrogen-iron bonds are stronger for the promoted surface. The ratio of the NH to NH2 signal changed for promoted surfaces in the presence of equilibrium concentrations of reactants and products. The order of adding oxygen and potassium to promoted surfaces does not alter the spectra indicating that ammonia induces surface reconstruction of the catalyst to produce the same surface morphology. When oxygen is co-adsorbed with nitrogen, hydrogen, ammonia or potassium on Fe(111), a relative phase shift of the spectra occurs as compared to the presence of adsorbates on clean iron surfaces. Water adsorption on iron was also probed using SFG vibrational spectroscopy. For both H2O and D2O, the only spectral feature was in the range of

  3. Influence of curvature strain and Van der Waals force on the inter-layer vibration mode of WS2 nanotubes: A confocal micro-Raman spectroscopic study (United States)

    Wang, Xiao Hu; Zheng, Chang Cheng; Ning, Ji Qiang


    Transition-metal dichalcogenides (TMDs) nanostructures including nanotubes and monolayers have attracted great interests in materials science, chemistry to condensed matter physics. We present an interesting study of the vibration modes in multi-walled tungsten sulfide (WS2) nanotubes prepared via sulfurizing tungsten oxide (WO3) nanowires which are investigated by confocal micro-Raman spectroscopy. The inter-layer vibration mode of WS2 nanotubes, A1g, is found to be sensitive to the diameter and curvature strain, while the in-plane vibration mode, E12g, is not. A1g mode frequency shows a redshift by 2.5 cm−1 for the multi-layered nanotubes with small outer-diameters, which is an outcome of the competition between the Van der Waals force stiffening and the curvature strain softening. We also show that the Raman peak intensity ratio is significantly different between the 1–2 wall layered nanotubes and monolayer flat sheets. PMID:27620879

  4. Structural, electronic, topological and vibrational properties of a series of N-benzylamides derived from Maca (Lepidium meyenii) combining spectroscopic studies with ONION calculations (United States)

    Chain, Fernando E.; Ladetto, María Florencia; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia


    In the present work, the structural, topological and vibrational properties of four members of the N-benzylamides series derived from Maca (Lepidium meyenii) whose names are, N-benzylpentadecanamide, N-benzylhexadecanamide, N-benzylheptadecanamide and N-benzyloctadecanamide, were studied combining the FTIR, FT-Raman and 1H and 13C-NMR spectroscopies with density functional theory (DFT) and ONION calculations. Furthermore, the N-benzylacetamide, N-benzylpropilamide and N-benzyl hexanamide derivatives were also studied in order to compare their properties with those computed for the four macamides. These seven N-benzylamides series have a common structure, C8H8NO-R, being R the side chain [-(CH2)n-CH3] with a variable n number of CH2 groups. Here, the atomic charges, molecular electrostatic potentials, stabilization energies, topological properties of those macamides were analyzed as a function of the number of C atoms of the side chain while the frontier orbitals were used to compute the gap energies and some descriptors in order to predict their reactivities and behaviors in function of the longitude of the side chain. Here, the force fields, the complete vibrational assignments and the corresponding force constants were only reported for N-benzylacetamide, N-benzyl hexanamide and N-benzylpentadecanamide due to the high number of vibration normal modes that present the remains macamides.

  5. Evaluation of the structural, electronic, topological and vibrational properties of N-(3,4-dimethoxybenzyl)-hexadecanamide isolated from Maca (Lepidium meyenii) using different spectroscopic techniques (United States)

    Chain, Fernando; Iramain, Maximiliano Alberto; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia


    N-(3,4-dimethoxybenzyl)-hexadecanamide (DMH) was characterized by using Fourier Transform infrared (FT-IR) and Raman (FT-Raman), Ultraviolet- Visible (UV-Visible) and Hydrogen and Carbon Nuclear Magnetic Resonance (1H and 13C NMR) spectroscopies. The structural, electronic, topological and vibrational properties were evaluated in gas phase and in n-hexane employing ONIOM and self-consistent force field (SCRF) calculations. The atomic charges, molecular electrostatic potentials, stabilization energies and topological properties of DMH were analyzed and compared with those calculated for N-(3,4-dimethoxybenzyl)-acetamide (DMA) in order to evaluate the effect of the side chain on the properties of DMH. The reactivity and behavior of this alkamide were predicted by using the gap energies and some descriptors. Force fields and the corresponding force constants were reported for DMA only in gas phase and n-hexane due to the high number of vibration normal modes showed by DMH, while the complete vibrational assignments are presented for DMA and both forms of DMH. The comparisons between the experimental FTIR, FT-Raman, UV-Visible and 1H and 13C NMR spectra with the corresponding theoretical ones showed a reasonable concordance.

  6. Vibrational spectroscopic investigations and molecular docking studies of biologically active 2-[4-(4-phenylbutanamido)phenyl]-5-ethylsulphonyl-benzoxazole (United States)

    Jalaja, K.; Al-Alshaikh, Monirah A.; Mary, Y. Sheena; Panicker, C. Yohannan; El-Emam, Ali A.; Temiz-Arpaci, Ozlem; Alsenoy, C. Van


    The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of 2-[4-(4-phenylbutanamido)phenyl]-5-ethylsulphonyl-benzoxazole have been investigated experimentally and theoretically using Gaussian09 software. The wavenumbers were assigned by potential energy distribution and the frontier molecular orbital analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The MEP analysis shows that the negative electrostatic potential regions are mainly localized over the oxygen's of the carbonyl and sulfonyl groups and nitrogen atom of the benzoxazole ring and are possible sites for electrophilic attack and the positive regions are localized over the NH group as possible sites for nucleophilic attack. From the molecular docking study, the ligand binds at the active sites of the protein by weak non-covalent interactions most prominent of which are H-bonding, cation-π and sigma-π interactions.

  7. Vibrational spectroscopic studies of N1-ethyl-5‧-bromo-7-azaindirubin-3‧-oxime and N1-ethyl-indirubin-3‧-monooxime (United States)

    Li, Ying-Sing; Yao, Qi-Zheng; Wang, Zhao-Hui; Cheng, Jingcai; Truong, Tuyen Thi T.


    We have prepared N1-ethyl-5‧-bromo-7-azaindirubin-3‧-oxime due to its potential for being a pharmaceutical. Infrared and Raman spectra have been recorded and vibrational assignments have been suggested based mainly on our previous vibrational investigation of N1-isopropyl-5‧-chloro-7-azaindirubin-3‧-oxime and on group characteristic frequencies. Temperature variation study has revealed the presence of conformers due to the internal rotation of ethyl group. IR spectra collected for N1-ethyl-7-azaindirubin-3‧-oxime have shown rather similar spectral features with that of N1-ethyl-5‧-bromo-7-azaindirubin-3‧-oxime. IR spectra of these compounds have revealed the association through hydrogen bonding in the solid state. IR spectra recorded for these samples after annealing at high temperatures indicated the thermal conversion temperature to be lowered than 270 °C. Results from thermal analyses have determined the beginning decomposition temperatures to be 250 °C and the decomposition enthalpies to be 94 kJ/mol for both N1-ethyl-5‧-bromo-7-azaindirubin-3‧-oxime and N1-ethyl-7-azaindirubin-3‧-oxime.

  8. Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations (United States)

    Beegum, Shargina; Mary, Y. Sheena; Varghese, Hema Tresa; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Zitko, Jan; Dolezal, Martin; Van Alsenoy, C.


    Using density functional theory technique in the B3LYP approximation and cc-pVDZ (5D, 7F) basis set, the molecular structural parameters and vibrational wave numbers of two cyanopyrazine-2-carboxamide derivatives have been investigated. On the basis of potential energy distribution detailed vibrational assignments of observed FT-IR and FT-Raman bands have been proposed. Using molecular electrostatic potential map relative reactivities towards electrophilic and nucleophilic attack are predicted. The first and second hyperpolarizabilities are calculated and the first hyperpolarizability of the title compounds are greater than that of the standard NLO material urea. Molecular studies reveal that the predicted binding affinities of the best poses were -8.7 kcal/mol for BACPC, -9.0 kcal/mol for CBACPC, and -8.8 kcal/mol for the original inhibitor. Efforts were made in order to investigate local reactivity properties of title compounds as well. In order to do so we have calculated average local ionization energy (ALIE) surfaces, Fukui functions, bond dissociation energies (BDE) (within the framework of DFT calculations) and radial distribution functions (RDF) (within the molecular dynamics simulations). ALIE surfaces and Fukui functions gave us initial information on the site reactivity towards electrophilic and nucleophilic attacks. BDE indicated locations that might be prone to autoxidation mechanism, while RDF indicated which atoms of title molecules are having pronounced interactions with water.

  9. High-accuracy Quartic Force Field Calculations for the Spectroscopic Constants and Vibrational Frequencies of 11 A' l-C3H-: A Possible Link to Lines Observed in the Horsehead Nebula Photodissociation Region (United States)

    Fortenberry, Ryan C.; Huang, Xinchuan; Crawford, T. Daniel; Lee, Timothy J.


    It has been shown that rotational lines observed in the Horsehead nebula photodissociation region (PDR) are probably not caused by l-C3H+, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to provide highly accurate rotational constants, as well as fundamental vibrational frequencies, for another candidate carrier: 1 1 A' C3H-. The ab initio computed spectroscopic constants provided in this work are, compared to those necessary to define the observed lines, as accurate as the computed spectroscopic constants for many of the known interstellar anions. Additionally, the computed D eff for C3H- is three times closer to the D deduced from the observed Horsehead nebula lines relative to l-C3H+. As a result, 1 1 A' C3H- is a more viable candidate for these observed rotational transitions. It has been previously proposed that at least C6H- may be present in the Horsehead nebular PDR formed by way of radiative attachment through its dipole-bound excited state. C3H- could form in a similar way through its dipole-bound state, but its valence excited state increases the number of relaxation pathways possible to reach the ground electronic state. In turn, the rate of formation for C3H- could be greater than the rate of its destruction. C3H- would be the seventh confirmed interstellar anion detected within the past decade and the first C n H- molecular anion with an odd n.

  10. The Soleil View on Prototypical Organic Nitriles: Selected Vibrational Modes of Ethyl Cyanide, C_2H_5CN, and Spectroscopic Analysis Using AN Automated Spectral Assignment Procedure (asap) (United States)

    Endres, Christian; Caselli, Paola; Martin-Drumel, Marie-Aline; McCarthy, Michael C.; Pirali, Olivier; Wehres, Nadine; Schlemmer, Stephan; Thorwirth, Sven


    Vibrational spectra of small organic nitriles, propionitrile and n-butyronitrile, have been investigated at high spectral resolution at the French national synchroton facility SOLEIL using Fourier-transform far-infrared spectroscopy (< 700 cm-1). The Automated Spectral Assignment Procedure (ASAP) has been used for line assignement and accurate determination of rotational level energies, in particular, of the ν20=1 and the ν12=1 states of propionitrile. The analysis does not only confirm the applicability of the ASAP in the treatment of (dense) high-resolution infrared spectra but also reveals some of its limitations which will be discussed in some detail. M. A. Martin-Drumel, C. P. Endres, O. Zingsheim, T. Salomon, J. van Wijngaarden, O. Pirali, S. Gruet, F. Lewen, S. Schlemmer, M. C. McCarthy, and S. Thorwirth 2015, J. Mol. Spectrosc. 315, 72

  11. Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of Isoxanthopterin. (United States)

    Prabavathi, N; Nilufer, A; Krishnakumar, V


    The FTIR and FT-Raman spectra of Isoxanthopterin have been recorded in the region 4000-450 and 4000-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of Isoxanthopterin were obtained by the density functional theory (DFT) using 6-311++G(d,p) basis set. The harmonic vibrational frequencies were scaled and compared with experimental values. The observed and the calculated frequencies are found to be in good agreement. The (1)H and (13)C nuclear magnetic resonance chemical shifts of the molecule were also calculated using the gauge independent atomic orbital (GIAO) method. The UV-visible spectrum was also recorded and compared with the theoretical values. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The first order hyperpolarizability (β0), related properties (β, α0 and Δα) and the Mulliken charges of the molecule were also computed using DFT calculations. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies (E2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. Information about the charge density distribution of the molecule and its chemical reactivity has been obtained by mapping molecular electrostatic potential surface. In addition, the non-linear optical properties were discussed from the dipole moment values and excitation wavelength in the UV-visible region. Copyright © 2013 Elsevier B.V. All rights reserved.


    Directory of Open Access Journals (Sweden)

    Anatoliy Alexandrovich Bogoyavlenskiy


    Full Text Available On the basis of system approach the structure of the aviation activity areas on air transport related to monitoring and measurements of vibration parameters is presented.The technology analysis of laboratory tests of the onboard equipment control of vibration parameters is carried out. The issues related to ensuring the unity of measurements of vibration parameters are researched and summarized.While dealing with the works on metrological certification described in the article, the risks arising from aviation activity on air transport are taken into account. The certification methods of measuring channels of vibration parametersused on stands for testing GTE at the repairing of aircraft engines are developed. The methods are implemented when con- ducting initial and periodic certifications of test benches for twelve types of aircraft GTE in repair organizations. The reliability of the results of the conducted research due to the fact that they were carried out with the use of certified measure- ment equipment, included in the State register of measuring instruments. The research is conducted for a sufficiently high statistical confidence level with the boundaries 0.95. The studies have shown that running on air transport measurements of vibration parameters are metrologically se- cured, the unity of measurements and their traceability from the national primary reference to special measuring instru- ments, test equipment, and onboard controls of the aircraft is maintained.

  13. Spectroscopic Characterization of Omeprazole and Its Salts

    Directory of Open Access Journals (Sweden)

    Tomislav Vrbanec


    Full Text Available During drug development, it is important to have a suitable crystalline form of the active pharmaceutical ingredient (API. Mostly, the basic options originate in the form of free base, acid, or salt. Substances that are stable only within a certain pH range are a challenge for the formulation. For the prazoles, which are known to be sensitive to degradation in an acid environment, the formulation is stabilized with alkaline additives or with the application of API formulated as basic salts. Therefore, preparation and characterization of basic salts are needed to monitor any possible salinization of free molecules. We synthesized salts of omeprazole from the group of alkali metals (Li, Na, and K and alkaline earth metals (Mg, Ca. The purpose of the presented work is to demonstrate the applicability of vibrational spectroscopy to discriminate between the OMP and OMP-salt molecules. For this reason, the physicochemical properties of 5 salts were probed using infrared and Raman spectroscopy, NMR, TG, DSC, and theoretical calculation of vibrational frequencies. We found out that vibrational spectroscopy serves as an applicable spectroscopic tool which enables an accurate, quick, and nondestructive way to determine the characteristic of OMP and its salts.

  14. The spectroscopic analysis of the v2 = 1, v5 = 1, and v3 = v6 = 1 infrared vibration system of H3SiI (United States)

    Canè, Elisabetta; Villa, Mattia; Tamassia, Filippo; Fusina, Luciano; Bürger, Hans; Litz, Marion


    The ν2 (A1)/ν5 (E)/ν3 + ν6 (E) band system of H328SiI was investigated using Fourier transform infrared spectra recorded from 820 to 1100 cm- 1 at a resolution of 2.0 × 10- 3 cm- 1. In total, 11,903 transitions were assigned. Additional 1466 transitions reaching the v3 = v6 = 1 state were obtained from the ν3 + ν6 - ν6 and ν3 + ν6 - ν3 hot bands near 360 and 590 cm- 1, respectively. Moreover, 30 highly accurate CO2 laser sideband transitions of the rQ0 branch of ν5 (J.M. Frye, W. Schupita, and G. Magerl, J. Mol. Spectrosc. 128, 427 (1988)) were implemented in the data set with J max ″ = 140 and K max ″ = 21. To adequately reproduce the complex pattern of interacting levels the Hamiltonian employed included 14 off-diagonal terms. These comprise x,y Coriolis ro-vibration resonances, between ν2/ν5, ν2/ν3 + ν6 and ν5/ν3 + ν6, and the anharmonic Fermi resonance between ν5/ν3 + ν6. All these resonances strongly perturb the v2 = 1, v5 = 1, and v3 = v6 = 1 excited states whose rounded deperturbed vibrational term values are 904.5, 941.1, and 953.7 cm- 1, respectively. In addition, the Δl = Δk = ± 2 l-resonance was found to be active within the v3 = v6 = 1 state and between v5 = 1 and v3 = v6 = 1; the Δl = ± 2 , Δk = ∓ 1 l-resonance within the v5 = 1 state and between v5 = 1 and v3 = v6 = 1 was established, as well as the Δl = ± 1 , Δk = ∓ 2 α resonance between v2 = 1 and v5 = 1. A standard deviation of the fit, 0.48 × 10- 3 cm- 1, resulted which is ca. three times the estimated precision of experimental wavenumbers. Improved J-dependent ground state parameters of H3SiI were obtained by fitting 5420 combination differences, σ(fit) = 0.22 × 10- 3 cm- 1.

  15. Computational study of the vibrational spectroscopic studies, natural bond orbital, frontier molecular orbital and second-order non-linear optical properties of acetophenone thiosemicarbazone molecule (United States)

    Li, Xiao-Hong; Mei, Zheng; Zhang, Xian-Zhou


    The vibrational frequencies of acetophenone thiosemicarbazone in the ground state have been calculated using density functional method (B3LYP) with 6-31G(d), 6-31G(d,p) and 6-311++G(d,p) basis sets. The analysis of natural bond orbital was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program. In addition, the results show that there exist Nsbnd H…N and Nsbnd H…S hydrogen bonds in the title compound, which play a major role in stabilizing the molecule and are confirmed by the natural bond orbital analysis. The predicted NLO properties show that the title compound is a good candidate as second-order NLO material. In addition, the frontier molecular orbitals were analyzed and the crystal structure obtained by molecular mechanics belongs to the Pbca space group, with lattice parameters Z = 8, a = 16.0735 Å, b = 7.1719 Å, c = 7.8725 Å, ρ = 0.808 g/cm3.

  16. Shedding light on food fraud: spectrophotometric and spectroscopic methods as a tool against economically motivated adulteration of food (United States)

    Petronijević, R. B.; Velebit, B.; Baltić, T.


    Intentional modification of food or substitution of food ingredients with the aim of gaining profit is food fraud or economically motivated adulteration (EMA). EMA appeared in the food supply chain, and following the global expansion of the food market, has become a world-scale problem for the global economy. Food frauds have involved oils, milk and meat products, infant formula, honey, juices, spices, etc. New legislation was enacted in the last decade in order to fight EMA. Effective analytical methods for food fraud detection are few and still in development. The majority of the methods in common use today for EMA detection are time consuming and inappropriate for use on the production line or out of the laboratory. The next step in the evolution of analytical techniques to combat food fraud is development of fast, accurate methods applicable using portable or handheld devices. Spectrophotometric and spectroscopic methods combined with chemometric analysis, and perhaps in combination with other rapid physico-chemical techniques, could be the answer. This review discusses some analytical techniques based on spectrophotometry and spectroscopy, which are used to reveal food fraud and EMA.

  17. Synthesis, crystal structure, and vibrational spectroscopic and UV-visible studies of Cs{sub 2}MnP{sub 2}O{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Kaoua, Saida; Krimi, Saida [LPCMI, Faculte des Sciences Aien Chok, UH2C, Casablanca (Morocco); Pechev, Stanislav; Gravereau, Pierre; Chaminade, Jean-Pierre [CNRS, Universite de Bordeaux, ICMCB, 87, Avenue du Dr. A. Schweitzer, Pessac (France); Couzi, Michel [CNRS, Universite de Bordeaux, ISM, UMR 5255, F-33400 Talence (France); El Jazouli, Abdelaziz, E-mail: [LCMS, URAC 17, Faculte des Sciences Ben M' Sik, UH2MC, Casablanca (Morocco)


    A new member of the A{sub 2}MP{sub 2}O{sub 7} diphosphate family, Cs{sub 2}MnP{sub 2}O{sub 7}, has been synthesized and structurally characterized. The crystal structure was determined by single crystal X-Ray diffraction. Cs{sub 2}MnP{sub 2}O{sub 7} crystallizes in the orthorhombic system, space group Pnma ( Music-Sharp-Sign 62), with the unit cell parameters a=16.3398(3), b=5.3872(1), c=9.8872(2) A, Z=4 and V=870.33(3) A{sup 3}. The structure parameters were refined to a final R{sub 1}/wR{sub 2}=0.0194/0.0441 for 1650 observed reflections. The 2D framework of Cs{sub 2}MnP{sub 2}O{sub 7} structure consists of P{sub 2}O{sub 7} and MnO{sub 5} units. The corner-shared MnO{sub 5} and P{sub 2}O{sub 7} units are alternately arranged along the b axis to form [(MnO)P{sub 2}O{sub 7}]{sub {infinity}} chains. These chains are interconnected by an oxygen atom to form sheets parallel to the (b, c) plane. The cesium atoms are located between the sheets in 9- and 10-fold coordinated sites. The infrared and Raman vibrational spectra have been investigated. A factor group analysis leads to the determination of internal modes of (P{sub 2}O{sub 7}) groups. UV-visible spectrum consists of weak bands, between 340 and 700 nm, assigned to the forbidden d-d transitions of Mn{sup 2+} ion, and of a strong band around 250 nm, attributed to the O--Mn charge transfer. - Graphical abstract: Structure of Cs{sub 2}MnP{sub 2}O{sub 7}: The 2D structure of Cs{sub 2}MnP{sub 2}O{sub 7} is built from P{sub 2}O{sub 7} diphosphate groups and MnO{sub 5} square pyramids which share corners and form [(MnO)P{sub 2}O{sub 7}]{sub {infinity}} chains along b axis. These chains are interconnected by an oxygen atom to form wavy (MnP{sub 2}O{sub 7}){sup 2-} sheets parallel to the (b, c) plane. The cesium ions are located between these sheets in the inter-layers space, in zigzag positions. Highlights: Black-Right-Pointing-Pointer A new diphosphate, Cs{sub 2}MnP{sub 2}O{sub 7}, has been synthesized and structurally

  18. Synthesis, vibrational spectroscopic investigations, molecular docking, antibacterial studies and molecular dynamics study of 5-[(4-nitrophenyl)acetamido]-2-(4-tert-butylphenyl)benzoxazole (United States)

    Sheena Mary, Y.; Al-Shehri, Mona M.; Jalaja, K.; Al-Omary, Fatmah A. M.; El-Emam, Ali A.; Yohannan Panicker, C.; Armaković, Stevan; Armaković, Sanja J.; Temiz-Arpaci, Ozlem; Van Alsenoy, C.


    Antimicrobial active 5-[(4-nitrophenyl)acetamido]-2-(4-tert-butylphenyl)benzoxazole (NATPB) was synthesized and observed IR, Raman bands are compared with the theoretically predicted wave numbers. In the IR spectrum the NH stretching wave number splits into a doublet with a noted difference and is red shifted from the computed value, which indicates the weakening of NH bond resulting in proton transfer to the neighbouring oxygen atom. The HOMO-LUMO plots reveal the charge transfer in the molecular system through the conjugated paths. The electrophilic and nucleophilic reactive sites are identified from the MEP plot. Mapping of average local ionization energy (ALIE) values to the electron density surface served us as a tool for prediction of molecule sites possibly prone to electrophilic attacks. Other important reactive centres of the title molecule were detected by calculations of Fukui functions. Calculations of bond dissociation energies (BDE) for hydrogen abstraction were used in order to assess whether the NATPB molecules is prone to autoxidation mechanism or not, while BDE of the remaining single acyclic bonds were used in order to determine the weakest bond. Interaction properties with water were investigated by molecular dynamics (MD) simulations and calculations of radial distribution functions (RDFs). The compound possessed broad spectrum activity against all of the tested Gram-positive and Gram-negative bacteria and yeasts, their minimum inhibitory concentrations (MICs) ranging between 32 and 128 μg/ml. The compound exhibited significant antibacterial activity (32 μg/ml) against an antibiotic resistant E. faecalis isolate, at same potency with the compared standard drugs vancomycin and gentamycin sulfate. The molecular docking studies show that the compound might exhibit inhibitory activity against CDK inhibitors.

  19. Structural health monitoring (vibration) as a tool for identifying structural alterations of the lumbar spine: a twin control study. (United States)

    Kawchuk, Gregory N; Hartvigsen, Jan; Edgecombe, Tiffany; Prasad, Narasimha; van Dieen, Jaap H


    Structural health monitoring (SHM) is an engineering technique used to identify mechanical abnormalities not readily apparent through other means. Recently, SHM has been adapted for use in biological systems, but its invasive nature limits its clinical application. As such, the purpose of this project was to determine if a non-invasive form of SHM could identify structural alterations in the spines of living human subjects. Lumbar spines of 10 twin pairs were visualized by magnetic resonance imaging then assessed by a blinded radiologist to determine whether twin pairs were structurally concordant or discordant. Vibration was then applied to each subject's spine and the resulting response recorded from sensors overlying lumbar spinous processes. The peak frequency, area under the curve and the root mean square were computed from the frequency response function of each sensor. Statistical analysis demonstrated that in twins whose structural appearance was discordant, peak frequency was significantly different between twin pairs while in concordant twins, no outcomes were significantly different. From these results, we conclude that structural changes within the spine can alter its vibration response. As such, further investigation of SHM to identify spinal abnormalities in larger human populations is warranted.

  20. Vibrations and Stability: Solved Problems

    DEFF Research Database (Denmark)

    Thomsen, Jon Juel

    Worked out solutions for exercise problems in J. J. Thomsen 'Vibrations and Stability: Advanced Theory, Analysis, and Tools', Springer, Berlin - Heidelberg, 2003.......Worked out solutions for exercise problems in J. J. Thomsen 'Vibrations and Stability: Advanced Theory, Analysis, and Tools', Springer, Berlin - Heidelberg, 2003....

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

    DEFF Research Database (Denmark)

    Johannessen, Christian; Thulstrup, Peter W.


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

  2. Evaluation of hand-arm vibration reducing effect of anti-vibration glove


    樹野, 淳也; 前田, 節雄; 横田, 和樹; 平, 雄一郎


    Many kinds of the anti-vibration glove have been developed for reducing hand-arm vibration during the operation with vibration tools. International standard ISO 10819 evaluates the physical effect of gloves' vibration transmissibility but not evaluates the physiological effect of human hands. Thus, in this paper, we proposed the evaluation using the temporary threshold shift of vibrotactile perception threshold to evaluate the hand-arm vibration reducing effect of anti-vibration glove. We per...

  3. vibrational spectroscopic investigation of some hofmann

    African Journals Online (AJOL)

    Preferred Customer

    4-phenylpyridine, G = 1,4-dioxane and M = Ni, Co and Cd) have been prepared in powder form and their FT-IR and Raman spectra have ... is also known as coordination polymer which is the term given in inorganic chemistry to a metal coordination ... linear optics devices and as magnetic materials [1]. The Hofmann type ...

  4. vibrational spectroscopic investigation of some hofmann

    African Journals Online (AJOL)

    Preferred Customer

    Hofmann type compounds are the members of the metal organic frameworks or coordination polymers. One-, two- and three-dimensional CN-bridged metal complex structures made up of building blocks such as linear [Ag(CN)2]-, square planar [Ni(CN)4]2- or tetrahedral [Cd(CN)4]2-, and of the complementary ligands such ...

  5. Molecular structure, vibrational spectroscopic studies and natural ...

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 74; Issue 5. Molecular structure ... The entropy of the title compound was also performed at HF using the hybrid functional BLYP and B3LYP with 6-31 G(d,p) as basis set levels of theory. Natural bond orbital (NBO) analysis of the title molecule is also carried out.

  6. Vibrations and Stability

    DEFF Research Database (Denmark)

    Thomsen, Jon Juel

    About this textbook An ideal text for students that ties together classical and modern topics of advanced vibration analysis in an interesting and lucid manner. It provides students with a background in elementary vibrations with the tools necessary for understanding and analyzing more complex...... dynamical phenomena that can be encountered in engineering and scientific practice. It progresses steadily from linear vibration theory over various levels of nonlinearity to bifurcation analysis, global dynamics and chaotic vibrations. It trains the student to analyze simple models, recognize nonlinear...... phenomena and work with advanced tools such as perturbation analysis and bifurcation analysis. Explaining theory in terms of relevant examples from real systems, this book is user-friendly and meets the increasing interest in non-linear dynamics in mechanical/structural engineering and applied mathematics...

  7. On Ultrafast Time-Domain TeraHertz Spectroscopy in the Condensed Phase: Linear Spectroscopic Measurements of Hydrogen-Bond Dynamics of Astrochemical Ice Analogs and Nonlinear TeraHertz Kerr Effect Measurements of Vibrational Quantum Beats (United States)

    Allodi, Marco A.

    . We tentatively observe a new feature in both amorphous solid water and crystalline water at 33 wavenumbers (1 THz). In addition, our studies of mixed and layered ices show how it is possible to identify the location of carbon dioxide as it segregates within the ice by observing its effect on the THz spectrum of water ice. The THz spectra of mixed and layered ices are further analyzed by fitting their spectra features to those of pure amorphous solid water and crystalline water ice to quantify the effects of temperature changes on structure. From the results of this work, it appears that THz spectroscopy is potentially well suited to study thermal transformations within the ice. To advance the study of liquids with THz spectroscopy, we developed a new ultrafast nonlinear THz spectroscopic technique: heterodyne-detected, ultrafast THz Kerr effect (TKE) spectroscopy. We implemented a heterodyne-detection scheme into a TKE spectrometer that uses a stilbazoium-based THz emitter, 4-N,N-dimethylamino-4-N-methyl-stilbazolium 2,4,6-trimethylbenzenesulfonate (DSTMS), and high numerical aperture optics which generates THz electric field in excess of 300 kV/cm, in the sample. This allows us to report the first measurement of quantum beats at terahertz (THz) frequencies that result from vibrational coherences initiated by the nonlinear, dipolar interaction of a broadband, high-energy, (sub)picosecond THz pulse with the sample. Our instrument improves on both the frequency coverage, and sensitivity previously reported; it also ensures a backgroundless measurement of the THz Kerr effect in pure liquids. For liquid diiodomethane, we observe a quantum beat at 3.66 THz (122 wavenumbers), in exact agreement with the fundamental transition frequency of the lowest energy vibration of the molecule. This result provides new insight into dipolar vs. Raman selection rules at terahertz frequencies. To conclude we discuss future directions for the nonlinear THz spectroscopy in the Blake lab

  8. Fundamental spectroscopic studies of carbenes and hydrocarbon radicals

    Energy Technology Data Exchange (ETDEWEB)

    Gottlieb, C.A.; Thaddeus, P. [Harvard Univ., Cambridge, MA (United States)


    Highly reactive carbenes and carbon-chain radicals are studied at millimeter wavelengths by observing their rotational spectra. The purpose is to provide definitive spectroscopic identification, accurate spectroscopic constants in the lowest vibrational states, and reliable structures of the key intermediates in reactions leading to aromatic hydrocarbons and soot particles in combustion.

  9. The metal-tool contact friction at the ultrasonic vibration drawing of ball-bearing steel wires

    Directory of Open Access Journals (Sweden)

    Susan, Mihai


    Full Text Available The friction reversion mechanism during the ultrasonic vibration drawing (UVD of wires has been detailed for the case when the die is located at the oscillation maxima of the waves and actuated parallel to the friction force direction. The decrease of the drawing force for the UVD technology as compared to classical drawing has been explained by means of the intermittent contact in the metal-die forming area. A relationship has been derived for the UVD friction coefficient, μUS that allowed the analytical determination of the drawing force. In the case of the Romanian RUL 1V (AISI 52100 ball bearing steel wires, a good agreement has been found between the analytical and the experimental values of the drawing forces that have decreased, as compared to classical drawing, by more than 5 % for drawing rates lower than 0.66m/s.

    Se hace un análisis pormenorizado del mecanismo de reversión de la fricción al estirado por vibraciones ultrasonoras (EVU de los alambres, para el caso en que la trefiladora está ubicada en los máximos de oscilación de las ondas y activada paralelamente a la dirección de estirado. La disminución de la fuerza de estirado para la tecnología EVU en comparación con el estirado clásico, se ha explicado a través del contacto intermitente en el área de deformación metal-herramienta. Se halló una relación para el coeficiente de fricción EVU, μUS que permitió la determinación analítica de la fuerza de estirado. En el caso de los alambres de acero rumano de rodamientos RUL 1V (AISI 52100 se encontró una justa concordancia entre los valores analítico y experimental de la fuerza de estirado que, en comparación con los de estirado clásico, se encontraron disminuidos en más de un 5 % para velocidades de estirado menores de 0,66m/s.

  10. Vibrational and theoretical study of selected diacetylenes. (United States)

    Roman, Maciej; Baranska, Malgorzata


    Six commonly used disubstituted diacetylenes with short side-chains (RCCCCR, where R=CH2OH, CH2OPh, C(CH3)2OH, C(CH3)3, Si(CH3)3, and Ph) were analyzed using vibrational spectroscopy and quantum-chemical calculations to shed new light on structural and spectroscopic properties of these compounds. Prior to that the conformational analysis of diacetylenes was performed to search the Potential Energy Surface for low-energy minima. Theoretical investigations were followed by the potential energy distribution (PED) analysis to gain deeper insight into FT-Raman and FT-IR spectra that, in some cases, were recorded for the first time for the studied compounds. The analysis was focused mainly on spectral features of the diacetylene system sensitive to the substitution. Shifts of the characteristic bands and changes in bond lengths were observed when changing the substituent. Furthermore, Fermi resonance was observed in the vibrational spectra of some diacetylenes. FT-IR spectra were measured by using two methods, i.e. transmission (with KBr substrate) and Attenuated Total Reflection (ATR), showing the latter adequate and fast tool for IR measurements of diacetylenes. Additionally, Surface Enhanced Raman Spectroscopy (SERS) was applied for phenyl derivative for the first time to study its interaction with metallic nanoparticles that seems to be perpendicular. Copyright © 2013 Elsevier B.V. All rights reserved.

  11. Spectroscopic data

    CERN Document Server

    Melzer, J


    During the preparation of this compilation, many people contributed; the compilers wish to thank all of them. In particular they appreciate the efforts of V. Gilbertson, the manuscript typist, and those of K. C. Bregand, J. A. Kiley, and W. H. McPherson, who gave editorial assistance. They would like to thank Dr. J. R. Schwartz for his cooperation and encouragement. In addition, they extend their grati­ tude to Dr. L. Wilson of the Air Force Weapons Laboratory, who gave the initial impetus to this project. v Contents I. I ntroduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 . . . . . . . . . . . . . . . . 11. Organization ofthe Spectroscopic Table. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Methods of Production and Experimental Technique . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Band Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2...

  12. The Astrophysical Weeds: Rotational Transitions in Excited Vibrational States (United States)

    Alonso, José L.; Kolesniková, Lucie; Alonso, Elena R.; Mata, Santiago


    The number of unidentified lines in the millimeter and submillimeter wave surveys of the interstellar medium has grown rapidly. The major contributions are due to rotational transitions in excited vibrational states of a relatively few molecules that are called the astrophysical weeds. necessary data to deal with spectral lines from astrophysical weeds species can be obtained from detailed laboratory rotational measurements in the microwave and millimeter wave region. A general procedure is being used at Valladolid combining different time and/or frequency domain spectroscopic tools of varying importance for providing the precise set of spectroscopic constants that could be used to search for this species in the ISM. This is illustrated in the present contribution through its application to several significant examples. Fortman, S. M., Medvedev, I. R., Neese, C.F., & De Lucia, F.C. 2010, ApJ,725, 1682 Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile, L. Kolesniková, E. R. Alonso, S. Mata, and J. L. Alonso, The Astrophysical Journal Supplement Series 2017, (in press).

  13. Effect of shelf aging on vibration transmissibility of anti-vibration gloves. (United States)

    Shibata, Nobuyuki


    Anti-vibration gloves have been used in real workplaces to reduce vibration transmitted through hand-held power tools to the hand. Generally materials used for vibration attenuation in gloves are resilient materials composed of certain synthetic and/or composite polymers. The mechanical characteristics of the resilient materials used in anti-vibration gloves are prone to be influenced by environmental conditions such as temperature, humidity, and photo-irradiation, which cause material degradation and aging. This study focused on the influence of shelf aging on the vibration attenuation performance of air-packaged anti-vibration gloves following 2 years of shelf aging. Effects of shelf aging on the vibration attenuation performance of anti-vibration gloves were examined according to the Japan industrial standard JIS T8114 test protocol. The findings indicate that shelf aging induces the reduction of vibration attenuation performance in air-packaged anti-vibration gloves.

  14. Monitoring vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Tiryaki, B. [Hacettepe University (Turkey). Dept. of Mining Engineering


    The paper examines the prediction and optimisation of machine vibrations in longwall shearers. Underground studies were carried out at the Middle Anatolian Lignite Mine, between 1993 and 1997. Several shearer drums with different pick lacing arrangements were designed and tested on double-ended ranging longwall shearers employed at the mine. A computer program called the Vibration Analysis Program (VAP) was developed for analysing machine vibrations in longwall shearers. Shearer drums that were tested underground, as well as some provided by leading manufacturers, were analyzed using these programs. The results of the experiments and computer analyses are given in the article. 4 refs., 9 figs.

  15. Spectroscopic Studies of Molecular Systems relevant in Astrobiology (United States)

    Fornaro, Teresa


    In the Astrobiology context, the study of the physico-chemical interactions involving "building blocks of life" in plausible prebiotic and space-like conditions is fundamental to shed light on the processes that led to emergence of life on Earth as well as to molecular chemical evolution in space. In this PhD Thesis, such issues have been addressed both experimentally and computationally by employing vibrational spectroscopy, which has shown to be an effective tool to investigate the variety of intermolecular interactions that play a key role in self-assembling mechanisms of nucleic acid components and their binding to mineral surfaces. In particular, in order to dissect the contributions of the different interactions to the overall spectroscopic signals and shed light on the intricate experimental data, feasible computational protocols have been developed for the characterization of the spectroscopic properties of such complex systems. This study has been carried out through a multi-step strategy, starting the investigation from the spectroscopic properties of the isolated nucleobases, then studying the perturbation induced by the interaction with another molecule (molecular dimers), towards condensed phases like the molecular solid, up to the case of nucleic acid components adsorbed on minerals. A proper modeling of these weakly bound molecular systems has required, firstly, a validation of dispersion-corrected Density Functional Theory methods for simulating anharmonic vibrational properties. The isolated nucleobases and some of their dimers have been used as benchmark set for identifying a general, reliable and effective computational procedure based on fully anharmonic quantum mechanical computations of the vibrational wavenumbers and infrared intensities within the generalized second order vibrational perturbation theory (GVPT2) approach, combined with the cost-effective dispersion-corrected density functional B3LYP-D3, in conjunction with basis sets of

  16. Vibrational two-dimensional correlation spectroscopy (2DCOS) study of proteins (United States)

    Noda, Isao


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

  17. Vibrational Diver (United States)

    Kozlov, Victor; Ivanova, Alevtina; Schipitsyn, Vitalii; Stambouli, Moncef


    The paper is concerned with dynamics of light solid in cavity with liquid subjected to rotational vibration in the external force field. New vibrational phenomenon - diving of a light cylinder to the cavity bottom is found. The experimental investigation of a horizontal annulus with a partition has shown that under vibration a light body situated in the upper part of the layer is displaced in a threshold manner some distance away from the boundary. In this case the body executes symmetric tangential oscillations. An increase of the vibration intensity leads to a tangential displacement of the body near the external boundary. This displacement is caused by the tangential component of the vibrational lift force, which appears as soon as the oscillations lose symmetry. In this case the trajectory of the body oscillatory motion has the form of a loop. The tangential lift force makes stable the position of the body on the inclined section of the layer and even in its lower part. A theoretical interpretation has been proposed, which explains stabilization of a quasi-equilibrium state of a light body near the cavity bottom in the framework of vibrational hydromechanics.

  18. Real-time detection of doorway states in the intramolecular vibrational energy redistribution of the OH/OD stretch vibration of phenol


    Yamada, Yuji; Mikami, Naohiko; Ebata, Takayuki


    A picosecond time-resolved IR-UV pump-probe spectroscopic study was carried out for the intramolecular vibrational energy redistribution of the OH/OD stretching vibration of isolated phenol and its isotopomers in supersonic beams. The time evolution due to IVR showed a significant isotope effect; the OH stretch vibration showed a single exponential decay and its lifetime is greatly lengthened upon the deuterium substitution of the CH group. The OD stretch vibration exhibited prominent quantum...

  19. Quantum chemical studies on structural, vibrational, nonlinear optical properties and chemical reactivity of indigo carmine dye (United States)

    El-Mansy, M. A. M.


    Structural and vibrational spectroscopic studies were performed on indigo carmine (IC) isomers using FT-IR spectral analysis along with DFT/B3LYP method utilizing Gaussian 09 software. GaussView 5 program has been employed to perform a detailed interpretation of vibrational spectra. Simulation of infrared spectra has led to an excellent overall agreement with the observed spectral patterns. Mulliken population analyses on atomic charges, MEP, HOMO-LUMO, NLO, first order hyperpolarizability and thermodynamic properties have been examined by (DFT/B3LYP) method with the SDD basis set level. Density of state spectra (DOS) were calculated using GaussSum 3 at the same level of theory. Molecular modeling approved that DOS Spectra are the most significant tools for differentiating between two IC isomers so far. Moreover, The IC isomers (cis-isomer) have shown an extended applicability for manufacturing both NLO and photovoltaic devices such as solar cells.

  20. Vibrational spectroscopic characterization of the phosphate mineral phosphophyllite - Zn2Fe(PO4)2·4H2O, from Hagendorf Süd, Germany and in comparison with other zinc phosphates (United States)

    Scholz, Ricardo; Frost, Ray L.; Xi, Yunfei; Graça, Leonardo M.; Lagoeiro, Leonardo; López, Andrés


    This research was undertaken on phosphophyllite sample from the Hagendorf Süd pegmatite, Bavaria, Germany. Chemical analysis was carried out by Scanning Electron Microscope in the EDS mode and indicates a zinc and iron phosphate with partial substitution of manganese, which partially replaced iron. The calculated chemical formula of the studied sample was determined to be: Zn2(Fe0.65, Mn0.35)∑1.00(PO4)2·4(H2O). The intense Raman peak at 995 cm-1 is assigned to the ν1PO43- symmetric stretching mode and the two Raman bands at 1073 and 1135 cm-1 to the ν3PO43- antisymmetric stretching modes. The ν4PO43- bending modes are observed at 505, 571, 592 and 653 cm-1 and the ν2PO43- bending mode at 415 cm-1. The sharp Raman band at 3567 cm-1 attributed to the stretching vibration of OH units brings into question the actual formula of phosphophyllite. Vibrational spectroscopy enables an assessment of the molecular structure of phosphophyllite to be assessed.

  1. Spectroscopic Constants and Vibrational Frequencies for l-C3H+ and Isotopologues from Highly-Accurate Quartic Force Fields: The Detection of l-C3H+ in the Horsehead Nebula PDR Questioned (United States)

    Huang, Xinchuan; Fortenberry, Ryan Clifton; Lee, Timothy J.


    Very recently, molecular rotational transitions observed in the photon-dominated region of the Horsehead nebula have been attributed to l-C3H+. In an effort to corroborate this finding, we employed state-of-the art and proven high-accuracy quantum chemical techniques to compute spectroscopic constants for this cation and its isotopologues. Even though the B rotational constant from the fit of the observed spectrum and our computations agree to within 20 MHz, a typical level of accuracy, the D rotational constant differs by more than 40%, while the H rotational constant differs by three orders of magnitude. With the likely errors in the rotational transition energies resulting from this difference in D on the order of 1 MHz for the lowest observed transition (J = 4 yields 3) and growing as J increases, the assignment of the observed rotational lines from the Horsehead nebula to l-C3H+ is questionable.

  2. Vibrating minds

    CERN Document Server


    Ed Witten is one of the leading scientists in the field of string theory, the theory that describes elementary particles as vibrating strings. This week he leaves CERN after having spent a few months here on sabbatical. His wish is that the LHC will unveil supersymmetry.

  3. Vibrations on board and health effects

    DEFF Research Database (Denmark)

    Jensen, Anker; Jepsen, Jørgen Riis


    for such relation among seafarers except for fishermen, who, however, are also exposed to additional recognised physical risk factors at work. The assessment and reduction of vibrations by naval architects relates to technical implications of this impact for the ships’ construction, but has limited value......There is only limited knowledge of the exposure to vibrations of ships’ crews and their risk of vibration-induced health effects. Exposure to hand-arm vibrations from the use of vibrating tools at sea does not differ from that in the land-based trades. However, in contrast to most other work places...... of the health consequences of whole body vibrations in land-transportation, such exposure at sea may affect ships’ passengers and crews. While the relation of back disorders to high levels of whole body vibration has been demonstrated among e.g. tractor drivers, there are no reported epidemiological evidence...

  4. Particle in a Disk: A Spectroscopic and Computational Laboratory Exercise Studying the Polycyclic Aromatic Hydrocarbon Corannulene (United States)

    Frey, E. Ramsey; Sygula, Andrzej; Hammer, Nathan I.


    This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

  5. Coupled rotor/airframe vibration analysis (United States)

    Sopher, R.; Studwell, R. E.; Cassarino, S.; Kottapalli, S. B. R.


    A coupled rotor/airframe vibration analysis developed as a design tool for predicting helicopter vibrations and a research tool to quantify the effects of structural properties, aerodynamic interactions, and vibration reduction devices on vehicle vibration levels is described. The analysis consists of a base program utilizing an impedance matching technique to represent the coupled rotor/airframe dynamics of the system supported by inputs from several external programs supplying sophisticated rotor and airframe aerodynamic and structural dynamic representation. The theoretical background, computer program capabilities and limited correlation results are presented in this report. Correlation results using scale model wind tunnel results show that the analysis can adequately predict trends of vibration variations with airspeed and higher harmonic control effects. Predictions of absolute values of vibration levels were found to be very sensitive to modal characteristics and results were not representative of measured values.

  6. Vibrational Spectroscopy of Chromatographic Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Jeanne E. Pemberton


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

  7. Surface force and vibrational spectroscopic analyses of interfacial water molecules in the vicinity of methoxy-tri(ethylene glycol)-terminated monolayers: mechanisms underlying the effect of lateral packing density on bioinertness. (United States)

    Sekine, Taito; Asatyas, Syifa; Sato, Chikako; Morita, Shigeaki; Tanaka, Masaru; Hayashi, Tomohiro

    Unequivocal dependence of bioinertness of self-assembled monolayers of methoxy-tri(ethylene glycol)-terminated alkanethiol (EG3-OMe SAMs) on their packing density has been a mystery for more than two decades. We tackled this long-standing question by performing surface force and surface-enhanced infrared absorption (SEIRA) spectroscopic measurements. Our surface force measurements revealed a physical barrier of interfacial water in the vicinity of the Au-supported EG3-OMe SAM (low packing density), whereas the Ag-supported one (high packing density) did not possess such interfacial water. In addition, the results of SEIRA measurements clearly exhibited that hydrogen bonding states of the interfacial water differ depending on the substrates. We also characterized the bioinertness of these SAMs by protein adsorption tests and adhesion assays of platelet and human umbilical vein endothelial cells. The hydrogen bonding states of the interfacial water and water-induced interaction clearly correlated with the bioinertness of the SAMs, suggesting that the interfacial water plays an important role determining the interaction of the SAMs with biomolecules and cells.

  8. Molecular structure, vibrational spectroscopic, first order hyperpolarizability and HOMO-LUMO studies of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. (United States)

    Ramalingam, M; Sethuraman, V; Sundaraganesan, N


    The FT-IR and FT-Raman spectra of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (7AVCA) were recorded in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers were carried out by ab initio HF and density functional theoretical methods invoking 6-311G(d,p) basis set. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The electric dipole moment (μ) and the first order hyperpolarizability (β0) values have been computed quantum mechanically. The calculated results show that 7AVCA may have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the FT-IR and FT-Raman spectra of 7AVCA is reported. The theoretical IR and Raman spectra of 7AVCA have also been constructed. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. Copyright © 2010 Elsevier B.V. All rights reserved.

  9. Spectroscopic investigation, vibrational assignments, Fukui functions, HOMO-LUMO, MEP and molecular docking evaluation of 4 - [(3, 4 - dichlorophenyl) amino] 2 - methylidene 4 - oxo butanoic acid by DFT method (United States)

    Vanasundari, K.; Balachandran, V.; Kavimani, M.; Narayana, B.


    The experimental FT-IR and FT-Raman spectra of 4 - [(3, 4 -dichlorophenyl) amino] 2 - methylidene 4 - oxo butanoic acid (DMOA) has been recorded. Quantum chemical calculations of geometry and vibrational wavenumbers of the title compound are carried out theoretically and were compared with the experimental results. NBO analysis, HOMO-LUMO, hardness, softness, first hyperpolarizability and molecular electrostatic potential results are also reported. The negative regions of the MEP are related to electrophilic reactivity and the positive regions to nucleophilic reactivity, as shown in the MEP plot and the title compound has several possible sites. Natural bonding orbital (NBO) assessment was completed with a reason to clarify charge transfer, inter hybridization and delocalization of electron density within the molecule. A computation of the first hyperpolarizability of the compound indicates that this class of substituted butanoic acid may be a good candidate as an NLO material. The study is extended to calculate the binding energy of the title compound with suitable protein by Autodock software. The RDG scatter graphs and the RDG gradient isosurface further illustrate that the interactions between DMOA belong to the van der Waals interactions.

  10. Analysis of solid-state transformations of pharmaceutical compounds using vibrational spectroscopy

    DEFF Research Database (Denmark)

    Heinz, Andrea; Strachan, Clare J; Gordon, Keith C


    pharmaceutical ingredient can significantly influence its processing behaviour, including powder flow and compressibility, and biopharmaceutical properties such as solubility, dissolution rate and bioavailability. KEY FINDINGS: Vibrational spectroscopic techniques such as infrared, near-infrared, Raman and, most...

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  12. Urban vibrations

    DEFF Research Database (Denmark)

    Morrison, Ann; Knudsen, L.; Andersen, Hans Jørgen


      lab   studies   in   that   we   found   a   decreased   detection   rate   in   busy   environments.   Here   we   test   with   a   much   larger   sample   and   age   range,   and   contribute   with   the   first   vibration  sensitivity  testing  outside  the  lab  in  an  urban   public...

  13. Data Management Techniques for Blade Vibration Analysis

    Directory of Open Access Journals (Sweden)

    Przysowa Radosław


    Full Text Available Well-designed procedures are required to handle large amounts of data, generated by complex measurement systems used in engine tests. The paper presents selected methodologies and software tools for characterisation and monitoring of blade vibration. Common file formats and data structures as well as methods to process and visualise tip-timing data are discussed. Report Generation Framework (RGF developed in Python is demonstrated as a flexible tool for processing and publishing blade vibration results.

  14. Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool. (United States)

    Licari, Daniele; Baiardi, Alberto; Biczysko, Malgorzata; Egidi, Franco; Latouche, Camille; Barone, Vincenzo


    This article presents the setup and implementation of a graphical user interface (VMS-Draw) for a virtual multifrequency spectrometer. Special attention is paid to ease of use, generality and robustness for a panel of spectroscopic techniques and quantum mechanical approaches. Depending on the kind of data to be analyzed, VMS-Draw produces different types of graphical representations, including two-dimensional or three-dimesional (3D) plots, bar charts, or heat maps. Among other integrated features, one may quote the convolution of stick spectra to obtain realistic line-shapes. It is also possible to analyze and visualize, together with the structure, the molecular orbitals and/or the vibrational motions of molecular systems thanks to 3D interactive tools. On these grounds, VMS-Draw could represent a useful additional tool for spectroscopic studies integrating measurements and computer simulations. Copyright © 2014 Wiley Periodicals, Inc.

  15. Nanoantenna-Enhanced Infrared Spectroscopic Chemical Imaging. (United States)

    Kühner, Lucca; Hentschel, Mario; Zschieschang, Ute; Klauk, Hagen; Vogt, Jochen; Huck, Christian; Giessen, Harald; Neubrech, Frank


    Spectroscopic infrared chemical imaging is ideally suited for label-free and spatially resolved characterization of molecular species, but often suffers from low infrared absorption cross sections. Here, we overcome this limitation by utilizing confined electromagnetic near-fields of resonantly excited plasmonic nanoantennas, which enhance the molecular absorption by orders of magnitude. In the experiments, we evaporate microstructured chemical patterns of C60 and pentacene with nanometer thickness on top of homogeneous arrays of tailored nanoantennas. Broadband mid-infrared spectra containing plasmonic and vibrational information were acquired with diffraction-limited resolution using a two-dimensional focal plane array detector. Evaluating the enhanced infrared absorption at the respective frequencies, spatially resolved chemical images were obtained. In these chemical images, the microstructured chemical patterns are only visible if nanoantennas are used. This confirms the superior performance of our approach over conventional spectroscopic infrared imaging. In addition to the improved sensitivity, our technique provides chemical selectivity, which would not be available with plasmonic imaging that is based on refractive index sensing. To extend the accessible spectral bandwidth of nanoantenna-enhanced spectroscopic imaging, we employed nanostructures with dual-band resonances, providing broadband plasmonic enhancement and sensitivity. Our results demonstrate the potential of nanoantenna-enhanced spectroscopic infrared chemical imaging for spatially resolved characterization of organic layers with thicknesses of several nanometers. This is of potential interest for medical applications which are currently hampered by state-of-art infrared techniques, e.g., for distinguishing cancerous from healthy tissues.

  16. Infrared spectroscopy and spectroscopic imaging in forensic science. (United States)

    Ewing, Andrew V; Kazarian, Sergei G


    Infrared spectroscopy and spectroscopic imaging, are robust, label free and inherently non-destructive methods with a high chemical specificity and sensitivity that are frequently employed in forensic science research and practices. This review aims to discuss the applications and recent developments of these methodologies in this field. Furthermore, the use of recently emerged Fourier transform infrared (FT-IR) spectroscopic imaging in transmission, external reflection and Attenuated Total Reflection (ATR) modes are summarised with relevance and potential for forensic science applications. This spectroscopic imaging approach provides the opportunity to obtain the chemical composition of fingermarks and information about possible contaminants deposited at a crime scene. Research that demonstrates the great potential of these techniques for analysis of fingerprint residues, explosive materials and counterfeit drugs will be reviewed. The implications of this research for the examination of different materials are considered, along with an outlook of possible future research avenues for the application of vibrational spectroscopic methods to the analysis of forensic samples.

  17. Stroboscopic shearography for vibration analysis (United States)

    Steinchen, Wolfgang; Kupfer, Gerhard; Maeckel, Peter; Voessing, Frank


    Digital Shearography, a laser interferometric technique in conjunction with the digital image processing, has the potential for vibration analysis due to its simple optical system and insensitivity against small rigid body motions. This paper will focus on its recent developments for vibration analysis and for nondestructive testing (NDT) by dynamic (harmonical) excitation. With the introduction of real time observation using automatically refreshing reference frame, both small and large rigid body motions are greatly suppressed. The development of a smaller and more mobile measuring device in conjunction with a user guided comfortable program Shearwin enables the digital shearography to be applied easily as an industrial online testing tool.

  18. Spectroscopic analysis and control (United States)

    Tate; , James D.; Reed, Christopher J.; Domke, Christopher H.; Le, Linh; Seasholtz, Mary Beth; Weber, Andy; Lipp, Charles


    Apparatus for spectroscopic analysis which includes a tunable diode laser spectrometer having a digital output signal and a digital computer for receiving the digital output signal from the spectrometer, the digital computer programmed to process the digital output signal using a multivariate regression algorithm. In addition, a spectroscopic method of analysis using such apparatus. Finally, a method for controlling an ethylene cracker hydrogenator.

  19. Theory of vibration protection

    CERN Document Server

    Karnovsky, Igor A


    This text is an advancement of the theory of vibration protection of mechanical systems with lumped and distributed parameters. The book offers various concepts and methods of solving vibration protection problems, discusses the advantages and disadvantages of different methods, and the fields of their effective applications. Fundamental approaches of vibration protection, which are considered in this book, are the passive, parametric and optimal active vibration protection. The passive vibration protection is based on vibration isolation, vibration damping and dynamic absorbers. Parametric vibration protection theory is based on the Shchipanov-Luzin invariance principle. Optimal active vibration protection theory is based on the Pontryagin principle and the Krein moment method. The book also contains special topics such as suppression of vibrations at the source of their occurrence and the harmful influence of vibrations on humans. Numerous examples, which illustrate the theoretical ideas of each chapter, ar...

  20. Vibrational Stark Effect of the Electric-Field Reporter 4-Mercaptobenzonitrile as a Tool for Investigating Electrostatics at Electrode/SAM/Solution Interfaces

    Directory of Open Access Journals (Sweden)

    Peter Hildebrandt


    Full Text Available 4-mercaptobenzonitrile (MBN in self-assembled monolayers (SAMs on Au and Ag electrodes was studied by surface enhanced infrared absorption and Raman spectroscopy, to correlate the nitrile stretching frequency with the local electric field exploiting the vibrational Stark effect (VSE. Using MBN SAMs in different metal/SAM interfaces, we sorted out the main factors controlling the nitrile stretching frequency, which comprise, in addition to external electric fields, the metal-MBN bond, the surface potential, and hydrogen bond interactions. On the basis of the linear relationships between the nitrile stretching and the electrode potential, an electrostatic description of the interfacial potential distribution is presented that allows for determining the electric field strengths on the SAM surface, as well as the effective potential of zero-charge of the SAM-coated metal. Comparing this latter quantity with calculated values derived from literature data, we note a very good agreement for Au/MBN but distinct deviations for Ag/MBN which may reflect either the approximations and simplifications of the model or the uncertainty in reported structural parameters for Ag/MBN. The present electrostatic model consistently explains the electric field strengths for MBN SAMs on Ag and Au as well as for thiophenol and mercaptohexanoic acid SAMs with MBN incorporated as a VSE reporter.

  1. Conformational and vibrational reassessment of solid paracetamol (United States)

    Amado, Ana M.; Azevedo, Celeste; Ribeiro-Claro, Paulo J. A.


    This work provides an answer to the urge for a more detailed and accurate knowledge of the vibrational spectrum of the widely used analgesic/antipyretic drug commonly known as paracetamol. A comprehensive spectroscopic analysis - including infrared, Raman, and inelastic neutron scattering (INS) - is combined with a computational approach which takes account for the effects of intermolecular interactions in the solid state. This allows a full reassessment of the vibrational assignments for Paracetamol, thus preventing the propagation of incorrect data analysis and misassignments already found in the literature. In particular, the vibrational modes involving the hydrogen-bonded Nsbnd H and Osbnd H groups are correctly reallocated to bands shifted by up to 300 cm- 1 relatively to previous assignments.

  2. Detection of carotenoids in psychrotrophic bacteria by spectroscopic approach

    Directory of Open Access Journals (Sweden)

    Kirti Kushwaha


    Full Text Available The combination of Raman and Infrared spectroscopic signatures were used to find the different vibrational modes of individual carotenoid as their spectral fingerprint. Both have been previously demonstrated to be highly useful methodology for the identification and/or typing of microorganisms. In this study, we set out to evaluate whether these technologies could be applied to detect the presence of carotenoids in psychrotrophic bacterial isolates. FTIR and Raman spectra of four psychrotrophic bacteria viz. Kocuria rosea, K. turfanensis, Sanguibacter suarezii and Planococcus maritimus were examined during the investigation. FTIR spectra bands at 1653-1661cm-1 in different samples were assigned as part of chlorophyll, 1424-1426 cm-1 as -C-H- (CH2 bending vibration from methylene of carotenoids or lycopene, 1366-1367 cm-1 band as the -ionone ring of β-carotene due to the C-H, (–CH3 symmetrical bending. Interestingly, Raman spectra revealed intense Raman bands in the range of 1511-1530, 1153-1159 and 1003-1010 cm-1 representing bacterial carotenoids. We hypothesize the biosynthesis of carotenoid as adaptive strategy to cope up inhospitable cold environments of Leh and Ladakh. The strong, scattering bands by different isolates attributable to ν(C=C phase stretching, ν(C-C and δ(C-CH3 methyl components systems, which could be probably membrane-associated C50 carotenoids. Their high intensities are due to resonance enhancement. It can be concluded that Raman spectroscopy is a sensitive and convenient detection tool for typing of the bacterial biomarkers with less time consumption.

  3. Sensing site-specific structural characteristics and chirality using vibrational circular dichroism of isotope labeled peptides. (United States)

    Keiderling, Timothy A


    Isotope labeling has a long history in chemistry as a tool for probing structure, offering enhanced sensitivity, or enabling site selection with a wide range of spectroscopic tools. Chirality sensitive methods such as electronic circular dichroism are global structural tools and have intrinsically low resolution. Consequently, they are generally insensitive to modifications to enhance site selectivity. The use of isotope labeling to modify vibrational spectra with unique resolvable frequency shifts can provide useful site-specific sensitivity, and these methods have been recently more widely expanded in biopolymer studies. While the spectral shifts resulting from changes in isotopic mass can provide resolution of modes from specific parts of the molecule and can allow detection of local change in structure with perturbation, these shifts alone do not directly indicate structure or chirality. With vibrational circular dichroism (VCD), the shifted bands and their resultant sign patterns can be used to indicate local conformations in labeled biopolymers, particularly if multiple labels are used and if their coupling is theoretically modeled. This mini-review discusses selected examples of the use of labeling specific amides in peptides to develop local structural insight with VCD spectra. © 2017 Wiley Periodicals, Inc.

  4. Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations (United States)

    Carr, J. K.; Zabuga, A. V.; Roy, S.; Rizzo, T. R.; Skinner, J. L.


    The spectroscopy of amide I vibrations has become a powerful tool for exploring protein structure and dynamics. To help with spectral interpretation, it is often useful to perform molecular dynamics (MD) simulations. To connect spectroscopic experiments to simulations in an efficient manner, several researchers have proposed “maps,” which relate observables in classical MD simulations to quantum spectroscopic variables. It can be difficult to discern whether errors in the theoretical results (compared to experiment) arise from inaccuracies in the MD trajectories or in the maps themselves. In this work, we evaluate spectroscopic maps independently from MD simulations by comparing experimental and theoretical spectra for a single conformation of the α-helical model peptide Ac-Phe-(Ala)5-Lys-H+ in the gas phase. Conformation-specific experimental spectra are obtained for the unlabeled peptide and for several singly and doubly 13C-labeled variants using infrared-ultraviolet double-resonance spectroscopy, and these spectra are found to be well-modeled by density functional theory (DFT) calculations at the B3LYP/6-31G** level. We then compare DFT results for the deuterated and 13C18O-labeled peptide with those from spectroscopic maps developed and used previously by the Skinner group. We find that the maps are typically accurate to within a few cm−1 for both frequencies and couplings, having larger errors only for the frequencies of terminal amides. PMID:24929378

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

    DEFF Research Database (Denmark)

    Eskildsen, Carl Emil Aae

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

  6. Spectroscopic Dosimeter Project (United States)

    National Aeronautics and Space Administration — Analysis of Phase I test data demonstrates that the Photogenics Spectroscopic Dosimeter will detect neutron energies from 0.8 up to 600 MeV. The detector...

  7. FEM Updating of Tall Buildings using Ambient Vibration Data

    DEFF Research Database (Denmark)

    Ventura, C. E.; Lord, J. F.; Turek, M.


    Ambient vibration testing is the most economical non-destructive testing method to acquire vibration data from large civil engineering structures. The purpose of this paper is to demonstrate how ambient vibration Modal Identification techniques can be effectively used with Model Updating tools...... and the corresponding mode shapes. The degree of torsional coupling between the modes was also investigated. The modal identification results obtained from ambient vibration measurements of each building were used to update a finite element model of the structure. The starting model of each structure was developed from...... an ambient vibration modal identification....

  8. 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.


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


    Directory of Open Access Journals (Sweden)

    Murat Aydın


    Full Text Available Vibration damping and sound insulation are essential for all vehicles. Because moving parts and external factors such as wind, tracks, etc. can cause vibration and noise. Wave which is a dynamic force, drive system and HVAC systems are the main vibration and noise generators in a vessel. These all can affect comfort level on board yachts. Different types of isolators and absorbers such as sylomer®, cork panels, etc. are used to reduce these effects. Comfort level on board yachts can be increased using these types of materials. Otherwise, discomfort of passenger and crew may increase. These materials not only reduce structure-borne and air-borne noise and vibrations from waves, air, engines, pumps, generators and HVAC systems but also protect vibration sensitive interior or fittings. Noise and vibration evaluation is an important issue for this reason. And, measurement tools must be used not only to minimize this problem but also fulfill the regulations such as “comfort class”. Besides, providing quiet and low vibration increases the costs too. From this point of view, this study aims to explain clearly how noise and vibration damping can be done in a yacht.

  10. Brain palpation from physiological vibrations using MRI


    Zorgani, Ali; Souchon, Rémi; Dinh, Au-Hoang; Chapelon, Jean-Yves; Ménager, Jean-Michel; Lounis, Samir; Rouvière, Olivier; Catheline, Stefan


    It is commonly supposed that noise obscures but does not contain useful information. However, in wave physics and especially, seismology, scientists developed some tools known as “noise correlation” to extract useful information and construct images from the random vibrations of a medium. Living tissues are full of unexploited vibrations as well. In this manuscript, we show that noise correlation techniques in the brain using MRI can conduct to a tomography related to the stiffness that physi...


    Energy Technology Data Exchange (ETDEWEB)

    Martin E. Cobern


    The deep hard rock drilling environment induces severe vibrations into the drillstring, which can cause reduced rates of penetration (ROP) and premature failure of the equipment. The only current means of controlling vibration under varying conditions is to change either the rotary speed or the weight-on-bit (WOB). These changes often reduce drilling efficiency. Conventional shock subs are useful in some situations, but often exacerbate the problems. The objective of this project is development of a unique system to monitor and control drilling vibrations in a ''smart'' drilling system. This system has two primary elements: (1) The first is an active vibration damper (AVD) to minimize harmful axial, lateral and torsional vibrations. The hardness of this damper will be continuously adjusted using a robust, fast-acting and reliable unique technology. (2) The second is a real-time system to monitor drillstring vibration, and related parameters. This monitor adjusts the damper according to local conditions. In some configurations, it may also send diagnostic information to the surface via real-time telemetry. The AVD is implemented in a configuration using magnetorheological (MR) fluid. By applying a current to the magnetic coils in the damper, the viscosity of the fluid can be changed rapidly, thereby altering the damping coefficient in response to the measured motion of the tool. Phase I of this program entailed modeling and design of the necessary subsystems and design, manufacture and test of a full laboratory prototype. Phase I of the project was completed by the revised end date of May 31, 2004. The objectives of this phase were met, and all prerequisites for Phase II have been completed.


    Energy Technology Data Exchange (ETDEWEB)

    Martin E. Cobern


    The deep hard rock drilling environment induces severe vibrations into the drillstring, which can cause reduced rates of penetration (ROP) and premature failure of the equipment. The only current means of controlling vibration under varying conditions is to change either the rotary speed or the weight-on-bit (WOB). These changes often reduce drilling efficiency. Conventional shock subs are useful in some situations, but often exacerbate the problems. The objective of this project is development of a unique system to monitor and control drilling vibrations in a ''smart'' drilling system. This system has two primary elements: (1) The first is an active vibration damper (AVD) to minimize harmful axial, lateral and torsional vibrations. The hardness of this damper will be continuously adjusted using a robust, fast-acting and reliable unique technology. (2) The second is a real-time system to monitor drillstring vibration, and related parameters. This monitor adjusts the damper according to local conditions. In some configurations, it may also send diagnostic information to the surface via real-time telemetry. The AVD is implemented in a configuration using magnetorheological (MR) fluid. By applying a current to the magnetic coils in the damper, the viscosity of the fluid can be changed rapidly, thereby altering the damping coefficient in response to the measured motion of the tool. Phase I of this program entailed modeling and design of the necessary subsystems and design, manufacture and test of a full laboratory prototype. Phase I of the project was completed by the revised end date of May 31, 2004. The objectives of this phase were met, and all prerequisites for Phase II have been completed. The month of June, 2004 was primarily occupied with the writing of the Phase I Final Report, the sole deliverable of Phase I, which will be submitted in the next quarter. Redesign of the laboratory prototype and design of the downhole (Phase II) prototype was

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

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Michael C.; Weber, J. Mathias, E-mail: [JILA, University of Colorado at Boulder, 440 UCB, Boulder, Colorado 80309-0440 (United States); Department of Chemistry and Biochemistry, University of Colorado at Boulder, 215UCB, Boulder, Colorado 80309-0215 (United States); Baraban, Joshua H. [Department of Chemistry and Biochemistry, University of Colorado at Boulder, 215UCB, Boulder, Colorado 80309-0215 (United States); Matthews, Devin A. [Institute for Computational Engineering and Science, University of Texas at Austin, 201 E. 24th St., Austin, Texas 78712 (United States); Stanton, John F. [Department of Chemistry and Biochemistry, University of Texas at Austin, 1 University Station A5300, Austin, Texas 78712-0165 (United States)


    We report infrared spectra of nitromethane anion, CH{sub 3}NO{sub 2}{sup −}, in the region 700–2150 cm{sup −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.

  14. nmr spectroscopic study and dft calculations of vibrational analyses ...

    African Journals Online (AJOL)

    Preferred Customer

    ANALYSES, GIAO NMR SHIELDINGS AND 1JCH, 1JCC SPIN-SPIN COUPLING. CONSTANTS ... proton coupled and uncoupled 13C, 15N, DEPT, COSY, HETCOR, INADEQUATE NMR spectra and the magnitude ... methodology an interesting variety of spin-spin coupling constants can be calculated with good accuracy in ...

  15. Spectroscopic and Vibrational Energy Transfer Studies in Molecular Bromine (United States)


    total removal from state p as defined in Eq (28). Using the relationships just described, Eq (29) can be rewritten as dxp/dt = -(1/TTR (p)) xp + kpop Y...dt = -(1/tR (p)) xp + kpop Y exp(-t/CR(po)) (31) The solution for this equation is xP(t)- (p))_-T YJ x (32) [exp(-t/tTR (po)) - exp(-t/rTR (P

  16. Spectrochemistry of Solutions: A Vibrational Spectroscopic Study of ...

    African Journals Online (AJOL)

    Ion pairing and upper stage transition of magnesium (II) and calcium (II) with thiocyanate ion has been studied by Infrared and Raman spectroscopy. A complete picture of species present in thiocyanate solutions has been established. The spectral profile consists of five thiocyanate species namely; a triple-ion, [SCN - M ...

  17. Vibration for Pain Reduction in a Plastic Surgery Clinic. (United States)

    Eichhorn, Mitchell George; Karadsheh, Murad Jehad; Krebiehl, Johanna Ruth; Ford, Dawn Marie; Ford, Ronald D


    Patients can experience significant pain during routine procedures in the plastic surgery clinic. Methods for clinical pain reduction are often impractical, time-consuming, or ineffective. Vibration is a safe, inexpensive, and highly applicable modality for pain reduction that can be readily utilized for a wide variety of procedures. This study evaluated the use of vibration as a viable pain-reduction strategy in the clinical plastic surgery setting. Patients requiring at least 2 consecutive procedures that are considered painful were enrolled in the study. These included injections, staple removal, and suture removal. In the same patient, one half of the procedures were performed without vibration and the other half with vibration. After completing the procedures, the patients rated their pain with vibration and without vibration. The patient and the researcher also described the experience with a short questionnaire. Twenty-eight patients were enrolled in the study. Patients reported significantly less pain on the Numeric Rating Scale pain scale when vibration was used compared with the control group (p vibration and 1.93 with vibration, and vibration with injections resulted in the greatest improvement. Eighty-six percent of the patients claimed that vibration significantly reduced their pain. Vibration is an effective method of pain reduction. It significantly reduces the pain experienced by patients during minor office procedures. Given its practicality and ease of use, it is a welcome tool in the plastic surgery clinic.

  18. Tunable Passive Vibration Suppressor (United States)

    Boechler, Nicholas (Inventor); Dillon, Robert Peter (Inventor); Daraio, Chiara (Inventor); Davis, Gregory L. (Inventor); Shapiro, Andrew A. (Inventor); Borgonia, John Paul C. (Inventor); Kahn, Daniel Louis (Inventor)


    An apparatus and method for vibration suppression using a granular particle chain. The granular particle chain is statically compressed and the end particles of the chain are attached to a payload and vibration source. The properties of the granular particles along with the amount of static compression are chosen to provide desired filtering of vibrations.

  19. Vibrations and Eigenvalues

    Indian Academy of Sciences (India)

    We make music by causing strings, membranes, or air columns to vibrate. Engineers design safe structures by control- ling vibrations. I will describe to you a very simple vibrating system and the mathematics needed to analyse it. The ideas were born in the work of Joseph-Louis Lagrange (1736–1813), and I begin by quot-.

  20. Energy evaluation of protection effectiveness of anti-vibration gloves. (United States)

    Hermann, Tomasz; Dobry, Marian Witalis


    This article describes an energy method of assessing protection effectiveness of anti-vibration gloves on the human dynamic structure. The study uses dynamic models of the human and the glove specified in Standard No. ISO 10068:2012. The physical models of human-tool systems were developed by combining human physical models with a power tool model. The combined human-tool models were then transformed into mathematical models from which energy models were finally derived. Comparative energy analysis was conducted in the domain of rms powers. The energy models of the human-tool systems were solved using numerical simulation implemented in the MATLAB/Simulink environment. The simulation procedure demonstrated the effectiveness of the anti-vibration glove as a method of protecting human operators of hand-held power tools against vibration. The desirable effect is achieved by lowering the flow of energy in the human-tool system when the anti-vibration glove is employed.

  1. Molecular docking, spectroscopic studies and quantum calculations on nootropic drug. (United States)

    Uma Maheswari, J; Muthu, S; Sundius, Tom


    A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed. Copyright © 2014 Elsevier B.V. All rights reserved.

  2. Structural and spectroscopic studies of surfaces

    CERN Document Server

    Laitenberger, P


    and on a 10ML thick Ar spacer layer, a remarkable substrate dependence is revealed. A new STM-based technique for fabricating simple metal-structures with dimensions in the 10-100nm regime which are partially electrically isolated from their environment was developed in collaboration with Dr. L. A. Silva. This technique employs the STM tip as a mechanical nanofabrication tool to machine gaps into a thin metallic film deposited on an insulating substrate, which laterally confine and electrically isolate the desired metal regions. Several metal structures, such as nanoscale wires and pads, were successfully created. Finally, the conceptual basis and present stage of construction of a new surface analytical tool, the Scanning Probe Energy Loss Spectrometer (SPELS), is discussed. The SPELS offers the exciting prospect of collecting structural as well as spectroscopic information with a spatial resolution of a few nanometres. Once successfully developed, it will be ideally suited for spectroscopic studies of nanos...

  3. Direct quantum mechanical/molecular mechanical simulations of two-dimensional vibrational responses: N-methylacetamide in water

    Energy Technology Data Exchange (ETDEWEB)

    Jeon, Jonggu; Cho, Minhaeng, E-mail: [Department of Chemistry, Korea University, Seoul 136-701 (Korea, Republic of)


    Multidimensional infrared (IR) spectroscopy has emerged as a viable tool to study molecular structure and dynamics in condensed phases, and the third-order vibrational response function is the central quantity underlying various nonlinear IR spectroscopic techniques, such as pump-probe, photon echo and two-dimensional (2D) IR spectroscopy. In this paper, a new computational method is presented that calculates this nonlinear response function in the classical limit from a series of classical molecular dynamics (MD) simulations, employing a quantum mechanical/molecular mechanical (QM/MM) force field. The method relies on the stability matrix formalism where the dipole-dipole quantum mechanical commutators appearing in the exact quantum response function are replaced by the corresponding Poisson brackets. We present the formulation and computational algorithm of the method for both the classical and the QM/MM force fields and apply it to the 2D IR spectroscopy of carbon monoxide (CO) and N-methylacetamide (NMA), each solvated in a water cluster. The conventional classical force field with harmonic bond potentials is shown to be incapable of producing a reliable 2D IR signal because intramolecular vibrational anharmonicity, essential to the production of the nonlinear signal, is absent in such a model. The QM/MM force field, on the other hand, produces distinct 2D spectra for the NMA and CO systems with clear vertical splitting and cross peaks, reflecting the vibrational anharmonicities and the vibrational couplings between the underlying vibrational modes, respectively. In the NMA spectrum, the coupling between the amide I and II modes is also well reproduced. While attaining the converged spectrum is found to be challenging with this method, with an adequate amount of computing it can be straightforwardly applied to new systems containing multiple chromophores with little modeling effort, and therefore it would be useful in understanding the multimode 2D IR spectrum

  4. Simulating electric field interactions with polar molecules using spectroscopic databases. (United States)

    Owens, Alec; Zak, Emil J; Chubb, Katy L; Yurchenko, Sergei N; Tennyson, Jonathan; Yachmenev, Andrey


    Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol project. The external field Hamiltonian is built from the computed ro-vibrational line list of the molecule in question. The Hamiltonian we propose is general and suitable for any polar molecule in the presence of an electric field. By exploiting precomputed data, the often prohibitively expensive computations associated with high accuracy simulations of molecule-field interactions are avoided. Applications to strong terahertz field-induced ro-vibrational dynamics of PH 3 and NH 3 , and spontaneous emission data for optoelectrical Sisyphus cooling of H 2 CO and CH 3 Cl are discussed.

  5. Vibration analysis of cryocoolers (United States)

    Tomaru, Takayuki; Suzuki, Toshikazu; Haruyama, Tomiyoshi; Shintomi, Takakazu; Yamamoto, Akira; Koyama, Tomohiro; Li, Rui


    The vibrations of Gifford-McMahon (GM) and pulse-tube (PT) cryocoolers were measured and analyzed. The vibrations of the cold-stage and cold-head were measured separately to investigate their vibration mechanisms. The measurements were performed while maintaining the thermal conditions of the cryocoolers at a steady state. We found that the vibration of the cold-head for the 4 K PT cryocooler was two orders of magnitude smaller than that of the 4 K GM cryocooler. On the other hand, the vibration of the cold-stages for both cryocoolers was of the same order of magnitude. From a spectral analysis of the vibrations and a simulation, we concluded that the vibration of the cold-stage is caused by an elastic deformation of the pulse tubes (or cylinders) due to the pressure oscillation of the working gas.

  6. Vibration analysis of cryocoolers

    Energy Technology Data Exchange (ETDEWEB)

    Tomaru, Takayuki; Suzuki, Toshikazu; Haruyama, Tomiyoshi; Shintomi, Takakazu; Yamamoto, Akira [High Energy Accelerator Research Organization (KEK), Tsukuba, Ibaraki (Japan); Koyama, Tomohiro; Rui Li [Sumitomo Heavy Industries Ltd., Tokyo (Japan)


    The vibrations of Gifford-McMahon (GM) and pulse-tube (PT) cryocoolers were measured and analyzed. The vibrations of the cold-stage and cold-head were measured separately to investigate their vibration mechanisms. The measurements were performed while maintaining the thermal conditions of the cryocoolers at a steady state. We found that the vibration of the cold-head for the 4 K PT cryocooler was two orders of magnitude smaller than that of the 4 K GM cryocooler. On the other hand, the vibration of the cold-stages for both cryocoolers was of the same order of magnitude. From a spectral analysis of the vibrations and a simulation, we concluded that the vibration of the cold-stage is caused by an elastic deformation of the pulse tubes (or cylinders) due to the pressure oscillation of the working gas. (Author)

  7. Vibration of hydraulic machinery

    CERN Document Server

    Wu, Yulin; Liu, Shuhong; Dou, Hua-Shu; Qian, Zhongdong


    Vibration of Hydraulic Machinery deals with the vibration problem which has significant influence on the safety and reliable operation of hydraulic machinery. It provides new achievements and the latest developments in these areas, even in the basic areas of this subject. The present book covers the fundamentals of mechanical vibration and rotordynamics as well as their main numerical models and analysis methods for the vibration prediction. The mechanical and hydraulic excitations to the vibration are analyzed, and the pressure fluctuations induced by the unsteady turbulent flow is predicted in order to obtain the unsteady loads. This book also discusses the loads, constraint conditions and the elastic and damping characters of the mechanical system, the structure dynamic analysis, the rotor dynamic analysis and the system instability of hydraulic machines, including the illustration of monitoring system for the instability and the vibration in hydraulic units. All the problems are necessary for vibration pr...

  8. Vibrational lineshapes of adsorbates on solid surfaces (United States)

    Ueba, H.

    interaction between adsorbate and substrate. Besides spectroscopic studies of adsorbate vibrations, infrared stimulated desorption is chosen as a case study of surface chemical reactions activated by laser radiation. The dynamical processes of photodesorption is discussed in conjunction with infrared absorption, which is followed by its energy dissipation into substrate phonons or molecule-surface bond leading to desorption.

  9. Vibrations and alternated stresses in turbomachineries; Vibrations et contraintes alternees dans les turbomachines

    Energy Technology Data Exchange (ETDEWEB)

    Naudin, M. [Conservatoire National des Arts et Metiers (CNAM), 75 - Paris (France)]|[FRAMATOME, 92 - Paris-La-Defense (France); Pugnet, J.M. [Conservatoire National des Arts et Metiers (CNAM), Grenoble-1 Univ., 38 (France)]|[FRAMATOME, 92 - Paris-La-Defense (France)


    Vibration phenomena are sources of mechanical incidents in turbomachineries. A calculation of the Eigenmodes of machine parts and a knowledge of their possible excitation during the machine operation can greatly improve the reliability and availability of the equipments. The development of computer tools and in particular the use of finite-element codes has allowed a more and more precise calculation of Eigenmodes and Eigenfrequencies. However, the analysis of excitation sources remains sometimes insufficient to explain and anticipate some complex vibrational phenomena encountered in rotative machines. The aim of this paper is to present, using two different examples, the methodology to be used in order to perform a complete vibrational analysis of mechanical components. The following aspects are reviewed successively: 1 - the damped vibrational system: study of the free motion, study of the response to an harmonic forced excitation; 2 - vibrational analysis of turbine blades: steam turbine blades, Eigenmodes of mobile blades, excitation sources, Campbell diagram, calculation of static and dynamical stresses, Haigh diagram, acceptance criteria and safety coefficient, influence of corrosion; 3 - dynamical analysis of the bending of a lineshaft: different flexion Eigenmodes, stiffness and damping of bearings, calculation of flexion Eigenmodes, excitation sources, vibrational stability of the lineshaft and vibration level; 3 - generalization: vibration of blades, shaft dynamics, alternative machines. (J.S.) 10 refs.

  10. Vibration and noise characteristics of hook type olive harvesters

    African Journals Online (AJOL)



    Aug 3, 2011 ... involves circulatory disorders (for example, vibration white finger), sensory and motor disorders and mus- culoskeletal disorders, which may occur in workers who use vibrating handheld tools (Vegara et al., 2008). The noise exposure can cause different disorders and symptoms. Levels from 66 dB (A) to 85 ...

  11. Vibrational sum‐frequency generation as a probe for composition, chemical reactivity, and film formation dynamics of the sea surface nanolayer

    National Research Council Canada - National Science Library

    Laβ, Kristian; Kleber, Joscha; Friedrichs, Gernot


    Vibrational Sum Frequency Generation (VSFG) is a surface sensitive nonlinear laser spectroscopic technique, which has been widely used in physics and physical chemistry to investigate interface processes and heterogeneous chemistry...

  12. Spectroscopic characteristic (FT-IR, FT-Raman, UV, 1H and 13C NMR), theoretical calculations and biological activity of alkali metal homovanillates (United States)

    Samsonowicz, M.; Kowczyk-Sadowy, M.; Piekut, J.; Regulska, E.; Lewandowski, W.


    The structural and vibrational properties of lithium, sodium, potassium, rubidium and cesium homovanillates were investigated in this paper. Supplementary molecular spectroscopic methods such as: FT-IR, FT-Raman in the solid phase, UV and NMR were applied. The geometrical parameters and energies were obtained from density functional theory (DFT) B3LYP method with 6-311++G** basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned. Geometric and magnetic aromaticity indices, atomic charges, dipole moments, HOMO and LUMO energies were also calculated. The microbial activity of investigated compounds was tested against Bacillus subtilis (BS), Pseudomonas aeruginosa (PA), Escherichia coli (EC), Staphylococcus aureus (SA) and Candida albicans (CA). The relationship between the molecular structure of tested compounds and their antimicrobial activity was studied. The principal component analysis (PCA) was applied in order to attempt to distinguish the biological activities of these compounds according to selected band wavenumbers. Obtained data show that the FT-IR spectra can be a rapid and reliable analytical tool and a good source of information for the quantitative analysis of the relationship between the molecular structure of the compound and its biological activity.

  13. Detection and Monitoring of Neurotransmitters - a Spectroscopic Analysis (United States)

    Manciu, Felicia; Lee, Kendall; Durrer, William; Bennet, Kevin


    In this work we demonstrate the capability of confocal Raman mapping spectroscopy for simultaneously and locally detecting important compounds in neuroscience such as dopamine, serotonin, and adenosine. The Raman results show shifting of the characteristic vibrations of the compounds, observations consistent with previous spectroscopic studies. Although some vibrations are common in these neurotransmitters, Raman mapping was achieved by detecting non-overlapping characteristic spectral signatures of the compounds, as follows: for dopamine the vibration attributed to C-O stretching, for serotonin the indole ring stretching vibration, and for adenosine the adenine ring vibrations. Without damage, dyeing, or preferential sample preparation, confocal Raman mapping provided positive detection of each neurotransmitter, allowing association of the high-resolution spectra with specific micro-scale image regions. Such information is particularly important for complex, heterogeneous samples, where modification of the chemical or physical composition can influence the neurotransmission processes. We also report an estimated dopamine diffusion coefficient two orders of magnitude smaller than that calculated by the flow-injection method.

  14. Lambda-matrices and vibrating systems

    CERN Document Server

    Lancaster, Peter


    Features aspects and solutions of problems of linear vibrating systems with a finite number of degrees of freedom. Starts with development of necessary tools in matrix theory, followed by numerical procedures for relevant matrix formulations and relevant theory of differential equations. Minimum of mathematical abstraction; assumes a familiarity with matrix theory, elementary calculus. 1966 edition.

  15. Analysis of real-time vibration data (United States)

    Safak, E.


    In recent years, a few structures have been instrumented to provide continuous vibration data in real time, recording not only large-amplitude motions generated by extreme loads, but also small-amplitude motions generated by ambient loads. The main objective in continuous recording is to track any changes in structural characteristics, and to detect damage after an extreme event, such as an earthquake or explosion. The Fourier-based spectral analysis methods have been the primary tool to analyze vibration data from structures. In general, such methods do not work well for real-time data, because real-time data are mainly composed of ambient vibrations with very low amplitudes and signal-to-noise ratios. The long duration, linearity, and the stationarity of ambient data, however, allow us to utilize statistical signal processing tools, which can compensate for the adverse effects of low amplitudes and high noise. The analysis of real-time data requires tools and techniques that can be applied in real-time; i.e., data are processed and analyzed while being acquired. This paper presents some of the basic tools and techniques for processing and analyzing real-time vibration data. The topics discussed include utilization of running time windows, tracking mean and mean-square values, filtering, system identification, and damage detection.

  16. Enroute to investigating protein dynamics under selective vibrational excitation at the THz FEL FELBE (United States)

    Bauer, C.; Gensch, M.; Heberle, J.


    We aim at investigating proteins under irradiation with intense THz radiation tuned into resonance to specific vibrational modes. This approach is much in analogy to recent experiments that showed selective vibrational control in Complex materials [1, 2, 3]. To achieve the necessary sensitivity for protein dynamics we combine a novel time-resolved IR difference spectroscopic setup with uniquely intense, tuneable narrow bandwidth THz radiation (1.2 - 75 THz) of the free electron laser FELBE.

  17. Raman spectroscopic study of LiHPO (United States)

    Lee, Kwang-Sei; Ko, Jae-Hyeon; Moon, Joonhee; Lee, Sookyoung; Jeon, Minhyon


    The dielectric constant of polycrystalline LiH 2PO 4 has been measured between 297 and 17 K. No marked changes were observed over this range, indicating that the room-temperature orthorhombic phase persisted up to 17 K. Raman spectra of polycrystalline LiH 2PO 4 were also measured at 297, 200, and 70 K in the frequency shift region of 15-4000 cm -1 with Raman-active vibrational modes naively assigned to low-frequency (0-300 cm -1) external and high-frequency (300-4000 cm -1) internal modes. In addition to the internal modes of the PO 4 tetrahedra, the internal modes of the LiO 4 tetrahedra spectroscopically manifested themselves between 390-500 cm -1. This frequency range overlaps those of ν2 (PO 4) and ν4 (PO 4). The LiH 2PO 4O-H vibrational frequencies were in good agreement with crystallographic reports that there are two types of hydrogen bonds: intermediate (long bonds) and strong (short bonds).

  18. A Simple Surface-Enhanced Raman Spectroscopic Method for on-Site Screening of Tetracycline Residue in Whole Milk

    Directory of Open Access Journals (Sweden)

    Sagar Dhakal


    Full Text Available Therapeutic and subtherapeutic use of veterinary drugs has increased the risk of residue contamination in animal food products. Antibiotics such as tetracycline are used for mastitis treatment of lactating cows. Milk expressed from treated cows before the withdrawal period has elapsed may contain tetracycline residue. This study developed a simple surface-enhanced Raman spectroscopic (SERS method for on-site screening of tetracycline residue in milk and water. Six batches of silver colloid nanoparticles were prepared for surface enhancement measurement. Milk-tetracycline and water-tetracycline solutions were prepared at seven concentration levels (1000, 500, 100, 10, 1, 0.1, and 0.01 ppm and spiked with silver colloid nanoparticles. A 785 nm Raman spectroscopic system was used for spectral measurement. Tetracycline vibrational modes were observed at 1285, 1317 and 1632 cm−1 in water-tetracycline solutions and 1322 and 1621 cm−1 (shifted from 1317 and 1632 cm−1, respectively in milk-tetracycline solutions. Tetracycline residue concentration as low as 0.01 ppm was detected in both the solutions. The peak intensities at 1285 and 1322 cm−1 were used to estimate the tetracycline concentrations in water and milk with correlation coefficients of 0.92 for water and 0.88 for milk. Results indicate that this SERS method is a potential tool that can be used on-site at field production for qualitative and quantitative detection of tetracycline residues.

  19. Are your spectroscopic data being used? (United States)

    Gordon, Iouli E.; Potterbusch, Megan R.; Bouquin, Daina; Erdmann, Christopher C.; Wilzewski, Jonas S.; Rothman, Laurence S.


    The issue of availability of data and their presentation in spectroscopic publications is discussed. Different current practices are critically reviewed from the point of view of potential users, government policies, and merit of success of the authors. Indeed, properly providing the data benefits not only users but also the authors of the spectroscopic research. We will show that this increases citations to the spectroscopy papers and visibility of the research groups. Examples based on the statistical analyses of the articles published in the Journal of Molecular Spectroscopy will be shown. We will discuss different methods including supplementary materials to the Journals, public-curated databases and also new tools that can be utilized by spectroscopists.

  20. Vibration exposure and prevention in Japan. (United States)

    Futatsuka, M; Ueno, T; Yamada, S


    Working conditions of vibration exposure have generally improved, but many difficult problems must be solved such as (1) hygienic improvements in a variety of vibrating tools; (2) improving working conditions, for example, by limiting the time of operation in spite of economic difficulties such as those faced by those who work on a piece rate basis; (3) gathering more complete information about the risk population because of the large number of self-employed in informal employment sectors; and (4) finding work places after rehabilitation for patients, particularly in mountainous rural areas or in small scale industries. Historical observation of vibration and preventive measures in Japanese national forests was presented on the basis of the results of a retrospective cohort study in Kyushu, Japan. Prevalence rate of VWF remarkably changed from 58.4% in the groups that began to operate chain saws in 1960 to only a few cases in the groups who started the operation after 1971. When we compare the relationships between the results of long term cohort study and the consequences of preventive measures of vibration syndrome, the most important factor is the decrease of vibration exposure (improvement in chain saws plus the time restriction system). The comprehensive prevention system used in Japanese national forests consists of the following: (1) Health care system; (2) Work regulation system; (3) System for improving mechanized tools; (4) Warming system to protect against cold conditions; and (5) Education and training system.

  1. VLTI-UT vibrations effort and performances (United States)

    Poupar, Sébastien; Haguenauer, Pierre; Alonso, Jaime; Schuhler, Nicolas; Henriquez, Juan-Pablo; Berger, Jean-Philippe; Bourget, Pierre; Brillant, Stephane; Castillo, Roberto; Gitton, Philippe; Gonte, Frederic; Di Lieto, Nicola; Lizon, Jean-Louis; Merand, Antoine; Woillez, Julien


    The ESO Very Large Telescope Interferometer (VLTI) using the Unit Telescope (UT) was strongly affected by vibrations since the first observations. Investigation by ESO on that subject had started in 2007, with a considerable effort since mid 2008. An important number of investigations on various sub-systems (On telescope: Guiding, Passive supports, Train Coude, insulation of electronics cabinets; On Instruments: dedicated campaign on each instruments with a special attention on the ones equipped with Close Cycle Cooler) were realized. Vibrations were not only recorded and analyzed using the usual accelerometers but also using on use sub-systems as InfRared Image Sensor (IRIS) and Multiple Applications Curvature Adaptive Optics (MACAO) and using a specific tool developed for vibrations measurements Mirror vibrAtion Metrology systeM for the Unit Telescope (MAMMUT). Those tools and systems have been used in order to improve the knowledge on telescope by finding sources. The sources whenever it was possible were damped. As known for years, instruments are still the principal sources of vibrations, for the majority of the UT. A special test in which 2 UTs instruments were completely shut down was realized to determine the minimum Optical Path Length (OPL) achievable. Vibrations is now a part of the instruments interface document and during the installation of any new instrument (KMOS) or system (AOF) a test campaign is realized. As a result some modifications (damping of CCC) can be asked in case of non-compliance. To ensure good operational conditions, levels of vibrations are regularly recorded to control any environmental change.

  2. Researches Concerning to Minimize Vibrations when Processing Normal Lathe

    Directory of Open Access Journals (Sweden)

    Lenuța Cîndea


    Full Text Available In the cutting process, vibration is inevitable appearance, and in situations where the amplitude exceeds the limits of precision dimensional and shape of the surfaces generated vibrator phenomenon is detrimental.Field vibration is an issue of increasingly developed, so the futures will a better understanding of them and their use even in other sectors.The paper developed experimental measurement of vibrations at the lathe machining normal. The scheme described kinematical machine tool, cutting tool, cutting conditions, presenting experimental facility for measuring vibration occurring at turning. Experimental results have followed measurement of amplitude, which occurs during interior turning the knife without silencer incorporated. The tests were performed continuously for different speed, feed and depth of cut.

  3. Determination of the spectroscopic properties of indium bromide (United States)

    Mulders, H. C. J.; Rijke, A. J.; Haverlag, M.; Kroesen, G. M. W.


    To develop a more efficient plasma light source, molecules are considered as the prime source of radiation because they can potentially avoid the conversion losses of the low-pressure mercury lamp as well as the thermal losses of the high-pressure mercury lamps. A candidate to serve as the prime radiator in such a lamp could be indium bromide, but spectroscopic data to assess its aptitude are largely unavailable. To increase the knowledge of the spectroscopic properties of these molecules and InBr in particular, an experiment was designed to acquire this information. Laser-induced fluorescence was used to study the radiative properties of InBr for lighting purposes. Using an innovative method to interpret the measured data, detection--excitation (detex) plots, more information can be obtained from the spectra. Also the effect of a background gas and plasma was investigated for both a capacitive and an inductive plasma. Mainly the electronic A-state of InBr was investigated. Results include newly identified rotational transitions, vibrational constants, rotational constants for different vibrational levels, band head wave numbers and Franck-Condon factors for various vibrational transitions.

  4. Model Indepedent Vibration Control


    Yuan, Jing


    A NMIFC system is proposed for broadband vibration control. It has two important features. Feature F1 is that the NMIFC is stable without introducing any invasive effects, such as probing signals or controller perturbations, into the vibration system; feature F2 is

  5. Vibration Theory, Vol. 3

    DEFF Research Database (Denmark)

    Nielsen, Søren R. K.

    The present textbook has been written based on previous lecture notes for a course on stochastic vibration theory that is being given on the 9th semester at Aalborg University for M. Sc. students in structural engineering. The present 4th edition of this textbook on linear stochastic vibration...

  6. Vibration Theory, Vol. 3

    DEFF Research Database (Denmark)

    Nielsen, Søren R. K.

    The present textbook has been written based on previous lecture notes for a course on stochastic vibration theory that is being given on the 9th semester at Aalborg University for M. Sc. students in structural engineering. The present 2nd edition of this textbook on linear stochastic vibration...

  7. Hydroelastic Vibrations of Ships

    DEFF Research Database (Denmark)

    Jensen, Jørgen Juncher; Folsø, Rasmus


    A formula for the necessary hull girder bending stiffness required to avoid serious springing vibrations is derived. The expression takes into account the zero crossing period of the waves, the ship speed and main dimensions. For whipping vibrations the probability of exceedance for the combined...

  8. Gearbox vibration diagnostic analyzer (United States)


    This report describes the Gearbox Vibration Diagnostic Analyzer installed in the NASA Lewis Research Center's 500 HP Helicopter Transmission Test Stand to monitor gearbox testing. The vibration of the gearbox is analyzed using diagnostic algorithms to calculate a parameter indicating damaged components.

  9. Mechanical vibration and shock analysis, sinusoidal vibration

    CERN Document Server

    Lalanne, Christian


    Everything engineers need to know about mechanical vibration and one authoritative reference work! This fully updated and revised 3rd edition addresses the entire field of mechanical vibration and shock as one of the most important types of load and stress applied to structures, machines and components in the real world. Examples include everything from the regular and predictable loads applied to turbines, motors or helicopters by the spinning of their constituent parts to the ability of buildings to withstand damage from wind loads or explosions, and the need for cars to m

  10. Vibrations of rotating machinery

    CERN Document Server

    Matsushita, Osami; Kanki, Hiroshi; Kobayashi, Masao; Keogh, Patrick


    This book opens with an explanation of the vibrations of a single degree-of-freedom (dof) system for all beginners. Subsequently, vibration analysis of multi-dof systems is explained by modal analysis. Mode synthesis modeling is then introduced for system reduction, which aids understanding in a simplified manner of how complicated rotors behave. Rotor balancing techniques are offered for rigid and flexible rotors through several examples. Consideration of gyroscopic influences on the rotordynamics is then provided and vibration evaluation of a rotor-bearing system is emphasized in terms of forward and backward whirl rotor motions through eigenvalue (natural frequency and damping ratio) analysis. In addition to these rotordynamics concerning rotating shaft vibration measured in a stationary reference frame, blade vibrations are analyzed with Coriolis forces expressed in a rotating reference frame. Other phenomena that may be assessed in stationary and rotating reference frames include stability characteristic...

  11. A Vibrating Wire System For Quadrupole Fiducialization

    Energy Technology Data Exchange (ETDEWEB)

    Wolf, Zachary


    A vibrating wire system is being developed to fiducialize the quadrupoles between undulator segments in the LCLS. This note provides a detailed analysis of the system. The LCLS will have quadrupoles between the undulator segments to keep the electron beam focused. If the quadrupoles are not centered on the beam axis, the beam will receive transverse kicks, causing it to deviate from the undulator axis. Beam based alignment will be used to move the quadrupoles onto a straight line, but an initial, conventional alignment must place the quadrupole centers on a straight line to 100 {micro}m. In the fiducialization step of the initial alignment, the position of the center of the quadrupole is measured relative to tooling balls on the outside of the quadrupole. The alignment crews then use the tooling balls to place the magnet in the tunnel. The required error on the location of the quadrupole center relative to the tooling balls must be less than 25 {micro}m. In this note, we analyze a system under construction for the quadrupole fiducialization. The system uses the vibrating wire technique to position a wire onto the quadrupole magnetic axis. The wire position is then related to tooling balls using wire position detectors. The tooling balls on the wire position detectors are finally related to tooling balls on the quadrupole to perform the fiducialization. The total 25 {micro}m fiducialization error must be divided between these three steps. The wire must be positioned onto the quadrupole magnetic axis to within 10 {micro}m, the wire position must be measured relative to tooling balls on the wire position detectors to within 15 {micro}m, and tooling balls on the wire position detectors must be related to tooling balls on the quadrupole to within 10 {micro}m. The techniques used in these three steps will be discussed. The note begins by discussing various quadrupole fiducialization techniques used in the past and discusses why the vibrating wire technique is our method

  12. Spectroscopic imaging: basic principles. (United States)

    Skoch, Antonin; Jiru, Filip; Bunke, Jürgen


    Spectroscopic imaging (SI) is a method that enables the measurement of the spatial distribution of metabolite concentrations in tissue. In this paper, an overview of measurement and processing techniques for SI is given. First, the basic structure of SI pulse sequences is introduced and the concepts of k-space, point spread function and spatial resolution are described. Then, special techniques are presented for the purpose of eliminating spurious signals and reducing measurement time. Finally, basic post-processing of SI data and the methods for viewing the results of SI measurement are summarized.

  13. Ultrafast Dynamics of Vibration-Cavity Polariton Modes (United States)

    Owrutsky, Jeff; Dunkelberger, Adam; Fears, Kenan; Simpkins, Blake; Spann, Bryan

    Vibrational modes of polymers, liquids, and solvated compounds can couple to Fabry-Perot optical cavity modes, creating vibration-cavity polariton modes whose energy tunes with the cavity length and incidence angle. Here we report the pump-probe infrared spectroscopy of vibration-cavity polaritons in cavity-coupled W(CO)6. At very early times, we observe quantum beating between the two polariton states find an anomalously low degree of excitation. After the quantum beating, we directly observe spectroscopic signatures of excited-state absorption from both polariton modes and uncoupled reservoir modes. An analytical expression for cavity transmission reproduces these signatures. The upper polariton mode relaxes ten times more quickly than the uncoupled vibrational mode and the polariton lifetime depends on the angle of incidence of the infrared pulses. Coupling to an optical cavity gives a means of control of the lifetime of vibration-cavity polaritons and could have important implications for chemical reactivity in vibrationally excited molecules.

  14. Translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I (United States)

    Takahashi, Masae; Ishikawa, Yoichi


    We perform dispersion-corrected first-principles calculations, and far-infrared (terahertz) spectroscopic experiments at 4 K, to examine translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I. The calculated frequencies and relative intensities reproduce the observed spectrum to accuracy of 11 cm-1 or less. The stronger one of the two peaks assigned to the translational mode includes the stretching vibration of the weak hydrogen bond between the acetyl groups of a neighboring one-dimensional chain. The calculation of aspirin form II performed for comparison gives the stretching vibration of the weak hydrogen bond in one-dimensional chain.

  15. Structural Stability and Vibration

    DEFF Research Database (Denmark)

    Wiggers, Sine Leergaard; Pedersen, Pauli

    This book offers an integrated introduction to the topic of stability and vibration. Strikingly, it describes stability as a function of boundary conditions and eigenfrequency as a function of both boundary conditions and column force. Based on a post graduate course held by the author at the Uni......This book offers an integrated introduction to the topic of stability and vibration. Strikingly, it describes stability as a function of boundary conditions and eigenfrequency as a function of both boundary conditions and column force. Based on a post graduate course held by the author...... and their derivation, thus stimulating them to write interactive and dynamic programs to analyze instability and vibrational modes....

  16. Spectroscopic characterization of cardiovascular tissue. (United States)

    Clarke, R H; Isner, J M; Gauthier, T; Nakagawa, K; Cerio, F; Hanlon, E; Gaffney, E; Rouse, E; DeJesus, S


    We present results of a series of laser spectroscopic measurements on in vitro samples of cardiovascular tissue. These include laser Raman scattering, Fourier transform infrared, plasma emission and fluorescence, and electron paramagnetic resonance spectroscopy. The results of these spectroscopic measurements are discussed in terms of their implications for the field of laser angioplasty.

  17. Spectroscopic Studies On Some Methylphosphonothioic Diamides And Related Compounds


    Ibrahim, E. H. M. [عز الدين حرب محمد ابراهيم; Nour, E. M.; Alnaimi, I. S.


    A series of methylphosphonothioic diamides MrP (S) (NHR)., ( R = Mr, pr' and Bu') and some related compounds viz, PhP(S)(NHBu)a ,P1^P(S) ( NHCHJ'h ) arc preparpd and their infrared, n.m.r. and mass spectra arc- recorded. The V(P=S), M(P—C) and V(P—N) values are determined in each case and indicate very little effect of the substituents on these bond vibrations. On the bases of 'H, ^C and ^P n.m.r. spectroscopic data it was shown that the spectra of all diamides agree with the expected structu...

  18. Intrinsic Chirality and Prochirality at Air/R-(+)- and S-(-)-Limonene Interfaces: Spectral Signatures with Interference Chiral Sum-Frequency Generation Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Li; Zhang, Yun; Wei, Zhehao; Wang, Hongfei


    We report in this work detailed measurements on the chiral and achiral sum-frequency vibrational spectra in the C-H stretching vibration region (2800-3050cm-1) of the air/liquid interfaces of R-limonene and S-limonene, using the recently developed high-resolution broadband sum-frequency generation vibrational spectroscopy (HR-BB-SFG-VS). The achiral SFG spectra of R-limonene and S-limonene, as well as the equal amount (50/50) racemic mixture show that the enantiomers are with the same interfacial orientations. The interference chiral SFG spectra of the limonene enantiomers exhibit spectral signature from chiral response of the Cα-H stretching mode, and spectral signature from prochiral response of the CH2 asymmetric stretching mode, respectively. The chiral spectral feature of the Cα-H stretching mode changes sign from R-limonene to S-limonene, and disappears for the 50/50 racemic mixture. While the prochiral spectral feature of the CH2 asymmetric stretching mode is the same for R-limonene and S-limonene, and also surprisingly remains the same for the 50/50 racemic mixture. These results provided detail information in understanding the structure and chirality of molecular interfaces, and demonstrated the sensitivity and potential of SFG-VS as unique spectroscopic tool for chirality characterization and chiral recognition at the molecular interface.

  19. Vibration Analysis and the Accelerometer (United States)

    Hammer, Paul


    Have you ever put your hand on an electric motor or motor-driven electric appliance and felt it vibrate? Ever wonder why it vibrates? What is there about the operation of the motor, or the object to which it is attached, that causes the vibrations? Is there anything "regular" about the vibrations, or are they the result of random causes? In this…

  20. Downhole vibration causing a drill collar failure and solutions

    Directory of Open Access Journals (Sweden)

    Quanta Zhu


    Full Text Available In large borehole drilling of some blocks or formations, due to serious downhole vibration, fatigue failure of a drill collar occurs frequently and most washouts and fractures are in thread root. An analysis of the above failure shows that the drill collar fatigue failure is caused by the cyclic bending stress due to serious downhole vibration. Therefore, downhole vibration modes were theoretically analyzed in terms of axial vibration, lateral vibration, stick-slip, and the physical model established by the mechanical vibration field. Then the resonance damage caused by the actual different downhole vibrations and its theoretical basis were analyzed; and according to the downhole drill string lateral vibration and whirling law, the best area to ensure drilling parameter stability based on the given boundary conditions was figured out, and the theory was clarified that in the best area of drilling, the maximum ROP will be achieved by maintaining the drill string stable or eliminating the vibration/stick-slip, meanwhile the stress fatigue of BHA will be reduced or eliminated especially for drill collar. Finally, solutions were provided as follows: (1 According to the special BHA, drilling conditions, together with physical and mathematical models listed above, downhole resonance speed and related parameters to be avoided can be easily figured out. It was also clarified that resonance speed is exactly the vibration speed that need to be avoided; and that the resonance frequency can be avoided with software for vibration analysis in BHA design and application at well sites; (2 V-Stab is a new and efficient tool which can reduce or eliminate downhole lateral vibration and stick-slip.

  1. Machine tool structures

    CERN Document Server

    Koenigsberger, F


    Machine Tool Structures, Volume 1 deals with fundamental theories and calculation methods for machine tool structures. Experimental investigations into stiffness are discussed, along with the application of the results to the design of machine tool structures. Topics covered range from static and dynamic stiffness to chatter in metal cutting, stability in machine tools, and deformations of machine tool structures. This volume is divided into three sections and opens with a discussion on stiffness specifications and the effect of stiffness on the behavior of the machine under forced vibration c

  2. Vibrational dephasing in matter-wave interferometers (United States)

    Rembold, A.; Schütz, G.; Röpke, R.; Chang, W. T.; Hwang, I. S.; Günther, A.; Stibor, A.


    Matter-wave interferometry is a highly sensitive tool to measure small perturbations in a quantum system. This property allows the creation of precision sensors for dephasing mechanisms such as mechanical vibrations. They are a challenge for phase measurements under perturbing conditions that cannot be perfectly decoupled from the interferometer, e.g. for mobile interferometric devices or vibrations with a broad frequency range. Here, we demonstrate a method based on second-order correlation theory in combination with Fourier analysis, to use an electron interferometer as a sensor that precisely characterizes the mechanical vibration spectrum of the interferometer. Using the high spatial and temporal single-particle resolution of a delay line detector, the data allows to reveal the original contrast and spatial periodicity of the interference pattern from ‘washed-out’ matter-wave interferograms that have been vibrationally disturbed in the frequency region between 100 and 1000 Hz. Other than with electromagnetic dephasing, due to excitations of higher harmonics and additional frequencies induced from the environment, the parts in the setup oscillate with frequencies that can be different to the applied ones. The developed numerical search algorithm is capable to determine those unknown oscillations and corresponding amplitudes. The technique can identify vibrational dephasing and decrease damping and shielding requirements in electron, ion, neutron, atom and molecule interferometers that generate a spatial fringe pattern on the detector plane.

  3. The Investigations of Friction under Die Surface Vibration in Cold Forging Process

    DEFF Research Database (Denmark)

    Jinming, Sha

    The objective of this thesis is to fundamentally study the influence of die surface vibration on friction under low frequency in metal forging processes. The research includes vibrating tool system design for metal forming, theoretical and experimental investigations, and finite element simulations...... on die surface vibration in forging process. After a general introduction to friction mechanisms and friction test techniques in metal forming, the application of ultrasonic vibration in metal forming, the influence of sliding velocity on friction is described. Some earlier investigations...... is undergoing vibration. In the experiments, die surface orientation, frequency and amplitude of vibration, vibrating wave form and the direction of vibration has been taken into account as the parameters which influence friction behaviour in forging process. The results reveal that friction could be reduced up...

  4. Spectroscopic detection of chemotherapeutics and antioxidants (United States)

    Latka, Ines; Grüner, Roman; Matthäus, Christian; Dietzek, Benjamin; Werncke, W.; Lademann, Jürgen; Popp, Jürgen


    The hand-foot-syndrome presents a severe dermal side-effect of chemotherapeutic cancer treatment. The cause of this side-effect is the elimination of systemically administered chemotherapeutics with the sweat. Transported to the skin surface, the drugs subsequently penetrate into the skin in the manner of topically applied substances. Upon accumulation of the chemotherapeutics in the skin the drugs destroy cells and tissue - in the same way as they are supposed to act in cancer cells. Aiming at the development of strategies to illuminate the molecular mechanism underlying the handfoot- syndrome (and, in a second step, strategies to prevent this severe side-effect), it might be important to evaluate the concentration and distribution of chemotherapeutics and antioxidants in the human skin. The latter can be estimated by the carotenoid concentration, as carotenoids serve as marker substances for the dermal antioxidative status.Following the objectives outlined above, this contribution presents a spectroscopic study aiming at the detection and quantification of carotenoids and selected chemotherapeutics in human skin. To this end, spontaneous Raman scattering and coherent anti-Stokes Raman scattering (CARS) microspectroscopy are combined with two-photon excited fluorescence. While the latter technique is Please verify that (1) all pages are present, (2) all figures are correct, (3) all fonts and special characters are correct, and (4) all text and figures fit within the red margin lines shown on this review document. Complete formatting information is available at Return to your MySPIE To Do List at and approve or disapprove this submission. Your manuscript will not be published without this approval.restricted to the detection of fluorescent chemotherapeutics, e.g., doxorubicin, the vibrational spectroscopic techniques can - in principle - be applied to any type of analyte molecules. Furthermore, we will present the

  5. Enhancing forensic science with spectroscopic imaging (United States)

    Ricci, Camilla; Kazarian, Sergei G.


    This presentation outlines the research we are developing in the area of Fourier Transform Infrared (FTIR) spectroscopic imaging with the focus on materials of forensic interest. FTIR spectroscopic imaging has recently emerged as a powerful tool for characterisation of heterogeneous materials. FTIR imaging relies on the ability of the military-developed infrared array detector to simultaneously measure spectra from thousands of different locations in a sample. Recently developed application of FTIR imaging using an ATR (Attenuated Total Reflection) mode has demonstrated the ability of this method to achieve spatial resolution beyond the diffraction limit of infrared light in air. Chemical visualisation with enhanced spatial resolution in micro-ATR mode broadens the range of materials studied with FTIR imaging with applications to pharmaceutical formulations or biological samples. Macro-ATR imaging has also been developed for chemical imaging analysis of large surface area samples and was applied to analyse the surface of human skin (e.g. finger), counterfeit tablets, textile materials (clothing), etc. This approach demonstrated the ability of this imaging method to detect trace materials attached to the surface of the skin. This may also prove as a valuable tool in detection of traces of explosives left or trapped on the surfaces of different materials. This FTIR imaging method is substantially superior to many of the other imaging methods due to inherent chemical specificity of infrared spectroscopy and fast acquisition times of this technique. Our preliminary data demonstrated that this methodology will provide the means to non-destructive detection method that could relate evidence to its source. This will be important in a wider crime prevention programme. In summary, intrinsic chemical specificity and enhanced visualising capability of FTIR spectroscopic imaging open a window of opportunities for counter-terrorism and crime-fighting, with applications ranging

  6. Are your Spectroscopic Data Being Used? (United States)

    Gordon, Iouli E.; Rothman, Laurence S.; Wilzewski, Jonas


    Spectroscopy is an established and indispensable tool in science, industry, agriculture, medicine, surveillance, etc.. The potential user of spectral data, which is not available in HITRAN or other databases, searches the spectroscopy publications. After finding the desired publication, the user very often encounters the following problems: 1) They cannot find the data described in the paper. There can be many reasons for this: nothing is provided in the paper itself or supplementary material; the authors are not responding to any requests; the web links provided in the paper have long been broken; etc. 2) The data is presented in a reduced form, for instance through the fitted spectroscopic constants. While this is a long-standing practice among spectroscopists, there are numerous serious problems with this practice, such as users getting different energy and intensity values because of different representations of the solution to the Hamiltonian, or even just despairing of trying to generate usable line lists from the published constants. Properly providing the data benefits not only users but also the authors of the spectroscopic research. We will show that this increases citations to the spectroscopy papers and visibility of the research groups. We will also address the quite common issue when researchers obtain the data, but do not feel that they have time, interest or resources to write an article describing it. There are modern tools that would allow one to make these data available to potential users and still get credit for it. However, this is a worst case scenario recommendation, i.e., publishing the data in a peer-reviewed journal is still the preferred way. L. S. Rothman, I. E. Gordon, et al. "The HITRAN 2012 molecular spectroscopic database," JQSRT 113, 4-50 (2013).

  7. Vibration-free stirling cryocooler for high definition microscopy (United States)

    Riabzev, S. V.; Veprik, A. M.; Vilenchik, H. S.; Pundak, N.; Castiel, E.


    The normal operation of high definition Scanning Electronic and Helium Ion microscope tools often relies on maintaining particular components at cryogenic temperatures. This has traditionally been accomplished by using liquid coolants such as liquid Nitrogen. This inherently limits the useful temperature range to above 77 K, produces various operational hazards and typically involves elevated ownership costs, inconvenient logistics and maintenance. Mechanical coolers, over-performing the above traditional method and capable of delivering required (even below 77 K) cooling to the above cooled components, have been well-known elsewhere for many years, but their typical drawbacks, such as high purchasing cost, cooler size, low reliability and high power consumption have so far prevented their wide-spreading. Additional critical drawback is inevitable degradation of imagery performance originated from the wideband vibration export as typical for the operation of the mechanical cooler incorporating numerous movable components. Recent advances in the development of reliable, compact, reasonably priced and dynamically quiet linear cryogenic coolers gave rise to so-called "dry cooling" technologies aimed at eventually replacing the traditional use of outdated liquid Nitrogen cooling facilities. Although much improved these newer cryogenic coolers still produce relatively high vibration export which makes them incompatible with modern high definition microscopy tools. This has motivated further research activity towards developing a vibration free closed-cycle mechanical cryocooler. The authors have successfully adapted the standard low vibration Stirling cryogenic refrigerator (Ricor model K535-LV) delivering 5 W@40 K heat lift for use in vibration-sensitive high definition microscopy. This has been achieved by using passive mechanical counterbalancing of the main portion of the low frequency vibration export in combination with an active feed-forward multi


    Directory of Open Access Journals (Sweden)

    Belhadef RACHID


    Full Text Available Spectral analysis is the key tool for the study of vibration signals in rotating machinery. In this work, the vibration analy-sis applied for conditional preventive maintenance of such machines is proposed, as part of resolved problems related to vibration detection on the organs of these machines. The vibration signal of a centrifugal pump was treated to mount the benefits of the approach proposed. The obtained results present the signal estimation of a pump vibration using Fourier transform technique compared by the spectral analysis methods based on Prony approach.

  9. Chatter and machine tools

    CERN Document Server

    Stone, Brian


    Focussing on occurrences of unstable vibrations, or Chatter, in machine tools, this book gives important insights into how to eliminate chatter with associated improvements in product quality, surface finish and tool wear. Covering a wide range of machining processes, including turning, drilling, milling and grinding, the author uses his research expertise and practical knowledge of vibration problems to provide solutions supported by experimental evidence of their effectiveness. In addition, this book contains links to supplementary animation programs that help readers to visualise the ideas detailed in the text. Advancing knowledge in chatter avoidance and suggesting areas for new innovations, Chatter and Machine Tools serves as a handbook for those desiring to achieve significant reductions in noise, longer tool and grinding wheel life and improved product finish.

  10. Spatiotemporal analysis of normal and pathological human vocal fold vibrations. (United States)

    Krausert, Christopher R; Liang, Yufang; Zhang, Yu; Rieves, Adam L; Geurink, Kyle R; Jiang, Jack J


    For spatiotemporal analysis to become a relevant clinical tool, it must be applied to human vocal fold vibration. Receiver operating characteristic (ROC) analysis will help assess the ability of spatiotemporal parameters to detect pathological vibration. Spatiotemporal parameters of correlation length and entropy were extracted from high-speed videos of 124 subjects, 67 without vocal fold pathology and 57 with either vocal fold polyps or nodules. Mann-Whitney rank sum tests were performed to compare normal vocal fold vibrations to pathological vibrations, and ROC analysis was used to assess the diagnostic value of spatiotemporal analysis. A statistically significant difference was found between the normal and pathological groups in both correlation length (P nodules and polyps groups in either correlation length (P = .227) or entropy (P = .943). The ROC analysis showed an area under the curve of 0.63 for correlation length and 0.51 for entropy. Although they could not effectively distinguish vibration of vocal folds with nodules from those with polyps, the spatiotemporal parameters correlation length and entropy exhibit the ability to differentiate normal and pathological vocal fold vibration and may represent a diagnostic tool for objectively detecting abnormal vibration in the future, especially in neurological voice disorders and vocal folds without a visible lesion. Copyright © 2012 Elsevier Inc. All rights reserved.

  11. Hand-arm vibration syndrome: A rarely seen diagnosis. (United States)

    Campbell, Rebecca A; Janko, Matthew R; Hacker, Robert I


    Hand-arm vibration syndrome (HAVS) is a collection of sensory, vascular, and musculoskeletal symptoms caused by repetitive trauma from vibration. This case report demonstrates how to diagnose HAVS on the basis of history, physical examination, and vascular imaging and its treatment options. A 41-year-old man who regularly used vibrating tools presented with nonhealing wounds on his right thumb and third digit. Arteriography revealed occlusions of multiple arteries in his hand with formation of collaterals. We diagnosed HAVS, and his wounds healed after several weeks with appropriate treatment. HAVS is a debilitating condition with often irreversible vascular damage, requiring early diagnosis and treatment.

  12. Hand-arm vibration syndrome: A rarely seen diagnosis

    Directory of Open Access Journals (Sweden)

    Rebecca A. Campbell, BA


    Full Text Available Hand-arm vibration syndrome (HAVS is a collection of sensory, vascular, and musculoskeletal symptoms caused by repetitive trauma from vibration. This case report demonstrates how to diagnose HAVS on the basis of history, physical examination, and vascular imaging and its treatment options. A 41-year-old man who regularly used vibrating tools presented with nonhealing wounds on his right thumb and third digit. Arteriography revealed occlusions of multiple arteries in his hand with formation of collaterals. We diagnosed HAVS, and his wounds healed after several weeks with appropriate treatment. HAVS is a debilitating condition with often irreversible vascular damage, requiring early diagnosis and treatment.

  13. The diffraction signatures of individual vibrational modes in polyatomic molecules (United States)

    Ryu, Seol; Weber, Peter M.; Stratt, Richard M.


    Though one normally thinks of single-molecule diffraction studies as tools for eliciting molecular geometry, molecular diffraction patterns are really the Fourier transforms of complete molecular wave functions. There is thus at least the possibility of imaging the vibrational wave functions of polyatomic molecules by means of a pump-probe diffraction experiment: the pump laser could prepare a specific vibrational state and an electron or x-ray could then be diffracted off the molecule some short time later. The present paper develops the general theory of diffraction signatures for individual vibrational wave functions in polyatomic molecules and investigates the feasibility of seeing such signatures experimentally using the example of a linear triatomic molecule modeled after CS2. Although aligned molecules in specific vibrational quantum states turn out to exhibit very characteristic diffraction signatures, the signatures of the vibrational wave functions are partially washed out for the complete isotropy expected from gas phase molecules. Nonetheless, it is possible to design a diffraction experiment using a pump-dump sequence with a polarized laser beam which will select a nonisotropic sample of vibrationally excited molecules. We show that the resulting level of anisotropy should enhance the diffraction signature, helping to distinguish different vibrational components. These model calculations therefore suggest the possibility of observing the dynamics of vibrational wave packets using experimentally realizable diffraction techniques.

  14. Laboratory and workplace assessments of rivet bucking bar vibration emissions. (United States)

    McDowell, Thomas W; Warren, Christopher; Xu, Xueyan S; Welcome, Daniel E; Dong, Ren G


    Sheet metal workers operating rivet bucking bars are at risk of developing hand and wrist musculoskeletal disorders associated with exposures to hand-transmitted vibrations and forceful exertions required to operate these hand tools. New bucking bar technologies have been introduced in efforts to reduce workplace vibration exposures to these workers. However, the efficacy of these new bucking bar designs has not been well documented. While there are standardized laboratory-based methodologies for assessing the vibration emissions of many types of powered hand tools, no such standard exists for rivet bucking bars. Therefore, this study included the development of a laboratory-based method for assessing bucking bar vibrations which utilizes a simulated riveting task. With this method, this study evaluated three traditional steel bucking bars, three similarly shaped tungsten alloy bars, and three bars featuring spring-dampeners. For comparison the bucking bar vibrations were also assessed during three typical riveting tasks at a large aircraft maintenance facility. The bucking bars were rank-ordered in terms of unweighted and frequency-weighted acceleration measured at the hand-tool interface. The results suggest that the developed laboratory method is a reasonable technique for ranking bucking bar vibration emissions; the lab-based riveting simulations produced similar rankings to the workplace rankings. However, the laboratory-based acceleration averages were considerably lower than the workplace measurements. These observations suggest that the laboratory test results are acceptable for comparing and screening bucking bars, but the laboratory measurements should not be directly used for assessing the risk of workplace bucking bar vibration exposures. The newer bucking bar technologies exhibited significantly reduced vibrations compared to the traditional steel bars. The results of this study, together with other information such as rivet quality, productivity, tool

  15. Variability in Hand-Arm Vibration During Grinding Operations


    Liljelind, Ingrid; Wahlström, Jens; Nilsson, Leif; Toomingas, Allan; Burström, Lage


    Background: Measurements of exposure to vibrations from hand-held tools are often conducted on a single occasion. However, repeated measurements may be crucial for estimating the actual dose with good precision. In addition, knowledge of determinants of exposure could be used to improve working conditions. The aim of this study was to assess hand–arm vibration (HAV) exposure during different grinding operations, in order to obtain estimates of the variance components and to evaluate the effec...

  16. Vibrations in lightweight structures - Efficiency and reduction of numerical models


    Flodén, Ola


    Multi-storey wood buildings have been increasing in popularity since a century-old ban on the construction of such buildings was lifted in 1994. Compared to conventional concrete structures, it is more difficult to build lightweight structures in such a way that noise and disturbing vibrations is avoided. To design buildings of high performance regarding sound and vibrations, it is desirable to have tools for predicting the effects of structural modifications prior to construction. The long-t...

  17. Measuring the Amount of Mechanical Vibration During Lathe Processing

    Directory of Open Access Journals (Sweden)

    Štefánia SALOKYOVÁ


    Full Text Available The article provides basic information regarding the measurement and evaluation of mechanical vibration during the processing of material by lathe work. The lathe processing can be characterized as removing material by precisely defined tools. The results of the experimental part are values of the vibration acceleration amplitude measured by the piezoelectric sensor on the bearing house of the lathe. A set of new knowledge and conclusions is formulated based on the analysis of the created graphical dependencies.

  18. Spectroscopic investigation on structure and pH dependent Cocrystal formation between gamma-aminobutyric acid and benzoic acid (United States)

    Du, Yong; Xue, Jiadan; Cai, Qiang; Zhang, Qi


    Vibrational spectroscopic methods, including terahertz absorption and Raman scattering spectroscopy, were utilized for the characterization and analysis of gamma-aminobutyric acid (GABA), benzoic acid (BA), and the corresponding GABA-BA cocrystal formation under various pH values of aqueous solution. Vibrational spectroscopic results demonstrated that the solvent GABA-BA cocrystal, similar as grinding counterpart, possessed unique characteristic features compared with that of starting parent compounds. The change of vibrational modes for GABA-BA cocrystal comparing with starting components indicates there is strong inter-molecular interaction between GABA and BA molecules during its cocrystallization process. Formation of GABA-BA cocrystal under slow solvent evaporation is impacted by the pH value of aqueous solution. Vibrational spectra indicate that the GABA-BA cocrystal could be stably formed with the solvent condition of 2.00 ≤ pH ≤ 7.00. In contrast, such cocrystallization did not occur and the cocrystal would dissociate into its parent components when the pH value of solvent is lower than 2.00. This study provides experimental benchmark to discriminate and identify the structure of cocrystal and also pH-dependent cocrystallization effect with vibrational spectroscopic techniques in solid-state pharmaceutical fields.

  19. Raman Spectroscopic Characterization of Melanoma and Benign Melanocytic Lesions Suspected of Melanoma Using High-Wavenumber Raman Spectroscopy. (United States)

    Santos, Inês P; Caspers, Peter J; Bakker Schut, Tom C; van Doorn, Remco; Noordhoek Hegt, Vincent; Koljenović, Senada; Puppels, Gerwin J


    Melanoma is a pigmented type of skin cancer, which has the highest mortality of all skin cancers. Because of the low clinical diagnostic accuracy for melanoma, an objective tool is needed to assist clinical assessment of skin lesions that are suspected of (early) melanoma. The aim of this study was to identify spectral differences in the CH region of HWVN (high-wavenumber) Raman spectra between melanoma and benign melanocytic lesions clinically suspected of melanoma. We used these spectral differences to explore preliminary classification models to distinguish melanoma from benign melanocytic lesions. Data from 82 freshly excised melanocytic lesions clinically suspected of melanoma were measured using an in-house built Raman spectrometer, which has been optimized for measurements on pigmented skin lesions (excitation wavelength 976 nm and a wavelength range of the Raman signal 1340-1540 nm). Clear spectral differences were observed between melanoma and benign melanocytic lesions. These differences can be assigned mainly to the symmetric CH2 stretching vibrations of lipids. Our results show that the Raman bands between 2840 and 2930 cm(-1) have increased intensity for melanoma when compared to benign melanocytic lesions, suggesting an increase in lipid content in melanoma. These results demonstrate that spectroscopic information in the CH-stretching region of HWVN Raman spectra can discriminate melanoma from benign melanocytic lesions that are often clinically misdiagnosed as melanoma and that Raman spectroscopy has the potential to provide an objective clinical tool to improve the clinical diagnostic accuracy of skin lesions suspected of melanoma.

  20. Vibrational spectroscopy of resveratrol (United States)

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


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

  1. Bumblebee vibration activated foraging


    Su, Dan Kuan-Nien


    The ability use vibrational signals to activate nestmate foraging is found in the highly social bees, stingless bees and honey bees, and has been hypothesized to exist in the closely related, primitively eusocial bumble bees. We provide the first strong and direct evidence that this is correct. Inside the nest, bumble bee foragers produce brief bursts of vibration (foraging activation pulses) at 594.5 Hz for 63±26 ms (velocityRMS=0.46±0.02mm/s, forceRMS=0.8±0.2 mN. Production of these vibrati...

  2. Man-Induced Vibrations

    DEFF Research Database (Denmark)

    Jönsson, Jeppe; Hansen, Lars Pilegaard


    concerned with spectator-induced vertical vibrations on grandstands. The idea is to use impulse response analysis and base the load description on the load impulse. If the method is feasable, it could be used in connection with the formulation of requirements in building codes. During the last two decades...... work has been done on the measurement of the exact load functions and related reponse analysis. A recent work using a spectral description has been performed by Per-Erik Erikson and includes a good literature survey. Bachmann and Ammann give a good overview of vibrations caused by human activity. Other...

  3. Vibrations and waves

    CERN Document Server

    Kaliski, S


    This book gives a comprehensive overview of wave phenomena in different media with interacting mechanical, electromagnetic and other fields. Equations describing wave propagation in linear and non-linear elastic media are followed by equations of rheological models, models with internal rotational degrees of freedom and non-local interactions. Equations for coupled fields: thermal, elastic, electromagnetic, piezoelectric, and magneto-spin with adequate boundary conditions are also included. Together with its companion volume Vibrations and Waves. Part A: Vibrations this work provides a wealth

  4. Spectroscopic study of Alzheimer's amyloid fibrils using terahertz time domain spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Euna; Kim, Jeonghoi; Han, Younho; Moon, Kiwon; Lim, Meehyun; Han, Haewook; Park, Joonhyuck; Kim, Sungjee [POSTECH, Pohang (Korea, Republic of)


    Alzheimer's disease, one of the most common neurodegenerative diseases, is characterized by extensive amyloid deposition. Amyloid deposits contain the abundant fibrils formed by amyloid β protein (Aβ). Because amyloid fibrils are associated with amyloid diseases, including Alzheimer's disease, type 2 diabetes, prion disease, Parkinson's disease, senile systemic amyloidosis and Huntington's disease, there has been considerable interest within the biomedical and biochemical research communities. In transmission electron microscopic (TEM)images, amyloid firils are 0.1∼10μm long and approximately 10nm wide. Amyloid fibrils commonly exhibit self assembled filaments, often described as twisted or parallel assemblies of finer protofilaments. They are formed by the spontaneous aggregation of a wide variety of peptides and proteins. Structural studies of amyloid fibrils have revealed that the common structural motif of virtually all amyloid fibrils consists of cross β sheets in which the peptide strands are arranged perpendicular to the long axis of the fiber. But little was known until recently about the molecular level structures of amyloid fibils. Therefore, spectroscopic investigation of both amyloid fibrils and Aβ at the molecular level can provide the significant evidence for the molecular understanding of amyloidogenesis and for the development of innovative therapeutic and diagnostic approaches. We used terahertz time domain spectroscopy (THz TDS)to investigate both Aβ and amyloid fibril. THz TDS, developed over the last two decades, is a powerful tool to extract the properties of biomaterials and provides unique spectral signatures of biomolecules within 0.1∼10THz, which exists between microwave and infrared frequency range. Current interest in THz radiation arises from its capability of probing the delocalized collective vibrational modes in proteins. Studying the collective modes of proteins in THz frequency range can play an

  5. 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


    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.

  6. Combined spectroscopic and quantum chemical studies of ezetimibe (United States)

    Prajapati, Preeti; Pandey, Jaya; Shimpi, Manishkumar R.; Srivastava, Anubha; Tandon, Poonam; Velaga, Sitaram P.; Sinha, Kirti


    Ezetimibe (EZT) is a hypocholesterolemic agent used for the treatment of elevated blood cholesterol levels as it lowers the blood cholesterol by blocking the absorption of cholesterol in intestine. Study aims to combine experimental and computational methods to provide insights into the structural and vibrational spectroscopic properties of EZT which is important for explaining drug substance physical and biological properties. Computational study on molecular properties of ezetimibe is presented using density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set. A detailed vibrational assignment has been done for the observed IR and Raman spectra of EZT. In addition to the conformational study, hydrogen bonding and molecular docking studies have been also performed. For conformational studies, the double well potential energy curves have been plotted for the rotation around the six flexible bonds of the molecule. UV absorption spectrum was examined in methanol solvent and compared with calculated one in solvent environment (IEF-PCM) using TD-DFT/6-31G basis set. HOMO-LUMO energy gap of both the conformers have also been calculated in order to predict its chemical reactivity and stability. The stability of the molecule was also examined by means of natural bond analysis (NBO) analysis. To account for the chemical reactivity and site selectivity of the molecules, molecular electrostatic potential (MEPS) map has been plotted. The combination of experimental and calculated results provide an insight into the structural and vibrational spectroscopic properties of EZT. In order to give an insight for the biological activity of EZT, molecular docking of EZT with protein NPC1L1 has been done.

  7. Vibration-reducing gloves: transmissibility at the palm of the hand in three orthogonal directions (United States)

    McDowell, Thomas W.; Dong, Ren G.; Welcome, Daniel E.; Xu, Xueyan S.; Warren, Christopher


    Vibration-reducing (VR) gloves are commonly used as a means to help control exposures to hand-transmitted vibrations generated by powered hand tools. The objective of this study was to characterise the vibration transmissibility spectra and frequency-weighted vibration transmissibility of VR gloves at the palm of the hand in three orthogonal directions. Seven adult males participated in the evaluation of seven glove models using a three-dimensional hand–arm vibration test system. Three levels of hand coupling force were applied in the experiment. This study found that, in general, VR gloves are most effective at reducing vibrations transmitted to the palm along the forearm direction. Gloves that are found to be superior at reducing vibrations in the forearm direction may not be more effective in the other directions when compared with other VR gloves. This casts doubts on the validity of the standardised glove screening test. Practitioner Summary This study used human subjects to measure three-dimensional vibration transmissibility of vibration-reducing gloves at the palm and identified their vibration attenuation characteristics. This study found the gloves to be most effective at reducing vibrations along the forearm direction. These gloves did not effectively attenuate vibration along the handle axial direction. PMID:24160755

  8. Optical and Spectroscopic Properties of Polymer Layers Doped with Rare Earth Ions


    Prajzler, Vaclav; Lyutakov, Oleksiy; Huttel, Ivan; Oswald, Jiri; Jerabek, Vitezslav


    We report on spectroscopic properties of the Polymethylmethacrylate and Epoxy Novolak Resin polymer doped with Rare Earth ions. Polymer layers were fabricated by a spin coating or by pouring the polymer into a bottomless mould placed on a quartz substrate. The fabricated polymer layers doped with RE ions were examined by infrared spectroscopy and IR spectroscopy of the samples revealed absorption bands corresponding to the O-H vibrations in the region from 3340 cm-1 to 3380 cm-1. Transmission...

  9. Composite Struts Would Damp Vibrations (United States)

    Dolgin, Benjamin P.


    New design of composite-material (fiber/matrix laminate) struts increases damping of longitudinal vibrations without decreasing longitudinal stiffness or increasing weight significantly. Plies with opposing chevron patterns of fibers convert longitudinal vibrational stresses into shear stresses in intermediate viscoelastic layer, which dissipate vibrational energy. Composite strut stronger than aluminum strut of same weight and stiffness.

  10. Ship Vibration Design Guide (United States)


    Frachtschiffen," Werft Reederie Hafen, 1925. 4-21 Noonan, E. F. "Vibration Considerations for 120,000 CM LNG Ships," NKF: Preliminary Report No. 7107, 25...Ship Response to Ice - A Second Season by C. Daley, J. W. St. John, R. Brown, J. Meyer , and I. Glen 1990 SSC-340 Ice Forces and Ship Response to Ice

  11. Compact Vibration Damper (United States)

    Ivanco, Thomas G. (Inventor)


    A vibration damper includes a rigid base with a mass coupled thereto for linear movement thereon. Springs coupled to the mass compress in response to the linear movement along either of two opposing directions. A converter coupled to the mass converts the linear movement to a corresponding rotational movement. A rotary damper coupled to the converter damps the rotational movement.

  12. Vibrations and Eigenvalues

    Indian Academy of Sciences (India)

    The vibrating string problem is the source of much mathematicsand physics. This article describes Lagrange's formulationof a discretised version of the problem and its solution.This is also the first instance of an eigenvalue problem. Author Affiliations. Rajendra Bhatia1. Ashoka University, Rai, Haryana 131 029, India.

  13. Blade Vibration Measurement System (United States)

    Platt, Michael J.


    The Phase I project successfully demonstrated that an advanced noncontacting stress measurement system (NSMS) could improve classification of blade vibration response in terms of mistuning and closely spaced modes. The Phase II work confirmed the microwave sensor design process, modified the sensor so it is compatible as an upgrade to existing NSMS, and improved and finalized the NSMS software. The result will be stand-alone radar/tip timing radar signal conditioning for current conventional NSMS users (as an upgrade) and new users. The hybrid system will use frequency data and relative mode vibration levels from the radar sensor to provide substantially superior capabilities over current blade-vibration measurement technology. This frequency data, coupled with a reduced number of tip timing probes, will result in a system capable of detecting complex blade vibrations that would confound traditional NSMS systems. The hardware and software package was validated on a compressor rig at Mechanical Solutions, Inc. (MSI). Finally, the hybrid radar/tip timing NSMS software package and associated sensor hardware will be installed for use in the NASA Glenn spin pit test facility.

  14. Vibration Sensitive Keystroke Analysis

    NARCIS (Netherlands)

    Lopatka, M.; Peetz, M.-H.; van Erp, M.; Stehouwer, H.; van Zaanen, M.


    We present a novel method for performing non-invasive biometric analysis on habitual keystroke patterns using a vibration-based feature space. With the increasing availability of 3-D accelerometer chips in laptop computers, conventional methods using time vectors may be augmented using a distinct

  15. Using the Antenna Effect as a Spectroscopic Tool; Photophysics and Solution Thermodynamics of the Model Luminescent Hydroxypyridonate Complex [EuIII(3,4,3-LI(1,2-HOPO))]-

    Energy Technology Data Exchange (ETDEWEB)

    Abergel, Rebecca J.; D' Aleo, Anthony; Ng Pak Leung, Clara; Shuh, David; Raymond, Kenneth


    While widely used in bioassays, the spectrofluorimetric method described here uses the antenna effect as a tool to probe the thermodynamic parameters of ligands that sensitize lanthanide luminescence. The Eu3+ coordination chemistry, solution thermodynamic stability and photophysical properties of the spermine-based hydroxypyridonate octadentate chelator 3,4,3-LI(1,2-HOPO) are reported. The complex [EuIII(3,4,3-LI(1,2-HOPO))]- luminesces with a long lifetime (805 mu s) and a quantum yield of 7.0percent in aqueous solution, at pH 7.4. These remarkable optical properties were exploited to determine the high (and proton-independent) stability of the complex (log beta 110 = 20.2(2)) and to define the influence of the ligand scaffold on the stability and photophysical properties.

  16. Spectroscopic sensors for in-line bioprocess monitoring in research and pharmaceutical industrial application. (United States)

    Claßen, Jens; Aupert, Florian; Reardon, Kenneth F; Solle, Dörte; Scheper, Thomas


    The use of spectroscopic sensors for bioprocess monitoring is a powerful tool within the process analytical technology (PAT) initiative of the US Food and Drug Administration. Spectroscopic sensors enable the simultaneous real-time bioprocess monitoring of various critical process parameters including biological, chemical, and physical variables during the entire biotechnological production process. This potential can be realized through the combination of spectroscopic measurements (UV/Vis spectroscopy, IR spectroscopy, fluorescence spectroscopy, and Raman spectroscopy) with multivariate data analysis to obtain relevant process information out of an enormous amount of data. This review summarizes the newest results from science and industry after the establishment of the PAT initiative and gives a critical overview of the most common in-line spectroscopic techniques. Examples are provided of the wide range of possible applications in upstream processing and downstream processing of spectroscopic sensors for real-time monitoring to optimize productivity and ensure product quality in the pharmaceutical industry.

  17. Accurate spectroscopic characterization of protonated oxirane: a potential prebiotic species in Titan's atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Puzzarini, Cristina [Dipartimento di Chimica " Giacomo Ciamician," Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy); Ali, Ashraf [NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Biczysko, Malgorzata; Barone, Vincenzo, E-mail: [Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa (Italy)


    An accurate spectroscopic characterization of protonated oxirane has been carried out by means of state-of-the-art computational methods and approaches. The calculated spectroscopic parameters from our recent computational investigation of oxirane together with the corresponding experimental data available were used to assess the accuracy of our predicted rotational and IR spectra of protonated oxirane. We found an accuracy of about 10 cm{sup –1} for vibrational transitions (fundamentals as well as overtones and combination bands) and, in relative terms, of 0.1% for rotational transitions. We are therefore confident that the spectroscopic data provided herein are a valuable support for the detection of protonated oxirane not only in Titan's atmosphere but also in the interstellar medium.

  18. Spectroscopic and structural elucidation of alanyl-containing dipeptides and their hydrogensquarates (United States)

    Koleva, Bojidarka B.; Kolev, Tsonko M.; Spiteller, Michael


    The hydrogensquarates of alanyl-containing dipeptides glycylalanine ( H-Gly-Ala-OH) and alanylalanine ( H-Ala-Ala-OH) are characterized structurally by means of quantum chemical ab initio calculations, solid-state linear-dichroic infrared (IR-LD) spectroscopy, 1H and 13C NMR data, ESI-MS, HPLC-MS/MS, TGV and DSC methods. The structures consist in positive charged peptide moiety and negative hydrogensquarate anion (HSq -), stabilizing by strong intermolecular hydrogen bonds. The theoretical and IR-LD spectroscopic data are compared with corresponding ones of zwitterion dipeptides with a view to understanding the structural and conformational changes as well as the IR-spectroscopic ones as a result of hydrogensquarates formation. The strong overlapped and complicated IR-spectroscopic bands typical for hydrogensquarates in solid-state are assigned supporting with the presented vibrational analysis of the dipeptides and of the hydrogensqauarate anion.

  19. Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile

    Energy Technology Data Exchange (ETDEWEB)

    Kolesniková, L.; Alonso, E. R.; Mata, S.; Alonso, J. L. [Grupo de Espectroscopia Molecular (GEM), Edificio Quifima, Área de Química-Física, Laboratorios de Espectroscopia y Bioespectroscopia, Parque Científico UVa, Unidad Asociada CSIC, Universidad de Valladolid, E-47011 Valladolid (Spain)


    We report a detailed spectroscopic investigation of the interstellar aminoacetonitrile, a possible precursor molecule of glycine. Using a combination of Stark and frequency-modulation microwave and millimeter wave spectroscopies, we observed and analyzed the room-temperature rotational spectra of 29 excited states with energies up to 1000 cm{sup −1}. We also observed the {sup 13}C isotopologues in the ground vibrational state in natural abundance (1.1%). The extensive data set of more than 2000 new rotational transitions will support further identifications of aminoacetonitrile in the interstellar medium.

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

    Directory of Open Access Journals (Sweden)

    Jednačak, T.


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

  1. Vibrational spectroscopy and imaging: applications for tissue engineering. (United States)

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


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

  2. Animal Communications Through Seismic Vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Hill, Peggy (University of Tulsa)


    Substrate vibration has been important to animals as a channel of communication for millions of years, but our literature on vibration in this context of biologically relevant information is only decades old. The jaw mechanism of the earliest land vertebrates allowed them to perceive substrate vibrations as their heads lay on the ground long before airborne sounds could be heard. Although the exact mechanism of vibration production and the precise nature of the wave produced are not always understood, recent development of affordable instrumentation to detect and measure vibrations has allowed researchers to answer increasingly sophisticated questions about how animals send and receive vibration signals. We now know that vibration provides information used in predator defense, prey detection, recruitment to food, mate choice, intrasexual competition, and maternal/brood social interactions in a variety of insect orders, spiders, crabs, scorpions, chameleons, frogs, golden moles, mole rats, kangaroos rats, wallabies, elephants and bison.

  3. Spectroscopic analysis of optoelectronic semiconductors

    CERN Document Server

    Jimenez, Juan


    This book deals with standard spectroscopic techniques which can be used to analyze semiconductor samples or devices, in both, bulk, micrometer and submicrometer scale. The book aims helping experimental physicists and engineers to choose the right analytical spectroscopic technique in order to get specific information about their specific demands. For this purpose, the techniques including technical details such as apparatus and probed sample region are described. More important, also the expected outcome from experiments is provided. This involves also the link to theory, that is not subject of this book, and the link to current experimental results in the literature which are presented in a review-like style. Many special spectroscopic techniques are introduced and their relationship to the standard techniques is revealed. Thus the book works also as a type of guide or reference book for people researching in optical spectroscopy of semiconductors.

  4. Vibrational Action Spectroscopy of Solids: New Surface-Sensitive Technique (United States)

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


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

  5. Vibrational Probes: From Small Molecule Solvatochromism Theory and Experiments to Applications in Complex Systems. (United States)

    Błasiak, Bartosz; Londergan, Casey H; Webb, Lauren J; Cho, Minhaeng


    The vibrational frequency of a chosen normal mode is one of the most accurately measurable spectroscopic properties of molecules in condensed phases. Accordingly, infrared absorption and Raman scattering spectroscopy have provided valuable information on both distributions and ensemble-average values of molecular vibrational frequencies, and these frequencies are now routinely used to investigate structure, conformation, and even absolute configuration of chemical and biological molecules of interest. Recent advancements in coherent time-domain nonlinear vibrational spectroscopy have allowed the study of heterogeneous distributions of local structures and thermally driven ultrafast fluctuations of vibrational frequencies. To fully utilize IR probe functional groups for quantitative bioassays, a variety of biological and chemical techniques have been developed to site-specifically introduce vibrational probe groups into proteins and nucleic acids. These IR-probe-labeled biomolecules and chemically reactive systems are subject to linear and nonlinear vibrational spectroscopic investigations and provide information on the local electric field, conformational changes, site-site protein contacts, and/or function-defining features of biomolecules. A rapidly expanding library of data from such experiments requires an interpretive method with atom-level chemical accuracy. However, despite prolonged efforts to develop an all-encompassing theory for describing vibrational solvatochromism and electrochromism as well as dynamic fluctuations of instantaneous vibrational frequencies, purely empirical and highly approximate theoretical models have often been used to interpret experimental results. They are, in many cases, based on the simple assumption that the vibrational frequency of an IR reporter is solely dictated by electric potential or field distribution around the vibrational chromophore. Such simplified description of vibrational solvatochromism generally referred to as

  6. Rotational spectra of vibrationally excited CCH and CCD. (United States)

    Killian, T C; Gottlieb, C A; Thaddeus, P


    The millimeter-wave rotational spectra of the lowest bending and stretching vibrational levels of CCH and CCD were observed in a low pressure discharge through acetylene and helium. The rotational, centrifugal distortion, and fine structure constants were determined for the (02(0)0) and (02(2)0) bending states, the (100) and (001) stretching levels, and the (011) combination level of CCH. The same pure bending and stretching levels, and the (110) combination level were observed in CCD. Apparent anomalies in the spectroscopic constants in the bending states were shown to be due to l-type resonances. Hyperfine constants, which in CCH are sensitive to the degree of admixture of the A 2Pi excited electronic state, were determined in the excited vibrational levels of both isotopic species. Theoretical Fermi contact and dipole-dipole hyperfine constants calculated by Peric et al. [J. Mol. Spectrosc. 150, 70 (1991)] were found to be in excellent agreement with the measured constants. In CCD, new rotational lines tentatively assigned to the (100) level largely on the basis of the observed hyperfine structure support the assignment of the C-H stretching fundamental (nu1) by Stephens et al. [J. Mol. Struct. 190, 41 (1988)]. Rotational lines in the excited vibrational levels of CCH are fairly intense in our discharge source because the vibrational excitation temperatures of the bending vibrational levels and the (110) and (011) combination levels are only about 100 K higher than the gas kinetic temperature, unlike the higher frequency stretching vibrations, where the excitation temperatures are five to ten times higher.

  7. Vibration Attenuation of Plate Using Multiple Vibration Absorbers

    Directory of Open Access Journals (Sweden)

    Zaman Izzuddin


    Full Text Available Vibrations are undesired phenomenon and it can cause harm, distress and unsettling influence to the systems or structures, for example, aircraft, automobile, machinery and building. One of the approach to limit this vibration by introducing passive vibration absorber attached to the structure. In this paper, the adequacy of utilizing passive vibration absorbers are investigated. The vibration absorber system is designed to minimize the vibration of a thin plate fixed along edges. The plate’s vibration characteristics, such as, natural frequency and mode shape are determined using three techniques: theoretical equations, finite element (FE analysis and experiment. The results demonstrate that the first four natural frequencies of fixed-fixed ends plate are 48, 121, 193 and 242 Hz, and these results are corroborated well with theoretical, FE simulation and experiment. The experiment work is further carried out with attached single and multiple vibration absorbers onto plate by tuning the absorber’s frequency to match with the excitation frequency. The outcomes depict that multiple vibration absorbers are more viable in lessening the global structural vibration.

  8. Metrology of vibration measurements by laser techniques (United States)

    von Martens, Hans-Jürgen


    Metrology as the art of careful measurement has been understood as uniform methodology for measurements in natural sciences, covering methods for the consistent assessment of experimental data and a corpus of rules regulating application in technology and in trade and industry. The knowledge, methods and tools available for precision measurements can be exploited for measurements at any level of uncertainty in any field of science and technology. A metrological approach to the preparation, execution and evaluation (including expression of uncertainty) of measurements of translational and rotational motion quantities using laser interferometer methods and techniques will be presented. The realization and dissemination of the SI units of motion quantities (vibration and shock) have been based on laser interferometer methods specified in international documentary standards. New and upgraded ISO standards are reviewed with respect to their suitability for ensuring traceable vibration measurements and calibrations in an extended frequency range of 0.4 Hz to higher than 100 kHz. Using adequate vibration exciters to generate sufficient displacement or velocity amplitudes, the upper frequency limits of the laser interferometer methods specified in ISO 16063-11 for frequencies <= 10 kHz can be expanded to 100 kHz and beyond. A comparison of different methods simultaneously used for vibration measurements at 100 kHz will be demonstrated. A statistical analysis of numerous experimental results proves the highest accuracy achievable currently in vibration measurements by specific laser methods, techniques and procedures (i.e. measurement uncertainty 0.05 % at frequencies <= 10 kHz, <= 1 % up to 100 kHz).

  9. FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine. (United States)

    Almutairi, Maha S; Alanazi, Amer M; Al-Abdullah, Ebtehal S; El-Emam, Ali A; Pathak, Shilendra K; Srivastava, Ruchi; Prasad, Onkar; Sinha, Leena


    FT-Raman and FT-IR spectra of the title compound 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine were recorded and investigated. The DFT/B3LYP/6-311++G(d,p) method was used to compute the vibrational wavenumbers. A good coherence between experimental and theoretical wavenumbers shows the preciseness of the assignments. NLO properties like the dipole moment, polarizability, first static hyperpolarizability, molecular electrostatic potential surface and contour map have been calculated to get a better cognizance of the properties of the title molecule. Natural bond orbital analysis has been applied to estimate the stability of the molecule arising from charge delocalization. The molecular docking studies concede that title compound may exhibit HIV-1 Protease 1N49 inhibitory activity. Copyright © 2014 Elsevier B.V. All rights reserved.

  10. Signature of nonadiabatic coupling in excited-state vibrational modes. (United States)

    Soler, Miguel A; Nelson, Tammie; Roitberg, Adrian E; Tretiak, Sergei; Fernandez-Alberti, Sebastian


    Using analytical excited-state gradients, vibrational normal modes have been calculated at the minimum of the electronic excited-state potential energy surfaces for a set of extended conjugated molecules with different coupling between them. Molecular model systems composed of units of polyphenylene ethynylene (PPE), polyphenylenevinylene (PPV), and naphthacene/pentacene (NP) have been considered. In all cases except the NP model, the influence of the nonadiabatic coupling on the excited-state equilibrium normal modes is revealed as a unique highest frequency adiabatic vibrational mode that overlaps with the coupling vector. This feature is removed by using a locally diabatic representation in which the effect of NA interaction is removed. Comparison of the original adiabatic modes with a set of vibrational modes computed in the locally diabatic representation demonstrates that the effect of nonadiabaticity is confined to only a few modes. This suggests that the nonadiabatic character of a molecular system may be detected spectroscopically by identifying these unique state-specific high frequency vibrational modes.

  11. Near-infrared and Mid-infrared Spectroscopic Techniques for a Fast and Nondestructive Quality Control of Thymi herba. (United States)

    Pezzei, Cornelia K; Schönbichler, Stefan A; Hussain, Shah; Kirchler, Christian G; Huck-Pezzei, Verena A; Popp, Michael; Krolitzek, Justine; Bonn, Günther K; Huck, Christian W


    In this study, novel near-infrared and attenuated total reflectance mid-infrared spectroscopic methods coupled with multivariate data analysis were established enabling the determination of thymol, rosmarinic acid, and the antioxidant capacity of Thymi herba. A new high-performance liquid chromatography method and UV-Vis spectroscopy were applied as reference methods. Partial least squares regressions were carried out as cross and test set validations. To reduce systematic errors, different data pretreatments, such as multiplicative scatter correction, 1st derivative, or 2nd derivative, were applied on the spectra. The performances of the two infrared spectroscopic techniques were evaluated and compared. In general, attenuated total reflectance mid-infrared spectroscopy demonstrated a slightly better predictive power (thymol: coefficient of determination = 0.93, factors = 3, ratio of performance to deviation = 3.94; rosmarinic acid: coefficient of determination = 0.91, factors = 3, ratio of performance to deviation = 3.35, antioxidant capacity: coefficient of determination = 0.87, factors = 2, ratio of performance to deviation = 2.80; test set validation) than near-infrared spectroscopy (thymol: coefficient of determination = 0.90, factors = 6, ratio of performance to deviation = 3.10; rosmarinic acid: coefficient of determination = 0.92, factors = 6, ratio of performance to deviation = 3.61, antioxidant capacity: coefficient of determination = 0.91, factors = 6, ratio of performance to deviation = 3.42; test set validation). The capability of infrared vibrational spectroscopy as a quick and simple analytical tool to replace conventional time and chemical consuming analyses for the quality control of T. herba could be demonstrated. Georg Thieme Verlag KG Stuttgart · New York.

  12. Atropisomerism at C ̶ N bonds: Structural conformations and vibrational spectral study of Iminothiazoline Derivatives with density functional theoretical optimizations

    Directory of Open Access Journals (Sweden)



    Full Text Available The isolation of the pair atropisomers of the both iminothiazoline derivatives and the spectroscopic analytical of the compound have been computed using B3LYP/6-31G(d,p level to derive the equilibrium geometry, conformational stability, molecular orbital energies and vibrational frequencies was studied in this paper.

  13. Good vibrations. [Hydraulic turbines

    Energy Technology Data Exchange (ETDEWEB)

    Reynolds, P.


    The latest developments in the Voith Turbine Control and Automation System (VTLS), which couples digital control technology to hydropower plant equipment, are described. Prominent among these is the vibration diagnostics module for hydraulic turbines. It provides machine-specific diagnostic logic for a vibration monitoring and analysis system. Of the two other VTLS modules described, the operation module optimizes the control of a power plant with three or more turbines by considering the individual properties of each in turn, recommending which should be run, and how, in order to partition the load for a required power output. The cavitation module is a diagnostic system which enables the limits of operation of the turbines to be extended to bands just outside those determined by cavitation calculations. (3 figures). (UK)

  14. Pickin’ up good vibrations

    CERN Multimedia

    Katarina Anthony


    In preparation for the civil engineering work on the HL-LHC, vibration measurements were carried out at the LHC’s Point 1 last month. These measurements will help evaluate how civil engineering work could impact the beam, and will provide crucial details about the site’s geological make-up before construction begins.   A seismic truck at Point 1 generated wave-like vibrations measured by EN/MME. From carrying out R&D to produce state-of-the-art magnets to developing innovative, robust materials capable of withstanding beam impact, the HL-LHC is a multi-faceted project involving many groups and teams across CERN’s departments. It was in this framework that the project management mandated CERN's Mechanical and Materials Engineering (EN/MME) group to measure the propagation of vibrations around Point 1. Their question: can civil engineering work for the HL-LHC – the bulk of which is scheduled for LS2 – begin while the LHC is running? Alth...

  15. Vibrational stability of graphene

    Directory of Open Access Journals (Sweden)

    Yangfan Hu


    Full Text Available The mechanical stability of graphene as temperature rises is analyzed based on three different self-consistent phonon (SCP models. Compared with three-dimensional (3-D materials, the critical temperature Ti at which instability occurs for graphene is much closer to its melting temperature Tm obtained from Monte Carlo simulation (Ti ≃ 2Tm, K. V. Zakharchenko, A. Fasolino, J. H. Los, and M. I. Katsnelson, J. Phys. Condens. Matter 23, 202202. This suggests that thermal vibration plays a significant role in melting of graphene while melting for 3-D materials is often dominated by topologic defects. This peculiar property of graphene derives from its high structural anisotropy, which is characterized by the vibrational anisotropic coefficient (VAC, defined upon its Lindermann ratios in different directions. For any carbon based material with a graphene-like structure, the VAC value must be smaller than 5.4 to maintain its stability. It is also found that the high VAC value of graphene is responsible for its negative thermal expansion coefficient at low temperature range. We believe that the VAC can be regarded as a new criterion concerning the vibrational stability of any low-dimensional (low-D materials.

  16. Spectroscopic Classification of Two Supernovae (United States)

    Gomez, S.; Blanchard, P.; Nicholl, M.; Berger, E.


    We obtained optical spectroscopic observations of 2 transients reported to the Transient Name Server by the ATLAS survey (Tonry et al. 2011, PASP, 123, 58; Tonry et al., ATel #8680) and the Pan-STARRS Survey for Transients (PSST; Huber et al., ATel #7153;

  17. Structure, spectra and antioxidant action of ascorbic acid studied by density functional theory, Raman spectroscopic and nuclear magnetic resonance techniques. (United States)

    Singh, Gurpreet; Mohanty, B P; Saini, G S S


    Structure, vibrational and nuclear magnetic resonance spectra, and antioxidant action of ascorbic acid towards hydroxyl radicals have been studied computationally and in vitro by ultraviolet-visible, nuclear magnetic resonance and vibrational spectroscopic techniques. Time dependant density functional theory calculations have been employed to specify various electronic transitions in ultraviolet-visible spectra. Observed chemical shifts and vibrational bands in nuclear magnetic resonance and vibrational spectra, respectively have been assigned with the help of calculations. Changes in the structure of ascorbic acid in aqueous phase have been examined computationally and experimentally by recording Raman spectra in aqueous medium. Theoretical calculations of the interaction between ascorbic acid molecule and hydroxyl radical predicted the formation of dehydroascorbic acid as first product, which has been confirmed by comparing its simulated spectra with the corresponding spectra of ascorbic acid in presence of hydrogen peroxide. Copyright © 2015 Elsevier B.V. All rights reserved.


    Directory of Open Access Journals (Sweden)

    Smirnov Vladimir Alexandrovich


    Full Text Available The article deals with the probability analysis for a vibration isolation system of high-precision equipment, which is extremely sensitive to low-frequency oscillations even of submicron amplitude. The external sources of low-frequency vibrations may include the natural city background or internal low-frequency sources inside buildings (pedestrian activity, HVAC. Taking Gauss distribution into account, the author estimates the probability of the relative displacement of the isolated mass being still lower than the vibration criteria. This problem is being solved in the three dimensional space, evolved by the system parameters, including damping and natural frequency. According to this probability distribution, the chance of exceeding the vibration criteria for a vibration isolation system is evaluated. Optimal system parameters - damping and natural frequency - are being developed, thus the possibility of exceeding vibration criteria VC-E and VC-D is assumed to be less than 0.04.

  19. Random vibrations theory and practice

    CERN Document Server

    Wirsching, Paul H; Ortiz, Keith


    Random Vibrations: Theory and Practice covers the theory and analysis of mechanical and structural systems undergoing random oscillations due to any number of phenomena— from engine noise, turbulent flow, and acoustic noise to wind, ocean waves, earthquakes, and rough pavement. For systems operating in such environments, a random vibration analysis is essential to the safety and reliability of the system. By far the most comprehensive text available on random vibrations, Random Vibrations: Theory and Practice is designed for readers who are new to the subject as well as those who are familiar with the fundamentals and wish to study a particular topic or use the text as an authoritative reference. It is divided into three major sections: fundamental background, random vibration development and applications to design, and random signal analysis. Introductory chapters cover topics in probability, statistics, and random processes that prepare the reader for the development of the theory of random vibrations a...

  20. Topological material layout in plates for vibration suppression and wave propagation control

    DEFF Research Database (Denmark)

    Larsen, Anders Astrup; Laksafoss, B.; Jensen, Jakob Søndergaard


    plate theory coupled with analytical sensitivity analysis using the adjoint method and an iterative design update procedure based on a mathematical programming tool. We demonstrate the capability of the method by designing bi-material plates that, when subjected to harmonic excitation, either......We propose a topological material layout method to design elastic plates with optimized properties for vibration suppression and guided transport of vibration energy. The gradient-based optimization algorithm is based on a finite element model of the plate vibrations obtained using the Mindlin...... effectively suppress the overall vibration level or alternatively transport energy in predefined paths in the plates, including the realization of a ring wave device....

  1. Raman spectroscopic investigation of the chemopreventive response of naringenin and its nanoparticles in DMBA-induced oral carcinogenesis (United States)

    Krishnakumar, N.; Sulfikkarali, N. K.; Manoharan, S.; Venkatachalam, P.


    Raman spectroscopy is a vibrational spectroscopic technique that can be used to optically probe the biomolecular changes associated with tumor progression. The aim of the present study is to investigate the biomolecular changes in chemopreventive response of prepared naringenin-loaded nanoparticles (NARNPs) relative to efficacy of free naringenin (NAR) during 7,12-dimethyl benz(a)anthracene (DMBA)-induced oral carcinogenesis by Fourier Transform Raman (FT-Raman) spectroscopy. Oral squamous cell carcinoma (OSCC) was developed in the buccal pouch of golden Syrian hamsters by painting with 0.5% DMBA in liquid paraffin three times a week for 14 weeks. Raman spectra differed significantly between the control and tumor tissues, with tumors showing higher percentage signals for nucleic acids, phenylalanine and tryptophan and a lower in the percentage of phospholipids. Moreover, oral administration of free NAR and NARNPs significantly increased phospholipids and decreased the levels of tryptophan, phenylalanine and nucleic acid contents. On a comparative basis, NARNPs was found to have a more potent antitumor effect than free NAR in completely preventing the formation of squamous cell carcinoma and in improving the biochemical status to a normal range in DMBA-induced oral carcinogenesis. The present study further suggest that Raman spectroscopy could be a valuable tool for rapid and sensitive detection of specific biomolecular changes in response to chemopreventive agents.

  2. Raman Spectroscopic Investigation of Dyes in Spices (United States)

    Uhlemann, Ute; Ramoji, Anuradha; Rösch, Petra; Da Costa Filho, Paulo Augusto; Robert, Fabien; Popp, Jürgen


    In this study, a number of synthetic colorants for spices have been investigated by means of Raman spectroscopy, resonance Raman spectroscopy, and surface enhanced (resonance) Raman spectroscopy (SER(S)). The aim of the study was the determination of limits of detection for each dye separately and in binary mixtures of dyes in spiked samples of the spices. Most of the investigated dyes have been azo dyes, some being water-soluble, the other being fat-soluble. Investigating the composition of food preparations is an ongoing and important branch of analytical sciences. On one hand, new ingredients have to be analyzed with regard to their contents, on the other hand, raw materials that have been tampered have to be eliminated from food production processes. In the last decades, the various Raman spectroscopic methods have proven to be successful in many areas of life and materials sciences. The ability of Raman spectroscopy to distinguish even structural very similar analytes by means of their vibrational fingerprint will also be important in this study. Nevertheless, Raman scattering is a very weak process that is oftentimes overlaid by matrix interferences or fluorescence. In order to achieve limits of detection in the nanomolar range, the signal intensity has to be increased. According to the well-known equations, there are several ways of achieving this increase: •increasing sample concentration •increasing laser power •decreasing the laser wavelength •using electronic resonance •increasing the local electromagnetic field In this study, nearly all of the above-mentioned principles were applied. In a first step, all dyes were investigated in solution at different concentrations to determine a limit of detection. In the second step, spiked spice samples have been extracted with a variety of solvents and process parameters tested. To lower the limit of detection even further, SERS spectroscopy has been used as well in as out of electronic resonance.

  3. Structural and Spectroscopic Properties of Water Around Small Hydrophobic Solutes (United States)

    Montagna, Maria; Sterpone, Fabio; Guidoni, Leonardo


    We investigated the structural, dynamical and spectroscopic properties of water molecules around a solvated methane by means of Car-Parrinello molecular dynamics simulations. Despite their mobility, in the first-shell water molecules are dynamically displaced in a clathrate-like cage around the hydrophobic solute. No significant differences in water geometrical parameters, in molecular dipole moments or in hydrogen bonding properties are observed between in-shell and out-shell molecules, indicating that liquid water can accommodate a small hydrophobic solute without altering its structural properties. The calculated contribution of the first shell water molecules to the infrared spectra does not show significant differences with respect the bulk signal once the effects of the missing polarization of second-shell molecules has been taken into account. Small fingerprints of the clathrate-like structure appear in the vibrational density of states in the libration and OH stretching regions. PMID:22946539

  4. The Effect of a Mechanical Arm System on Portable Grinder Vibration Emissions. (United States)

    McDowell, Thomas W; Welcome, Daniel E; Warren, Christopher; Xu, Xueyan S; Dong, Ren G


    Mechanical arm systems are commonly used to support powered hand tools to alleviate ergonomic stressors related to the development of workplace musculoskeletal disorders. However, the use of these systems can increase exposure times to other potentially harmful agents such as hand-transmitted vibration. To examine how these tool support systems affect tool vibration, the primary objectives of this study were to characterize the vibration emissions of typical portable pneumatic grinders used for surface grinding with and without a mechanical arm support system at a workplace and to estimate the potential risk of the increased vibration exposure time afforded by the use of these mechanical arm systems. This study also developed a laboratory-based simulated grinding task based on the ISO 28927-1 (2009) standard for assessing grinder vibrations; the simulated grinding vibrations were compared with those measured during actual workplace grinder operations. The results of this study demonstrate that use of the mechanical arm may provide a health benefit by reducing the forces required to lift and maneuver the tools and by decreasing hand-transmitted vibration exposure. However, the arm does not substantially change the basic characteristics of grinder vibration spectra. The mechanical arm reduced the average frequency-weighted acceleration by about 24% in the workplace and by about 7% in the laboratory. Because use of the mechanical arm system can increase daily time-on-task by 50% or more, the use of such systems may actually increase daily time-weighted hand-transmitted vibration exposures in some cases. The laboratory acceleration measurements were substantially lower than the workplace measurements, and the laboratory tool rankings based on acceleration were considerably different than those from the workplace. Thus, it is doubtful that ISO 28927-1 is useful for estimating workplace grinder vibration exposures or for predicting workplace grinder acceleration rank

  5. Chaotic vortex induced vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, J.; Sheridan, J. [Fluids Laboratory for Aeronautical and Industrial Research (FLAIR), Department of Mechanical and Aerospace Engineering, Monash University, Melbourne, Victoria 3800 (Australia); Leontini, J. S. [Department of Mechanical and Product Design Engineering, Swinburne University of Technology, Hawthorn, Victoria 3122 (Australia); Lo Jacono, D. [Institut de Mécanique des Fluides de Toulouse (IMFT), CNRS, UPS and Université de Toulouse, 31400 Toulouse (France)


    This study investigates the nature of the dynamic response of an elastically mounted cylinder immersed in a free stream. A novel method is utilized, where the motion of the body during a free vibration experiment is accurately recorded, and then a second experiment is conducted where the cylinder is externally forced to follow this recorded trajectory. Generally, the flow response during both experiments is identical. However, particular regimes exist where the flow response is significantly different. This is taken as evidence of chaos in these regimes.

  6. Lattice Vibrations in Chlorobenzenes:

    DEFF Research Database (Denmark)

    Reynolds, P. A.; Kjems, Jørgen; White, J. W.


    Lattice vibrational dispersion curves for the ``intermolecular'' modes in the triclinic, one molecule per unit cell β phase of p‐C6D4Cl2 and p‐C6H4Cl2 have been obtained by inelastic neutron scattering. The deuterated sample was investigated at 295 and at 90°K and a linear extrapolation to 0°K...... was applied in order to correct for anharmonic effects. Calculations based on the atom‐atom model for van der Waals' interaction and on general potential parameters for the aromatic compounds agree reasonably well with the experimental observations. There is no substantial improvement in fit obtained either...

  7. Improved Models for Prediction of Locally Intense Aeroacoustic Loads and Vibration Environments Project (United States)

    National Aeronautics and Space Administration — ATA Engineering, Inc. proposes an STTR program to develop innovative tools and methods that will significantly improve the accuracy of random vibration response...

  8. The Shock and Vibration Digest. Volume 18, Number 5 (United States)


    Exposure to Vibrating Tools M. Bovenzi La Medicina del Lavoro, 2i, pp 313-321 (1984) 4 figs, 4 tables, 14 refs (in Italian) KEY WORDS: Human... Interna - tional Computers in Engin ’ting Conference and Exhibit], Chicago, IL (212-, 05-7057) 20-24 International Computeta in Engineering Conference

  9. Quantum dynamics of vibrational excitations and vibrational charge ...

    Indian Academy of Sciences (India)

    Quantum dynamics of vibrational excitations and vibrational charge transfer processes in H+ + O2 collisions at collision energy 23 eV ... The Fritz Haber Research Centre and The Department of Physical Chemisry, Hebrew University of Jerusalem, Jerusalem, Israel 91904; Department of Chemistry, Indian Institute of ...

  10. The effects of ligand substitution and deuteriation on the spectroscopic and photophysical properties of [Ru(LL)(CN)(4)](2-) complexes

    NARCIS (Netherlands)

    Kovacs, Margit; Ronayne, Kate L.; Browne, Wesley R.; Henry, William; Vos, Johannes G.; McGarvey, John J.; Horvath, Attila


    The spectroscopic characterisation of a series of [Ru(LL)(CN)(4)](2-) complexes, where LL = 1,10-phenanthroline (phen) and its methyl- and phenyl-substituted derivatives and several deuteriated isotopologues are reported. The optical and vibrational properties of these complexes are compared with

  11. Study of the break reaction of Be{sup 11} on Ti{sup 48} target; the towing mode: a spectroscopic tool for the study of nuclei; Etude de la reaction de cassure du {sup 11}Be sur cible de {sup 48}Ti; le towing mode, un outil spectroscopique pour l'etude des noyaux

    Energy Technology Data Exchange (ETDEWEB)

    Lima, V


    In a towing mode reaction the projectile picks up a nucleon from the target and then breaks up by emitting one nucleon. The velocity of the emitted nucleon is boosted by the projectile velocity, leading to the emission of the nucleon in a narrow cone around the direction of the scattered projectile. This work is dedicated to the towing mode in halo nuclei such as Be{sup 11}. The experiment was performed at Ganil facility by bombarding a Ti{sup 48} target with a 41 MeV per nucleon Be{sup 11} beam, the reaction studied is: Ti{sup 48}(Be{sup 11}, Be{sup 10} + n + {gamma}). The first chapter reviews the various nuclear processes that take place when 2 nuclei collide with a particular attention for the towing mode. The second chapter is dedicated to solving the time dependant Schroedinger equation (TDSE) in order to assess the impact of various parameters such as incident energy, target charge or the linking energy of the nucleon, on the towing mode reaction. The third chapter deals with the experimental equipment and set-up including detectors and the data acquisition system. Computerized simulations have been performed in order to assess the efficiency of the detecting system, they are presented in the fourth chapter. A comparison between experimental data and the results from TDSE solving, concerning the energy spectra of the emitted particles, has enabled the author to deduce the spectroscopic factors for the different contributions of the fundamental state of Be{sup 11}, they are presented in the last chapter. The cross-sections of the towing mode are of the magnitude of several tens of milli-barns in the case of weakly bound nuclei like Be{sup 11} which make it an efficient tool to study intern structure of nuclei. (A.C.)

  12. Assessment of hand-transmitted vibration exposure from motorized forks used for beach-cleaning operations. (United States)

    McDowell, Thomas W; Welcome, Daniel E; Warren, Christopher; Xu, Xueyan S; Dong, Ren G


    Motorized vibrating manure forks were used in beach-cleaning operations following the massive Deepwater Horizon oil spill in the Gulf of Mexico during the summer of 2010. The objectives of this study were to characterize the vibration emissions of these motorized forks and to provide a first approximation of hand-transmitted vibration exposures to workers using these forks for beach cleaning. Eight operators were recruited to operate the motorized forks during this laboratory study. Four fork configurations were used in the study; two motor speeds and two fork basket options were evaluated. Accelerations were measured near each hand as the operators completed the simulated beach-cleaning task. The dominant vibration frequency for these tools was identified to be around 20 Hz. Because acceleration was found to increase with motor speed, workers should consider operating these tools with just enough speed to get the job done. These forks exhibited considerable acceleration magnitudes when unloaded. The study results suggest that the motor should not be operated with the fork in the unloaded state. Anti-vibration gloves are not effective at attenuating the vibration frequencies produced by these forks, and they may even amplify the transmitted vibration and increase hand/arm fatigue. While regular work gloves are suitable, vibration-reducing gloves may not be appropriate for use with these tools. These considerations may also be generally applicable for the use of motorized forks in other workplace environments.

  13. The 1997 spectroscopic GEISA databank. (United States)

    Jacquinet-Husson, N.; Arie, E.; Ballard, J.; Barbe, A.; Bjoraker, G.; Bonnet, B.; Brown, L. R.; Camy-Peyret, C.; Champion, J. P.; Chedin, A.; Chursin, A.; Clerbaux, C.; Duxbury, G.; Flaud, J.-M.; Fourrie, N.; Fayt, A.; Graner, G.; Gamache, R.; Goldman, A.; Golovko, V.; Guelachvili, G.; Hartmann, J. M.; Hilico, J. C.; Hillman, J.; Lefevre, G.; Lellouch, E.; Mikhailenko, S. N.; Naumenko, O. V.; Nemtchinov, V.; Newnham, D. A.; Nikitin, A.; Orphal, J.; Perrin, A.; Reuter, D. C.; Rinsland, C. P.; Rosenmann, L.; Rothman, L. S.; Scott, N. A.; Selby, J.; Sinitsa, L. N.; Sirota, J. M.; Smith, A. M.; Smith, K. M.; Tyuterev, V. G.; Tipping, R. H.; Urban, S.; Varanasi, P.; Weber, M.


    The current version GEISA-97 of the computer-accessible database system GEISA (Gestion et Etude des Informations Spectroscopiques Atmospheriques: Management and Study of Atmospheric Spectroscopic Information) is described. This catalogue contains 1,346,266 entries. These are the spectroscopic parameters required to describe adequately the individual spectral lines belonging to 42 molecules (96 isotopic species) and located between 0 and 22656 cm-1. The featured molecules are of interest in studies of the terrestrial as well as the other planetary atmospheres, especially those of the giant planets. GEISA-97 contains also a catalog of absorption cross-sections of molecules such as chlorofluorocarbons which exhibit unresolvable spectra. The modifications and improvements made to the earlier edition (GEISA-92) and the data management software are described.

  14. Literature survey on anti-vibration gloves

    CSIR Research Space (South Africa)

    Sampson, E


    Full Text Available ............................................................................................................... 1 2. HAND ARM VIBRATION SYNDROME (HAVS).......................................................... 2 2.1 Hand-arm vibration................................................. Error! Bookmark not defined. 2.2 Human Response to vibration...

  15. Influence of vibrational treatment on thermomechanical response of material under conditions identical to friction stir welding

    Energy Technology Data Exchange (ETDEWEB)

    Konovalenko, Ivan S., E-mail: [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); Konovalenko, Igor S., E-mail:; Kolubaev, Evgeniy A., E-mail: [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); National Research Tomsk Polytechnic University, Tomsk, 634050 (Russian Federation); Dmitriev, Andrey I., E-mail: [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); National Research Tomsk Polytechnic University, Tomsk, 634050 (Russian Federation); National Research Tomsk State University, Tomsk, 634050 (Russian Federation); Psakhie, Sergey G., E-mail: [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); National Research Tomsk State University, Tomsk, 634050 (Russian Federation)


    A molecular dynamics model was constructed to describe material loading on the atomic scale by the mode identical to friction stir welding. It was shown that additional vibration applied to the tool during the loading mode provides specified intensity values and continuous thermomechanical action during welding. An increase in additional vibration intensity causes an increase both in the force acting on the workpiece from the rotating tool and in temperature within the welded area.

  16. Vibration Modes at Terahertz and Infrared Frequencies of Ionic Liquids Consisting of an Imidazolium Cation and a Halogen Anion. (United States)

    Yamada, Toshiki; Tominari, Yukihiro; Tanaka, Shukichi; Mizuno, Maya; Fukunaga, Kaori


    The terahertz and infrared frequency vibration modes of room-temperature ionic liquids with imidazolium cations and halogen anions were extensively investigated. There is an intermolecular vibrational mode between the imidazolium ring of an imidazolium cation, a halogen atomic anion with a large absorption coefficient and a broad bandwidth in the low THz frequency region (13-130 cm(-1)), the intramolecular vibrational modes of the alkyl-chain part of an imidazolium cation with a relatively small absorption coefficient in the mid THz frequency region (130-500 cm(-1)), the intramolecular skeletal vibrational modes of an imidazolium ring affected by the interaction between the imidazolium ring, and a halogen anion with a relatively large absorption coefficient in a high THz frequency region (500-670 cm(-1)). Interesting spectroscopic features on the interaction between imidazolium cations and halogen anions was also obtained from spectroscopic studies at IR frequencies (550-3300 cm(-1)). As far as the frequency of the intermolecular vibrational mode is concerned, we found the significance of the reduced mass in determining the intermolecular vibration frequency.

  17. Single nanoparticle tracking spectroscopic microscope (United States)

    Yang, Haw [Moraga, CA; Cang, Hu [Berkeley, CA; Xu, Cangshan [Berkeley, CA; Wong, Chung M [San Gabriel, CA


    A system that can maintain and track the position of a single nanoparticle in three dimensions for a prolonged period has been disclosed. The system allows for continuously imaging the particle to observe any interactions it may have. The system also enables the acquisition of real-time sequential spectroscopic information from the particle. The apparatus holds great promise in performing single molecule spectroscopy and imaging on a non-stationary target.

  18. Spectroscopic Classification of Seven Supernovae (United States)

    Blanchard, P.; Gomez, S.; Nicholl, M.; Berger, E.


    We obtained optical spectroscopic observations of 7 transients reported to the Transient Name Server by the ATLAS survey (Tonry et al. 2011, PASP, 123, 58; Tonry et al., ATel #8680), the Pan-STARRS Survey for Transients (PSST; Huber et al., ATel #7153;, DPAC and the ESA Gaia Photometric Science Alerts Team (, and the Tsinghua University-National Astronomical Observatories of China Transient Survey (TNTS).

  19. Multi-pass spectroscopic ellipsometry

    Energy Technology Data Exchange (ETDEWEB)

    Stehle, Jean-Louis [Sopralab, 7 rue du Moulin des Bruyeres, 92400 Courbevoie (France); Samartzis, Peter C., E-mail: [Institute of Electronic Structure and Laser, Foundation of Research and Technology-Hellas, Vassilika Vouton 71110, Heraklion Crete (Greece); Stamataki, Katerina [Institute of Electronic Structure and Laser, Foundation of Research and Technology-Hellas, Vassilika Vouton 71110, Heraklion Crete (Greece); Department of Chemistry, University of Crete, Voutes, 71003, Heraklion (Greece); Piel, Jean-Philippe [Sopralab, 7 rue du Moulin des Bruyeres, 92400 Courbevoie (France); Katsoprinakis, George E.; Papadakis, Vassilis [Institute of Electronic Structure and Laser, Foundation of Research and Technology-Hellas, Vassilika Vouton 71110, Heraklion Crete (Greece); Schimowski, Xavier [Sopralab, 7 rue du Moulin des Bruyeres, 92400 Courbevoie (France); Rakitzis, T. Peter [Institute of Electronic Structure and Laser, Foundation of Research and Technology-Hellas, Vassilika Vouton 71110, Heraklion Crete (Greece); Department of Physics, University of Crete, Voutes, 71003, Heraklion (Greece); Loppinet, Benoit [Institute of Electronic Structure and Laser, Foundation of Research and Technology-Hellas, Vassilika Vouton 71110, Heraklion Crete (Greece)


    Spectroscopic ellipsometry is an established technique, particularly useful for thickness measurements of thin films. It measures polarization rotation after a single reflection of a beam of light on the measured substrate at a given incidence angle. In this paper, we report the development of multi-pass spectroscopic ellipsometry where the light beam reflects multiple times on the sample. We have investigated both theoretically and experimentally the effect of sample reflectivity, number of reflections (passes), angles of incidence and detector dynamic range on ellipsometric observables tanΨ and cosΔ. The multiple pass approach provides increased sensitivity to small changes in Ψ and Δ, opening the way for single measurement determination of optical thickness T, refractive index n and absorption coefficient k of thin films, a significant improvement over the existing techniques. Based on our results, we discuss the strengths, the weaknesses and possible applications of this technique. - Highlights: • We present multi-pass spectroscopic ellipsometry (MPSE), a multi-pass approach to ellipsometry. • Different detectors, samples, angles of incidence and number of passes were tested. • N passes improve polarization ratio sensitivity to the power of N. • N reflections improve phase shift sensitivity by a factor of N. • MPSE can significantly improve thickness measurements in thin films.

  20. Rapid identification of single microbes by various Raman spectroscopic techniques (United States)

    Rösch, Petra; Harz, Michaela; Schmitt, Michael; Peschke, Klaus-Dieter; Ronneberger, Olaf; Burkhardt, Hans; Motzkus, Hans-Walter; Lankers, Markus; Hofer, Stefan; Thiele, Hans; Popp, Jürgen


    A fast and unambiguous identification of microorganisms is necessary not only for medical purposes but also in technical processes such as the production of pharmaceuticals. Conventional microbiological identification methods are based on the morphology and the ability of microbes to grow under different conditions on various cultivation media depending on their biochemical properties. These methods require pure cultures which need cultivation of at least 6 h but normally much longer. Recently also additional methods to identify bacteria are established e.g. mass spectroscopy, polymerase chain reaction (PCR), flow cytometry or fluorescence spectroscopy. Alternative approaches for the identification of microorganisms are vibrational spectroscopic techniques. With Raman spectroscopy a spectroscopic fingerprint of the microorganisms can be achieved. Using UV-resonance Raman spectroscopy (UVRR) macromolecules like DNA/RNA and proteins are resonantly enhanced. With an excitation wavelength of e.g. 244 nm it is possible to determine the ratio of guanine/cytosine to all DNA bases which allows a genotypic identification of microorganisms. The application of UVRR requires a large amount of microorganisms (> 10 6 cells) e.g. at least a micro colony. For the analysis of single cells micro-Raman spectroscopy with an excitation wavelength of 532 nm can be used. Here, the obtained information is from all type of molecules inside the cells which lead to a chemotaxonomic identification. In this contribution we show how wavelength dependent Raman spectroscopy yields significant molecular information applicable for the identification of microorganisms on a single cell level.

  1. Vibrational Sensing in Marine Invertebrates (United States)


    VIBRATIONAL SENSING IN MARINE INVERTEBRATES Peter A. Jumars School of Oceanography University of Washington Box 357940 Seattle, WA 98195-7940 (206...DATES COVERED 00-00-1997 to 00-00-1997 4. TITLE AND SUBTITLE Vibrational Sensing in Marine Invertebrates 5a. CONTRACT NUMBER 5b. GRANT NUMBER

  2. Vibrational monitor of early demineralization in tooth enamel after in vitro exposure to phosphoridic liquid (United States)

    Pezzotti, Giuseppe; Adachi, Tetsuya; Gasparutti, Isabella; Vincini, Giulio; Zhu, Wenliang; Boffelli, Marco; Rondinella, Alfredo; Marin, Elia; Ichioka, Hiroaki; Yamamoto, Toshiro; Marunaka, Yoshinori; Kanamura, Narisato


    The Raman spectroscopic method has been applied to quantitatively assess the in vitro degree of demineralization in healthy human teeth. Based on previous evaluations of Raman selection rules (empowered by an orientation distribution function (ODF) statistical algorithm) and on a newly proposed analysis of phonon density of states (PDOS) for selected vibrational modes of the hexagonal structure of hydroxyapatite, a molecular-scale evaluation of the demineralization process upon in vitro exposure to a highly acidic beverage (i.e., CocaCola™ Classic, pH = 2.5) could be obtained. The Raman method proved quite sensitive and spectroscopic features could be directly related to an increase in off-stoichiometry of the enamel surface structure since the very early stage of the demineralization process (i.e., when yet invisible to other conventional analytical techniques). The proposed Raman spectroscopic algorithm might possess some generality for caries risk assessment, allowing a prompt non-contact diagnostic practice in dentistry.

  3. The origins of vibration theory (United States)

    Dimarogonas, A. D.


    The Ionian School of natural philosophy introduced the scientific method of dealing with natural phenomena and the rigorous proofs for abstract propositions. Vibration theory was initiated by the Pythagoreans in the fifth century BC, in association with the theory of music and the theory of acoustics. They observed the natural frequency of vibrating systems and proved that it is a system property and that it does not depend on the excitation. Pythagoreans determined the fundamental natural frequencies of several simple systems, such as vibrating strings, pipes, vessels and circular plates. Aristoteles and the Peripatetic School founded mechanics and developed a fundamental understanding of statics and dynamics. In Alexandrian times there were substantial engineering developments in the field of vibration. The pendulum as a vibration, and probably time, measuring device was known in antiquity, and was further developed by the end of the first millennium AD.

  4. Far-infrared Spectroscopic Characterization of Anti-vinyl Alcohol (United States)

    Bunn, Hayley; Soliday, Rebekah M.; Sumner, Isaiah; Raston, Paul L.


    We report a detailed analysis of the high-resolution far-infrared spectrum of anti-vinyl alcohol, which has been previously identified toward Sagittarius B2(N). The ν 15 OH torsional fundamental investigated here is more than 200 cm-1 removed from the next nearest vibration, making it practically unperturbed and ideal to help refine the ground state rotational constants that were previously determined from 25 microwave lines. We assigned 1335 lines within the ν 15 fundamental centered at 261.5512 cm-1, with J and K a ranges of 1-59 and 0-16, respectively. The microwave and far-infrared line positions were fit with Watson-type A- and S-reduced Hamiltonians, with the inclusion of quartic and select sextic distortion terms. This resulted in a significant refinement of the ground state constants, in addition to the determination of the {ν }15=1 state constants for the first time. The spectroscopic parameters are in good agreement with the results from anharmonic coupled-cluster calculations, and should be useful in searches for rotationally and/or vibrationally warm anti-vinyl alcohol in interstellar molecular clouds.

  5. Acute effects of shock-type vibration transmitted to the hand-arm system. (United States)

    Schäfer, N; Dupuis, H; Hartung, E


    The aim of the project was to find out whether shock-type vibration of hand-tools compared to non-impulsive vibration has stronger acute effects on the hand-arm system and therefore needs a stricter evaluation from the occupational health point of view in comparison with the requirements of the Draft International Standard ISO-DIS 5349. Under laboratory conditions, subjects were exposed to simulated vibration of hand-tools (grinder, chain saw, hammer-drill, pneumatic hammer, rivet hammer and nailer). The following evaluation criteria were used: biomechanical transmissibility of the hand-arm system (wrist, elbow joint, shoulder joint); muscle-activity (m. flexor carpi ulnaris, m. biceps, m. triceps); peripheral circulation (skin temperature) and subjective perception (comparison of intensity of standard and test vibrations). The results show no significant difference in acute effects on the hand-arm system between impulsive and non-impulsive type vibrations of the hand-tools tested with respect to the chosen vibration level, short-time exposure (up to 8 min) and evaluation criteria. In summary, therefore, it may be concluded that for the evaluation of shock-type vibration of the hand-tools tested, it is justified to use the existing Draft International Standard ISO-DIS 5349.

  6. Understanding of bridge cable vibrations and the associate flow-field through the full-scale monitoring of vibrations and Wind

    DEFF Research Database (Denmark)

    Acampora, Antonio

    bridges continuously becoming longer and lighter have resulted in a high number of observations of cable vibrations. A theoretical background for the tool used in this work is presented in terms of cables vibrations mechanisms, aerodynamic damping and system identification techniques. A detailed......-scale monitoring events. Special thanks to Rune Brincker to grant permission to use the material of his newly published book about system identification to form the chapter of this thesis. A special thanks also to Anela Bajeric for granting the permission to use her material about system identification review...... vibrations. The research starts from data collection of cables vibrations of the Øresund Bridge. A dedicated monitoring system was installed to record full-scale data together with wind field measurements and meteorological data, during cables vibrations. Results from the monitoring system are reported...

  7. Fourth-Order Vibrational Transition State Theory and Chemical Kinetics (United States)

    Stanton, John F.; Matthews, Devin A.; Gong, Justin Z.


    Second-order vibrational perturbation theory (VPT2) is an enormously successful and well-established theory for treating anharmonic effects on the vibrational levels of semi-rigid molecules. Partially as a consequence of the fact that the theory is exact for the Morse potential (which provides an appropriate qualitative model for stretching anharmonicity), VPT2 calculations for such systems with appropriate ab initio potential functions tend to give fundamental and overtone levels that fall within a handful of wavenumbers of experimentally measured positions. As a consequence, the next non-vanishing level of perturbation theory -- VPT4 -- offers only slight improvements over VPT2 and is not practical for most calculations since it requires information about force constants up through sextic. However, VPT4 (as well as VPT2) can be used for other applications such as the next vibrational correction to rotational constants (the ``gammas'') and other spectroscopic parameters. In addition, the marriage of VPT with the semi-classical transition state theory of Miller (SCTST) has recently proven to be a powerful and accurate treatment for chemical kinetics. In this talk, VPT4-based SCTST tunneling probabilities and cumulative reaction probabilities are give for the first time for selected low-dimensional model systems. The prospects for VPT4, both practical and intrinsic, will also be discussed.

  8. Vibration response of misaligned rotors (United States)

    Patel, Tejas H.; Darpe, Ashish K.


    Misalignment is one of the common faults observed in rotors. Effect of misalignment on vibration response of coupled rotors is investigated in the present study. The coupled rotor system is modelled using Timoshenko beam elements with all six dof. An experimental approach is proposed for the first time for determination of magnitude and harmonic nature of the misalignment excitation. Misalignment effect at coupling location of rotor FE model is simulated using nodal force vector. The force vector is found using misalignment coupling stiffness matrix, derived from experimental data and applied misalignment between the two rotors. Steady-state vibration response is studied for sub-critical speeds. Effect of the types of misalignment (parallel and angular) on the vibration behaviour of the coupled rotor is examined. Along with lateral vibrations, axial and torsional vibrations are also investigated and nature of the vibration response is also examined. It has been found that the misalignment couples vibrations in bending, longitudinal and torsional modes. Some diagnostic features in the fast Fourier transform (FFT) of torsional and longitudinal response related to parallel and angular misalignment have been revealed. Full spectra and orbit plots are effectively used to reveal the unique nature of misalignment fault leading to reliable misalignment diagnostic information, not clearly brought out by earlier studies.

  9. Tissue vibration in prolonged running. (United States)

    Friesenbichler, Bernd; Stirling, Lisa M; Federolf, Peter; Nigg, Benno M


    The impact force in heel-toe running initiates vibrations of soft-tissue compartments of the leg that are heavily dampened by muscle activity. This study investigated if the damping and frequency of these soft-tissue vibrations are affected by fatigue, which was categorized by the time into an exhaustive exercise. The hypotheses were tested that (H1) the vibration intensity of the triceps surae increases with increasing fatigue and (H2) the vibration frequency of the triceps surae decreases with increasing fatigue. Tissue vibrations of the triceps surae were measured with tri-axial accelerometers in 10 subjects during a run towards exhaustion. The frequency content was quantified with power spectra and wavelet analysis. Maxima of local vibration intensities were compared between the non-fatigued and fatigued states of all subjects. In axial (i.e. parallel to the tibia) and medio-lateral direction, most local maxima increased with fatigue (supporting the first hypothesis). In anterior-posterior direction no systematic changes were found. Vibration frequency was minimally affected by fatigue and frequency changes did not occur systematically, which requires the rejection of the second hypothesis. Relative to heel-strike, the maximum vibration intensity occurred significantly later in the fatigued condition in all three directions. With fatigue, the soft tissue of the triceps surae oscillated for an extended duration at increased vibration magnitudes, possibly due to the effects of fatigue on type II muscle fibers. Thus, the protective mechanism of muscle tuning seems to be reduced in a fatigued muscle and the risk of potential harm to the tissue may increase. Copyright © 2010 Elsevier Ltd. All rights reserved.

  10. Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment. (United States)

    Thompson, Lee M; Lasoroski, Aurélie; Champion, Paul M; Sage, J Timothy; Frisch, Michael J; van Thor, Jasper J; Bearpark, Michael J


    A systematic comparison of different environmental effects on the vibrational modes of the 4-hydroxybenzylidene-2,3-dimethylimidazolinone (HBDI) chromophore using the ONIOM method allows us to model how the molecule's spectroscopic transitions are modified in the Green Fluorescent Protein (GFP). ONIOM(QM:MM) reduces the expense of normal mode calculations when computing the majority of second derivatives only at the MM level. New developments described here for the efficient solution of the CPHF equations, including contributions from electrostatic interactions with environment charges, mean that QM model systems of ∼100 atoms can be embedded within a much larger MM environment of ∼5000 atoms. The resulting vibrational normal modes, their associated frequencies, and dipole derivative vectors have been used to interpret experimental difference spectra (GFPI2-GFPA), chromophore vibrational Stark shifts, and changes in the difference between electronic and vibrational transition dipoles (mode angles) in the protein environment.

  11. Molecular vibrations the theory of infrared and Raman vibrational spectra

    CERN Document Server

    Wilson, E Bright; Cross, Paul C


    Pedagogical classic and essential reference focuses on mathematics of detailed vibrational analyses of polyatomic molecules, advancing from application of wave mechanics to potential functions and methods of solving secular determinant.

  12. Avoid heat transfer equipment vibration

    Energy Technology Data Exchange (ETDEWEB)

    Ganapathy, V.


    Tube bundles in heat exchangers, boilers, superheaters and heaters are often subject to vibration and noise problems. Vibration can lead to tube thinning and wear, resulting in tube failures. Excessive noise can be a problem to plant operating personnel. Large gas pressure drop across the equipment is also a side effect, which results in large operating costs. With the design checks presented in this paper, one can predict during design if problems associated with noise and vibration are likely to occur in petroleum refineries.

  13. Built-up edge investigation in vibration drilling of Al2024-T6. (United States)

    Barani, A; Amini, S; Paktinat, H; Fadaei Tehrani, A


    Adding ultrasonic vibrations to drilling process results in an advanced hybrid machining process, entitled "vibration drilling". This study presents the design and fabrication of a vibration drilling tool by which both rotary and vibrating motions are applied to drill simultaneously. High frequency and low amplitude vibrations were generated by an ultrasonic transducer with frequency of 19.65 kHz. Ultrasonic transducer was controlled by a MPI ultrasonic generator with 3 kW power. The drilling tool and workpiece material were HSS two-flute twist drill and Al2024-T6, respectively. The aim of this study was investigating on the effect of ultrasonic vibrations on built-up edge, surface quality, chip morphology and wear mechanisms of drill edges. Therefore, these factors were studied in both vibration and ordinary drilling. Based on the achieved results, vibration drilling offers less built-up edge and better surface quality compared to ordinary drilling. Copyright © 2014 Elsevier B.V. All rights reserved.

  14. Vibrations transmitted from human hands to upper arm, shoulder, back, neck, and head. (United States)

    Xu, Xueyan S; Dong, Ren G; Welcome, Daniel E; Warren, Christopher; McDowell, Thomas W; Wu, John Z


    Some powered hand tools can generate significant vibration at frequencies below 25 Hz. It is not clear whether such vibration can be effectively transmitted to the upper arm, shoulder, neck, and head and cause adverse effects in these substructures. The objective of this study is to investigate the vibration transmission from the human hands to these substructures. Eight human subjects participated in the experiment, which was conducted on a 1-D vibration test system. Unlike many vibration transmission studies, both the right and left hand-arm systems were simultaneously exposed to the vibration to simulate a working posture in the experiment. A laser vibrometer and three accelerometers were used to measure the vibration transmitted to the substructures. The apparent mass at the palm of each hand was also measured to help in understanding the transmitted vibration and biodynamic response. This study found that the upper arm resonance frequency was 7-12 Hz, the shoulder resonance was 7-9 Hz, and the back and neck resonances were 6-7 Hz. The responses were affected by the hand-arm posture, applied hand force, and vibration magnitude. The transmissibility measured on the upper arm had a trend similar to that of the apparent mass measured at the palm in their major resonant frequency ranges. The implications of the results are discussed. Musculoskeletal disorders (MSDs) of the shoulder and neck are important issues among many workers. Many of these workers use heavy-duty powered hand tools. The combined mechanical loads and vibration exposures are among the major factors contributing to the development of MSDs. The vibration characteristics of the body segments examined in this study can be used to help understand MSDs and to help develop more effective intervention methods.

  15. Acoustic buffeting by infrasound in a low vibration facility. (United States)

    MacLeod, B P; Hoffman, J E; Burke, S A; Bonn, D A


    Measurement instruments and fabrication tools with spatial resolution on the atomic scale require facilities that mitigate the impact of vibration sources in the environment. One approach to protection from vibration in a building's foundation is to place the instrument on a massive inertia block, supported on pneumatic isolators. This opens the questions of whether or not a massive floating block is susceptible to acoustic forces, and how to mitigate the effects of any such acoustic buffeting. Here this is investigated with quantitative measurements of vibrations and sound pressure, together with finite element modeling. It is shown that a particular concern, even in a facility with multiple acoustic enclosures, is the excitation of the lowest fundamental acoustic modes of the room by infrasound in the low tens of Hz range, and the efficient coupling of the fundamental room modes to a large inertia block centered in the room.

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

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


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

  17. 14 CFR 33.63 - Vibration. (United States)


    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Vibration. 33.63 Section 33.63 Aeronautics... STANDARDS: AIRCRAFT ENGINES Design and Construction; Turbine Aircraft Engines § 33.63 Vibration. Each engine... because of vibration and without imparting excessive vibration forces to the aircraft structure. ...

  18. 14 CFR 33.83 - Vibration test. (United States)


    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Vibration test. 33.83 Section 33.83... STANDARDS: AIRCRAFT ENGINES Block Tests; Turbine Aircraft Engines § 33.83 Vibration test. (a) Each engine must undergo vibration surveys to establish that the vibration characteristics of those components that...

  19. 14 CFR 33.33 - Vibration. (United States)


    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Vibration. 33.33 Section 33.33 Aeronautics... STANDARDS: AIRCRAFT ENGINES Design and Construction; Reciprocating Aircraft Engines § 33.33 Vibration. The... vibration and without imparting excessive vibration forces to the aircraft structure. ...

  20. 14 CFR 33.43 - Vibration test. (United States)


    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Vibration test. 33.43 Section 33.43... STANDARDS: AIRCRAFT ENGINES Block Tests; Reciprocating Aircraft Engines § 33.43 Vibration test. (a) Each engine must undergo a vibration survey to establish the torsional and bending vibration characteristics...

  1. 49 CFR 178.819 - Vibration test. (United States)


    ... 49 Transportation 2 2010-10-01 2010-10-01 false Vibration test. 178.819 Section 178.819... Testing of IBCs § 178.819 Vibration test. (a) General. The vibration test must be conducted for the... vibration test. (b) Test method. (1) A sample IBC, selected at random, must be filled and closed as for...

  2. Rectangular Parallelepiped Vibration in Plane Strain State


    Hanckowiak, Jerzy


    In this paper we present a vibration spectrum of a homogenous parallelepiped (HP) under the action of volume and surface forces resulting from the exponent displacements entering the Fourier transforms. Vibration under the action of axial surface tractions and the free vibration are described separately. A relationship between the high frequency vibration and boundary conditions (BC) is also considered.

  3. Spectroscopic insight for tablet compression. (United States)

    Lakio, S; Ylinärä, H; Antikainen, O; Räikkönen, H; Yliruusi, J


    Tablet compression process has been studied over the years from various perspectives. However what exactly happens to material during compression is still unknown. In this study a novel compression die which enables real-time spectroscopic measurements during the compression of material is represented. Both near infrared and Raman spectroscope probes can be attached to the die. In this study the usage of the die is demonstrated by using Raman spectroscopy. Eicosane, d-glucose anhydrate, α-lactose monohydrate and xylitol were used in the study because their compression behavior and bonding properties during compression were assumed to be different. The intensity of the Raman signal changed during compression with all of the materials. However, the intensity changes were different within the materials. The biggest differences were within the xylitol spectra. It was noticed that some peaks disappeared with higher compression pressures indicating that the pressure affected variously on different bonds in xylitol structure. These reversible changes were supposed to relate the changes in conformation and crystal structure. As a conclusion, the die was found to be a significant addition for studying compression process in real-time. It can help to reveal Process induced transformations (PITs) occurring during powder compaction. Copyright © 2014 Elsevier B.V. All rights reserved.

  4. Prevention, clinical, and pathophysiological research on vibration syndrome. (United States)

    Yamada, S; Sakakibara, H; Harada, N; Matsumoto, T


    In the 1950s, introduction of portable power tools into the production process of many industries began on a large scale around the world and resulted in many cases of occupational vibration syndrome after the 1960s. There was an urgent need to undertake preventive steps, medical assessment and therapy throughout the world. At the end of 1964, our investigation began in Japanese national forests, and then in mining and stone quarries. Our research and efforts resulted in a comprehensive system for prevention of vibration syndrome in the Japanese national forest industry. It has presented a good model of prevention for other industries in Japan. Clinical and pathophysiological research on vibration syndrome in the 1960s and 1970s clarified disturbances of the peripheral circulatory, nervous, and musculoskeletal systems. From the mid-1970s, neurophysiological, neurochemical, and clinical research on vibration syndrome in relation to the autonomic nervous system developed. Our studies contributed to the advancement of research in this field. More in-depth study is needed to determine the role of the autonomic nervous system in vibration syndrome.

  5. Vibrational Damping of Composite Materials


    Biggerstaff, Janet M.


    The purpose of this research was to develop new methods of vibrational damping in polymeric composite materials along with expanding the knowledge of currently used vibrational damping methods. A new barrier layer technique that dramatically increased damping in viscoelastic damping materials that interacted with the composite resin was created. A method for testing the shear strength of damping materials cocured in composites was developed. Directional damping materials, where the loss facto...

  6. Vibration Theory, Vol. 1B

    DEFF Research Database (Denmark)

    Asmussen, J. C.; Nielsen, Søren R. K.

    The present collection of MATLAB exercises has been published as a supplement to the textbook, Svingningsteori, Bind 1 and the collection of exercises in Vibration theory, Vol. 1A, Solved Problems. Throughout the exercise references are made to these books. The purpose of the MATLAB exercises...... is to give a better understanding of the physical problems in linear vibration theory and to surpress the mathematical analysis used to solve the problems. For this purpose the MATLAB environment is excellent....

  7. Harmonic vibrations of multispan beams

    DEFF Research Database (Denmark)

    Dyrbye, Claes


    Free and forced harmonic vibrations of multispan beams are determined by a method which implies 1 equation regardless of the configuration. The necessary formulas are given in the paper. For beams with simple supports and the same length of all (n) spans, there is a rather big difference between...... the n´th and the (n+1)´th eigenfrequency. The reason for this phenomenon is explained.Keywords: Vibrations, Eigenfrequencies, Beams....

  8. Smart accelerometer. [vibration damage detection (United States)

    Bozeman, Richard J., Jr. (Inventor)


    The invention discloses methods and apparatus for detecting vibrations from machines which indicate an impending malfunction for the purpose of preventing additional damage and allowing for an orderly shutdown or a change in mode of operation. The method and apparatus is especially suited for reliable operation in providing thruster control data concerning unstable vibration in an electrical environment which is typically noisy and in which unrecognized ground loops may exist.

  9. Improved Predictions for Geotechnical Vibrations


    Macijauskas, Darius


    In urban areas where the infrastructure is dense and construction of new structures is near existing and sensitive buildings, frequently vibrations, caused by human activities, occur. Generated waves in the soil may adversely affect surrounding buildings. These vibrations have to be predicted a priori by using currently available knowledge of the soil dynamics. Current research, conducted by Deltares research institute, showed that the reliability of methods for prediction of m...

  10. Stress analysis of vibrating pipelines (United States)

    Zachwieja, Janusz


    The pipelines are subject to various constraints variable in time. Those vibrations, if not monitored for amplitude and frequency, may result in both the fatigue damage in the pipeline profile at high stress concentration and the damage to the pipeline supports. If the constraint forces are known, the system response may be determined with high accuracy using analytical or numerical methods. In most cases, it may be difficult to determine the constraint parameters, since the industrial pipeline vibrations occur due to the dynamic effects of the medium in the pipeline. In that case, a vibration analysis is a suitable alternative method to determine the stress strain state in the pipeline profile. Monitoring the pipeline vibration levels involves a comparison between the measured vibration parameters and the permissible values as depicted in the graphs for a specific pipeline type. Unfortunately, in most cases, the studies relate to the petrochemical industry and thus large diameter, long and straight pipelines. For a pipeline section supported on both ends, the response in any profile at the entire section length can be determined by measuring the vibration parameters at two different profiles between the pipeline supports. For a straight pipeline section, the bending moments, variable in time, at the ends of the analysed section are a source of the pipe excitation. If a straight pipe section supported on both ends is excited by the bending moments in the support profile, the starting point for the stress analysis are the strains, determined from the Euler-Bernoulli equation. In practice, it is easier to determine the displacement using the experimental methods, since the factors causing vibrations are unknown. The industrial system pipelines, unlike the transfer pipelines, are straight sections at some points only, which makes it more difficult to formulate the equation of motion. In those cases, numerical methods can be used to determine stresses using the

  11. Multivariate analysis methods for spectroscopic blood analysis (United States)

    Wood, Michael F. G.; Rohani, Arash; Ghazalah, Rashid; Vitkin, I. Alex; Pawluczyk, Romuald


    Blood tests are an essential tool in clinical medicine with the ability diagnosis or monitor various diseases and conditions; however, the complexities of these measurements currently restrict them to a laboratory setting. P&P Optica has developed and currently produces patented high performance spectrometers and is developing a spectrometer-based system for rapid reagent-free blood analysis. An important aspect of this analysis is the need to extract the analyte specific information from the measured signal such that the analyte concentrations can be determined. To this end, advanced chemometric methods are currently being investigated and have been tested using simulated spectra. A blood plasma model was used to generate Raman, near infrared, and optical rotatory dispersion spectra with glucose as the target analyte. The potential of combined chemometric techniques, where multiple spectroscopy modalities are used in a single regression model to improve the prediction ability was investigated using unfold partial least squares and multiblock partial least squares. Results show improvement in the predictions of glucose levels using the combined methods and demonstrate potential for multiblock chemometrics in spectroscopic blood analysis.

  12. Vibrational modes of nanolines (United States)

    Heyliger, Paul R.; Flannery, Colm M.; Johnson, Ward L.


    Brillouin-light-scattering spectra previously have been shown to provide information on acoustic modes of polymeric lines fabricated by nanoimprint lithography. Finite-element methods for modeling such modes are presented here. These methods provide a theoretical framework for determining elastic constants and dimensions of nanolines from measured spectra in the low gigahertz range. To make the calculations feasible for future incorporation in inversion algorithms, two approximations of the boundary conditions are employed in the calculations: the rigidity of the nanoline/substrate interface and sinusoidal variation of displacements along the nanoline length. The accuracy of these approximations is evaluated as a function of wavenumber and frequency. The great advantage of finite-element methods over other methods previously employed for nanolines is the ability to model any cross-sectional geometry. Dispersion curves and displacement patterns are calculated for modes of polymethyl methacrylate nanolines with cross-sectional dimensions of 65 nm × 140 nm and rectangular or semicircular tops. The vibrational displacements and dispersion curves are qualitatively similar for the two geometries and include a series of flexural, Rayleigh-like, and Sezawa-like modes. This paper is a contribution of the National Institute of Standards and Technology and is not subject to copyright in the United States.

  13. Raman Spectroscopic Studies of Methane Gas Hydrates

    DEFF Research Database (Denmark)

    Hansen, Susanne Brunsgaard; Berg, Rolf W.


    A brief review of the Raman spectroscopic studies of methane gas hydrates is given, supported by some new measurements done in our laboratory.......A brief review of the Raman spectroscopic studies of methane gas hydrates is given, supported by some new measurements done in our laboratory....

  14. Pushing the physical limits of spectroscopic imaging for new biology and better medicine (Conference Presentation) (United States)

    Cheng, Ji-Xin


    In vivo molecular spectroscopic imaging is not a simple addition of a spectrometer to a microscope. Innovations are needed to break the physical limits in sensitivity, depth, speed and resolution perspectives. I will present our most recent advances in modality development, biological application, and clinical translation. My talk will focus on the development of mid-infrared photothermal microscope for depth-resolved vibrational imaging of living cells (Science Advances, in press), the discovery of a metabolic signature in cancer stem cells by hyperspectral stimulated Raman scattering imaging (Cell Stem Cell, in press), and the development of an intravascular vibrational photoacoustic catheter for label-free sensing of lipid laden plaques (Scientific Report 2016, 6:25236).

  15. Communication: Effective spectroscopic Hamiltonian for multiple minima with above barrier motion: Isomerization in HO(2). (United States)

    Barnes, George L; Kellman, Michael E


    We present a two-dimensional potential surface for the isomerization in the hydroperoxyl radical HO(2) and calculate the vibrational spectrum. We then show that a simple effective spectroscopic fitting Hamiltonian is capable of reproducing large scale vibrational spectral structure above the isomerization barrier. Polyad breaking with multiple resonances is necessary to adequately describe the spectral features of the system. Insight into the dynamical nature of isomerization related to the effective Hamiltonian is gained through classical trajectories on the model potential. Contrary to physical intuition, the bend mode is not a "reaction mode," but rather isomerization requires excitation in both stretch and bend. The dynamics reveals a Farey tree formed from the 2:1 and 3:1 resonances, corresponding to the resonance coupling terms in the effective Hamiltonian, with the prominent 5:2 (2:1+3:1) feature dividing the tree into parts that we call the 3:1 and 2:1 portions.

  16. The spectroscopic studies of glasses in the BPO 4(GaPO 4)-SiO 2 system (United States)

    Adamczyk, A.


    FTIR spectroscopic structural studies of gel-derived glasses in BPO 4-SiO 2 and BPO 4(GaPO 4)-SiO 2 systems are presented. 10B isotope substitution, spectra subtraction procedure and B 3+→Ga 3+ substitution were applied to distinguish the bands, originating from B-O, P-O and Si-O bond vibrations. The spectra of borophosphosilicate glasses containing 10B isotope have also been presented. Changes in the band positions helped to assign bands due to the different B-O bonds vibrations. The spectra subtraction procedure, due to the lowering of intensity of bands assigned to Si-O bonds vibrations, enabled to observe bands at 966 and 1225 cm -1, due to broken Si-O - bridges and (PO 2) - terminal groups, respectively.

  17. Modal Analysis and Experimental Determination of Optimum Tool Shank Overhang of a Lathe Machine

    Directory of Open Access Journals (Sweden)

    Nabin SARDAR


    Full Text Available Vibration of Tool Shank of a cutting tool has large influence on tolerances and surface finish of products. Frequency and amplitude of vibrations depend on the overhang of the shank of the cutting tool. In turning operations, when the tool overhang is about 2 times of the tool height, the amplitude of the vibration is almost zero and dimensional tolerances and surface finish of the product becomes high. In this paper, the above statement is verified firstly by using a finite element analysis of the cutting tool with ANSYS software package and secondly, with experimental verification with a piezoelectric sensor.

  18. Vibration and impulsivity analysis of hand held olive beaters. (United States)

    Deboli, Roberto; Calvo, Angela; Preti, Christian


    To provide more effective evaluations of hand arm vibration syndromes caused by hand held olive beaters, this study focused on two aspects: the acceleration measured at the tool pole and the analysis of the impulsivity, using the crest factor. The signals were frequency weighted using the weighting curve Wh as described in the ISO 5349-1 standard. The same source signals were also filtered by the Wh-bl filter (ISO/TS 15694), because the weighting filter Wh (unlike the Wh-bl filter) could underestimate the effect of high frequency vibration on vibration-induced finger disorders. Ten (experienced) male operators used three beater models (battery powered) in the real olive harvesting condition. High vibration total values were obtained with values never lower than 20 m(-2). Concerning the crest factor, the values ranged from 5 to more than 22. This work demonstrated that the hand held olive beaters produced high impulsive loads comparable to the industry hand held tools. Copyright © 2015 Elsevier Ltd and The Ergonomics Society. All rights reserved.

  19. Hierarchies of intramolecular vibration-rotation dynamical processes in acetylene up to 13,000 cm-1 (United States)

    Perry, David S.; Martens, Jonathan; Amyay, Badr; Herman, Michel


    The vibration-rotation dynamics of ? acetylene are computed from a spectroscopic Hamiltonian with 468 parameters fit to 19,582 vibration-rotation transitions up to 13,000 cm-1 of vibrational energy. In this energy range, both the bending and the CH stretching vibrations can reach large amplitudes, but the maximum energy remains below the threshold for isomerization to vinylidene. In contrast to the behavior at energies below 5000 cm-1 [Mol. Phys. 108, 1115 (2010)], excitation of single bright states leads, in almost all cases, to computed intramolecular vibrational redistribution (IVR) that is irreversible on the timescales investigated. Hierarchies of IVR processes on timescales ranging from 20 fs to 20 ps result when different bright states are excited. Different parts of the vibrational quantum number space are explored as a result of the four different classes of coupling terms: vibrational l-type resonance, anharmonic resonances, the rotational l-type resonance, and Coriolis couplings. The initial IVR rates are very different depending on whether the bright states are bending states or stretching states, normal modes or local modes, edge states or interior states. However, the rates of the rotationally mediated couplings do not depend substantially on these distinctions.

  20. In vivo single-shot (13)C spectroscopic imaging of hyperpolarized metabolites by spatiotemporal encoding

    DEFF Research Database (Denmark)

    Schmidt, Rita; Laustsen, Christoffer; Dumez, Jean-Nicolas


    Hyperpolarized metabolic imaging is a growing field that has provided a new tool for analyzing metabolism, particularly in cancer. Given the short life times of the hyperpolarized signal, fast and effective spectroscopic imaging methods compatible with dynamic metabolic characterizations are nece...

  1. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization (United States)

    Han, Huixian; Li, Anyang; Guo, Hua


    A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S0) electronic state has been constructed by fitting ˜37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm-1. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm-1 above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.

  2. Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations (United States)

    Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.


    A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of Carbamazepine.

  3. Entropy for Mechanically Vibrating Systems (United States)

    Tufano, Dante

    The research contained within this thesis deals with the subject of entropy as defined for and applied to mechanically vibrating systems. This work begins with an overview of entropy as it is understood in the fields of classical thermodynamics, information theory, statistical mechanics, and statistical vibroacoustics. Khinchin's definition of entropy, which is the primary definition used for the work contained in this thesis, is introduced in the context of vibroacoustic systems. The main goal of this research is to to establish a mathematical framework for the application of Khinchin's entropy in the field of statistical vibroacoustics by examining the entropy context of mechanically vibrating systems. The introduction of this thesis provides an overview of statistical energy analysis (SEA), a modeling approach to vibroacoustics that motivates this work on entropy. The objective of this thesis is given, and followed by a discussion of the intellectual merit of this work as well as a literature review of relevant material. Following the introduction, an entropy analysis of systems of coupled oscillators is performed utilizing Khinchin's definition of entropy. This analysis develops upon the mathematical theory relating to mixing entropy, which is generated by the coupling of vibroacoustic systems. The mixing entropy is shown to provide insight into the qualitative behavior of such systems. Additionally, it is shown that the entropy inequality property of Khinchin's entropy can be reduced to an equality using the mixing entropy concept. This equality can be interpreted as a facet of the second law of thermodynamics for vibroacoustic systems. Following this analysis, an investigation of continuous systems is performed using Khinchin's entropy. It is shown that entropy analyses using Khinchin's entropy are valid for continuous systems that can be decomposed into a finite number of modes. The results are shown to be analogous to those obtained for simple oscillators

  4. Quantum chemical calculations and spectroscopic measurements of spectroscopic and thermodynamic properties of given uranyl complexes in aqueous solutions with possible environmental and industrial applications

    Directory of Open Access Journals (Sweden)

    Višňak Jakub


    Full Text Available A brief introduction into computational methodology and preliminary results for spectroscopic (excitation energies, vibrational frequencies in ground and excited electronic states and thermodynamic (stability constants, standard enthalpies and entropies of complexation reactions properties of some 1:1, 1:2 and 1:3 uranyl sulphato- and selenato- complexes in aqueos solutions will be given. The relativistic effects are included via Effective Core Potential (ECP, electron correlation via (TDDFT/B3LYP (dispersion interaction corrected and solvation is described via explicit inclusion of one hydration sphere beyond the coordinated water molecules. We acknowledge limits of this approximate description – more accurate calculations (ranging from semi-phenomenological two-component spin-orbit coupling up to four-component Dirac-Coulomb-Breit hamiltonian and Molecular Dynamics simulations are in preparation. The computational results are compared with the experimental results from Time-resolved Laser-induced Fluorescence Spectroscopy (TRLFS and UV-VIS spectroscopic studies (including our original experimental research on this topic. In case of the TRLFS and UV-VIS speciation studies, the problem of complex solution spectra decomposition into individual components is ill-conditioned and hints from theoretical chemistry could be very important. Qualitative agreement between our quantum chemical calculations of the spectroscopic properties and experimental data was achieved. Possible applications for geochemical modelling (e.g. safety studies of nuclear waste repositories, modelling of a future mining site and analytical chemical studies (including natural samples are discussed.

  5. Composite heat damage spectroscopic analysis

    Energy Technology Data Exchange (ETDEWEB)

    Janke, C.J.; Muhs, J.D.; Wachter, E.A.; Ziegler, R.E. (Oak Ridge National Lab., TN (USA)); Powell, G.L.; Smyrl, N.R. (Oak Ridge Y-12 Plant, TN (USA)); Philpot, H.E. (Oak Ridge Gaseous Diffusion Plant, TN (USA))


    The Oak Ridge National Laboratory/Applied Technology Division (ORNL/ATD) has successfully demonstrated the unique applicability of two spectroscopic techniques that possess the capability of detecting heat damage in IM6/3501-6 laminates and correlation of this damage with the residual mechanical-strength properties. The results on the diffuse reflectance infrared fourier transform (DRIFT) and laser-pumped fluorescence (LPF) spectroscopic techniques, which are capable of rapid, in-service, non-destructive detection and quantitation of heat damage in IM6/3501-6 laminates, is presented. Both of these techniques have been shown to be quite effective at probing the elusive and complex molecular changes that take place in IM6/3501-6 laminates subjected to varying degrees of thermal degradation. Using LPF or DRIFT techniques, it has been shown that laminates having different thermal histories can be readily differentiated from one another due to their characteristic fingerprint'' spectral features. The effects of short-term, elevated temperature heating on the room- temperature compressive interlaminar-shear, and flexural strengths and room-temperature shore-D hardness properties of dry'' and wet'' preconditioned IM6/3501-6 laminates are discussed. Additionally, the geometrical changes and percent-weight-loss measurements of IM6/3501-6 laminates that accompany heat damage are also examined. It was found that below a certain temperature/time exposure threshold, these laminates visually and microscopically appeared to be undamaged but, in fact, may have lost a significant percentage of their original strength. In addition, laminates that were exposed above the temperature/time exposure threshold suffered dramatic geometrical changes and large amounts of weight loss. 32 refs., 39 figs., 10 tabs.


    Directory of Open Access Journals (Sweden)

    Mathieu LADONNE


    Full Text Available The number of multi-materials staking configurations for aeronautical structures is increasing, with the evolution of composite and metallic materials. For drilling the fastening holes, the processes of Vibration Assisted Drilling (VAD expand rapidly, as it permits to improve reliability of drilling operations on multilayer structures. Among these processes of VAD, the solution with forced vibrations added to conventional feed to create a discontinuous cutting is the more developed in industry. The back and forth movement allows to improve the evacuation of chips by breaking it. This technology introduces two new operating parameters, the frequency and the amplitude of the oscillation. To optimize the process, the choice of those parameters requires first to model precisely the operation cutting and dynamics. In this paper, a kinematic modelling of the process is firstly proposed. The limits of the model are analysed through comparison between simulations and measurements. The proposed model is used to develop a cutting force model that allows foreseeing the operating conditions which ensure good chips breaking and tool life improvement.

  7. 2012 Gordon Research Conference on Vibrational Spectroscopy - Formal Schedule and Speaker/Poster Program

    Energy Technology Data Exchange (ETDEWEB)

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


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

  8. Spectroscopic characterizations of organic/inorganic nanocomposites (United States)

    Govani, Jayesh R.


    In the present study, pure and 0.3 wt%, 0.4 wt%, as well as 0.5 wt% L-arginine doped potassium dihydrogen phosphate (KDP) crystals were grown using solution growth techniques and further subjected to infrared (IR) absorption and Raman studies for confirmation of chemical group functionalization for investigating the incorporation mechanism of the L-arginine organic material into the KDP crystal structure. Infrared spectroscopic analysis suggests that structural changes are occurring for the L-arginine molecule as a result of its interaction with the KPD crystal. Infrared spectroscopic technique confirms the disturbance of the N-H, C-H and C-N bonds of the amino acid, suggesting successful incorporation of L-arginine into the KDP crystals. Raman analysis also reveals modification of the N-H, C-H and C-N bonds of the amino acid, implying successful inclusion of L-arginine into the KDP crystals. With the help of Gaussian software, a prediction of possible incorporation mechanisms of the organic material was obtained from comparison of the simulated infrared and Raman vibrational spectra with the experimental results. Furthermore, we also studied the effect of L-arginine doping on the thermal stability of the grown KDP crystal by employing Thermo gravimetric analysis (TGA). TGA suggests that increasing the level of L-arginine doping speeds the decomposition process and it weakens the KDP crystal, which indicates successful doping of the KDP crystals with L-arginine amino acid. Urinary stones are one of the oldest and most widely spread diseases in humans, animals and birds. Many remedies have been employed through the ages for the treatment of urinary stones. Recent medicinal measures reflect the modern advances, which are based on surgical removal, percutaneous techniques and extracorporeal shock wave lithotripsy (ESWL). Although these procedures are valuable, they are quite expensive for most people. Furthermore, recurrence of these diseases is awfully frequent with

  9. Effect of Vibration on Pain Response to Heel Lance: A Pilot Randomized Control Trial. (United States)

    McGinnis, Kate; Murray, Eileen; Cherven, Brooke; McCracken, Courtney; Travers, Curtis


    Applied mechanical vibration in pediatric and adult populations has been shown to be an effective analgesic for acute and chronic pain, including needle pain. Studies among the neonatal population are lacking. According to the Gate Control Theory, it is expected that applied mechanical vibration will have a summative effect with standard nonpharmacologic pain control strategies, reducing behavioral and physiologic pain responses to heel lancing. To determine the safety and efficacy of mechanical vibration for relief of heel lance pain among neonates. In this parallel design randomized controlled trial, eligible enrolled term or term-corrected neonates (n = 56) in a level IV neonatal intensive care unit were randomized to receive either sucrose and swaddling or sucrose, swaddling, and vibration for heel lance analgesia. Vibration was applied using a handheld battery-powered vibrator (Norco MiniVibrator, Hz = 92) to the lateral aspect of the lower leg along the sural dermatome throughout the heel lance procedure. Neonatal Pain, Agitation, and Sedation Scale (N-PASS) scores, heart rate, and oxygen saturations were collected at defined intervals surrounding heel lancing. Infants in the vibration group (n = 30) had significantly lower N-PASS scores and more stable heart rates during heel stick (P = .006, P = .037) and 2 minutes after heel lance (P = .002, P = .016) than those in the nonvibration group. There were no adverse behavioral or physiologic responses to applied vibration in the sample. Applied mechanical vibration is a safe and effective method for managing heel lance pain. This pilot study suggests that mechanical vibration warrants further exploration as a nonpharmacologic pain management tool among the neonatal population.

  10. Actuator design for vibration assisted machining of high performance materials with ultrasonically modulated cutting speed (United States)

    Rinck, Philipp M.; Sitzberger, Sebastian; Zaeh, Michael F.


    In vibration assisted machining, an additional high-frequency oscillation is superimposed on the kinematics of the conventional machining process. This generates oscillations on the cutting edge in the range of a few micrometers, thereby causing a high-frequency change in the cutting speed or the feed. Consequently, a reduction of cutting forces, an increase of the tool life as well as an improvement of the workpiece quality can be achieved. In milling and grinding it has been shown that these effects are already partially present in the case of a vibration excitation in axial direction relative to the workpiece, which is perpendicular to the cutting direction. Further improvements of the process results can be achieved by superimposing a vibration in cutting direction and thus modifying the cutting speed at high frequency. The presented work shows the design of an ultrasonic actuator that enables vibration-assisted milling and grinding with ultrasonically modulated cutting speed. The actuator system superimposes a longitudinal torsional ultrasonic oscillation to the milling or grinding tool. It uses a bolt clamped Langevin transducer and a helically slotted horn, which degenerates the longitudinal vibration into a combined longitudinal torsional (L-T) vibration at the output surface. A finite element analysis is used to determine the vibration resonance frequency and mode shapes to maximize the torsional output. Afterwards, the simulation has been experimentally validated.

  11. Ultra-low vibration linear stirling cryogenic refrigerator for sub-nano resolution microscopy (United States)

    Riabzev, S. V.; Veprik, A. M.; Vilenchik, H. S.; Pundak, N.; Castiel, E.


    Wide use of so called "dry-cooling" technology, eventually replacing the LN2 cooling approach in high-resolution instrumentation, such as Scanning Electronic Microscopes, Helium Ion Microscopes, Superconductive Quantum Interference Devices, etc., motivates further quieting of appropriate cryogenic refrigerators. Linear Stirling cryogenic refrigerators are known to be a major source of harmful vibration export compromising the overall performance of vibration-sensitive equipment. The dual-piston approach to a design of a linear compressor yields inherently low vibration export and, therefore, is widely accepted across the industry. However, the residual vibration disturbance originated even from the technological tolerances, natural wear and contamination cannot be completely eliminated. Moreover, a vibration disturbance produced by a pneumatically driven cold head is much more powerful as compared to this of a compressor. The authors successfully redesigned the existing Ricor model K535 Stirling cryogenic refrigerator for use in vibration-sensitive electronic microscopy, where the image resolution is specified in angstroms. The objective was achieved by passive mechanical counterbalancing of the expander portion of the refrigerator, in a combination with an active two-axis control of residual vibrations, relying on National Instruments CompactRIO hardware, incorporating a real-time processor and reconfigurable FPGA for reliable stand-alone embedded application, developed using LabVIEW graphical programming tools. The attainable performance of the Ultra-Low Vibration linear Stirling cryogenic refrigerator RICOR model K535-ULV was evaluated through the full-scale experimentation.

  12. Measuring ultra-sonic in-plane vibrations with the scanning confocal heterodyne interferometer (United States)

    Rembe, C.; Ur-Rehman, F.; Heimes, F.; Boedecker, S.; Dräbenstedt, A.


    The advanced progress in miniaturization technologies of mechanical systems and structures has led to a growing demand of measurement tools for three-dimensional vibrations at ultra-high frequencies. Particularly radio-frequency, micro-electro-mechanical (RF-MEM) technology is a planar technology and, thus, the resonating structures are much larger in lateral dimensions compared to the height. Consequently, most ultra-high-frequency devices have larger inplane vibration amplitudes than out-of-plane amplitudes. Recently, we have presented a heterodyne interferometer for vibration frequencies up to 1.2 GHz. In this paper we demonstrate a new method to extract broad-bandwidth spectra of in-plane vibrations with our new heterodyne interferometer. To accomplish this goal we have combined heterodyne interferometry, scanning vibrometry, edge-knife technique, amplitude demodulation, and digital-image processing. With our experimental setup we can realize in-plane vibration measurements up to 600 MHz. We will also show our first measurements of a broad-bandwidth, in-plane vibration around 200 MHz. Our in-plane and out-of-plane vibration measurements are phase-correlated and, therefore, our technique is suitable for broad-bandwidth, full-3D vibration measurements of ultrasonic microdevices.

  13. The effects of sling exercise using vibration on trunk muscle activities of healthy adults. (United States)

    Choi, Youngin; Kang, Hyungkyu


    [Purpose] This study compared the effects of sling exercises with and without vibration on the muscular activity of the internal oblique (IO), rectus abdominis (RA), multifidus (MF), and erector spinae (ES) muscles of healthy adults. [Methods] Eleven healthy university students (11 men) with a mean age of 22.8 years were enrolled in this study. Subjects performed supine and prone bridge exercises with the knees flexed using a sling suspension system with and without vibration. The amplitudes of the EMG activities of selected trunk muscles (internal oblique, rectus abdominis, erector spinae, multifidus) were recorded. Two types of exercise conditions were executed in a random sequence for 5 seconds each. The signals detected from the middle 3 seconds (after discarding the signals of the first and the last one seconds) were used in the analysis. A 3-minute break was given after each exercise to minimize muscle fatigue. [Results] During the supine bridge exercise with vibration, the activities of the IO, RA, MF, and ES muscles were significantly higher than those of the supine bridge exercise without vibration. Additionally, during the prone bridge exercise with vibration, the activities of the IO, RA, MF, and ES were significantly higher than those of the prone bridge exercise without vibration. [Conclusion] Sling exercises with vibration improved the trunk muscle activities of healthy adults compared to the sling exercises without vibration. The information presented here is important for clinicians who use lumbar stabilization exercises as an evaluation tool or a rehabilitation exercise.

  14. Generalized critical points analysis of acetylene vibrational dynamics


    Tyng, V.


    Classical tools of nonlinear dynamics are used to study the highly excited vibrations of small molecules. For effective Hamiltonians with one polyad number (approximate constant of motion), previously developed methods locate new anharmonic modes using the critical points in the reduced classical phase space. Theoretical arguments are given for generalizing the method to more than one polyad number. The pure bending Hamiltonian of acetylene is analyzed to demonstrate the effectiveness of crit...

  15. Ultrasonic metal welding with a vibration source using longitudinal and torsional vibration transducers (United States)

    Asami, Takuya; Tamada, Yosuke; Higuchi, Yusuke; Miura, Hikaru


    Conventional ultrasonic metal welding for joining dissimilar metals uses a linear vibration locus, although this method suffers from problems such as low overall weld strength. Our previous studies have shown that ultrasonic welding with a planar vibration locus improves the weld strength. However, the vibration source in our previous studies had problems in longitudinal-torsional vibration controllability and small welding tip. Therefore, the study of the optimal shape of the vibration locus was difficult. Furthermore, improvement of weld strength cannot be expected. We have developed a new ultrasonic vibration source that can control the longitudinal-torsional vibration and can connect to a large welding tip. In this study, we clarified the longitudinal-torsional vibration controllability of the developed ultrasonic vibration source. Moreover, we clarified that using the planar locus of the developed vibration source produced a higher weld strength than our previous studies, and clarified the optimal shape of the vibration locus.

  16. Qualification of the JWST MIRI Instrument Using Force Limited Vibration (United States)

    Sykes, J.; Eccleston, P.; Laine, B.; Ngan, I.; Salvignol, J. C.


    The MIRI instrument design was qualified for sine and random environments using force limited testing to limit the dynamic responses of the sensitive optical components and mechanisms while demonstrating adequate margin with regard to the environmental flight conditions. Force limiting was achieved using force transducers located between the interface of the instrument and the shaker adapter during the vibration test. Interface forces for each of the three interface points were measured in three orthogonal axes during the low level sine test and used to compute the overturning moment, while the resulting global interface force was directly measured by combining the signals from three individual interfaces during the high level vibrations such that automatic notching could be applied. The test was performed in the recently upgraded vibration facility of the Rutherford Appleton Laboratory. In order to demonstrate and develop the MIRI flight model test approach and procedures, a pull- through test was carried out using the Structural Model of the instrument which had been previously vibrated in 2005 at a different facility. This early test allowed measurement of the facility behaviour with the test article, exercising the notching and abort functions, and highlighting an issue with the stiffness of the adapter, as well as several other lessons learned. An adapter with additional in-plane stiffness to ensure in-phase movement of the interfaces and correct functioning of the force-limiting system was subsequently designed, manufactured and tested in time for the instrument FM test. The vibration test was executed very smoothly thanks to the lessons learned from the preparatory test and the work carried out by the team in advance of the test in preparing modelling and analysis tools which could be used in quasi-real time during the test campaign. The paper intends to present the force limited vibration notching approach as well as the lessons learned from this test.

  17. Mechanical Vibrations Modeling and Measurement

    CERN Document Server

    Schmitz, Tony L


    Mechanical Vibrations:Modeling and Measurement describes essential concepts in vibration analysis of mechanical systems. It incorporates the required mathematics, experimental techniques, fundamentals of modal analysis, and beam theory into a unified framework that is written to be accessible to undergraduate students,researchers, and practicing engineers. To unify the various concepts, a single experimental platform is used throughout the text to provide experimental data and evaluation. Engineering drawings for the platform are included in an appendix. Additionally, MATLAB programming solutions are integrated into the content throughout the text. This book also: Discusses model development using frequency response function measurements Presents a clear connection between continuous beam models and finite degree of freedom models Includes MATLAB code to support numerical examples that are integrated into the text narrative Uses mathematics to support vibrations theory and emphasizes the practical significanc...

  18. Vibrational Spectroscopy of He-O_2H^+ and O_2H^+ (United States)

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


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

  19. Vibrational dynamics of aniline(Ar)1 and aniline(CH4)1 clusters (United States)

    Nimlos, M. R.; Young, M. A.; Bernstein, E. R.; Kelley, D. F.


    The first excited electronic state (S1) vibrational dynamics of aniline(Ar)1 and aniline(CH4)1 van der Waals (vdW) clusters have been studied using molecular jet and time resolved emission spectroscopic techniques. The rates of intramolecular vibrational energy redistribution (IVR) and vibrational predissociation (VP) as functions of vibrational energy are reported for both clusters. For vibrational energy in excess of the cluster binding energy, both clusters are observed to dissociate. The dispersed emission spectra of these clusters demonstrate that aniline(Ar)1 dissociates to all energetically accessible bare molecule states and that aniline(CH4)1 dissociates selectively to only the bare molecule vibrationless state. The emission kinetics show that in the aniline(Ar)1 case, the initially excited states have nanosecond lifetimes, and intermediate cluster states have very short lifetimes. In contrast, the initially excited aniline(CH4)1 states and other intermediate vibrationally excited cluster states are very short lived (golden rule, and the density of vdW vibrational states is the most important factor in determining the relative [aniline(Ar)1 vs aniline(CH4)1] rates of IVR; (2) IVR among the vdW modes is rapid; and (3) VP rates can be calculated by a restricted vdW mode phase space Rice-Ramsberger-Kassel-Marcus theory. Since the density of vdW states is three orders of magnitude greater for aniline(CH4)1 than aniline(Ar)1 at 700 cm-1, the model predicts that IVR is slow and rate limiting in aniline(Ar)1, whereas VP is slow and rate limiting in aniline(CH4)1. The agreement of these predictions with the experimental results is very good and is discussed in detail.

  20. Hand-arm vibration syndrome in South African gold miners. (United States)

    Nyantumbu, Busi; Barber, Chris M; Ross, Mary; Curran, Andrew D; Fishwick, David; Dias, Belinda; Kgalamono, Spo; Phillips, James I


    Hand-arm vibration syndrome (HAVS) is associated with the use of hand-held vibrating tools. Affected workers may experience symptoms of tingling, numbness, loss of grip strength and pain. Loss of dexterity may impair everyday activities, and potentially increase the risk of occupational accidents. Although high vibration levels (up to 31 m/s(2)) have been measured in association with rock drills, HAVS has not been scientifically evaluated in the South African mining industry. The aim of this study was to determine the prevalence and severity of HAVS in South African gold miners, and to identify the tools responsible. A cross-sectional study was conducted in a single South African gold-mine. Participants were randomly selected from mineworkers returning from annual leave, comprising 156 subjects with occupational exposure to vibration, and 140 workers with no exposure. Miners who consented to participate underwent a clinical HAVS assessment following the UK Health and Safety Laboratory protocol. The prevalence of HAVS in vibration-exposed gold miners was 15%, with a mean latent period of 5.6 years. Among the non-exposed comparison group, 5% had signs and symptoms indistinguishable from HAVS. This difference was statistically significant (P < 0.05). All the cases of HAVS gave a history of exposure to rock drills. The study has diagnosed the first cases of HAVS in the South African mining industry. The prevalence of HAVS was lower than expected, and possible explanations for this may include a survivor population, and lack of vascular symptom reporting due to warm-ambient temperatures.

  1. Hand-arm vibration syndrome among travertine workers: a follow up study. (United States)

    Bovenzi, M; Franzinelli, A; Scattoni, L; Vannuccini, L


    In a six year follow up study of the handarm vibration syndrome, 62 stoneworkers operating hand held vibrating tools in 10 travertine quarries and mills were first investigated in 1985 and then in 1991. The frequency weighted acceleration of vibration from the rock drills and stone hammers used by the travertine workers exceeded 20 m/s2, indicating a hazardous work activity according to the proposal of the EC directive for physical agents. A clinical examination and a cold provocation test were repeated with the same procedures as those adopted at the time of the first survey. The stoneworkers were divided into groups according to current work state: active stoneworkers who continued to use powered tools during the follow up (n = 21, median exposure time 22 years), and ex-stoneworkers with retirement vibration free intervals of three years (n = 22, median exposure time 27.5 years) and of six years (n = 19, median exposure time 20 years). In the group of active stoneworkers, a 38% onset a new cases of vibration-induced white finger (VWF) was found during the follow up (p stone workers after a few extra years of vibrating tool usage argues for an urgent implementation of preventive measures in the stone industry.

  2. Real-Time Performance of Mechatronic PZT Module Using Active Vibration Feedback Control. (United States)

    Aggogeri, Francesco; Borboni, Alberto; Merlo, Angelo; Pellegrini, Nicola; Ricatto, Raffaele


    This paper proposes an innovative mechatronic piezo-actuated module to control vibrations in modern machine tools. Vibrations represent one of the main issues that seriously compromise the quality of the workpiece. The active vibration control (AVC) device is composed of a host part integrated with sensors and actuators synchronized by a regulator; it is able to make a self-assessment and adjust to alterations in the environment. In particular, an innovative smart actuator has been designed and developed to satisfy machining requirements during active vibration control. This study presents the mechatronic model based on the kinematic and dynamic analysis of the AVC device. To ensure a real time performance, a H2-LQG controller has been developed and validated by simulations involving a machine tool, PZT actuator and controller models. The Hardware in the Loop (HIL) architecture is adopted to control and attenuate the vibrations. A set of experimental tests has been performed to validate the AVC module on a commercial machine tool. The feasibility of the real time vibration damping is demonstrated and the simulation accuracy is evaluated.

  3. Vibrational Collapse of Hexapod Packings (United States)

    Zhao, Yuchen; Ding, Jingqiu; Barés, Jonathan; Zheng, Hu; Dierichs, Karola; Menges, Achim; Behringer, Robert


    Columns made of convex noncohesive grains like sand collapse after being released from a confining container. However, structures built from non-convex grains can be stable without external support. In the current experiments, we investigate the effect of vibration on destroying such columns. The change of column height during vertical vibration, can be well characterized by stretched exponential relaxation when the column is short, which is in agreement with previous work, while a faster collapse happens when the column is tall. We investigate the collapse after the fast process including its dependence on column geometry, and on interparticle and basal friction.

  4. Innovative Techniques Simplify Vibration Analysis (United States)


    In the early years of development, Marshall Space Flight Center engineers encountered challenges related to components in the space shuttle main engine. To assess the problems, they evaluated the effects of vibration and oscillation. To enhance the method of vibration signal analysis, Marshall awarded Small Business Innovation Research (SBIR) contracts to AI Signal Research, Inc. (ASRI), in Huntsville, Alabama. ASRI developed a software package called PC-SIGNAL that NASA now employs on a daily basis, and in 2009, the PKP-Module won Marshall s Software of the Year award. The technology is also used in many industries: aircraft and helicopter, rocket engine manufacturing, transportation, and nuclear power."

  5. Liquid Space Lubricants Examined by Vibrational Micro-Spectroscopy (United States)

    Street, Kenneth W., Jr.


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

  6. Synthesis, Spectroscopic and Pharmacological Studies of Bivalent ...

    African Journals Online (AJOL)

    Synthesis, Spectroscopic and Pharmacological Studies of Bivalent Copper, Zinc and Mercury Complexes of Thiourea. ... All the metal complexes were characterized by elemental chemical analysis, molar conductance, magnetic susceptibility measurements and IR spectroscopy. Cu(II) complexes were additionally ...

  7. Structural, thermal and spectroscopic properties of supramolecular ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 118; Issue 6. Structural, thermal and spectroscopic properties of supramolecular coordination solids. Birinchi Kumar Das Sanchay Jyoti Bora Monideepa Chakrabortty Laksheswar Kalita Rajesh Chakrabarty Ramakanta Barman. Volume 118 Issue 6 November 2006 ...

  8. Synthesis, spectroscopic and structural characterization of new ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 3. Synthesis, spectroscopic and structural characterization of new linear mononuclear silver(I) complexes containing -keto phosphorus ylides as ambidentate ligands. Seyed Javad Sabounchei Mohsen Ahmadi Fatemeh Akhlaghi Hamid Reza Khavasi.

  9. Theoretical and experimental investigation on the spectroscopic properties of indigo dye (United States)

    Amat, Anna; Rosi, Francesca; Miliani, Costanza; Sgamellotti, Antonio; Fantacci, Simona


    The spectroscopic properties of indigo, one of the most important natural dyes present in nature, have been investigated by means of DFT and TD-DFT calculations and Raman and IR spectroscopies. The absorption spectra of this dye, in vacuo and in different solvents, have been computed. The formation of aggregates in solvent have been investigated by computing the electronic absorption spectra of the dimer and the trimer, thus evaluating the effects of the aggregation on the optical properties of indigo. The IR and Raman spectra have been measured and computed. The comparison between the experimental and theoretical spectra and the potential energy distribution (PED) of the computed normal modes have been used to perform the assignment of the experimental features in terms of functional group displacements. Finally, the effects of the intermolecular hydrogen bond present in the solid state have been evaluated by computing the vibrational spectra of the dimer. The intention of the present work is to give an insight into both the vibrational and optical properties of indigo as well as to evaluate DFT and TD-DFT potentialities in the study of organic dyes' spectroscopic properties of interest in the cultural heritage field.

  10. FTIR-based spectroscopic analysis in the identification of clinically aggressive prostate cancer. (United States)

    Baker, M J; Gazi, E; Brown, M D; Shanks, J H; Gardner, P; Clarke, N W


    Fourier transform infrared (FTIR) spectroscopy is a vibrational spectroscopic technique that uses infrared radiation to vibrate molecular bonds within the sample that absorbs it. As different samples contain different molecular bonds or different configurations of molecular bonds, FTIR allows us to obtain chemical information on molecules within the sample. Fourier transform infrared microspectroscopy in conjunction with a principal component-discriminant function analysis (PC-DFA) algorithm was applied to the grading of prostate cancer (CaP) tissue specimens. The PC-DFA algorithm is used alongside the established diagnostic measures of Gleason grading and the tumour/node/metastasis system. Principal component-discriminant function analysis improved the sensitivity and specificity of a three-band Gleason score criterion diagnosis previously reported by attaining an overall sensitivity of 92.3% and specificity of 99.4%. For the first time, we present the use of a two-band criterion showing an association of FTIR-based spectral characteristics with clinically aggressive behaviour in CaP manifest as local and/or distal spread. This paper shows the potential for the use of spectroscopic analysis for the evaluation of the biopotential of CaP in an accurate and reproducible manner.

  11. Energetics, structures, vibrational frequencies, vibrational absorption, vibrational circular dichroism and Raman intensities of Leu-enkephalin

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.


    Here we present several low energy conformers of Leu-enkephalin (LeuE) calculated with the density functional theory using the Becke 3LYP hybrid functional and the 6-31G* basis set. The structures, conformational energies, vibrational frequencies, vibrational absorption (VA) intensities......, vibrational circular dichroism (VCD) intensities and Raman scattering intensities are reported for the conformers of LeuE which are expected to be populated at room temperature. The species of LeuE-present in non-polar solvents is the neutral non-ionic species with the NH2 and CO2H groups, in contrast...... to the zwitterionic neutral species with the NH3+ and CO2- groups which predominates in aqueous solution and in the crystal. All of our attempts to find the zwitterionic species in the isolated state failed, with the result that a hydrogen atom from the positively charged N-terminus ammonium group transferred either...

  12. Evaluation of hand-arm and whole-body vibrations in construction and property management. (United States)

    Coggins, Marie A; Van Lente, Eric; McCallig, Margaret; Paddan, Gurmail; Moore, Ken


    To identify and measure the magnitude of hand-arm vibration (HAV) and whole-body vibration (WBV) sources (tools, vehicles etc.) in use within a previously unexamined sector: a construction and property management company. To evaluate the effect of factors such as age of tool, materials being worked on, number and location of tool handles, tool weight, and manufacturer brand on HAV magnitude and the effect of factors such as manufacturer machine brand, terrain, and work task on WBV magnitude. This study was carried out in a construction and property management company, employees (n = 469) working in the engineering services and maintenance departments who use vibrating equipment as part of their work were invited to participate. Two hundred and eighty-nine employees working as general operatives, excavator drivers, stone masons, carpenters, labourers, fitters, welders, and gardeners agreed to participate. A total of 20 types of hand tool (n = 264) and 11 types of vehicle (n = 158) in use within the company were selected for inclusion in the study. Five pieces of equipment had never previously been measured. Vibration measurements were carried out in accordance with ISO 5349-1 (Mechanical vibration-measurement and assessment of human exposure to hand transmitted vibration-Part 1: general guidance. 2001) (HAV) and ISO 2631-1 (Mechanical vibration and shock: evaluation of human exposure to WBV in the working environment. Part 1-general requirements. 1997) (WBV). Vibration measurements were made while workers were operating the equipment as part of their normal work activities. A wide range of vibration emission values were recorded for most tool types, e.g. orbital sanders (1.39-10.90 m s⁻²) and angle grinders (0.28-12.25 m s⁻²), and vehicle, e.g. forklifts (0.41-1.00 m s⁻²) and tractors (0.04-0.42 m s⁻²). Vibration magnitudes were largely consistent with those found in previous studies. The highest HAV magnitude was measured on a demolition hammer (13.3 m

  13. Photometric and spectroscopic investigation of TW Draconis


    Zejda, M.; Wolf, M.; Slechta, M.; Mikulasek, Z.; Zverko, J.; Svoboda, P.; Krticka, J.; Janik, J.; Bozic, H.


    Context. TW Draconis is one of the best studied Algol-type eclipsing binaries. There is significant evidence for miscellaneous physical processes between interacting binary components manifesting themselves by period and light curve changes. Aims. Obtaining new set of photometric and spectroscopic observations, we analysed them together with the older spectroscopic and photometric data to build model of this eclipsing system with respect to observed changes of O-C diagram and light curve. Met...

  14. Spectroscopic Detection of Caries Lesions

    Directory of Open Access Journals (Sweden)

    Mika Ruohonen


    Full Text Available Background. A caries lesion causes changes in the optical properties of the affected tissue. Currently a caries lesion can be detected only at a relatively late stage of development. Caries diagnosis also suffers from high interobserver variance. Methods. This is a pilot study to test the suitability of an optical diffuse reflectance spectroscopy for caries diagnosis. Reflectance visible/near-infrared spectroscopy (VIS/NIRS was used to measure caries lesions and healthy enamel on extracted human teeth. The results were analysed with a computational algorithm in order to find a rule-based classification method to detect caries lesions. Results. The classification indicated that the measured points of enamel could be assigned to one of three classes: healthy enamel, a caries lesion, and stained healthy enamel. The features that enabled this were consistent with theory. Conclusions. It seems that spectroscopic measurements can help to reduce false positives at in vitro setting. However, further research is required to evaluate the strength of the evidence for the method’s performance.

  15. Resonant vibration control of rotating beams

    DEFF Research Database (Denmark)

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


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

  16. Wavelets, vibrations and scalings

    CERN Document Server

    Meyer, Yves


    Physicists and mathematicians are intensely studying fractal sets of fractal curves. Mandelbrot advocated modeling of real-life signals by fractal or multifractal functions. One example is fractional Brownian motion, where large-scale behavior is related to a corresponding infrared divergence. Self-similarities and scaling laws play a key role in this new area. There is a widely accepted belief that wavelet analysis should provide the best available tool to unveil such scaling laws. And orthonormal wavelet bases are the only existing bases which are structurally invariant through dyadic dilations. This book discusses the relevance of wavelet analysis to problems in which self-similarities are important. Among the conclusions drawn are the following: 1) A weak form of self-similarity can be given a simple characterization through size estimates on wavelet coefficients, and 2) Wavelet bases can be tuned in order to provide a sharper characterization of this self-similarity. A pioneer of the wavelet "saga", Meye...

  17. A two scale modeling and computational framework for vibration-induced Raynaud syndrome. (United States)

    Hua, Yue; Lemerle, Pierre; Ganghoffer, Jean-François


    Hand-Arm Vibration syndrome (HAVS), usually caused by long-term use of hand-held power tools, can in certain manifestations alter the peripheral blood circulation in the hand-arm region. HAVS typically occurs after exposure to cold, causing an abnormally strong vasoconstriction of blood vessels. A pathoanatomical mechanism suggests that a reduction of the lumen of the blood vessels in VWF (Vibration White Finger) subjects, due to either hypertrophy or thickening of the vessel wall, may be at the origin of the disease. However, the direct and indirect effects of the load of the hand-held tools on the structure of blood vessels remain hypothesis is the mechanical action of vibration on the local acral dysregulation and/or on the vessel histomorphological modifications. Another hypothesis is the participation of the sympathetic nervous system to this dysregulation. In this paper, we assume the modifications as mechanobiological growth and the load-effect relationship may be interpreted as directly or indirectly induced. This work is the first attempt to model the effect of vibration through soft tissues onto the distal capillaries, addressing the double paradigm of multi space-time scales, i.e. low period vibration versus high time constant of the growth phenomenon as well as vibrations propagating in the macroscopic tissue including the microscopic capillary structures subjected to a pathological microstructural evolution. The objective is to lay down the theoretical basis of growth modeling for the small distal artery, with the ability to predict the geometrical and structural changes of the arterial walls caused by vibration exposure. We adopt the key idea of splitting the problem into one global vibration problem at the macroscopic scale and one local growth problem at the micro level. The macroscopic hyperelastic viscous dynamic model of the fingertip cross-section is validated by fitting experimental data. It is then used in steady

  18. Low-energy isovector quadrupole vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Faessler, A.; Nojarov, R.


    The low-lying isovector quadrupole vibrations are described by an extension of the vibrational model allowing independent proton and neutron vibrations coupled by the symmetry energy. The recently detected low-lying isovector states in nearly spherical nuclei with N=84 are described well concerning their energies and E2/M1 mixing ratios. (orig.).

  19. Ground Vibration Measurements at LHC Point 4

    Energy Technology Data Exchange (ETDEWEB)

    Bertsche, Kirk; /SLAC; Gaddi, Andrea; /CERN


    Ground vibration was measured at Large Hadron Collider (LHC) Point 4 during the winter shutdown in February 2012. This report contains the results, including power and coherence spectra. We plan to collect and analyze vibration data from representative collider halls to inform specifications for future linear colliders, such as ILC and CLIC. We are especially interested in vibration correlations between final focus lens locations.

  20. Rotor Vibration Reduction via Active Hybrid Bearings

    DEFF Research Database (Denmark)

    Nicoletti, Rodrigo; Santos, Ilmar


    The use of fluid power to reduce and control rotor vibration in rotating machines is investigated. An active hybrid bearing is studied, whose main objective is to reduce wear and vibration between rotating and stationary machinery parts. By injecting pressurised oil into the oil film, through...... with experiment, and simulations show the feasibility of controlling shaft vibration through this active device....

  1. 33 CFR 159.103 - Vibration test. (United States)


    ... 33 Navigation and Navigable Waters 2 2010-07-01 2010-07-01 false Vibration test. 159.103 Section...) POLLUTION MARINE SANITATION DEVICES Design, Construction, and Testing § 159.103 Vibration test. The device... subjected to a sinusoidal vibration for a period of 12 hours, 4 hours in each of the x, y, and z planes, at...

  2. 14 CFR 27.907 - Engine vibration. (United States)


    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Engine vibration. 27.907 Section 27.907... STANDARDS: NORMAL CATEGORY ROTORCRAFT Powerplant General § 27.907 Engine vibration. (a) Each engine must be installed to prevent the harmful vibration of any part of the engine or rotorcraft. (b) The addition of the...

  3. 14 CFR 29.251 - Vibration. (United States)


    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Vibration. 29.251 Section 29.251... STANDARDS: TRANSPORT CATEGORY ROTORCRAFT Flight Miscellaneous Flight Requirements § 29.251 Vibration. Each part of the rotorcraft must be free from excessive vibration under each appropriate speed and power...

  4. 14 CFR 29.907 - Engine vibration. (United States)


    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Engine vibration. 29.907 Section 29.907... STANDARDS: TRANSPORT CATEGORY ROTORCRAFT Powerplant General § 29.907 Engine vibration. (a) Each engine must be installed to prevent the harmful vibration of any part of the engine or rotorcraft. (b) The...

  5. 14 CFR 27.251 - Vibration. (United States)


    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Vibration. 27.251 Section 27.251... STANDARDS: NORMAL CATEGORY ROTORCRAFT Flight Miscellaneous Flight Requirements § 27.251 Vibration. Each part of the rotorcraft must be free from excessive vibration under each appropriate speed and power...

  6. 49 CFR 178.608 - Vibration standard. (United States)


    ... 49 Transportation 2 2010-10-01 2010-10-01 false Vibration standard. 178.608 Section 178.608... Testing of Non-bulk Packagings and Packages § 178.608 Vibration standard. (a) Each packaging must be capable of withstanding, without rupture or leakage, the vibration test procedure outlined in this section...

  7. 49 CFR 178.985 - Vibration test. (United States)


    ... 49 Transportation 2 2010-10-01 2010-10-01 false Vibration test. 178.985 Section 178.985... Testing of Large Packagings § 178.985 Vibration test. (a) General. All rigid Large Packaging and flexible Large Packaging design types must be capable of withstanding the vibration test. (b) Test method. (1) A...

  8. Vibration measurements on timber frame floors

    NARCIS (Netherlands)

    Kuilen, J.W.G. van de; Oosterhout, G.P.C. van; Donkervoort, R.


    In the design of lightweight floors vibrational aspects become more and more important. With the foreseen introduction of Eurocode 5 the vibration of timber floors becomes a part of the design for serviceability. Design rules for the vibrational behaviour are given in Eurocode 5. The first rule is

  9. Vibrations in a moving flexible robot arm (United States)

    Wang, P. K. C.; Wei, Jin-Duo


    The vibration in a flexible robot arm modeled by a moving slender prismatic beam is considered. It is found that the extending and contracting motions have destabilizing and stabilizing effects on the vibratory motions, respectively. The vibration analysis is based on a Galerkin approximation with time-dependent basis functions. Typical numerical results are presented to illustrate the qualitative features of vibrations.

  10. Ultrafast vibrational spectroscopic studies on the photoionization of the α-tocopherol analogue trolox C. (United States)

    Parker, Anthony W; Bisby, Roger H; Greetham, Gregory M; Kukura, Philipp; Scherer, Kathrin M; Towrie, Michael


    The initial events after photoexcitation and photoionization of α-tocopherol (vitamin E) and the analogue Trolox C have been studied by femtosecond stimulated Raman spectroscopy, transient absorption spectroscopy and time-resolved infrared spectroscopy. Using these techniques it was possible to follow the formation and decay of the excited state, neutral and radical cation radicals and the hydrated electron that are produced under the various conditions examined. α-Tocopherol and Trolox C in methanol solution appear to undergo efficient homolytic dissociation of the phenolic -OH bond to directly produce the tocopheroxyl radical. In contrast, Trolox C photochemistry in neutral aqueous solutions involves intermediate formation of a radical cation and the hydrated electron which undergo geminate recombination within 100 ps in competition with deprotonation of the radical cation. The results are discussed in relation to recently proposed mechanisms for the reaction of α-tocopherol with peroxyl radicals, which represents the best understood biological activity of this vitamin.

  11. Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole (United States)

    Menon, Vidya V.; Foto, Egemen; Mary, Y. Sheena; Karatas, Esin; Panicker, C. Yohannan; Yalcin, Gözde; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, C.; Yildiz, Ilkay


    FT-IR and FT-Raman spectra of 5-nitro-2-phenoxymethylbenzimidazole were recorded and analyzed theoretically and experimentally. The splitting of Nsbnd H stretching mode in the IR spectrum with a red shift from the calculated value indicates the weakening of the NH bond. The theoretical calculations give the phenyl ring breathing modes at 999 cm-1 for mono substituted benzene ring and at 1040 cm-1 for tri-substituted benzene ring. The theoretical NMR chemical shifts are in agreement with the experimental chemical shifts. The most reactive sites for electrophilic and nucleophilic attack are predicted from the MEP analysis. HOMO of π nature is delocalized over the entire molecule whereas the LUMO is located over the complete molecule except mono-substituted phenyl ring and oxygen atom. Reactive sites of the title molecule have been located with the help of ALIE surfaces and Fukui functions. In order to determine locations prone to autoxidation and locations interesting for starting of degradation, bond dissociation energies have been calculated for all single acyclic bonds. For the determination of atoms with pronounced interactions with water we have calculated radial distribution functions obtained after molecular dynamics simulations. The calculated first hyperpolarizability of the title compound is 58.03 times that of standard nonlinear optical material urea. The substrate binding site interactions of the title compound with Topo II enzyme is reported by using molecular docking study. Biological activity studies show that the title compound can be leaded for developing new anticancer agents.

  12. Effects of cyclosporine A on biomembranes. Vibrational spectroscopic, calorimetric and hemolysis studies


    O'Leary, T J; Ross, P. D.; Lieber, M R; Levin, I.W.


    Cyclosporine A (CSA)-dipalmitoylphosphatidylcholine (DPPC) interactions were investigated using scanning calorimetry, infrared spectroscopy, and Raman spectroscopy. CSA reduced both the temperature and the maximum heat capacity of the lipid bilayer gel-to-liquid crystalline phase transition; the relationship between the shift in transition temperature and CSA concentration indicates that the peptide does not partition ideally between DPPC gel and liquid crystalline phases. This nonideality ca...

  13. Curious matrix effects: a computational, electron diffraction, and vibrational spectroscopic study of dysprosium triiodide. (United States)

    Varga, Zoltán; Groen, Cornelis Petrus; Kolonits, Mária; Hargittai, Magdolna


    The molecular and electronic structure of dysprosium triiodide, DyI(3), and its dimer, Dy(2)I(6), was determined by high level computations, gas-phase electron diffraction, and gas-phase infrared and matrix-isolation infrared and Raman spectroscopy. The free monomeric molecule is planar from all methods with an equilibrium bond length of 2.808(9) A; the thermal average bond length from electron diffraction is 2.828(6) A. The molecule forms complexes in the matrix-isolation experiments causing pyramidalisation of planar monomeric molecules. The likelihood of having both pyramidal and planar DyI(3) molecules in the matrix is discussed in order to explain certain features of the spectra. Our computations suggest that the dimer geometry depends on the occupation of the partially filled 4f orbitals. As this is the third molecule in the dysprosium trihalide series studied, trends in their electronic and molecular structures are presented and discussed.

  14. Use of laser fluorescence in dental caries diagnosis: a fluorescence x biomolecular vibrational spectroscopic comparative study. (United States)

    Carvalho, Fabíola Bastos de; Barbosa, Artur Felipe Santos; Zanin, Fátima Antonia Aparecida; Brugnera Júnior, Aldo; Silveira Júnior, Landulfo; Pinheiro, Antonio Luiz Barbosa


    The aim of this work was to verify the existence of correlation between Raman spectroscopy readings of phosphate apatite (~960 cm-1), fluoridated apatite (~575 cm-1) and organic matrix (~1450 cm-1) levels and Diagnodent® readings at different stages of dental caries in extracted human teeth. The mean peak value of fluorescence in the carious area was recorded and teeth were divided in enamel caries, dentin caries and sound dental structure. After fluorescence readings, Raman spectroscopy was carried out on the same sites. The results showed significant difference (ANOVA, pcaries. There was significant negative correlation (pcaries. It may be concluded that the higher the fluorescence detected by Diagnodent the lower the peaks of phosphate apatite and fluoridated apatite. As the early diagnosis of caries is directly related to the identification of changes in the inorganic tooth components, Raman spectroscopy was more sensitive to variations of these components than Diagnodent.

  15. Vibrational spectroscopic analysis of peripheral blood plasma of patients with Alzheimer's disease. (United States)

    Carmona, Pedro; Molina, Marina; López-Tobar, Eduardo; Toledano, Adolfo


    Using Raman and infrared spectroscopy, we monitored spectral changes occurring in the blood plasma of patients with Alzheimer's disease (AD) in relation to healthy controls. The protein secondary structure as reflected by amide I band involves β-sheet enrichment, which may be attributable to Aβ peptide formation and to increasing proportion of the globulins that are β-sheet rich. Likewise, the behavior of the infrared 1200-1000-cm(-1) region and the Raman 980-910- and 450-400-cm(-1) regions can be explained in terms of the said plasma composition change. Further, the 744-cm(-1) Raman band from healthy control plasma shows frequency upshifting in the course of AD, which may be generated by the platelets collected in blood plasma. Linear discrimination analysis and receiver operating characteristic (ROC) analysis have been used to distinguish between patients with AD and age-matched healthy controls with a diagnostic accuracy of about 94%.

  16. Vibrational spectroscopic analysis of a chymotrypsin inhibitor isolated from Schizolobium parahyba (Vell) Toledo seeds (United States)

    Teles, Rozeni C. L.; Freitas, Sonia M.; Kawano, Yoshio; de Souza, Elizabeth M. T.; Arêas, Elizabeth P. G.


    Laser Raman and Fourier transform infrared spectroscopies were applied in the investigation of conformational features of a chymotrypsin inhibitor (SPC), inactive on trypsin, isolated from Schizolobium parahyba, a Leguminosae of the Cesalpinoidae family, found in tropical and subtropical regions. As a serine protease inhibitor, its importance is related to the control of proteolytic activity, which in turn is involved in a wide range of critically important biotechnological issues, such as blood coagulation, tumour cell growth, and plant natural defences against predators. SPC is a 20 kDa molecular mass monomeric protein, with two disulfide bonds. Its complete aminoacid primary sequence has not yet been determined. We analysed protein backbone conformation for the lyophylized solid and for an evaporated film, through Raman scattering and FTIR, respectively. The presence of significant amounts of disordered structures and of non-negligible contributions from α-helical and β-sheet structures were reckoned in both cases. The geometries of the disulfide bonds were defined: a gauche-gauche-gauche geometry was verified for one of the two bridges and a transient gauche-gauche-trans/trans-gauche-trans geometry has been indicated for the second one.Two out of the three tyrosine residues were shown to be in external location in the solid protein, as well as the only tryptophan residue.

  17. Vibration Theory, Vol. 1A

    DEFF Research Database (Denmark)

    Nielsen, Søren R. K.

    The present collection of solved problems has been published as a supplement to the textbook Svingningsteori. Bind 1. Lineær svingningsteori,Aalborg tekniske Universitetsforlag, 1991, whicj is used in the introductory course on linear vibration theory that is being given on th e8th semester...

  18. Vibration Damping Circuit Card Assembly (United States)

    Hunt, Ronald Allen (Inventor)


    A vibration damping circuit card assembly includes a populated circuit card having a mass M. A closed metal container is coupled to a surface of the populated circuit card at approximately a geometric center of the populated circuit card. Tungsten balls fill approximately 90% of the metal container with a collective mass of the tungsten balls being approximately (0.07) M.

  19. Wideband Piezomagnetoelastic Vibration Energy Harvesting

    DEFF Research Database (Denmark)

    Lei, Anders; Thomsen, Erik Vilain


    This work presents a small-scale wideband piezomagnetoelastic vibration energy harvester (VEH) aimed for operation at frequencies of a few hundred Hz. The VEH consists of a tape-casted PZT cantilever with thin sheets of iron foil attached on each side of the free tip. The wideband operation...

  20. Ultrafast vibrations of gold nanorings

    DEFF Research Database (Denmark)

    Kelf, T; Tanaka, Y; Matsuda, O


    We investigate the vibrational modes of gold nanorings on a silica substrate with an ultrafast optical technique. By comparison with numerical simulations, we identify several resonances in the gigahertz range associated with axially symmetric deformations of the nanoring and substrate. We...

  1. PREFACE: International Conference on Vibration Problems (ICOVP-2015) (United States)


    Vibrations produced by operating machine cause deleterious effect including excessive stresses in mechanical components and reduce the machine performance. Hence, it is important to minimize the vibrations to improve the machine performance. Machines need the materials wherein vibration characteristics such as frequency and amplitude are lower. The vibration characteristics depend on strength and other elastic constants. Therefore, study of the relation between vibration characteristics and the elastic constants of the material is very much important. In the domain of seismology, the knowledge of vibrations associated with an earthquake is needed for the mitigation plans. With the increased use of strong and light weight structures especially in defence and aero-space engineering applications, wherein, precision is very important, problems of vibrations arise. The knowledge of quality (mechanical properties) of bones comes from the study of vibrations in it. This knowledge may, for exmple, help to answer bone tissue remodelling problems. Unfortunately, vibrations mostly deal with destructive areas such as manufacturing industry, seismology, and bonemechanics. These days, mathematics has become a very important tool for Non- Destructive Evaluation (NDE) in the destructive areas. A very common issue in the said domains is that the pertinent problems result in non-linear coupled differential equations which are not easily solvable. Keeping the above facts in mind, the Department of Mathematics, Kakatiya University has organized the International Conference on Vibration Problems (ICOVP-2015) from February, 18-20, 2015 in collaboration with the Department of Mechanical Engineering, Kakatiya University, and Von-Karman Society, West Bengal. This association has already succeeded in organizing the Wave Mechanics and Vibration Conference (WMVC) in the year 2010. In the Conference, new research results were presented by the experts from eight countries. There were more than

  2. Study on residual stresses in ultrasonic torsional vibration assisted micro-milling (United States)

    Lu, Zesheng; Hu, Haijun; Sun, Yazhou; Sun, Qing


    It is well known that machining induced residual stresses can seriously affect the dimensional accuracy, corrosion and wear resistance, etc., and further influence the longevity and reliability of Micro-Optical Components (MOC). In Ultrasonic Torsional Vibration Assisted Micro-milling (UTVAM), cutting parameters, vibration parameters, mill cutter parameters, the status of wear length of tool flank are the main factors which affect residual stresses. A 2D model of UTVAM was established with FE analysis software ABAQUS. Johnson-Cook's flow stress model and shear failure principle are used as the workpiece material model and failure principle, while friction between tool and workpiece uses modified Coulomb's law whose sliding friction area is combined with sticking friction. By means of FEA, the influence rules of cutting parameters, vibration parameters, mill cutter parameters, the status of wear length of tool flank on residual stresses are obtained, which provides a basis for choosing optimal process parameters and improving the longevity and reliability of MOC.

  3. Advances of Vibrational Circular Dichroism (VCD) in bioanalytical chemistry. A review. (United States)

    Kurouski, Dmitry


    Vibrational Circular Dichroism (VCD) is a unique and relatively new spectroscopic technique that is capable of determining an absolute configuration of chiral molecules. VCD can be also used to determine structure of large macromolecules. This review highlights the most recent advances of VCD in bioanalytical chemistry. It shows that VCD is capable of unraveling supramolecular organization of peptides, proteins, saccharides, glycerophospholipids, polypeptide microcrystals, as well as amyloid fibrils and DNA. This review also demonstrates how VCD can be utilized to explore molecule-molecule interactions that determine mechanisms of chiral separations in chromatography. It aims to attract attention of scientists from all different research areas demonstrating the strength and capability of this very powerful spectroscopic technique. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. A comparative study of selected disperse azo dye derivatives based on spectroscopic (FT-IR, NMR and UV-Vis) and nonlinear optical behaviors. (United States)

    Cinar, Mehmet; Coruh, Ali; Karabacak, Mehmet


    In the present work, a combined experimental and quantum chemical study on ground state equilibrium structure, spectroscopic and nonlinear optical properties of selected disperse azo dye molecules are reported. The vibrational transitions were identified based on the recorded FT-IR spectra in the range of 4000-400 cm(-1) for solid state, simulated IR spectra and total energy distribution (TED) of vibrational modes. The chemical shifts were determined from the results of observed (1)H and (13)C NMR spectra in chloroform and dimethylsulfoxide solution. The DFT/gauge-invariant atomic orbital (GIAO) methodology was applied to predict the magnetic properties. Electronic properties were carried out by UV-Vis spectroscopy and TD-DFT/CIS approach. The nonlinear optical (NLO) features were addressed theoretically. A detailed description of spectroscopic and NLO behaviors of studied disperse azo dyes was reported with the help of comparison of experimental measurements and theoretical calculations. Copyright © 2013 Elsevier B.V. All rights reserved.

  5. Spectroscopic investigations on oxidized multi-walled carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Anandhi, C. M. S.; Premkumar, S.; Asath, R. Mohamed; Mathavan, T.; Benial, A. Milton Franklin, E-mail: [Department of Physics, N.M.S.S.V.N. College, Madurai-625 019, Tamil Nadu (India)


    The pristine multi-walled carbon nanotubes (MWCNTs) were oxidized by the ultrasonication process. The oxidized MWCNTs were characterized by the X-ray diffraction (XRD), ultraviolet–visible (UV-Vis) and Fourier transform -Raman (FT-Raman) spectroscopic techniques. The XRD analysis confirms that the oxidized MWCNTs exist in a hexagonal structure and the sharp XRD peak corresponds to the (002) Bragg’s reflection plane, which indicates that the MWCNTs have higher crystalline nature. The UV-Vis analysis confirms that the MWCNTs functionalized with the carboxylic acid. The red shift was observed corresponds to the D band in the Raman spectrum, which reveals that the reduced disordered graphitic structure of oxidized MWCNTs. The strong Raman peak was observed at 2563 cm{sup -1} corresponds to the overtone of the D band, which is the characteristic vibrational mode of oxidized MWCNTs. The carboxylic acid functionalization of MWCNTs enhances the dispersibility, which paves the way for potential applications in the field of biosensors and targeted drug delivery.

  6. [Progress in Raman spectroscopic measurement of methane hydrate]. (United States)

    Xu, Feng; Zhu, Li-hua; Wu, Qiang; Xu, Long-jun


    Complex thermodynamics and kinetics problems are involved in the methane hydrate formation and decomposition, and these problems are crucial to understanding the mechanisms of hydrate formation and hydrate decomposition. However, it was difficult to accurately obtain such information due to the difficulty of measurement since methane hydrate is only stable under low temperature and high pressure condition, and until recent years, methane hydrate has been measured in situ using Raman spectroscopy. Raman spectroscopy, a non-destructive and non-invasive technique, is used to study vibrational modes of molecules. Studies of methane hydrate using Raman spectroscopy have been developed over the last decade. The Raman spectra of CH4 in vapor phase and in hydrate phase are presented in this paper. The progress in the research on methane hydrate formation thermodynamics, formation kinetics, decomposition kinetics and decomposition mechanism based on Raman spectroscopic measurements in the laboratory and deep sea are reviewed. Formation thermodynamic studies, including in situ observation of formation condition of methane hydrate, analysis of structure, and determination of hydrate cage occupancy and hydration numbers by using Raman spectroscopy, are emphasized. In the aspect of formation kinetics, research on variation in hydrate cage amount and methane concentration in water during the growth of hydrate using Raman spectroscopy is also introduced. For the methane hydrate decomposition, the investigation associated with decomposition mechanism, the mutative law of cage occupancy ratio and the formulation of decomposition rate in porous media are described. The important aspects for future hydrate research based on Raman spectroscopy are discussed.

  7. The effects of sound level and vibration magnitude on the relative discomfort of noise and vibration. (United States)

    Huang, Yu; Griffin, Michael J


    The relative discomfort caused by noise and vibration, how this depends on the level of noise and the magnitude of vibration, and whether the noise and vibration are presented simultaneously or sequentially has been investigated in a laboratory study with 20 subjects. Noise and vertical vibration were reproduced with all 49 combinations of 7 levels of noise and 7 magnitudes of vibration to allow the discomfort caused by one of the stimuli to be judged relative to the other stimulus using magnitude estimation. In four sessions, subjects judged noise relative to vibration and vibration relative to noise, with both simultaneous and sequential presentations of the stimuli. The equivalence of noise and vibration was not greatly dependent on whether the stimuli were simultaneous or sequential, but highly dependent on whether noise was judged relative to vibration or vibration was judged relative to noise. When judging noise, higher magnitude vibrations appeared to mask the discomfort caused by low levels of noise. When judging vibration, higher level noises appeared to mask the discomfort caused by low magnitudes of vibration. The judgment of vibration discomfort was more influenced by noise than the judgment of noise discomfort was influenced by vibration.

  8. Full-dimensional quantum mechanics calculations for the spectroscopic characterization of the isomerization transition states of HOCO/DOCO systems. (United States)

    Ma, Dandan; Ren, Haisheng; Ma, Jianyi


    Full-dimensional quantum mechanics calculations were performed to determine the vibrational energy levels of HOCO and DOCO based on an accurate potential energy surface. Almost all of the vibrational energy levels up to 3500 cm -1 from the vibrational ground state were assigned, and the calculated energy levels in this work are well in agreement with the reported results by Bowman. The corresponding full dimensional wavefunctions present some special features. When the energy level approaches the barrier height, the trans-HOCO and cis-HOCO states strongly couple through tunneling interactions, and the tunneling interaction and Fermi resonance were observed in the DOCO system. The energy level patterns of trans-HOCO, cis-HOCO and trans-DOCO provide a reasonable fitted barrier height using the fitting formula of Field et al., however, a discrepancy exists for the cis-DOCO species which is considered as a random event. Our full-dimensional calculations give positive evidence for the accuracy of the spectroscopic characterization model of the isomerization transition state reported by Field et al., which was developed from one-dimensional model systems. Furthermore, the special case of cis-DOCO in this work means that the isotopic substitution can solve the problem of the accidental failure of Field's spectroscopic characterization model.

  9. Raman spectroscopic analysis of real samples: Brazilian bauxite mineralogy. (United States)

    Faulstich, Fabiano Richard Leite; Castro, Harlem V; de Oliveira, Luiz Fernando Cappa; Neumann, Reiner


    In this investigation, Raman spectroscopy with 1064 and 632.8 nm excitation was used to investigate real mineral samples of bauxite ore from mines of Northern Brazil, together with Raman mapping and X-rays diffraction. The obtained results show clearly that the use of microRaman spectroscopy is a powerful tool for the identification of all the minerals usually found in bauxites: gibbsite, kaolinite, goethite, hematite, anatase and quartz. Bulk samples can also be analysed, and FT-Raman is more adequate due to better signal-to-noise ratio and representativity, although not efficient for kaolinite. The identification of fingerprinting vibrations for all the minerals allows the acquisition of Raman-based chemical maps, potentially powerful tools for process mineralogy applied to bauxite ores. Copyright © 2011 Elsevier B.V. All rights reserved.

  10. Transient vibration of wind turbine blades (United States)

    Li, Yuanzhe; Li, Minghai; Jiang, Feng


    This article aims to the transient vibration of wind turbine blades. We firstly introduce transient vibration and previous studies in this area. The report then shows the fundamental equations and derivation of Euler Equation. A 3-D beam are created to compare the analytical and numerical result. In addition we operate the existing result and Patran result of a truncation wedge beam, especially the frequencies of free vibration and transient vibration. Transient vibration cannot be vanished but in some case it can be reduced.

  11. Communication: atomic force detection of single-molecule nonlinear optical vibrational spectroscopy. (United States)

    Saurabh, Prasoon; Mukamel, Shaul


    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))).

  12. Unusual quantum interference in the S1 state of DABCO and observation of intramolecular vibrational redistribution. (United States)

    Poisson, Lionel; Maksimenska, Raman; Soep, Benoît; Mestdagh, Jean-Michel; Parker, David H; Nsangou, Mama; Hochlaf, Majdi


    In this paper we report an experimental study of the time-resolved response of the molecule 1,4-diazabicyclo[2.2.2]octane (DABCO) to 266.3 nm electronic excitation of the S(1) state with a femtosecond laser. Rotational decoherence and vibrational oscillation within the S(1) state are observed. We performed state-of-the-art ab initio calculations on the ground and low electronic states of the neutral molecule and the cation, which assist in the assignment of the observed photoelectron signals. Using our theoretical and spectroscopic data, the experimental findings are interpreted in terms of an unusual quantum interference between two different vibrational modes, with only the nu = 1 level of each mode being populated.

  13. Ab-initio molecular dynamics and vibrational Raman spectroscopy investigations of quartz polymorph at high temperature (United States)

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


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

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

    Directory of Open Access Journals (Sweden)

    Zoppi Marco


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

  15. Terahertz Vibrations and Hydrogen-Bonded Networks in Crystals

    Directory of Open Access Journals (Sweden)

    Masae Takahashi


    Full Text Available The development of terahertz technology in the last few decades has made it possible to obtain a clear terahertz (THz spectrum. THz vibrations clearly show the formation of weak bonds in crystals. The simultaneous progress in the code of first-principles calculations treating noncovalent interactions has established the position of THz spectroscopy as a powerful tool for detecting the weak bonding in crystals. In this review, we are going to introduce, briefly, the contribution of weak bonds in the construction of molecular crystals first, and then, we will review THz spectroscopy as a powerful tool for detecting the formation of weak bonds and will show the significant contribution of advanced computational codes in treating noncovalent interactions. From the second section, following the Introduction, to the seventh section, before the conclusions, we describe: (1 the crystal packing forces, the hydrogen-bonded networks and their contribution to the construction of organic crystals; (2 the THz vibrations observed in hydrogen-bonded molecules; (3 the computational methods for analyzing the THz vibrations of hydrogen-bonded molecules; (4 the dispersion correction and anharmonicity incorporated into the first-principles calculations and their effect on the peak assignment of the THz spectrum (5 the temperature dependence; and (6 the polarization dependence of the THz spectrum.

  16. Multiple Rabi Splittings under Ultrastrong Vibrational Coupling. (United States)

    George, Jino; Chervy, Thibault; Shalabney, Atef; Devaux, Eloïse; Hiura, Hidefumi; Genet, Cyriaque; Ebbesen, Thomas W


    From the high vibrational dipolar strength offered by molecular liquids, we demonstrate that a molecular vibration can be ultrastrongly coupled to multiple IR cavity modes, with Rabi splittings reaching 24% of the vibration frequencies. As a proof of the ultrastrong coupling regime, our experimental data unambiguously reveal the contributions to the polaritonic dynamics coming from the antiresonant terms in the interaction energy and from the dipolar self-energy of the molecular vibrations themselves. In particular, we measure the opening of a genuine vibrational polaritonic band gap of ca. 60 meV. We also demonstrate that the multimode splitting effect defines a whole vibrational ladder of heavy polaritonic states perfectly resolved. These findings reveal the broad possibilities in the vibrational ultrastrong coupling regime which impact both the optical and the molecular properties of such coupled systems, in particular, in the context of mode-selective chemistry.

  17. Consideration of grip and push forces for the assessment of vibration exposure. (United States)

    Riedel, S


    There is much influence of the coupling forces between hand and grip of the vibrating tool on the measuring results as well as on the vibration effects on the hand-arm system. In a research project the effects of grip and push forces on acute responses of the hand-arm system under vibration conditions have been studied. Using these results of the biodynamic response, vibration perception threshold and subjective vibration sensation a bonus/malus system for a correction of the measured frequency-weighted r.m.s. acceleration was drafted, to assess the hand-arm vibration at the workplace: Since there is no difference between the acute effects of grip force and push force, so the forces have to be added and defined as coupling force Fcf. On the basis of this coupling force Fcf a correcting factor cF may be calculated. The factor amounts to 0.6 at Fcf = 20 N, 1.0 at Fcf = 120 N and 1.1 at Fcf = 200 N. To correct the measured weighted r.m.s. acceleration ahwz (Fcf) depending on coupling forces the r.m.s. acceleration has to be multiplied with the correcting factor cF. The drafted procedure enables to assess vibration exposure depending on coupling forces in a standardized way.

  18. Investigation into high-frequency-vibration assisted micro-blanking of pure copper foils

    Directory of Open Access Journals (Sweden)

    Wang Chunju


    Full Text Available The difficulties encountered during the manufacture of microparts are often associated with size effects relating to material, process and tooling. Utilizing acoustoplastic softening, achieved through a high-frequency vibration assisted micro-blanking process, was introduced to improve the surface finish in micro-blanking. A frequency of 1.0 kHz was chosen to activate the longitudinal vibration mode of the horn tip, using a piezoelectric actuator. A square hole with dimensions of 0.5 mm × 0.5 mm was made, successfully, from a commercial rolled T2 copper foil with 100 μm in thickness. It was found that the maximum blanking force could be reduced by 5% through utilizing the high-frequency vibration. Proportion of the smooth, burnished area in the cut cross-section increases with an increase of the plasticity to fracture, under the high-frequency vibration, which suggests that the vibration introduced is helpful for inhibiting evolution of the crack due to its acoustoplastic softening effect. During blanking, roughness of the burnished surface could be reduced by increasing the vibration amplitude of the punch, which played a role as surface polishing. The results obtained suggest that the high-frequency vibration can be adopted in micro-blanking in order to improve quality of the microparts.

  19. Vibration Transfer Path Analysis and Path Ranking for NVH Optimization of a Vehicle Interior

    Directory of Open Access Journals (Sweden)

    B. Sakhaei


    Full Text Available By new advancements in vehicle manufacturing, evaluation of vehicle quality assurance has got a more critical issue. Today noise and vibration generated inside and outside the vehicles are more important factors for customers than before. So far several researchers have focused on interior noise transfer path analysis and the results have been published in related papers but each method has its own limitations. In present work, the vibration transfer path analysis and vibration path ranking of a car interior have been performed. As interior vibration is a source of structural borne noise problem, thus, the results of this research can be used to present the structural borne noise state in a vehicle. The proposed method in this paper does not need to disassemble the powertrain from the chassis. The procedure shows a good ability of vibration path ranking in a vehicle and is an effective tool to diagnose the vibration problem inside the vehicle. The simulated vibration spectrums in different speeds of the engine have a good compliance with the tested results; however, some incompatibilities exist and have been discussed in detail. The simulated results show the strength of the method in engine mount optimization.

  20. Spectroscopic analysis of irradiated erythrocytes

    Energy Technology Data Exchange (ETDEWEB)

    Selim, Nabila S. [Biophysics Lab, Radiation Physics Department, National Center for Radiation Research and Technology (NCRRT), AEA, P.O. Box 29, Madinat Nasr, Cairo (Egypt); Desouky, Omar S., E-mail: [Biophysics Lab, Radiation Physics Department, National Center for Radiation Research and Technology (NCRRT), AEA, P.O. Box 29, Madinat Nasr, Cairo (Egypt); Ismail, Nagla M.; Dakrory, Amira Z. [Physics Department, Faculty of Girls for Arts, Sciences and Education, Ain Shams University, Cairo (Egypt)


    The aim of the present work is to study the effect of gamma radiation on the lipid part of the erythrocyte membrane, and to test the efficiency of lipoic acid as a radioprotector. This effect was evaluated using electron paramagnetic resonance (EPR), and Fourier transform infrared (FT-IR) spectroscopy. The results showed an increase in the number of spin density by 14%, 22% and 65% after exposure to 25, 50 and 100 Gy respectively; whereas there was a decline in the obtained density after incubation with lipoic acid by a factor of approximately 32%. The FT-IR spectra of the irradiated erythrocytes samples showed a marked decrease in the intensity of all characteristic peaks, which increased as the irradiation dose increased. The second-derivative of these spectra, allow the conformationally sensitive membrane acyl chain methylene stretching modes to be separated from the protein (mostly hemoglobin) vibrations that dominate the spectra of intact cells. The 2850 cm{sup -1} band showed changes in the band shape and position after exposure to 50 and 100 Gy. Therefore it can be concluded that the band at 2850 cm{sup -1} only is useful in monitoring the radiation effect of the lipids cell membrane intact cells. - Highlights: > Effect of {gamma} radiation on erythrocyte membrane was studied using EPR and FT-IR. > Efficiency of {alpha}-lipoic acid as radioprotector was tested. > Lipoic acid diminished the free radicals number after gamma irradiation by 32%. > FT-IR spectra of the irradiated erythrocyte showed a decrease in their intensity. > Lipoic acid enhances the membrane to resist the action of gamma radiation.

  1. Selected characteristics of vibration signal at a minimal energy consumption for the rock disintegration

    Directory of Open Access Journals (Sweden)

    Viera Miklúšová


    Full Text Available The rock disintegration process involves the action of disintegrating tool, resulting in the formation of forced mechanicaloscillations of all components, i.e. the disintegration device, tool and the rock. The vibration signal scanned during the process dependson all of the presented components, on their properties and on the regime parameters. The paper presents relations of the vibrationsignal characteristics, effective values of the acceleration of vibration oscillations and dominant frequencies, and the energyconsumption needed for the rock disintegration, which is characterized by a specific disintegration energy. Presented results wereacquired as a part of laboratory experimental research on the rotary drilling of rocks.

  2. Hand-arm vibration syndrome and dose-response relation for vibration induced white finger among quarry drillers and stonecarvers. Italian Study Group on Physical Hazards in the Stone Industry. (United States)

    Bovenzi, M


    To investigate the occurrence of disorders associated with the hand arm vibration syndrome in a large population of stone workers in Italy. The dose-response relation for vibration induced white finger (VWF) was also studied. The study population consisted of 570 quarry drillers and stonecarvers exposed to vibration and 258 control stone workers who performed only manual activity. Each subject was interviewed with health and workplace assessment questionnaires. Sensorineural and VWF disorders were staged according to the Stockholm workshop scales. Vibration was measured on a representative sample of percussive and rotary tools. The 8 h energy equivalent frequency weighted acceleration (A (8)) and lifetime vibration doses were calculated for each of the exposed stone workers. Sensorineural and musculoskeletal symptoms occurred more frequently in the workers exposed to vibration than in the controls, but trend statistics did not show a linear exposure-response relation for these disorders. The prevalence of VWF was found to be 30.2% in the entire group exposed to vibration. Raynaud's phenomenon was discovered in 4.3% of the controls. VWF was strongly associated with exposure to vibration and a monotonic dose-response relation was found. According to the exposure data of this study, the expected percentage of stone workers affected with VWF tends to increase roughly in proportion to the square root of A(8) (for a particular exposure period) or in proportion to the square root of the duration of exposure (for a constant magnitude of vibration). Even although limited to a specific work situation, the dose-response relation for VWF estimated in this study suggests a time dependency such that halving the years of exposure allows a doubling of the energy equivalent vibration. According to these findings, the vibration exposure levels currently under discussion within the European Community seem to represent reasonable exposure limits for the protection of workers against

  3. Frequency Identification of Vibration Signals Using Video Camera Image Data

    Directory of Open Access Journals (Sweden)

    Chia-Hung Wu


    Full Text Available This study showed that an image data acquisition system connecting a high-speed camera or webcam to a notebook or personal computer (PC can precisely capture most dominant modes of vibration signal, but may involve the non-physical modes induced by the insufficient frame rates. Using a simple model, frequencies of these modes are properly predicted and excluded. Two experimental designs, which involve using an LED light source and a vibration exciter, are proposed to demonstrate the performance. First, the original gray-level resolution of a video camera from, for instance, 0 to 256 levels, was enhanced by summing gray-level data of all pixels in a small region around the point of interest. The image signal was further enhanced by attaching a white paper sheet marked with a black line on the surface of the vibration system in operation to increase the gray-level resolution. Experimental results showed that the Prosilica CV640C CMOS high-speed camera has the critical frequency of inducing the false mode at 60 Hz, whereas that of the webcam is 7.8 Hz. Several factors were proven to have the effect of partially suppressing the non-physical modes, but they cannot eliminate them completely. Two examples, the prominent vibration modes of which are less than the associated critical frequencies, are examined to demonstrate the performances of the proposed systems. In general, the experimental data show that the non-contact type image data acquisition systems are potential tools for collecting the low-frequency vibration signal of a system.

  4. Hand vibration: non-contact measurement of local transmissibility. (United States)

    Scalise, Lorenzo; Rossetti, Francesco; Paone, Nicola


    Grip and push forces required for the use of vibrating tools are considered important influencing inputs for the assessment of hand-vibration transmissibility (TR). At present TR measurements are usually referred to the palm of the hand The aims of the present paper are: to present an original measurement procedure for non-contact assessment of the transmissibility of fingers; to report TR data measured on six points of the hand of nine subjects; to correlate TR with: grip, push, hand volume and BMI. Tests have been carried out using a cylindrical handle mounted on an shaker. A laser Doppler vibrometer is used to measure the vibration velocity. Push force is measured using a force platform, whereas grip force is measured using a capacitive pressure sensor matrix wrapped around the handle. Tests have been conducted on nine healthy subjects. Proximal and distal regions of the second, fourth and fifth fingers have been investigated. Tests were carried out using a push force of: 25, 50 and 75 N. The excitation signal was a broadband random vibration in the band 16-400 Hz with un-weighted rms acceleration level of 6 m/s(2). Results show how in general TR values measured on distal points are higher respect to the proximal points. A resonance peak is present for all the measured points in the band 55-80 Hz. ANOVA analysis showed that TR is not significantly dependent on: BMI, hand volume and push force alone. While TR is significantly dependent on: grip force alone, measurement positions and grip and push force together. The proposed procedure shows the advantage to allow local vibration measurement directly on the fingers without the necessity to apply any contact sensor. Results demonstrate how the transmissibility is significantly different on the point where the acceleration is measured.

  5. Studies of Heterogeneously Catalyzed Liquid-Phase Alcohol Oxidation on Platinum bySum-frequency Generation Vibrational Spectroscopy and Reaction Rate Measurements

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Christopher [Univ. of California, Berkeley, CA (United States)


    Compared to many branches of chemistry, the molecular level study of catalytically active surfaces is young. Only with the invention of ultrahigh vacuum technology in the past half century has it been possible to carry out experiments that yield useful molecular information about the reactive occurrences at a surface. The reason is two-fold: low pressure is necessary to keep a surface clean for an amount of time long enough to perform an experiment, and most atomic scale techniques that are surface speci c (x-ray photoelectron spectroscopy, electron energy loss spectroscopy, Auger electron spectroscopy, etc.) cannot be used at ambient pressures, because electrons, which act as chemical probes in these techniques, are easily scattered by molecules. Sum-frequency generation (SFG) vibrational spectroscopy is one technique that can provide molecular level information from the surface without the necessity for high vacuum. Since the advent of SFG as a surface spectroscopic tool it has proved its worth in the studies of surface catalyzed reactions in the gas phase, with numerous reactions in the gas phase having been investigated on a multitude of surfaces. However, in situ SFG characterization of catalysis at the solid-liquid interface has yet to be thoroughly pursued despite the broad interest in the use of heterogeneous catalysts in the liquid phase as replacements for homogeneous counterparts. This work describes an attempt to move in that direction, applying SFG to study the solid-liquid interface under conditions of catalytic alcohol oxidation on platinum.

  6. Synthesis, conductivity, and vibrational spectroscopy of tetraphenylphosphonium bis(trifluoromethanesulfonyl)imide (United States)

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


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

  7. Determination of the Oscillator Strengths for the Third and Fourth Vibrational Overtone Transitions in Simple Alcohols (United States)

    Wallberg, Jens; Kjaergaard, Henrik G.


    Absolute measurements of the weak transitions require sensitive spectroscopic techniques. With our recently constructed pulsed cavity ring down (CRD) spectrometer, we have recorded the third and fourth vibrational overtone of the OH stretching vibration in a series of simple alcohols: methanol (MeOH), ethanol (EtOH), 1-propanol (1-PrOH), 2-propanol (2-PrOH) and tert-butanol (tBuOH). The CRD setup (in a flow cell configuration) is combined with a conventional FTIR spectrometer to determine the partial pressure of the alcohols from the fundamental transitions of the OH-stretching vibration. The oscillator strengths of the overtone transitions are determined from the integrated absorbances of the overtone spectra and the partial pressures. Furthermore, the oscillator strengths were calculated using vibrational local mode theory with energies and dipole moments calculated at CCSD(T)/aug-cc-pVTZ level of theory. We find a good agreement between the observed and calculated oscillator strengths across the series of alcohols.

  8. Vibration-rotation alchemy in acetylene (12C2H2), ? at low vibrational excitation: from high resolution spectroscopy to fast intramolecular dynamics (United States)

    Perry, David S.; Miller, Anthony; Amyay, Badr; Fayt, André; Herman, Michel


    The link between energy-resolved spectra and time-resolved dynamics is explored quantitatively for acetylene (12C2H2), ? with up to 8600 cm-1 of vibrational energy. This comparison is based on the extensive and reliable knowledge of the vibration-rotation energy levels and on the model Hamiltonian used to fit them to high precision [B. Amyay, S. Robert, M. Herman, A. Fayt, B. Raghavendra, A. Moudens, J. Thiévin, B. Rowe, and R. Georges, J. Chem. Phys. 131, 114301 (2009)]. Simulated intensity borrowing features in high resolution absorption spectra and predicted survival probabilities in intramolecular vibrational redistribution (IVR) are first investigated for the v 4 + v 5 and v 3 bright states, for J = 2, 30 and 100. The dependence of the results on the rotational quantum number and on the choice of vibrational bright state reflects the interplay of three kinds of off-diagonal resonances: anharmonic, rotational l-type, and Coriolis. The dynamical quantities used to characterize the calculated time-dependent dynamics are the dilution factor φ d, the IVR lifetime τ IVR , and the recurrence time τ rec. For the two bright states v 3 + 2v 4 and 7v 4, the collisionless dynamics for thermally averaged rotational distributions at T = 27, 270 and 500 K were calculated from the available spectroscopic data. For the 7v 4 bright state, an apparent irreversible decay of is found. In all cases, the model Hamiltonian allows a detailed calculation of the energy flow among all of the coupled zeroth-order vibration-rotation states.

  9. Vibration characteristics of casing string under the exciting force of an electric vibrator

    Directory of Open Access Journals (Sweden)

    Yiyong Yin


    Full Text Available Vibration cementing is a new technique that can significantly improve the bond strength of cementing interface. To popularize this technique, it is necessary to solve the key problem of how to make cementing string generate downhole radial vibration in the WOC stage. For this purpose, an electric vibrator was developed. With this vibrator, electric energy is converted into mechanical energy by means of a high-temperature motor vibration unit. The motor vibration unit rotates the eccentric block through an output shaft to generate an exciting source, which produces an axial-rotating exciting force at the bottom of the casing string. Then, the vibration characteristics of vertical well casing string under the exciting force were analyzed by using the principal coordinate analysis method, and the response model of casing string to an electric vibrator was developed. Finally, the effects of casing string length, exciting force and vibration frequency on the vibration amplitude at the lowermost of the casing string were analyzed based on a certain casing program. It is indicated that the casing string length and the square of vibration frequency are inversely proportional to the vibration amplitude at the lowermost of the casing string, and the exciting force is proportional to the vibration amplitude at the lowermost of the casing string. These research results provide a theoretical support for the application of vibration cementing technology to the cementing sites with different requirements on well depth and amplitude.

  10. Adaptive and robust active vibration control methodology and tests

    CERN Document Server

    Landau, Ioan Doré; Castellanos-Silva, Abraham; Constantinescu, Aurelian


    This book approaches the design of active vibration control systems from the perspective of today’s ideas of computer control. It formulates the various design problems encountered in the active management of vibration as control problems and searches for the most appropriate tools to solve them. The experimental validation of the solutions proposed on relevant tests benches is also addressed. To promote the widespread acceptance of these techniques, the presentation eliminates unnecessary theoretical developments (which can be found elsewhere) and focuses on algorithms and their use. The solutions proposed cannot be fully understood and creatively exploited without a clear understanding of the basic concepts and methods, so these are considered in depth. The focus is on enhancing motivations, algorithm presentation and experimental evaluation. MATLAB®routines, Simulink® diagrams and bench-test data are available for download and encourage easy assimilation of the experimental and exemplary material. Thre...

  11. Performance of nonlinear mechanical, resonant-shunted piezoelectric, and electronic vibration absorbers for multi-degree-of-freedom structures (United States)

    Agnes, Gregory Stephen

    Linear vibration absorbers are a valuable tool used to suppress vibrations due to harmonic excitation in structural systems. Limited evaluation of the performance of nonlinear vibration absorbers for nonlinear structures exists in the current literature. The state of the art is extended in this work to vibration absorbers in their three major physical implementations: the mechanical vibration absorber, the inductive-resistive shunted piezoelectric vibration absorber, and the electronic vibration absorber (also denoted a positive position feedback controller). A single, consistent, physically similar model capable of examining the response of all three devices is developed. The performance of vibration absorbers attached to single-degree-of-freedom structures is next examined for performance, robustness, and stability. Perturbation techniques and numerical analysis combine to yield insight into the tuning of nonlinear vibration absorbers for both linear and nonlinear structures. The results both clarify and validate the existing literature on mechanical vibration absorbers. Several new results, including an analytical expression for the suppression region's location and bandwidth and requirements for its robust performance, are derived. Nonlinear multiple-degree-of-freedom structures are next evaluated. The theory of Non-linear Normal Modes is extended to include consideration of modal damping, excitation, and small linear coupling, allowing estimation of vibration absorber performance. The dynamics of the N+1-degree-of-freedom system reduce to those of a two-degree-of-freedom system on a four-dimensional nonlinear modal manifold, thereby simplifying the analysis. Quantitative agreement is shown to require a higher order model which is recommended for future investigation. Finally, experimental investigation on both single and multi-degree-of-freedom systems is performed since few experiments on this topic are reported in the literature. The experimental results

  12. Vibrational damping of composite materials (United States)

    Biggerstaff, Janet M.

    The purpose of this research was to develop new methods of vibrational damping in polymeric composite materials along with expanding the knowledge of currently used vibrational damping methods. A new barrier layer technique that dramatically increased damping in viscoelastic damping materials that interacted with the composite resin was created. A method for testing the shear strength of damping materials cocured in composites was developed. Directional damping materials, where the loss factor and modulus could be tailored by changing the angle, were produced and investigated. The addition of particles between composite prepreg layers to increase damping was studied. Electroviscoelastic materials that drastically changed properties such as loss factor and modulus with an applied voltage were manufactured and tested.

  13. Vibration of imperfect rotating disk

    Directory of Open Access Journals (Sweden)

    Půst L.


    Full Text Available This study is concerned with the theoretical and numerical calculations of the flexural vibrations of a bladed disk. The main focus of this study is to elaborate the basic background for diagnostic and identification methods for ascertaining the main properties of the real structure or an experimental model of turbine disks. The reduction of undesirable vibrations of blades is proposed by using damping heads, which on the experimental model of turbine disk are applied only on a limited number of blades. This partial setting of damping heads introduces imperfection in mass, stiffness and damping distribution on the periphery and leads to more complicated dynamic properties than those of a perfect disk. Calculation of FEM model and analytic—numerical solution of disk behaviour in the limited (two modes frequency range shows the splitting of resonance with an increasing speed of disk rotation. The spectrum of resonance is twice denser than that of a perfect disk.

  14. Dynamical response of vibrating ferromagnets

    CERN Document Server

    Gaganidze, E; Ziese, M


    The resonance frequency of vibrating ferromagnetic reeds in a homogeneous magnetic field can be substantially modified by intrinsic and extrinsic field-related contributions. Searching for the physical reasons of the field-induced resonance frequency change and to study the influence of the spin glass state on it, we have measured the low-temperature magnetoelastic behavior and the dynamical response of vibrating amorphous and polycrystalline ferromagnetic ribbons. We show that the magnetoelastic properties depend strongly on the direction of the applied magnetic field. The influence of the re-entrant spin glass transition on these properties is discussed. We present clear experimental evidence that for applied fields perpendicular to the main area of the samples the behavior of ferromagnetic reeds is rather independent of the material composition and magnetic state, exhibiting a large decrease of the resonance frequency. This effect can be very well explained with a model based on the dynamical response of t...

  15. Vibrational coupling in plasmonic molecules. (United States)

    Yi, Chongyue; Dongare, Pratiksha D; Su, Man-Nung; Wang, Wenxiao; Chakraborty, Debadi; Wen, Fangfang; Chang, Wei-Shun; Sader, John E; Nordlander, Peter; Halas, Naomi J; Link, Stephan


    Plasmon hybridization theory, inspired by molecular orbital theory, has been extremely successful in describing the near-field coupling in clusters of plasmonic nanoparticles, also known as plasmonic molecules. However, the vibrational modes of plasmonic molecules have been virtually unexplored. By designing precisely configured plasmonic molecules of varying complexity and probing them at the individual plasmonic molecule level, intramolecular coupling of acoustic modes, mediated by the underlying substrate, is observed. The strength of this coupling can be manipulated through the configuration of the plasmonic molecules. Surprisingly, classical continuum elastic theory fails to account for the experimental trends, which are well described by a simple coupled oscillator picture that assumes the vibrational coupling is mediated by coherent phonons with low energies. These findings provide a route to the systematic optical control of the gigahertz response of metallic nanostructures, opening the door to new optomechanical device strategies. Published under the PNAS license.

  16. A night with good vibrations

    CERN Multimedia


    Next week-end, the Geneva Science History Museum invites you to a Science Night under the banner of waves and vibrations. Scientists, artists and storytellers from more than forty institutes and local or regional associations will show that waves and vibrations form an integral part of our environment. You will be able to get in contact with the nature of waves through interactive exhibitions on sound and light and through hands-on demonstrations arranged in the Park of the Perle du Lac. On the CERN stand, you will be able to measure the speed of light with a bar of chocolate, and understand the scattering of waves with plastic ducks. Amazing, no? In addition to the stands, the Night will offer many other activities: reconstructions of experiments, a play, a concert of crystal glasses, an illuminated fountain, a house of spirits. More information Science Night, 6 and 7 July, Park of the Perle du Lac, Geneva

  17. Vibration Control in Periodic Structures

    DEFF Research Database (Denmark)

    Høgsberg, Jan Becker


    Within the framework of periodic structures, the calibration of RL shunted piezoelectric inclusions is investigated with respect to maximum damping of a particular wave form. A finite element setting is assumed, with local shunted inclusions inside the unit cell. The effect of the shunts is repre....... The presentation contains dispersion diagrams and vibration amplitude curves for the optimally calibrated RL shunt system in a 1-D periodic structure with local piezoelectric inclusions....

  18. Package security recorder of vibration (United States)

    Wang, Xiao-na; Hu, Jin-liang; Song, Shi-de


    This paper introduces a new kind of electronic product — Package Security Recorder of Vibration. It utilizes STC89C54RD+ LQFP-44 MCU as its main controller. At the same time, it also utilizes Freescale MMA845A 3-Axis 8-bit/12-bit Digital Accelerometer and Maxim DS1302 Trickle Charge Timekeeping Chip. It utilizes the MCU to read the value of the accelerometer and the value of the timekeeping chip, and records the data into the inner E2PROM of MCU. The whole device achieves measuring, reading and recording the time of the vibration and the intensity of the vibration. When we need the data, we can read them out. The data can be used in analyzing the condition of the cargo when it transported. The device can be applied to monitor the security of package. It solves the problem of responsibility affirming, when the valuable cargo are damaged while it transported. It offers powerful safeguard for the package. It's very value for application.

  19. Optical Spectroscopic Monitoring of Parachute Yarn Aging

    Energy Technology Data Exchange (ETDEWEB)

    Tallant, D.R.; Garcia, M.J.; Simpson, R.L.; Behr, V.L.; Whinery, L.D.; Peng, L.W.


    Optical spectroscopic techniques were evaluated as nondestructive monitors of the aging of parachutes in nuclear weapons. We analyzed thermally aged samples of nylon and Kevlar webbing by photoluminescence spectroscopy and reflection spectroscopy. Infrared analysis was also performed to help understand the degradation mechanisms of the polymer materials in the webbing. The photoluminescence and reflection spectra were analyzed by chemometric data treatment techniques to see if aged-induced changes in the spectra correlated to changes in measured tensile strength. A correlation was found between the shapes of the photoluminescent bands and the measured tensile strengths. Photoluminescent spectra can be used to predict the tensile strengths of nylon and Kevlar webbing with sufficient accuracy to categorize the webbing sample as above rated tensile strength, marginal or below rated tensile strength. The instrumentation required to perform the optical spectroscopic measurement can be made rugged, compact and portable. Thus, optical spectroscopic techniques offer a means for nondestructive field monitoring of parachutes in the enduring stockpile/

  20. Wear Monitoring in Turning Operations Using Vibration and Strain Measurements (United States)

    Scheffer, C.; Heyns, P. S.


    For the efficient and reliable operation of automated machining processes, the implementation of suitable tool condition monitoring (TCM) strategy is required. Various monitoring systems, utilising sophisticated signal processing techniques, have been widely researched for a number of different processes. Most monitoring systems developed up to date employ force, acoustic emission and vibration, or a combination of these and other techniques with a sensor integration strategy. With this work, the implementation of a monitoring system utilising simultaneous vibration and strain measurements on the tool tip, is investigated for the wear of synthetic diamond tools which are specifically used for the manufacturing of aluminium pistons. Contrary to many of the earlier investigations, this work was conducted in a manufacturing environment, with the associated constraints such as the impracticality of direct measurement of the wear. Data from the manufacturing process was recorded with two piezoelectric strain sensors and an accelerometer, each coupled to a DSPT Siglab analyser. A large number of features indicative of tool wear were automatically extracted from different parts of the original signals. These included features from the time and frequency domains, time-series model coefficients (as features) and features extracted from wavelet packet analysis. A correlation coefficient approach was used to automatically select the best features indicative of the progressive wear of the diamond tools. The self-organising map (SOM) was employed to identify the tool state. The SOM is a type of neural network based on unsupervised learning. A near 100% correct classification of the tool wear data was obtained by training the SOM with two independent data sets, and testing it with a third independent data set.

  1. SDM applications to machine tools and engines

    Indian Academy of Sciences (India)

    The method of structural dynamic optimization is applied here to two real-life structures, a small two-cylinder, air-cooled gasoline engine and a high speed machine tool. The aim of the first application isthe reduction of the kinematic vibration transmission path composed of a piston-connecting rod, a crankshaft and an ...

  2. Development of a THz spectroscopic imaging system

    Energy Technology Data Exchange (ETDEWEB)

    Usami, M [TOCHIGI Nikon Corporation, 770 Midori, Ohtawara, Tochigi (Japan); Iwamoto, T [TOCHIGI Nikon Corporation, 770 Midori, Ohtawara, Tochigi (Japan); Fukasawa, R [TOCHIGI Nikon Corporation, 770 Midori, Ohtawara, Tochigi (Japan); Tani, M [Kansai Advanced Research Center, Communications Research Laboratory, 588-2 Iwaoka, Nishi-ku, Kobe (Japan); Watanabe, M [Kansai Advanced Research Center, Communications Research Laboratory, 588-2 Iwaoka, Nishi-ku, Kobe (Japan); Sakai, K [Kansai Advanced Research Center, Communications Research Laboratory, 588-2 Iwaoka, Nishi-ku, Kobe (Japan)


    We have developed a real-time THz imaging system based on the two-dimensional (2D) electro-optic (EO) sampling technique. Employing the 2D EO-sampling technique, we can obtain THz images using a CCD camera at a video rate of up to 30 frames per second. A spatial resolution of 1.4 mm was achieved. This resolution was reasonably close to the theoretical limit determined by diffraction. We observed not only static objects but also moving ones. To acquire spectroscopic information, time-domain images were collected. By processing these images on a computer, we can obtain spectroscopic images. Spectroscopy for silicon wafers was demonstrated.

  3. Perspective on quantifying electron localization/delocalization, non-linear optical response and vibrational analysis of 4-(dimethylamino)benzaldehyde-2,4-dinitroaniline (United States)

    Arun Sasi, B. S.; Jebin, R. P.; Suthan, T.; James, C.


    An organic nonlinear optical material 4-(dimethylamino)benzaldehyde-2,4-dinitroaniline (DMBDNA) has been grown by slow evaporation technique. Vibrational spectral analysis has been carried out using FT Raman, FT-IR and UV-Vis spectroscopic techniques. The influence of intramolecular charge transfer within the molecule has been studied on the basis of NBO analysis. Vibrational frequencies have been calculated and scaled, which has been compared with the experimental FT-IR and FT Raman spectra. The effect of electronic localization and delocalization within the molecule is conceded on the basis of electron density partitioning paradigm.

  4. Investigation and analysis the vibration of handles of chainsaw without cutting

    Directory of Open Access Journals (Sweden)

    M Feyzi


    (VMI-192. The accelerometer mounted on an adapter inserted between the handle and accelerometer. The experiments were conducted in split plot completely randomized design. Ninety tests in two handles, three speeds of engine, three perpendicular axes and five repeats were conducted. The vibration acceleration at various conditions was measured and the root mean square of vibration acceleration was calculated based on acceleration-time spectrum. To investigate the characteristics of vibration in different speeds, the vibration spectrums in time domain were converted to spectrums in frequency domain. The frequency weighted RMS acceleration at 1/3rd octave bands from 6.3Hz to 1250Hz and the vibration total value was calculated from frequency spectrum. To analyze the obtained data, SAS software was used. Furthermore, the Duncan's multiple range tests were used to compare the RMS values. Results and Discussion: Main source of vibration of chainsaw was single cylinder engine. The acceleration spectra of employed chainsaw had peaks in frequencies in accordance with the speed of engine. These peaks in 2800 rpm, 10000 rpm and 13300 rpm speeds of engine occurred in 46.5Hz, 166.5Hz and 221.5Hz, respectively. To achieve a safe design for handle of portable tools, identifying the frequency which leads to the maximum value of vibration acceleration is very useful. To avoid the resonance phenomenon, the natural frequency of handle must be far from dominant frequency of engine. The results of ANOVA showed that the RMS acceleration in different axes and different speeds were significant at 1% level. The maximum value of vibration acceleration, at idling engine speed, occurred in the lateral axis. In addition, the mentioned variable was maximized in normal and axial axes at nominal and racing speeds, respectively. The total value of vibration was increased when the speed of engine moving away from nominal speed. This increase in rear handle is very larger than front handle. The total

  5. Transport and spectroscopic studies of liquid and polymer electrolytes (United States)

    Bopege, Dharshani Nimali

    trifluoromethanesulfonate, LiCF3SO3, abbreviated here as lithium triflate(LiTf). The molar absorption coefficients of nus(SO3), deltas(CF3), and deltas(SO3) vibrational modes of triflate anion in the LiTf-2-pentanone system were found to be 6708+/-89, 5182+/-62, and 189+/-2 kg mol-1 cm-1, respectively using Beer-Lambert law. Our results show that there is strong absorption by nu s(SO3) mode and weak absorption by deltas(CF 3) mode. Also, the absorptivity of each mode is independent of the ionic association with Li ions. This work allows for the direct quantitative comparison of calculated concentrations in different samples and different experimental conditions. In addition, this dissertation reports the temperature-dependent vibrational spectroscopic studies of pure poly(ethylene oxide) and LiTf-poly(ethylene oxide) complexes. A significant portion of this dissertation focuses on crystallographic studies of ketone-salt (LiTf:2-pentanone and NaTf:2-hexanone) and amine-acid (diethyleneamine: H3PO4, N,N'-dimethylethylenediamine:H 3PO4, and piperazine:H3PO4) systems. Here, sodium trifluoromethanesulfonate, NaCF3SO3 is abbreviated as NaTf. As model compounds, these systems provide valuable information about ion-ion interactions, which are helpful for understanding complex polymer systems. During this study, five crystal structures were solved using single X-ray diffractometry, and their vibrational modes were studied in the mid-infrared region. In the secondary amine/phosphoric acid systems, the nature of hydrogen-bonding network was examined.

  6. Synthesis, spectroscopic and structural studies of new azo dyes metal chelates derivated from 1-phenil-azo-2-naphthol (United States)

    Ferreira, Gilson Rodrigues; de Oliveira, Luiz Fernando C.


    In this study, experimental techniques such as Raman and infrared vibrational analysis and X-ray crystal diffraction were used to characterize three new azo chelate dyes derived from 1-phenyl-azo-2-naphthol (Sudan I) and its analogue 1-(xylylphenylazo)-2-naphthol (Sudan II) with metal ions. The Raman and infrared spectroscopic analysis have also provided useful information concerning the coordination and formation of the molecular complexes through their main bands. In the vibrational spectra, the fingerprint bands, such as the ones at 1369/1368/1359 cm-1 assigned to [ν(CC) + δ(CH)], ν(Cdbnd N)], 1351/1352/1338 cm-1 assigned to [δ(CH)] and 816/824/813 cm-1 assigned to [ω(CH)] respectively for the SD1Cu, SD1Co and SD2Ni, can be used to characterize such compounds.

  7. Actively controlled vibration welding system and method (United States)

    Cai, Wayne W.; Kang, Bongsu; Tan, Chin-An


    A vibration welding system includes a controller, welding horn, an active material element, and anvil assembly. The assembly may include an anvil body connected to a back plate and support member. The element, e.g., a piezoelectric stack or shape memory alloy, is positioned with respect to the assembly. The horn vibrates in a desirable first direction to form a weld on a work piece. The element controls any vibrations in a second direction by applying calibrated response to the anvil body in the second direction. A method for controlling undesirable vibrations in the system includes positioning the element with respect to the anvil assembly, connecting the anvil body to the support member through the back plate, vibrating the horn in a desirable first direction, and transmitting an input signal to the element to control vibration in an undesirable second direction.

  8. Velocity Curve Analysis of the Spectroscopic Binary Stars PV Pup ...

    Indian Academy of Sciences (India)


    lined spectroscopic binary systems PV Pup, HD 141929, EE Cet and V921 Her, we find both the orbital and the combined spectroscopic elements of these systems. Our numerical results are in good agreement with those obtained ...

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

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


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

  10. A spectroscopic method for identifying terrestrial biocarbonates and application to Mars


    Blanco, A.; Orofino, V.; D'Elia, M; Fonti, S.; Mastandrea, A.; Guido, A.; Russo, F.


    Abstract Highlights ? We present a spectroscopic method to discriminate biotic from abiotic carbonates. ? Infrared spectral modifications induced by thermal processing are investigated. ? We analyse carbonate samples with no evidences of biomineralization. ? Our method is a powerful tool for the search of life on Mars. Abstract Searching for traces of extinct and/or extant life on Mars is one of the major objectives for remote-sensing and in-situ exploratio...

  11. Conformations and spectroscopic properties of laccaic acid A in the gas phase and in implicit water (United States)

    Dokmaisrijan, Supaporn; Payaka, Apirak; Tantishaiyakul, Vimon; Chairat, Montra; Nimmanpipug, Piyarat; Lee, Vannajan Sanghiran


    Conformations and spectroscopic properties of laccaic acid A (lacA) were studied by means of the experimental and theoretical approaches. The minimum energy conformers of lacA in the gas phase and in implicit water obtained from the B3LYP/6-311G(d,p) calculations displayed the same orientation of the COOH and OH groups on the anthraquinone-based component. The intramolecular hydrogen bonds (H-bonds) formed between the COOH, Cdbnd O and OH groups are very strong. In contrast, the orientations of the Ph(OH)CH2CH2NHCOCH3 substituent moiety on the anthraquinone-based component in the gas phase and in implicit water are completely different. The substituent prefers to bind with the anthraquinone-based component in the gas phase while it moves away from the anthraquinone-based component in implicit water. The calculated IR spectra of the two lowest-lying energy conformers of lacA in the gas phase fit to the experimental FTIR spectrum. The full assignments of the vibrational modes with the correlated vibrational wavenumbers of those conformers were proposed here, for the first time. The intramolecular H-bond formations in lacA can cause the shift of the vibrational wavenumber for the COOH, Cdbnd O, OH and NH groups as compared to the normal vibrations of these groups. The NMR spectra showed that the stabilities of the two lowest-lying energy conformers of lacA in the gas phase are comparable and this is consistent with their computational energies. The UV-Vis spectra of the lowest-lying energy conformers of lacA in implicit water were compared with the experimental UV-Vis spectrum. The calculations suggested that the electronic transition in the visible region involves with the singlet π → π* excitation which the electron density transfers to a COOH group on the anthraquinone ring.

  12. Simulation of Vibrations in Real Time Plane Milling with Spindle Speed Correction

    Directory of Open Access Journals (Sweden)

    I. I. Ivanov


    Full Text Available In milling the hard-to-machine materials vibrations (chatter often arise from the high cutting forces if a technological system is insufficiently rigid.The main way to suppress these vibrations is to increase a stiffness of the mounting system of the tool and the work-piece to be machined. However, sometimes this method doesn’t lead to desirable result because of high values of intrinsic pliability of the tool and the work-piece. Currently, there are more complicated methods to ensure milling process quality. Among them there are three main groups:mathematical simulation of milling process dynamics and computation of processing parameters which provide high quality of machined surface, low level of vibrations and static deflections of a tool and a work-piece;introduction of the active vibration suppression devices into machine tool design; such devices include a vibration sensor, a feedback circuit, and an actuator which induces kinematic or force action on the oscillatory system;control of processing parameters, mainly of rotation frequency for minimizing the amplitudes of vibrations.The paper studies one of the 3rd group methods. There is a suggestion to process a signal of vibrational accelerations in real time and detect a chatter onset. If the chatter has been detected its frequency is to be identified, and the new value of rotation speed is set:where Ω – rotation frequency, rot/s; p – the tool eigenfrequency value identified during processing, Hz; z – mill tooth number; i – positive integer number; ε<1 – small positive parameter. In the current research it is assumed that ε = 0,2.The formula has been chosen because at the rotation frequency axis where tooth pass frequency is slightly less than the eigenfrequency divided by the integer value there are stable zones of dynamics in the milling process.The study shows a developed model of the plane milling dynamics. It includes a dynamic model of the tool, a model of cutting

  13. High force vibration testing with wide frequency range (United States)

    Romero, Edward F.; Jepsen, Richard A.; Gregory, Danny Lynn


    A shaker assembly for vibration testing includes first and second shakers, where the first shaker includes a piezo-electric material for generating vibration. A support structure permits a test object to be supported for vibration of the test object by both shakers. An input permits an external vibration controller to control vibration of the shakers.

  14. Experimental Research on Vibration Fatigue of CFRP and Its Influence Factors Based on Vibration Testing


    Fan, Zhengwei; Jiang, Yu; Zhang, Shufeng; Chen, Xun


    A new research method based on vibration testing for the vibration fatigue of FRP was proposed in this paper. Through the testing on a closed-loop controlled vibration fatigue test system, the vibration fatigue phenomenon of typical carbon-fiber-reinforced plastic (CFRP) cantilevered laminate specimens was carefully studied. Moreover, a method based on the frequency response function was proposed to monitor the fatigue damage accumulation of specimens. On the basis of that, the influence fact...

  15. Vibrational dynamics of crystalline L-alanine

    Energy Technology Data Exchange (ETDEWEB)

    Bordallo, H.N.; Eckert, J. [Los Alamos National Lab., NM (United States); Barthes, M. [Univ. Montpellier II (France)


    The authors report a new, complete vibrational analysis of L-alanine and L-alanine-d{sub 4} which utilizes IINS intensities in addition to frequency information. The use of both isotopomers resulted in a self-consistent force field for and assignment of the molecular vibrations in L-alanine. Some details of the calculation as well as a comparison of calculated and observed IINS spectra are presented. The study clarifies a number of important issues on the vibrational dynamics of this molecule and presents a self-consistent force field for the molecular vibrations in crystalline L-alanine.

  16. Analysis of potential helicopter vibration reduction concepts (United States)

    Landgrebe, A. J.; Davis, M. W.


    Results of analytical investigations to develop, understand, and evaluate potential helicopter vibration reduction concepts are presented in the following areas: identification of the fundamental sources of vibratory loads, blade design for low vibration, application of design optimization techniques, active higher harmonic control, blade appended aeromechanical devices, and the prediction of vibratory airloads. Primary sources of vibration are identified for a selected four-bladed articulated rotor operating in high speed level flight. The application of analytical design procedures and optimization techniques are shown to have the potential for establishing reduced vibration blade designs through variations in blade mass and stiffness distributions, and chordwise center-of-gravity location.

  17. Spectroscopic, thermal and biological studies of coordination ...

    Indian Academy of Sciences (India)


    (Cl)(H2O)3]⋅xH2O (M = Cr(III) and Y(III), x = 5 and 6, respectively) were obtained and characterized by physicochemical and spectroscopic methods. The IR spectra of the complexes suggest that the sulfasalazine behaves as a monoanionic bidentate ligand. The thermal decomposition of the complexes as well as ...

  18. Planar chromatography coupled with spectroscopic techniques.

    NARCIS (Netherlands)

    Somsen, G.W.; Wilson, I.D.; Morden, W.


    Recent progress in the combination of planar, or thin-layer chromatography (TLC) with a variety of modern spectroscopic techniques is reviewed. The utility of TLC for separation followed by mass spectrometry, with a variety of ionisation techniques, is illustrated with reference to a wide range of

  19. Structural, thermal and spectroscopic properties of supramolecular ...

    Indian Academy of Sciences (India)

    (H2O)4 have been reported.18 No general synthetic methodology for metal isonicotinate tetrahydrates has been reported so far. Detailed magnetic and spectroscopic properties of the compounds have not also been studied. Herein we report their high yield syntheses ... purpose of quantitative metal analysis by the gra-.

  20. An interesting spectroscopic method for chromofluorogenic ...

    Indian Academy of Sciences (India)

    537–543. c Indian Academy of Sciences. DOI 10.1007/s12039-016-1051-y. An interesting spectroscopic method for chromofluorogenic detection of cyanide ion in aqueous solution: Disruption of intramolecular charge transfer (ICT). ABDOLHAMID ALIZADEHa,b∗. , SOHRAB GHOUZIVANDa, MOHAMMAD M KHODAEIa,∗.

  1. Ultraviolet spectroscopic evaluation of bioactive saponin fraction ...

    African Journals Online (AJOL)

    Ultraviolet spectroscopic evaluation of bioactive saponin fraction from the aqueous extract of Vernonia amygdalina [Esteraeceae] leaf. Paul Chukwuemeka ADIUKWU 1*, Martina BONSU 1, Inemesit OKON-BEN 1,. Paul PEPRAH 1, Paapa MENSAH-KANE 1, Jonathan JATO 1 and Grace NAMBATYA 2. 1School of Pharmacy ...

  2. Synthesis, magnetic measurement and spectroscopic studies on ...

    African Journals Online (AJOL)

    Synthesis, magnetic measurement and spectroscopic studies on cobalt (II) complexes in thiosemicarbazones derived from P-anisaldehyde, P-tolualdehyde, P-vanillin and 9-fluorenone. ... The coordination takes place through thiolato sulphur and azonmethine /imine nitrogen atoms. The tetrahedral flattened structures have ...

  3. Synthesis, spectroscopic characterization and catalytic oxidation ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 123; Issue 3. Synthesis, spectroscopic characterization and catalytic oxidation properties of ONO/ONS donor Schiff base ruthenium(III) complexes containing PPh3/AsPh3. Priyarega M Muthu Tamizh R Karvembu R Prabhakaran K Natarajan. Volume 123 Issue 3 May ...

  4. Pulsating variable stars and large spectroscopic surveys (United States)

    De Cat, Peter


    In the past decade, the research of pulsating variable stars has taken a giant leap forward thanks to the photometric measurements provided by space missions like Most, CoRoT, Kepler/K2, and Brite. These missions have provided quasi uninterrupted photometric time-series with an ultra-high quality and a total length that is not achievable from Earth. However, many of the success stories could not have been told without ground-based spectroscopic follow-up observations. Indeed, spectroscopy has some important assets as it can provide (more) accurate information about stellar parameters (like the effective temperature, surface gravity, metallicity, and abundances that are mandatory parameters for an in-depth asteroseismic study), the radial velocity (that is important for the detection of binaries and for the confirmation of cluster membership, if applicable), and the projected rotational velocity (that allows the study of the effects of rotation on pulsations). Fortunately, several large spectroscopic surveys are (becoming) available that can be used for these purposes. For some of these surveys, sub-projects have been initiated with the specific goal to complement space-based photometry. In this review, several spectroscopic surveys are introduced and compared with each other. We show that a large amount of spectroscopic data is (becoming) available for a large variety of objects.

  5. Synthesis, molecular structure, spectroscopic investigations and ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 8. Synthesis, molecular structure ... The molecular geometry and spectroscopic data of the title compound have been calculated by using the density functional method (B3LYP) invoking 6-311G(d,p) basis set. UV-Vis spectra of the two forms were recorded.

  6. Wireless spectroscopic compact photonic explorer for diagnostic optical imaging. (United States)

    Wang, Leming; Zhang, G; Luo, J C; Zeng, F; Wang, Q Z; Alfano, S A; Katz, A; Zevallos, M; Alfano, R R


    A remote, small-size spectroscopic-based device called Compact Photonics Explorer (CPE) was designed, assembled, and tested for medical and non-medical spectroscopic and imaging applications. Spatial images acquired using the spectroscopic CPE are presented. Operational principles are demonstrated for various biomedical and non-medical applications.

  7. Vibration fatigue using modal decomposition (United States)

    Mršnik, Matjaž; Slavič, Janko; Boltežar, Miha


    Vibration-fatigue analysis deals with the material fatigue of flexible structures operating close to natural frequencies. Based on the uniaxial stress response, calculated in the frequency domain, the high-cycle fatigue model using the S-N curve material data and the Palmgren-Miner hypothesis of damage accumulation is applied. The multiaxial criterion is used to obtain the equivalent uniaxial stress response followed by the spectral moment approach to the cycle-amplitude probability density estimation. The vibration-fatigue analysis relates the fatigue analysis in the frequency domain to the structural dynamics. However, once the stress response within a node is obtained, the physical model of the structure dictating that response is discarded and does not propagate through the fatigue-analysis procedure. The structural model can be used to evaluate how specific dynamic properties (e.g., damping, modal shapes) affect the damage intensity. A new approach based on modal decomposition is presented in this research that directly links the fatigue-damage intensity with the dynamic properties of the system. It thus offers a valuable insight into how different modes of vibration contribute to the total damage to the material. A numerical study was performed showing good agreement between results obtained using the newly presented approach with those obtained using the classical method, especially with regards to the distribution of damage intensity and critical point location. The presented approach also offers orders of magnitude faster calculation in comparison with the conventional procedure. Furthermore, it can be applied in a straightforward way to strain experimental modal analysis results, taking advantage of experimentally measured strains.

  8. Active Suppression of Drilling System Vibrations For Deep Drilling

    Energy Technology Data Exchange (ETDEWEB)

    Raymond, David W.; Blankenship, Douglas A.; Buerger, Stephen; Mesh, Mikhail; Radigan, William Thomas; Su, Jiann-Cherng


    The dynamic stability of deep drillstrings is challenged by an inability to impart controllability with ever-changing conditions introduced by geology, depth, structural dynamic properties and operating conditions. A multi-organizational LDRD project team at Sandia National Laboratories successfully demonstrated advanced technologies for mitigating drillstring vibrations to improve the reliability of drilling systems used for construction of deep, high-value wells. Using computational modeling and dynamic substructuring techniques, the benefit of controllable actuators at discrete locations in the drillstring is determined. Prototype downhole tools were developed and evaluated in laboratory test fixtures simulating the structural dynamic response of a deep drillstring. A laboratory-based drilling applicability demonstration was conducted to demonstrate the benefit available from deployment of an autonomous, downhole tool with self-actuation capabilities in response to the dynamic response of the host drillstring. A concept is presented for a prototype drilling tool based upon the technical advances. The technology described herein is the subject of U.S. Patent Application No. 62219481, entitled "DRILLING SYSTEM VIBRATION SUPPRESSION SYSTEMS AND METHODS", filed September 16, 2015.

  9. Nonlinear vibration absorption for a flexible arm via a virtual vibration absorber (United States)

    Bian, Yushu; Gao, Zhihui


    A semi-active vibration absorption method is put forward to attenuate nonlinear vibration of a flexible arm based on the internal resonance. To maintain the 2:1 internal resonance condition and the desirable damping characteristic, a virtual vibration absorber is suggested. It is mathematically equivalent to a vibration absorber but its frequency and damping coefficients can be readily adjusted by simple control algorithms, thereby replacing those hard-to-implement mechanical designs. Through theoretical analyses and numerical simulations, it is proven that the internal resonance can be successfully established for the flexible arm, and the vibrational energy of flexible arm can be transferred to and dissipated by the virtual vibration absorber. Finally, experimental results are presented to validate the theoretical predictions. Since the proposed method absorbs rather than suppresses vibrational energy of the primary system, it is more convenient to reduce strong vibration than conventional active vibration suppression methods based on smart material actuators with limited energy output. Furthermore, since it aims to establish an internal vibrational energy transfer channel from the primary system to the vibration absorber rather than directly respond to external excitations, it is especially applicable for attenuating nonlinear vibration excited by unpredictable excitations.

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

    Indian Academy of Sciences (India)

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

  11. Capturing inhomogeneous broadening of the -CN stretch vibration in a Langmuir monolayer with high-resolution spectra and ultrafast vibrational dynamics in sum-frequency generation vibrational spectroscopy (SFG-VS)

    Energy Technology Data Exchange (ETDEWEB)

    Velarde Ruiz Esparza, Luis A.; Wang, Hongfei


    Even though in principle the frequency-domain and time-domain spectroscopic measurement should generate identical information for a given molecular system, inhomogeneous character of surface vibrations in the sum-frequency generation vibrational spectroscopy (SFG-VS) studies has only been studied with the time-domain SFGVS by mapping the decay of the vibrational polarization using ultrafast lasers, due to the lack of SFG vibrational spectra with high enough spectral resolution and accurate enough line shape. Here with recently developed high-resolution broadband SFG-VS (HR-BB-SFG-VS) we show that the inhomogeneous line shape can be obtained in the frequency-domain, for the anchoring CN stretch of the 4-n-octyl-4'-cyanobiphenyl (8CB) Langmuir monolayer at the air-water interface, and that an excellent agreement with the time-domain SFG free-induction-decay (FID) results can be established. We found that the 8CB CN stretch spectrum consists of a single peak centered at 2234.00 + * 0.01 cm-1 with a total line width of 10.9 + - 0.3 cm-1 at half maximum. The Lorentzian contribution accounts only for 4:7 + -0:4 cm-1 to this width and the Gaussian (inhomogeneous) broadening for as much as 8:1+*0:2 cm-1. Polarization analysis of the -CN spectra showed that the -CN group is tilted 57 + - 2 degrees from the surface normal. The large heterogeneity in the -CN spectrum is tentatively attributed to the -CN group interactions with the interfacial water molecules penetrated/accomodated into the 8CB monolayer, a unique phenomenon for the nCB Langmuir monolayers reported previously.

  12. Introduction to vibrations and waves

    CERN Document Server

    Pain, H John


    Based on the successful multi-edition book "The Physics ofVibrations and Waves" by John Pain, the authors carry overthe simplicity and logic of the approach taken in the originalfirst edition with its focus on the patterns underlying andconnecting so many aspects of physical behavior, whilst bringingthe subject up-to-date so it is relevant to teaching in the21st century.The transmission of energy by wave propagation is a key conceptthat has applications in almost every branch of physics withtransmitting mediums essentially acting as a continuum of coupledoscillators. The characterization of t

  13. Vibration diagnostics instrumentation for ILC

    Energy Technology Data Exchange (ETDEWEB)

    Bertolini, A.


    The future e{sup -}e{sup +} 500 GeV International Linear Collider will rely on unprecedented nanometer scale particle beam size at the interaction point, in order to achieve the design luminosity. Tight tolerances on static and dynamic alignment of the accelerator cavities and optical components are demanded to transport and focus the high energy electron and positron beams with reasonable position jitter and low emittance. A brief review of techniques and devices evaluated and developed so far for the vibration diagnostics of the machine is presented in this paper. (orig.)

  14. Monothiodibenzoylmethane: Structural and vibrational assignments

    DEFF Research Database (Denmark)

    Hansen, Bjarke Knud Vilster; Gorski, Alexander; Posokhov, Yevgen


    The vibrational structure of the title compound (1,3-diphenyl-3-thioxopropane-1-one, TDBM) was studied by a variety of experimental and theoretical methods. The stable ground state configuration of TDBM was investigated by IR absorption measurements in different media, by LD polarization spectros...... to an “open”, non-chelated enethiol form (t-TCC), thereby supporting the previous conclusions by Posokhov et al. No obvious indications of the contribution of other forms to the observed spectra could be found....

  15. a Hamiltonian to Obtain a Global Frequency Analysis of all the Vibrational Bands of Ethane (United States)

    Moazzen-Ahmadi, Nasser; Norooz Oliaee, Jalal


    The interest in laboratory spectroscopy of ethane stems from the desire to understand the methane cycle in the atmospheres of planets and their moons and from the importance of ethane as a trace species in the terrestrial atmosphere. Solar decomposition of methane in the upper part of these atmospheres followed by a series of reactions leads to a variety of hydrocarbon compounds among which ethane is often the second most abundant species. Because of its high abundance, ethane spectra have been measured by Voyager and Cassini in the regions around 30, 12, 7, and 3 μm. Therefore, a complete knowledge of line parameters of ethane is crucial for spectroscopic remote sensing of planetary atmospheres. Experimental characterization of torsion-vibration states of ethane lying below 1400 cm-1 have been made previously, but extension of the Hamiltonian model for treatment of the strongly perturbed νb{8} fundamental and the complex band system of ethane in the 3 micron region requires careful examination of the operators for many new torsionally mediated vibration-rotation interactions. Following the procedures outlined by Hougen, we have re-examined the transformation properties of the total angular momentum, the translational and vibrational coordinates and momenta of ethane, and for vibration-torsion-rotation interaction terms constructed by taking products of these basic operators. It is found that for certain choices of phase, the doubly degenerate vibrational coordinates with and symmetry can be made to transform under the group elements in such a way as to yield real matrix elements for the torsion-vibration-rotation couplings whereas other choices of phase may require complex algebra. In this talk, I will discuss the construction of a very general torsion-vibration-rotation Hamiltonian for ethane, as well as the prospect for using such a Hamiltonian to obtain a global frequency analysis (based in large part on an extension of earlier programs and ethane fits^a from

  16. Exciton-vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates (United States)

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


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

  17. Spectroscopic notes of Methyl Red (MR) dye (United States)

    El-Mansy, M. A. M.; Yahia, I. S.


    In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of MR were reported. The FT-IR spectrum of MR is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that MR is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (7.2 Debye) and lower HOMO-LUMO energy gap of 3.5 eV.

  18. PAT tools for fermentation processes

    DEFF Research Database (Denmark)

    Gernaey, Krist

    The publication of the Process Analytical Technology (PAT) guidance has been one of the most important milestones for pharmaceutical production during the past ten years. The ideas outlined in the PAT guidance are also applied in other industries, for example the fermentation industry. Process...... knowledge is central in PAT projects. This presentation therefore gives a brief overview of a number of PAT tools for collecting process knowledge on fermentation processes: - On-line sensors, where for example spectroscopic measurements are increasingly applied - Mechanistic models, which can be used...

  19. Determination of vibration frequency depending on abrasive mass flow rate during abrasive water jet cutting

    Czech Academy of Sciences Publication Activity Database

    Hreha, P.; Radvanská, A.; Hloch, Sergej; Peržel, V.; Krolczyk, G.; Monková, K.


    Roč. 77, 1-4 (2014), s. 763-774 ISSN 0268-3768 Institutional support: RVO:68145535 Keywords : Abrasive water jet * Abrasive mass flow rate * Vibration Subject RIV: JQ - Machines ; Tools Impact factor: 1.458, year: 2014

  20. Performance and Vibration Analyses of Lift-Offset Helicopters

    Directory of Open Access Journals (Sweden)

    Jeong-In Go


    Full Text Available A validation study on the performance and vibration analyses of the XH-59A compound helicopter is conducted to establish techniques for the comprehensive analysis of lift-offset compound helicopters. This study considers the XH-59A lift-offset compound helicopter using a rigid coaxial rotor system as a verification model. CAMRAD II (Comprehensive Analytical Method of Rotorcraft Aerodynamics and Dynamics II, a comprehensive analysis code, is used as a tool for the performance, vibration, and loads analyses. A general free wake model, which is a more sophisticated wake model than other wake models, is used to obtain good results for the comprehensive analysis. Performance analyses of the XH-59A helicopter with and without auxiliary propulsion are conducted in various flight conditions. In addition, vibration analyses of the XH-59A compound helicopter configuration are conducted in the forward flight condition. The present comprehensive analysis results are in good agreement with the flight test and previous analyses. Therefore, techniques for the comprehensive analysis of lift-offset compound helicopters are appropriately established. Furthermore, the rotor lifts are calculated for the XH-59A lift-offset compound helicopter in the forward flight condition to investigate the airloads characteristics of the ABC™ (Advancing Blade Concept rotor.