Sample records for vibrational spectroscopic characterisation

  1. 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.

  2. 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.

  3. 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.

  4. 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 ...

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. Synthesis and Spectroscopic Characterisation of N-Alkyl Quaternary Ammonium Salts Typical Precursors of Cyanines

    Directory of Open Access Journals (Sweden)

    P. Almeida


    Full Text Available The synthesis and spectroscopic characterisation of some representative N-alkylsubstituted quaternary ammonium salts derived from benzothiazole, benzoxazole, benzoselenazole, indole and quinoline are described. These heterocyclic salts, bearing an activated methyl group in the 2-position in relation to the nitrogen atom and N-methyl, -pentyl, -hexyl and -decyl chains, are typical precursors of cyanine dyes.

  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. 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

  12. 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...

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Pectin functionalised by fatty acids: Diffuse reflectance infrared Fourier transform (DRIFT) spectroscopic characterisation (United States)

    Kamnev, Alexander A.; Calce, Enrica; Tarantilis, Petros A.; Tugarova, Anna V.; De Luca, Stefania


    Chemically modified pectin derivatives obtained by partial esterification of its hydroxyl moieties with fatty acids (FA; oleic, linoleic and palmitic acids), as well as the initial apple peel pectin were comparatively characterised using diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy. Characteristic changes observed in DRIFT spectra in going from pectin to its FA esters are related to the corresponding chemical modifications. Comparing the DRIFT spectra with some reported data on FTIR spectra of the same materials measured in KBr or NaCl matrices has revealed noticeable shifts of several polar functional groups both in pectin and in its FA-esterified products induced by the halide salts. The results obtained have implications for careful structural analyses of biopolymers with hydrophilic functional groups by means of different FTIR spectroscopic methodologies.

  18. 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.

  19. 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.

  20. 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.

  1. Characterisation of the human-seat coupling in response to vibration. (United States)

    Kim, Eunyeong; Fard, Mohammad; Kato, Kazuhito


    Characterising the coupling between the occupant and vehicle seat is necessary to understand the transmission of vehicle seat vibration to the human body. In this study, the vibration characteristics of the human body coupled with a vehicle seat were identified in frequencies up to 100 Hz. Transmissibilities of three volunteers seated on two different vehicle seats were measured under multi-axial random vibration excitation. The results revealed that the human-seat system vibration was dominated by the human body and foam below 10 Hz. Major coupling between the human body and the vehicle seat-structure was observed in the frequency range of 10-60 Hz. There was local coupling of the system dominated by local resonances of seat frame and seat surface above 60 Hz. Moreover, the transmissibility measured on the seat surface between the human and seat foam is suggested to be a good method of capturing human-seat system resonances rather than that measured on the human body in high frequencies above 10 Hz.Practitioner Summary: The coupling characteristics of the combined human body and vehicle seat system has not yet been fully understood in frequencies of 0.5-100 Hz. This study shows the human-seat system has distinctive dynamic coupling characteristics in three different frequency regions: below 10 Hz, 10-60 Hz, and above 60 Hz.

  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. Experimental and simulation characterisation of flexural vibration modes in unimorph ultrasound transducers. (United States)

    Eriksson, T J R; Ramadas, S N; Dixon, S M


    A unimorph flexural transducer design is proposed and tested with regard to mode shapes and frequencies. The transducers consist of a passive metal cap structure, and a thin piezoelectric disc, rigidly bonded to the inside. Extensive finite element (FE) modelling, and experimental 2D, time-resolved displacement measurements were done to characterise the transducers flexural properties, and to compare them to the analytical solutions of thin vibrating plates. Emphasis was put on characterising the passive layer of the unimorph structure, before bonding the piezoelectric element, to understand how the active element affects the behaviour of the flexing plate. A high power Nd:YAG laser was used to actuate the metal plate (non-contact), and the frequency content of the resulting displacement signal was analysed to identify the flexural modes. The non-axisymmetric modes, which are conventionally disregarded because of their unfavourable acoustic properties, were also taken into account. There was excellent agreement between the experimental results and the FE simulation data. There was good agreement with the analytical edge clamped plate model, but with some notable deviations, which have not previously been identified or commented upon. Specifically, the second axisymmetric mode is split into three separate modes, which is not explained by the traditional theory of vibrating plates. Crown Copyright © 2015. Published by Elsevier B.V. All rights reserved.

  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. New Facility For Micro-Vibration Measurements ESA Reaction Wheel Characterisation Facility (United States)

    Decobert, Francois; Wagner, Mark; Airey, Stephen


    A micro-vibration measurement table has been developed by ESA and SEREME for the measurement of micro forces at high frequencies. The motivation for the Research and Development of this new equipment was the characterisation of reaction wheel dynamic behavior which may influence the pointing stability of observation satellites. There was the need to have an improved test equipment being able to quantify very low level forces and moments in 6 degrees of freedom. The measured data can be used as input to numerical analysis and simulation to derive a prediction of the dynamic disturbances induced by the operation of a reaction wheel. The new facility combines higher frequency capability i.e. first bare table resonance modes higher than 1250 Hz with high measurement sensitivity and low force threshold (20mN respectively 2mNm).

  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. Characterisation (United States)


    Characterisation. In Nanotechnology Aerospace Applications – 2006 (pp. 4-1 – 4-8). Educational Notes RTO-EN-AVT-129bis, Paper 4. Neuilly-sur-Seine, France: RTO...the Commercialisation Processes Concept IDEA Proof-of- Principle Trial Samples Engineering Verification Samples Design Verification Samples...SEIC Systems Engineering for commercialisation Design Houses, Engineering & R&D USERS & Integrators SE S U R Integrators Fabs & Wafer Processing Die

  9. 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

  10. Electrochemical and spectroscopic characterisation of amphetamine-like drugs: Application to the screening of 3,4-methylenedioxymethamphetamine (MDMA) and its synthetic precursors

    Energy Technology Data Exchange (ETDEWEB)

    Milhazes, Nuno [CEQOFFUP, Faculdade de Farmacia, Universidade do Porto (Portugal); Departamento de Quimica Organica, Faculdade de Farmacia, Universidade do Porto (Portugal); Instituto Superior de Ciencias da Saude-Norte, Gandra, Paredes (Portugal); Martins, Pedro [Departamento de Quimica Organica, Facultade de Farmacia, Universidad de Santiago de Compostela (Spain); Uriarte, Eugenio [Departamento de Quimica Organica, Facultade de Farmacia, Universidad de Santiago de Compostela (Spain); Garrido, Jorge [Unidade I and D ' Quimica-Fisica Molecular' (Portugal); Departamento de Engenharia Quimica, ISEP, Instituto Politecnico do Porto (Portugal); Calheiros, Rita [Unidade I and D ' Quimica-Fisica Molecular' (Portugal); Marques, M. Paula M. [Unidade I and D ' Quimica-Fisica Molecular' (Portugal); Departamento de Bioquimica, Faculdade de Ciencias e Tecnologia, Universidade de Coimbra (Portugal); Borges, Fernanda [Departamento de Quimica Organica, Faculdade de Farmacia, Universidade do Porto (Portugal) and Unidade I and D ' Quimica-Fisica Molecular' (Portugal)]. E-mail:


    A complete physicochemical characterisation of MDMA and its synthetic precursors MDA, 3,4-methylenedioxybenzaldehyde (piperonal) and 3,4-methylenedioxy-{beta}-methyl-{beta}-nitrostyrene was carried out through voltammetric assays and Raman spectroscopy combined with theoretical (DFT) calculations. The former provided important analytical redox data, concluding that the oxidative mechanism of the N-demethylation of MDMA involves the removal of an electron from the amino-nitrogen atom, leading to the formation of a primary amine and an aldehyde. The vibrational spectroscopic experiments enable to afford a rapid and reliable detection of this type of compounds, since they yield characteristic spectral patterns that lead to an unequivocal identification. Moreover, the rational synthesis of the drug of abuse 3,4-methylenedioxymethamphetamine (MDMA or 'ecstasy') from one of its most relevant precursors 3,4-methylene-dioxyamphetamine (MDA), is reported. In addition, several approaches for the N-methylation of MDA, a limiting synthetic step, were attempted and the overall yields compared.

  11. Synthesis, characterisation and spectroscopic analysis of fluorescent dyes for applications-based chemistry


    Higginbotham, Heather Fay


    This research project investigates the synthesis and spectroscopic analysis of organic and inorganic fluorescent and luminescent materials for future use in applications-based chemistry. This work specifically focuses upon fluorescent dyes with tunable emission properties designed for the investigation of applications less commonly explored in literature. The use of advanced spectroscopic and single particle fluorescence techniques is also an underlying theme of each chapter, used to elucidat...

  12. Spectroscopic Characterisation of Galaxy Clusters in RCS-1: spectroscopic confirmation, redshift accuracy, and dynamical mass-richness relation (United States)

    Gilbank, David G.; Felipe Barrientos, L.; Ellingson, Erica; Blindert, Kris; Yee, H. K. C.; Anguita, T.; Gladders, M. D.; Hall, P. B.; Hertling, G.; Infante, L.; Yan, R.; Carrasco, M.; Garcia-Vergara, Cristina; Dawson, K. S.; Lidman, C.; Morokuma, T.


    We present follow-up spectroscopic observations of galaxy clusters from the first Red-sequence Cluster Survey (RCS-1). This work focuses on two samples, a lower redshift sample of ˜30 clusters ranging in redshift from z˜0.2-0.6 observed with multi-object spectroscopy (MOS) on 4-6.5-m class telescopes and a z˜1 sample of ˜10 clusters 8-m class telescope observations. We examine the detection efficiency and redshift accuracy of the now widely-used red-sequence technique for selecting clusters via overdensities of red-sequence galaxies. Using both these data and extended samples including previously-published RCS-1 spectroscopy and spectroscopic redshifts from SDSS, we find that the red-sequence redshift using simple two-filter cluster photometric redshifts is accurate to σz ≈ 0.035(1 + z) in RCS-1. This accuracy can potentially be improved with better survey photometric calibration. For the lower redshift sample, ˜5% of clusters show some (minor) contamination from secondary systems with the same red-sequence intruding into the measurement aperture of the original cluster. At z˜1 the rate rises to ˜20%. ˜10% of projections are expected to be serious, where the two components contribute significant numbers of their red-sequence galaxies to another cluster. Finally, we present a preliminary study of the mass-richness calibration using velocity dispersions to probe the dynamical masses of the clusters. We find a relation broadly consistent with that seen in the local universe from the WINGS sample at z˜0.05.

  13. Impedance Spectroscopic Characterisation of Porosity in 3D Cell Culture Scaffolds with Different Channel Networks

    DEFF Research Database (Denmark)

    Canali, Chiara; Mohanty, Soumyaranjan; Heiskanen, Arto


    We present the application of electrochemical impedance spectroscopy (EIS) as a method for discriminating between different polydimethylsiloxane (PDMS) scaffolds for three-dimensional (3D) cell cultures. The validity of EIS characterisation for scaffolds having different degree of porosity...... serve as means of single-frequency measurements for fast scaffold characterization combined with in vitro monitoring of 3D cell cultures....

  14. Dissolving pulp : Multivariate Characterisation and Analysis of Reactivity and Spectroscopic Properties


    Elg Christoffersson, Kristina


    Various chemical properties can be used to characterise dissolving pulp. The quality of the pulp must be carefully controlled to ensure that it meets the requirements for its intended use and the further processes to be applied. If it is to be used to prepare viscose, or other cellulose derivatives, the key prop-erties of the pulp are its accessibility and reactivity. The studies described in this thesis investigated the potential utility of multivariate analysis of chemi-cal and spectral dat...

  15. 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.

  16. The compositional characterisation of Romanian grape seed oils using spectroscopic methods. (United States)

    Hanganu, Anamaria; Todaşcă, Maria-Cristina; Chira, Nicoleta-Aurelia; Maganu, Maria; Roşca, Sorin


    In the present study, we developed a method for the grape seed oil compositional characterisation using (1)H NMR spectroscopy directly applied on oils without sample derivatisation (as triglycerides). Using (1)H NMR spectroscopy data and systems of chemometric equations, we established the composition of grape seed oils on four classes of fatty acids. Spectral information from (1)H NMR and FT-IR spectroscopy was used to make the differences between grape seed oils and genuine common oils. Applying the PCA (Principal Component Analysis) method to the spectral information, it was evaluated the application potential in authenticity control of grape seed oils from common genuine oils (sunflower, soybean, linseed and rapeseed). Copyright © 2012 Elsevier Ltd. All rights reserved.

  17. 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.

  18. Raman Spectroscopic Characterisation of Australian Banded Iron Formation and Iron Ore (United States)

    Wells, M. A.; Ramanaidou, E. R.


    In Australia and world-wide over the past 5-10 years, declining reserves of premium, high-grade (>64% Fe), low-P bearing iron ore, have seen iron ore producers increase their utilisation of lower Fe-grade, higher P/Al/Si ore. In Australia, the channel iron deposits (CID), bedded iron deposits (BID) and, more recently, BIF-derived magnetite iron deposits (MID) have seen increased usage driven mainly by the increased demand from Chinese steel mills (Ramanaidou and Wells, 2011). Efficient exploitation and processing of these lower-grade iron ores requires a detailed understanding of their iron oxide and gangue mineralogy and geochemistry. The common Fe-bearing minerals (e.g., hematite, magnetite, goethite and kenomagnetite) in these deposits, as well as gangue minerals such as quartz and carbonates, are all strongly Raman active (e.g., de Faria et al., 1997). Their distinct Raman spectra enable them to be easily detected and mapped in situ in either unprepared material or samples prepared as polished blocks. In this paper, using representative examples of Australian CID ore, martite-goethite bedded iron deposit (BID) ore and banded iron formation (BIF) examined as polished blocks, we present a range of Raman spectra of the key iron ore minerals, and discuss how Raman spectroscopy can be applied to characterising iron ore mineralogy. Raman imaging micrographs, obtained using a StreamLine Plus Raman imaging system, clearly identified the main Fe-oxide and gangue components in the CID, BID and BIF samples when compared to optical micrographs. Raman analysis enabled the unequivocal identification of diamond in the CID ore as a contaminant from the polishing paste used to prepare the sample, and confirmed the presence of hematite in the BID ore in the form of martite, which can be morphologically similar to magnetite and, thus, difficult to otherwise distinguish. Image analysis of Raman mineral maps could be used to quantify mineral abundance based on the number of 'pixels

  19. Spectroscopic Characterisation of CARMENES Target Candidates from FEROS, CAFE and HRS High-Resolution Spectra (United States)

    Passegger, Vera Maria; Reiners, Ansgar; Jeffers, Sandra V.; Wende, Sebastian; Schöfer, Patrick; Amado, Pedro J.; Caballero, Jose A.; Montes, David; Mundt, Reinhard; Ribas, Ignasi; Quirrenbach, Andreas


    CARMENES (Calar Alto high-Resolution search for M dwarfs with Exoearths with Near-infrared and optical Échelle Spectrographs) started a new planet survey on M-dwarfs in January this year. The new high-resolution spectrographs are operating in the visible and near-infrared at Calar Alto Observatory. They will perform high-accuracy radial-velocity measurements (goal 1 m s-1) of about 300 M-dwarfs with the aim to detect low-mass planets within habitable zones. We characterised the candidate sample for CARMENES and provide fundamental parameters for these stars in order to constrain planetary properties and understand star-planet systems. Using state-of-the-art model atmospheres (PHOENIX-ACES) and χ2-minimization with a downhill-simplex method we determine effective temperature, surface gravity and metallicity [Fe/H] for high-resolution spectra of around 480 stars of spectral types M0.0-6.5V taken with FEROS, CAFE and HRS. We find good agreement between the models and our observed high-resolution spectra. We show the performance of the algorithm, as well as results, parameter and spectral type distributions for the CARMENES candidate sample, which is used to define the CARMENES target sample. We also present first preliminary results obtained from CARMENES spectra.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Characterisation of solid dispersions of paracetamol and EUDRAGIT E prepared by hot-melt extrusion using thermal, microthermal and spectroscopic analysis. (United States)

    Qi, Sheng; Gryczke, Andreas; Belton, Peter; Craig, Duncan Q M


    Hot-melt extrusion has attracted considerable interest within the pharmaceutical industry. However, there remains some uncertainty as to how to characterise the physical structure of the extruded systems, particularly in terms of identifying the nature of the drug dispersion within the polymer. The aim of the study was to develop a combined thermal, imaging and spectroscopic approach for the identification and characterisation of the drug and polymer structure. Solid dispersions containing 10% and 20% paracetamol in EUDRAGIT E were prepared by hot-melt extrusion into elongated strands. Differential scanning calorimetry (DSC) run at scanning rates up to 100 degrees C/min, modulated temperature DSC, microthermal analysis (mu-TA) and Attenuated Reflection Fourier Transform IR (ATR-FTIR) were used to characterise the systems. It was noted that the glass transition of the dispersions were considerably lower than the polymer alone, indicating dispersion of the drug in the polymer on a molecular basis. However, thermal and spectroscopic evidence was also obtained for the presence of crystalline drug at the 10% and 20% loadings, indicating that the drug was present in two physical forms simultaneously. Furthermore, both ATR-FTIR and microthermal analysis indicated that the drug crystals were preferentially located in the centre, rather than on the surface, of the extrudate. The study has indicated that the dispersion of the drug in the polymer may be complex in terms of both physical form and spatial distribution, with potential ramifications for stability and dissolution kinetics. In addition, the investigation has indicated that the combined approach outlined here is highly appropriate, as no single technique may yield all the required information.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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).

  19. Characterising molecules for fundamental physics: an accurate spectroscopic model of methyltrioxorhenium derived from new infrared and millimetre-wave measurements. (United States)

    Asselin, Pierre; Berger, Yann; Huet, Thérèse R; Margulès, Laurent; Motiyenko, Roman; Hendricks, Richard J; Tarbutt, Michael R; Tokunaga, Sean K; Darquié, Benoît


    Precise spectroscopic analysis of polyatomic molecules enables many striking advances in physical chemistry and fundamental physics. We use several new high-resolution spectroscopic devices to improve our understanding of the rotational and rovibrational structure of methyltrioxorhenium (MTO), the achiral parent of a family of large oxorhenium compounds that are ideal candidate species for a planned measurement of parity violation in chiral molecules. Using millimetre-wave and infrared spectroscopy in a pulsed supersonic jet, a cryogenic buffer gas cell, and room temperature absorption cells, we probe the ground state and the Re[double bond, length as m-dash]O antisymmetric and symmetric stretching excited states of both CH3187ReO3 and CH3185ReO3 isotopologues in the gas phase with unprecedented precision. By extending the rotational spectra to the 150-300 GHz range, we characterize the ground state rotational and hyperfine structure up to J = 43 and K = 41, resulting in refinements to the rotational, quartic and hyperfine parameters, and the determination of sextic parameters and a centrifugal distortion correction to the quadrupolar hyperfine constant. We obtain rovibrational data for temperatures between 6 and 300 K in the 970-1015 cm-1 range, at resolutions down to 8 MHz and accuracies of 30 MHz. We use these data to determine more precise excited-state rotational, Coriolis and quartic parameters, as well as the ground-state centrifugal distortion parameter DK of the 187Re isotopologue. We also account for hyperfine structure in the rovibrational transitions and hence determine the upper state rhenium atom quadrupole coupling constant eQq'.

  20. Synthesis, spectroscopic characterisation, thermal analysis, DNA interaction and antibacterial activity of copper(I) complexes with N, N‧- disubstituted thiourea (United States)

    Chetana, P. R.; Srinatha, B. S.; Somashekar, M. N.; Policegoudra, R. S.


    copper(I) complexes [Cu(4MTU)2Cl] (2), [Cu(4MTU) (B)Cl] (3), [Cu(6MTU)2Cl] (5) and [Cu(6MTU) (B)Cl] (6) where 4MTU = 1-Benzyl-3-(4-methyl-pyridin-2-yl)-thiourea (1) and 6MTU = 1-Benzyl-3-(6-methyl-pyridin-2-yl)-thiourea (4), B is a N,N-donor heterocyclic base, viz. 1,10-phenanthroline (phen 3, 6), were synthesized, characterized by various physico-chemical and spectroscopic techniques. The elemental analysis suggests that the stoichiometry to be 1:2 (metal:ligand) for 2, 5 1:1:1 (metal:ligand:B) for 3, 6. X-ray powder diffraction illustrates that the complexes have crystalline nature. IR data coupled with electronic spectra and molar conductance values suggest that the complex 2, 5 show the presence of a trigonal planar geometry and the complex 3, 6 show the presence of a tetrahedral geometry about the Cu(I) centre. The binding affinity towards calf thymus (CT) DNA was determined using UV-Vis, fluorescence spectroscopic titrations and viscosity studies. These studies showed that the tested phen complexes 3, 6 bind moderately (in the order of 105 M-1) to CT DNA. The complex 2, 5 does not show any apparent binding to the DNA and hence poor cleavage efficiency. Complex 3, 6 shows efficient oxidative cleavage of plasmid DNA in the presence of H2O2 involving hydroxyl radical species as evidenced from the control data showing inhibition of DNA cleavage in the presence of DMSO and KI. The in vitro antibacterial assay indicates that these complexes are good antimicrobial agents against various pathogens. Anti-bacterial activity is higher when thiourea coordinates to metal ion than the thiourea alone.

  1. 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.

  2. NMR spectroscopic characterisation of oligosaccharides from two Ulva rigida ulvan samples (Ulvales, Chlorophyta) degraded by a lyase

    Energy Technology Data Exchange (ETDEWEB)

    Lahaye, M. [Institut National de la Recherche Agronomique, Unite de Recherche sur les Polysaccharides, leurs Organisations et Interactions, BP 71627, F-44316- Nantes (France)


    The chemical structure and the sequence of repeating units in ulvans of similar compositions from two different Ulva rigida samples collected in the Canary Islands and in Brittany were studied after ulvan-lyase degradation and NMR spectroscopic analysis of the reaction products. Both ulvans were composed of ulvanobiuronic acid 3-sulfate type A[-4)-{beta}-d-GlcA-(1-4)-{alpha}-l-Rha 3-sulfate-(1-] (symbolised as A{sub 3s}) and contained disaccharides composed of [-4)-{beta}-d-Xyl-(1-4)-{alpha}-l-Rha 3-sulfate-(1-] and [-4)-{beta}-d-Xyl 2-sulfate-(1-4)-{alpha}-l-Rha 3-sulfate], respectively referred to as ulvanobiose 3-sulfate (U{sub 3s}) and ulvanobiose 2minutes or feet,3-disulfate (U{sub 2minutes or feets,3s}). In the Canary Islands sample, these U{sub 3s} and U{sub 2minutes or feets,3s} occurred dispersed among A{sub 3s} sequences and as short blocks of two or three units. In contrast, in the Brittany samples, these units were dispersed among A{sub 3s} structures and next to A{sub 3s} units branched at O-2 of {alpha}-l-Rha 3-sulfate by a terminal {beta}-d-GlcA and symbolised as A{sub 2g,3s}. However, more complex structures are likely to occur in the enzyme resistant fraction remaining from this ulvan. An average structure sequence of these two ulvans was proposed. The transposition of the {sup 13}C NMR data of the new identified structures to the parent polysaccharides was not possible, probably due to the different sequence distributions affecting the carbons chemical shifts. (Copyright (c) 1998 Elsevier Science B.V., Amsterdam. All rights reserved.)

  3. NMR spectroscopic characterisation of oligosaccharides from two Ulva rigida ulvan samples (Ulvales, Chlorophyta) degraded by a lyase. (United States)

    Lahaye, M


    The chemical structure and the sequence of repeating units in ulvans of similar compositions from two different Ulva rigida samples collected in the Canary Islands and in Brittany were studied after ulvan-lyase degradation and NMR spectroscopic analysis of the reaction products. Both ulvans were composed of ulvanobiuronic acid 3-sulfate type A [-->4)-beta-D-GlcA-(1-->4)-alpha-L-Rha 3-sulfate-(1-->] (symbolised as A3s) and contained disaccharides composed of [-->4)-beta-D-Xyl-(1-->4)-alpha-L-Rha 3-sulfate-(1-->] and [-->4)-beta-D-Xyl 2-sulfate-(1-->4)-alpha-L-Rha 3-sulfate], respectively referred to as ulvanobiose 3-sulfate (U3s) and ulvanobiose 2',3-disulfate (U2's,3s). In the Canary Islands sample, these U3s and U2's,3s occurred dispersed among A3s sequences and as short blocks of two or three units. In contrast, in the Brittany samples, these units were dispersed among A3s structures and next to A3s units branched at O-2 of alpha-L-Rha 3-sulfate by a terminal beta-D-GlcA and symbolised as A2g,3s. However, more complex structures are likely to occur in the enzyme resistant fraction remaining from this ulvan. An average structure sequence of these two ulvans was proposed. The transposition of the 13C NMR data of the new identified structures to the parent polysaccharides was not possible, probably due to the different sequence distributions affecting the carbons chemical shifts.

  4. Use of radiocarbon and spectroscopic analyses to characterise soil organic matter pools isolated using different fractionation techniques. (United States)

    Miller, Gemma; Cloy, Joanna; Garnett, Mark; Sohi, Saran; Rees, Robert; Griffiths, Bryan


    Experimental division of soil organic matter (SOM) into functional pools has the potential to improve soil C modelling. Soil physical fractionation techniques seek to quantify these pools, however the fractions isolated vary in number, size, ecological role and composition. The use of different techniques to quantify soil C fractions in different studies presents a question - do similar fractions isolated by different methods fit the same conceptual definition? This study examined a sandy loam from the south-west of Scotland, sampled in summer, which had been under grassland management for at least 20 years. We compared average 14C ages of SOM fractions isolated using three published and frequently applied physical fractionation methods (1) a density separation technique isolating three fractions - free light (FLF) 1.8 g cm 3 (Sohi et al, 2001); (2) a combined physical and chemical separation isolating five fractions: sand and aggregates (S+A) > 63 µm and > 1.8 g cm-3, particulate organic matter (POM) > 63 µm and 45 µm, residual organic carbon (rSOC) the residue left after s+c is oxidised with NaOCl, and dissolved organic carbon (DOC) 4000 years BP for DOC and POM. Both Method 3 fractions were dominated by modern C. The average 14C ages of FLF, IALF, DOC and POM were surprisingly higher than the mineral bound fractions, although they made up a relatively small proportion of the total organic C (8.4 and 12.4 % for Methods 1 and 2 respectively). These results will be discussed alongside data from FTIR and UV-vis spectroscopy. The characterisation of physically separated organic matter pools is likely to provide improved opportunities for modelling the long term behaviour of SOM on the basis of defined chemical and physical properties. References Sohi, S.P., Mahieu, N., Arah, J.R.M., Powlson, D.S., Madari, B. and Gaunt J.L. (2001) A procedure for isolating soil organic matter fractions suitable for modelling. Soil Science Society of America Journal 65

  5. Spectroscopic, Electrochemical and Computational Characterisation of Ru Species Involved in Catalytic Water Oxidation: Evidence for a [Ru(V) (O)(Py2 (Me) tacn)] Intermediate. (United States)

    Casadevall, Carla; Codolà, Zoel; Costas, Miquel; Lloret-Fillol, Julio


    A new family of ruthenium complexes based on the N-pentadentate ligand Py2 (Me) tacn (N-methyl-N',N''-bis(2-picolyl)-1,4,7-triazacyclononane) has been synthesised and its catalytic activity has been studied in the water-oxidation (WO) reaction. We have used chemical oxidants (ceric ammonium nitrate and NaIO4 ) to generate the WO intermediates [Ru(II) (OH2 )(Py2 (Me) tacn)](2+) , [Ru(III) (OH2 )(Py2 (Me) tacn)](3+) , [Ru(III) (OH)(Py2 (Me) tacn)](2+) and [Ru(IV) (O)(Py2 (Me) tacn)](2+) , which have been characterised spectroscopically. Their relative redox and pH stability in water has been studied by using UV/Vis and NMR spectroscopies, HRMS and spectroelectrochemistry. [Ru(IV) (O)(Py2 (Me) tacn)](2+) has a long half-life (>48 h) in water. The catalytic cycle of WO has been elucidated by using kinetic, spectroscopic, (18) O-labelling and theoretical studies, and the conclusion is that the rate-determining step is a single-site water nucleophilic attack on a metal-oxo species. Moreover, [Ru(IV) (O)(Py2 (Me) tacn)](2+) is proposed to be the resting state under catalytic conditions. By monitoring Ce(IV) consumption, we found that the O2 evolution rate is redox-controlled and independent of the initial concentration of Ce(IV) . Based on these facts, we propose herein that [Ru(IV) (O)(Py2 (Me) tacn)](2+) is oxidised to [Ru(V) (O)(Py2 (Me) tacn)](2+) prior to attack by a water molecule to give [Ru(III) (OOH)(Py2 (Me) tacn)](2+) . Finally, it is shown that the difference in WO reactivity between the homologous iron and ruthenium [M(OH2 )(Py2 (Me) tacn)](2+) (M=Ru, Fe) complexes is due to the difference in the redox stability of the key M(V) (O) intermediate. These results contribute to a better understanding of the WO mechanism and the differences between iron and ruthenium complexes in WO reactions. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. 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).].

  7. 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.

  8. 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.

  9. 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

  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. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Electrochemical and spectroscopic characterisation of amphetamine-like drugs: Application to the screening of 3,4-methylenedioxymethamphetamine (MDMA) and its synthetic precursors


    Milhazes, Nuno; Martins, Pedro; Uriarte, Eugenio; Garrido, Jorge; Calheiros, Rita; Marques, M. Paula M.; Borges, Fernanda


    A complete physicochemical characterisation of MDMA and its synthetic precursors MDA, 3,4-methylenedioxybenzaldehyde (piperonal) and 3,4-methylenedioxy-beta-methyl-beta-nitrostyrene was carried out through voltammetric assays and Raman spectroscopy combined with theoretical (DFT) calculations. The former provided important analytical redox data, concluding that the oxidative mechanism of the N-demethylation of MDMA involves the removal of an electron from the amino-nitrogen atom, leading to t...

  20. Hydrothermal synthesis and characterisation of new ...

    Indian Academy of Sciences (India)

    PCH2PO3H)] (A = Rb (1), NH4 (2) and Tl (3)) have been synthesized by hydrothermal method and structurally characterised by X-ray diffraction and spectroscopic techniques. These compounds crystallize in monoclinic space group, 21/ ...

  1. Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods. (United States)

    Molčanov, Krešimir; Stare, Jernej; Vener, Mikhail V; Kojić-Prodić, Biserka; Mali, Gregor; Grdadolnik, Jože; Mohaček-Grošev, Vlasta


    Nitranilic acid (2,5-dihydroxy-3,6-dinitro-2,5-cyclohexadiene-1,4-dione) as a strong dibasic acid in acidic aqueous media creates the Zundel cation, H5O2(+). The structural unit in a crystal comprises (H5O2)2(+) (2,5-dihydroxy-3,6-dinitro-1,4-benzoquinonate)(2-) dihydrate where the Zundel cation reveals no symmetry, being an ideal case for studying proton dynamics and its stability. The Zundel cation and proton transfer dynamics are studied by variable-temperature X-ray diffraction, IR and solid-state NMR spectroscopy, and various quantum chemical methods, including periodic DFT calculations, ab initio molecular dynamics simulation, and quantization of nuclear motion along three fully coupled internal coordinates. The Zundel cation features a short H-bond with the O···O distance of 2.433(2) Å with an asymmetric placement of hydrogen. The proton potential is of a single well type and, due to the non-symmetric surroundings, of asymmetric shape. The formation of the Zundel cation is facilitated by the electronegative NO2 groups. The employed spectroscopic techniques supported by calculations confirm the presence of a short H-bond with a complex proton dynamics.

  2. Copper Enhanced Monooxygenase Activity and FT-IR Spectroscopic Characterisation of Biotransformation Products in Trichloroethylene Degrading Bacterium: Stenotrophomonas maltophilia PM102

    Directory of Open Access Journals (Sweden)

    Piyali Mukherjee


    Full Text Available Stenotrophomonas maltophilia PM102 (NCBI GenBank Acc. no. JQ797560 is capable of growth on trichloroethylene as the sole carbon source. In this paper, we report the purification and characterisation of oxygenase present in the PM102 isolate. Enzyme activity was found to be induced 10.3-fold in presence of 0.7 mM copper with a further increment to 14.96-fold in presence of 0.05 mM NADH. Optimum temperature for oxygenase activity was recorded at 36∘C. The reported enzyme was found to have enhanced activity at pH 5 and pH 8, indicating presence of two isoforms. Maximum activity was seen on incubation with benzene compared to other substrates like TCE, chloroform, toluene, hexane, and petroleum benzene. Km and Vmax for benzene were 3.8 mM and 340 U/mg/min and those for TCE were 2.1 mM and 170 U/mg/min. The crude enzyme was partially purified by ammonium sulphate precipitation followed by dialysis. Zymogram analysis revealed two isoforms in the 70% purified enzyme fraction. The activity stain was more prominent when the native gel was incubated in benzene as substrate in comparison to TCE. Crude enzyme and purified enzyme fractions were assayed for TCE degradation by the Fujiwara test. TCE biotransformation products were analysed by FT-IR spectroscopy.

  3. Synthesis, spectroscopic characterisation, DNA cleavage, superoxidase dismutase activity and antibacterial properties of some transition metal complexes of a novel bidentate Schiff base derived from isatin and 2-aminopyrimidine (United States)

    Nitha, L. P.; Aswathy, R.; Mathews, Niecy Elsa; Sindhu kumari, B.; Mohanan, K.


    Complexes of manganese(II), cobalt(II), nickel(II), copper(II) and zinc(II) with a Schiff base, formed by the condensation of isatin with 2-aminopyrimidine have been synthesised and characterised through elemental analysis, molar conductance measurements, magnetic susceptibility, IR, UV-Vis, 1HNMR, FAB mass and EPR spectral studies. The spectral data revealed that the ligand acts as neutral bidentate, coordinating to the metal ion through the carbonyl oxygen and azomethine nitrogen. Molar conductance values adequately support the electrolytic nature of the complexes. On the basis of the above observations the complexes have been formulated as [M(ISAP)2]X2, where M = Mn(II), Co(II), Ni(II), Cu(II) and Zn(II); X = Cl, OAc; ISAP = 2-[N-indole-2-one]aminopyrimidine. The ligand and copper(II) complex were subjected to X-ray diffraction studies. The DNA cleavage study was monitored by gel electrophoresis method. The superoxide dismutase (SOD) mimetic activities of the ligand and the metal complexes were checked using NBT assay. The in vitro antibacterial activity of the synthesized compounds has been tested against gram negative and gram positive bacteria.

  4. Characterisation of the membrane affinity of an isoniazide peptide conjugate by tensiometry, atomic force microscopy and sum-frequency vibrational spectroscopy, using a phospholipid Langmuir monolayer model. (United States)

    Hill, Katalin; Pénzes, Csanád Botond; Schnöller, Donát; Horváti, Kata; Bosze, Szilvia; Hudecz, Ferenc; Keszthelyi, Tamás; Kiss, Eva


    Tensiometry, sum-frequency vibrational spectroscopy, and atomic force microscopy were employed to assess the cell penetration ability of a peptide conjugate of the antituberculotic agent isoniazide. Isoniazide was conjugated to peptide (91)SEFAYGSFVRTVSLPV(106), a functional T-cell epitope of the immunodominant 16 kDa protein of Mycobacterium tuberculosis. As a simple but versatile model of the cell membrane a phospholipid Langmuir monolayer at the liquid/air interface was used. Changes induced in the structure of the phospholipid monolayer by injection of the peptide conjugate into the subphase were followed by tensiometry and sum-frequency vibrational spectroscopy. The drug penetrated lipid films were transferred to a solid support by the Langmuir-Blodgett technique, and their structures were characterized by atomic force microscopy. Peptide conjugation was found to strongly enhance the cell penetration ability of isoniazide.

  5. 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.

  6. Infrared and Raman spectroscopic characterisation of the sulphate mineral creedite--Ca3Al2SO4(F,OH)·2H2O--and in comparison with the alums. (United States)

    Frost, Ray L; Xi, Yunfei; Scholz, Ricardo; López, Andrés; Granja, Amanda


    The mineral creedite is a fluorinated hydroxy hydrated sulphate of aluminium and calcium of formula Ca3Al2SO4(F,OH)·2H2O. The mineral has been studied by a combination of electron probe analysis to determine the molecular formula of the mineral and the structure assessed by vibrational spectroscopy. The spectroscopy of creedite may be compared with that of the alums. The Raman spectrum of creedite is characterised by an intense sharp band at 986 cm(-1) assigned to the SO4(2)- ν1 (Ag) symmetric stretching mode. Multiple bands of creedite in the antisymmetric stretching region support the concept of a reduction in symmetry of the sulphate anion. Multiple bands are also observed in the bending region with the three bands at 601, 629 and 663 cm(-1) assigned to the SO4(2)- ν4 (Ag) bending modes. The observation of multiple bands at 440, 457 and 483 cm(-1) attributed to the SO4(2)- ν2 (Bg) bending modes supports the concept that the symmetry of the sulphate is reduced by coordination to the water bonded to the Al(3+) in the creedite structure. The splitting of the ν2, ν3 and ν4 modes is attributed to the reduction of symmetry of the SO4 and it is proposed that the sulphate coordinates to water in the hydrated aluminium in bidentate chelation. Copyright © 2013 Elsevier B.V. All rights reserved.

  7. 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.

  8. 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.

  9. 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

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. CHEOPS: towards exoplanet characterisation (United States)

    Fortier, A.; Beck, T.; Benz, W.; Broeg, C.; Cessa, V.; Ehrenreich, D.; Pagano, I.; Peter, G.; Piazza, D.; Plesseria, J.-Y.; Ragazzoni, R.; Ratti, F.; Steller, M.; Szòke, J.; Thomas, N.


    The CHaracterising ExOPlanet Satellite (CHEOPS) is a joint ESA-Switzerland space mission dedicated to search for exoplanet transits by means of ultrahigh precision photometry. It is expected to be launch ready at the end of 2017. CHEOPS will be the first space telescope dedicated to search for transits on bright stars already known to host planets. It will have access to more than 70% of the sky, allowing almost any interesting target to be observed. This will provide the unique capability of determining accurate radii for planets for which the mass has already been estimated from ground-based spectroscopic surveys and for new planets discovered by the next generation ground-based transits surveys (Neptunesize and smaller).

  1. 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.

  2. 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.

  3. Hydrothermal synthesis and characterisation of amine-templated ...

    African Journals Online (AJOL)

    ... I and M = Zn for compound II) incorporating ethylammonium-4-aminobenzoate, were ... The complexes were characterised by IR-spectroscopy and the Infrared ... (II) are associated with the asymmetric stretching vibration of ν(PO4) groups, ...

  4. 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

  5. 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...

  6. 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 ...

  7. 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 ...

  8. 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.

  9. 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

  10. 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.

  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. 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.

  13. Perspectives in the use of spectroscopy to characterise pharmaceutical solids. (United States)

    Aaltonen, Jaakko; Gordon, Keith C; Strachan, Clare J; Rades, Thomas


    Knowledge of the solid-state properties is one of the key issues in understanding the performance of drugs. Recent developments in spectroscopic techniques have made them popular tools for solid phase analysis; they are fast, accurate and suitable for real-time measurements during processing, and further, they can be used to obtain structural understanding of solid forms, for example, by the use of multivariate analysis and computational chemistry. In this article emerging topics related to spectroscopic analysis of pharmaceutical solids are reviewed. The following areas are highlighted: (1) the importance of multivariate methods in the analysis of solid forms when using spectroscopic techniques, (2) spectroscopic analysis of processing-induced solid phase transformations in the manufacturing setting, (3) novel spectroscopic techniques and pharmaceutical examples of their use, and (4) the advantages and the use of computational simulation of vibrational spectra. The topics listed are thought to be of the foremost importance in improving the understanding of pharmaceutical materials, processes and formulations.

  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. 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.

  16. 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...

  17. Characterisation of Functional Surfaces

    DEFF Research Database (Denmark)

    Lonardo, P.M.; De Chiffre, Leonardo; Bruzzone, A.A.


    Characterisation of surfaces is of fundamental importance to control the manufacturing process and the functional performance of the part. Many applications concern contact and tribology problems, which include friction, wear and lubrication. This paper presents the techniques and instruments...... for characterisation of surfaces, discussing their operating principles and metrological properties. A review of the conventional 2D and new 3D roughness parameters is given, considering both the current standards and new proposals for texture quantification, with a particular attention to the methods orientated...... towards a functional characterisation of surfaces....

  18. Absorption and emission spectroscopic characterisation of 8-amino-riboflavin

    Energy Technology Data Exchange (ETDEWEB)

    Tyagi, A.; Zirak, P. [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetsstrasse 31, D-93053 Regensburg (Germany); Penzkofer, A., E-mail: [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetsstrasse 31, D-93053 Regensburg (Germany); Mathes, T.; Hegemann, P. [Institut fuer Biologie/Experimentelle Biophysik, Humboldt Universitaet zu Berlin, Invalidenstrasse 42, D-10115 Berlin (Germany); Mack, M. [Institut fuer Technische Mikrobiologie, Hochschule Mannheim, Paul-Wittsack-Str. 10, D-68163 Mannheim (Germany); Ghisla, S. [Universitaet Konstanz, Fakultaet fuer Biologie, P.O. Box 5560-M644, D-78457 Konstanz (Germany)


    The flavin dye 8-amino-8-demethyl-D-riboflavin (AF) in the solvents water, DMSO, methanol, and chloroform/DMSO was studied by absorption and fluorescence spectroscopy. The first absorption band is red-shifted compared to riboflavin, and blue-shifted compared to roseoflavin (8-dimethylamino-8-demethyl-D-riboflavin). The fluorescence quantum yield of AF in the studied solvents varies between 20% and 50%. The fluorescence lifetimes were found to be in the 2-5 ns range. AF is well soluble in DMSO, weakly soluble in water and methanol, and practically insoluble in chloroform. The limited solubility causes AF aggregation, which was seen in differences between measured absorption spectra and fluorescence excitation spectra. Light scattering in the dye absorption region is discussed and approximate absorption cross-section spectra are determined from the combined measurement of transmission and fluorescence excitation spectra. The photo-stability of AF was studied by prolonged light exposure. The photo-degradation routes of AF are discussed.

  19. 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.

  20. 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.

  1. 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.

  2. 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…

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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...

  8. 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...

  9. Dielectric characterisation of soil

    NARCIS (Netherlands)

    Hilhorst, M.A.


    The potential of dielectric measuring techniques for soil characterisation has not been fully explored. This is attributed to the complex and incomplete theory on dielectrics, as well as to the lack of sensors suited for practical applications.

    The theory on dielectric properties of soils is

  10. 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...

  11. 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.

  12. 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.

  13. The phenomenology of characterisation

    DEFF Research Database (Denmark)

    Tan, Ed S.; Bálint, Katalin

    The phenomenology of characterisation. From social cognition of real persons to the construction of fictional human-like figures in narrative.Ed Tan, University of Copenhagen & Katalin Bálint, University of AugsburgCharacterisation is a major instrument in the hands of skilled film storytellers....... The approach has created an immense insight into what features they share with real people that render characters attractive and engaging. However, it has limitations in its grasp of character engagement. It can be argued that such engagement is more than the social cognition processes identified in real human...... that they need complementing by an understanding of character engagement taken as a personal and dynamic experience with narrative and fictional human-like beings that characters really are. We propose to report on an empirical study aiming to bring to light the experience of characters reported by readers...

  14. 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.

  15. 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.

  16. 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...

  17. 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.

  18. 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...

  19. Functional Piezocrystal Characterisation under Varying Conditions

    Directory of Open Access Journals (Sweden)

    Xiaochun Liao


    Full Text Available Piezocrystals, especially the relaxor-based ferroelectric crystals, have been subject to intense investigation and development within the past three decades, motivated by the performance advantages offered by their ultrahigh piezoelectric coefficients and higher electromechanical coupling coefficients than piezoceramics. Structural anisotropy of piezocrystals also provides opportunities for devices to operate in novel vibration modes, such as the d36 face shear mode, with domain engineering and special crystal cuts. These piezocrystal characteristics contribute to their potential usage in a wide range of low- and high-power ultrasound applications. In such applications, conventional piezoelectric materials are presently subject to varying mechanical stress/pressure, temperature and electric field conditions. However, as observed previously, piezocrystal properties are significantly affected by a single such condition or a combination of conditions. Laboratory characterisation of the piezocrystal properties under these conditions is therefore essential to fully understand these materials and to allow electroacoustic transducer design in realistic scenarios. This will help to establish the extent to which these high performance piezocrystals can replace conventional piezoceramics in demanding applications. However, such characterisation requires specific experimental arrangements, examples of which are reported here, along with relevant results. The measurements include high frequency-resolution impedance spectroscopy with the piezocrystal material under mechanical stress 0–60 MPa, temperature 20–200 °C, high electric AC drive and DC bias. A laser Doppler vibrometer and infrared thermal camera are also integrated into the measurement system for vibration mode shape scanning and thermal conditioning with high AC drive. Three generations of piezocrystal have been tested: (I binary, PMN-PT; (II ternary, PIN-PMN-PT; and (III doped ternary, Mn

  20. Functional Piezocrystal Characterisation under Varying Conditions. (United States)

    Liao, Xiaochun; Qiu, Zhen; Jiang, Tingyi; Sadiq, Muhammad R; Huang, Zhihong; Demore, Christine E M; Cochran, Sandy


    Piezocrystals, especially the relaxor-based ferroelectric crystals, have been subject to intense investigation and development within the past three decades, motivated by the performance advantages offered by their ultrahigh piezoelectric coefficients and higher electromechanical coupling coefficients than piezoceramics. Structural anisotropy of piezocrystals also provides opportunities for devices to operate in novel vibration modes, such as the d36 face shear mode, with domain engineering and special crystal cuts. These piezocrystal characteristics contribute to their potential usage in a wide range of low- and high-power ultrasound applications. In such applications, conventional piezoelectric materials are presently subject to varying mechanical stress/pressure, temperature and electric field conditions. However, as observed previously, piezocrystal properties are significantly affected by a single such condition or a combination of conditions. Laboratory characterisation of the piezocrystal properties under these conditions is therefore essential to fully understand these materials and to allow electroacoustic transducer design in realistic scenarios. This will help to establish the extent to which these high performance piezocrystals can replace conventional piezoceramics in demanding applications. However, such characterisation requires specific experimental arrangements, examples of which are reported here, along with relevant results. The measurements include high frequency-resolution impedance spectroscopy with the piezocrystal material under mechanical stress 0-60 MPa, temperature 20-200 °C, high electric AC drive and DC bias. A laser Doppler vibrometer and infrared thermal camera are also integrated into the measurement system for vibration mode shape scanning and thermal conditioning with high AC drive. Three generations of piezocrystal have been tested: (I) binary, PMN-PT; (II) ternary, PIN-PMN-PT; and (III) doped ternary, Mn:PIN-PMN-PT. Utilising

  1. Characterisation of polymers, 1

    CERN Document Server

    Crompton, Roy


    This essential guide to Polymer Characterisation is a complete compendium of methodologies that have evolved for the determination of the chemical composition of polymers. This 478-page book gives an up-to-date and thorough exposition of the state-of-the-art theories and availability of instrumentation needed to effect chemical and physical analysis of polymers. This is supported by approximately 1200 references. Volume 1 covers the methodology used for the determination of metals, non-metals and organic functional groups in polymers, and for the determination of the ratio in which different m

  2. Vibrationally excited state stectroscopy of radicals in a supersonic plasma

    NARCIS (Netherlands)

    G. Bazalgette Courreges-Lacoste, J. Bulthuis, S. Stolte, T. Motylewski; Linnartz, H.V.J.


    A plasma source based on a multilayer discharge geometry in combination with a time-of-flight REMPI experiment is used to study rotationally cold spectra of highly excited vibrational states of mass selected radicals. The rovibrational state distributions upon discharge excitation are characterised

  3. 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...

  4. 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.

  5. 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 ...

  6. 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

  7. 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 ...

  8. 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.

  9. Optical models for the ellipsometric characterisation of porous silicon structures

    Energy Technology Data Exchange (ETDEWEB)

    Petrik, P.; Vazsonyi, E.; Fried, M.; Volk, J.; Toth, A.L.; Daroczi, C.S.; Barsony, I.; Gyulai, J. [Research Institute for Technical Physics and Materials Science, P.O. Box 49, 1525 Budapest (Hungary); Andrews, G.T. [Memorial University of Newfounland, St. John' s, Newfounland (Canada)


    Thick porous silicon layers were prepared by electrochemical etching on n- and p-type single-crystalline silicon substrate, and characterised by spectroscopic ellipsometry and complementary techniques. The layers were thicker than the penetration depth of light for all wavelengths, so the samples were assumed to be bulk porous material. Best fit was obtained using two-layer models taking into account the surface inhomogeneity. The microstructure of the porous material was characterised using effective medium models with dielectric function reference spectra from the literature or calculated by model dielectric functions (MDF). Using the MDF model, reference dielectric function spectra were generated with different broadening parameters. A good agreement was found between the porosity obtained by ellipsometry and Brillouin scattering. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  10. 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.

  11. 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-.

  12. Characterising Super-Earths

    Directory of Open Access Journals (Sweden)

    Valencia D.


    Full Text Available The era of Super-Earths has formally begun with the detection of transiting low-mass exoplanets CoRoT-7b and GJ 1214b. In the path of characterising super-Earths, the first step is to infer their composition. While the discovery data for CoRoT-7b, in combination with the high atmospheric mass loss rate inferred from the high insolation, suggested that it was a rocky planet, the new proposed mass values have widened the possibilities. The combined mass range 1−10 M⊕ allows for a volatile-rich (and requires it if the mass is less than 4 M⊕ , an Earth-like or a super-Mercury-like composition. In contrast, the radius of GJ 1214b is too large to admit a solid composition, thus it necessarily to have a substantial gas layer. Some evidence suggests that within this gas layer H/He is a small but non-negligible component. These two planets are the first of many transiting low-mass exoplanets expected to be detected and they exemplify the limitations faced when inferring composition, which come from the degenerate character of the problem and the large error bars in the data.

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. 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)

  18. 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...

  19. The stability of spectroscopic instruments : a unified Allan variance computation scheme

    NARCIS (Netherlands)

    Ossenkopf, V.

    Context. The Allan variance is a standard technique to characterise the stability of spectroscopic instruments used in astronomical observations. The period for switching between source and reference measurement is often derived from the Allan minimum time. However, various methods are applied to

  20. Characterisation of areal surface texture

    CERN Document Server

    Leach, Richard


    This book presents the areal framework that is being adopted by the international community, concentrating on characterisation methods, and presenting case studies highlighting use of areal methods in applications from automobile manufacturing to archaeology.

  1. 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

  2. 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.

  3. 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...

  4. CHEOPS: CHaracterising ExOPlanets Satellite (United States)

    Isaak, Kate


    CHEOPS (CHaracterising ExOPlanet Satellite) is the first exoplanet mission dedicated to the search for transits of exoplanets by means of ultrahigh precision photometry of bright stars already known to host planets, with launch readiness foreseen by the end of 2018. It is also the first S-class mission in ESA's Cosmic Vision 2015-2025. The mission is a partnership between Switzerland and ESA's science programme, with important contributions from 10 other member states. It will provide the unique capability of determining accurate radii for a subset of those planets in the super- Earth to Neptune mass range, for which the mass has already been estimated from ground- based spectroscopic surveys. It will also provide precision radii for new planets discovered by the next generation of ground-based transits surveys (Neptune-size and smaller). The high photometric precision of CHEOPS will be achieved using a photometer covering the 0.35 - 1.1um waveband, designed around a single frame-transfer CCD which is mounted in the focal plane of a 30 cm equivalent aperture diameter, f/5 on-axis Ritchey-Chretien telescope. 20% of the observing time in the 3.5 year nominal mission will be available to Guest Observers from the Community. Proposals will be requested through open calls from ESA that are foreseen to be every year, with the first 6 months before launch. In this poster I will give a scientific and technical overview of the CHEOPS mission.

  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. 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.

  7. 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.

  8. 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).

  9. 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.

  10. 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

  11. 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...

  12. 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...

  13. 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...

  14. 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.

  15. 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

  16. 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...

  17. 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.

  18. Quantitative Characterisation of Surface Texture

    DEFF Research Database (Denmark)

    De Chiffre, Leonardo; Lonardo, P.M.; Trumpold, H.


    This paper reviews the different methods used to give a quantitative characterisation of surface texture. The paper contains a review of conventional 2D as well as 3D roughness parameters, with particular emphasis on recent international standards and developments. It presents new texture...


    African Journals Online (AJOL)



    Sep 2, 2013 ... efficient and sustainable waste management. This study is the quantification, characterisation ... For efficient and sustainable solid waste management in Lapai it is recommended that Lapai Local Government Area Council .... a shop, a market stall, an eatery/restaurant, a hotel or any commercial enterprise.


    African Journals Online (AJOL)

    Preferred Customer

    properties on aerosil and increase the contact angles on the glass slides to extents that depend on the silane used as well as the concentration of residual silanols and that of surface silyl groups. KEY WORDS: KEY WORDS: Modified aerosil, Surface characterisation, Ethanol adsorption, Contact angle. INTRODUCTION.

  1. Synthesis, characterisation, stereochemistry and antimicrobial ...

    Indian Academy of Sciences (India)

    Abstract. Three 1,5-benzodiazepines viz., N5-chloroacetyl-, N5-piperazinoacetyl- and N5-morpholinoacetyl-. 2,2,4-trimethyl-1H-1,5-benzodiazepines have been synthesized. The structural characterisation and the con- formational preferences of the compounds have been carried out using IR, 1D and 2D NMR spectral data.

  2. Synthesis, characterisation, stereochemistry and antimicrobial ...

    Indian Academy of Sciences (India)

    morpholinoacetyl-2,2,4-trimethyl-1H-1,5-benzodiazepines have been synthesized. The structural characterisation and the conformational preferences of the compounds have been carried out using IR, 1D and 2D NMR spectral data. The NMR ...

  3. 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.

  4. 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.

  5. 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....

  6. Imaging spectroscopy for characterisation of grass swards

    NARCIS (Netherlands)

    Schut, A.G.T.


    Keywords: Imaging spectroscopy, imaging spectrometry, remote sensing, reflection, reflectance, grass sward, white clover, recognition, characterisation, ground cover, growth monitoring, stress detection, heterogeneity quantificationThe potential of imaging spectroscopy as a tool for characterisation

  7. 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.

  8. 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...

  9. 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…

  10. 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...

  11. Characterising the human-structure interaction effect of the Olympic Stadium in Cali, Colombia

    Directory of Open Access Journals (Sweden)

    Albert Ricardo Ortiz


    Full Text Available This paper presents the results of analysing the human-structure interaction effect of the Olympic Stadium in Cali, Colombia. Acceleration in the southern and western grandstands due to ambient vibration, free vibration and forced vibration tests were measured during football matches and musical performances. The data was processed using the power spectrum and time-fre- quency distribution, thus characterising the crowd motion for each of these events. A laboratory setup consisting of a rigid single stand was tested for characterising the jumping and damping effect of a person with regard to their posture. The loads obtained from such characterisation were incorporated into a finite element model of the southern and western grandstands to calculate the structures’ structural response. A coupling effect was observed between the loads caused by the crowd and the corresponding structural response. An increase of up to 200% in the damping of the human-structure system was observed when the structure was fully occupied by a crowd. Colombian national building code provisions for the dynamic loading of structures due to crowds are discussed

  12. Thermomechanical characterisation of cellular rubber (United States)

    Seibert, H.; Scheffer, T.; Diebels, S.


    This contribution discusses an experimental possibility to characterise a cellular rubber in terms of the influence of multiaxiality, rate dependency under environmental temperature and its behaviour under hydrostatic pressure. In this context, a mixed open and closed cell rubber based on an ethylene propylene diene monomer is investigated exemplarily. The present article intends to give a general idea of the characterisation method and the considerable effects of this special type of material. The main focus lies on the experimental procedure and the used testing devices in combination with the analysis methods such as true three-dimensional digital image correlation. The structural compressibility is taken into account by an approach for a material model using the Theory of Porous Media with additional temperature dependence.

  13. An experimental characterisation of a Broad Energy Germanium detector

    Energy Technology Data Exchange (ETDEWEB)

    Harkness-Brennan, L.J., E-mail: [Oliver Lodge Laboratory, The University of Liverpool, Liverpool L69 7ZE (United Kingdom); Judson, D.S.; Boston, A.J.; Boston, H.C.; Colosimo, S.J.; Cresswell, J.R.; Nolan, P.J. [Oliver Lodge Laboratory, The University of Liverpool, Liverpool L69 7ZE (United Kingdom); Adekola, A.S.; Colaresi, J.; Cocks, J.F.C.; Mueller, W.F. [CANBERRA Industries Inc., 800 Research Parkway, Meriden, CT 06450 (United States)


    The spectroscopic and charge collection performance of a BE2825 Broad Energy Germanium (BEGe) detector has been experimentally investigated. The efficiency and energy resolution of the detector have been measured as a function of energy and the noise contributions to the preamplifier signal have been determined. Collimated gamma-ray sources mounted on an automated 3-axis scanning table have been used to study the variation in preamplifier signal shape with gamma-ray interaction position in the detector, so that the position-dependent charge collection process could be characterised. A suite of experimental measurements have also been undertaken to investigate the performance of the detector as a function of bias voltage and we report on anomalous behaviour observed when the detector was operating close to the depletion voltage.

  14. Characterisation of Silicon Pad Diodes

    CERN Document Server

    Hodson, Thomas Connor


    Silicon pad sensors are used in high luminosity particle detectors because of their excellent timing resolution, radiation tolerance and possible high granularity. The effect of different design decisions on detector performance can be investigated nondestructively through electronic characterisation of the sensor diodes. Methods for making accurate measurements of leakage current and cell capacitance are described using both a standard approach with tungsten needles and an automated approach with a custom multiplexer and probing setup.

  15. 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

  16. Valorisation of chicken feathers: Characterisation of chemical properties. (United States)

    Tesfaye, Tamrat; Sithole, Bruce; Ramjugernath, Deresh; Chunilall, Viren


    The characterisation of the chemical properties of the whole chicken feather and its fractions (barb and rachis), was undertaken to identify opportunities for valorizing this waste product. The authors have described the physical, morphological, mechanical, electrical and thermal properties of the chicken feathers and related them to potential valorisation routes of the waste. However, identification of their chemical properties is necessary to complete a comprehensive description of chicken feather fractions. Hence, the chicken feathers were thoroughly characterised by proximate and ultimate analyses, elemental composition, spectroscopic analyses, durability in different solvents, burning test, and hydrophobicity. The proximate analysis of chicken feathers revealed the following compositions: crude lipid (0.83%), crude fibre (2.15%), crude protein (82.36%), ash (1.49%), NFE (1.02%) and moisture content (12.33%) whereas the ultimate analyses showed: carbon (64.47%), nitrogen (10.41%), oxygen (22.34%), and sulphur (2.64%). FTIR analysis revealed that the chicken feather fractions contain amide and carboxylic groups indicative of proteinious functional groups; XRD showed a crystallinity index of 22. Durability and burning tests confirmed that feathers behaved similarly to animal fibre. This reveals that chicken feather can be a valuable raw material in textile, plastic, cosmetics, pharmaceuticals, biomedical and bioenergy industries. Copyright © 2017 Elsevier Ltd. All rights reserved.

  17. 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.

  18. 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.

  19. 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...

  20. 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...

  1. 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

  2. Catalytic reforming feed characterisation technique

    Energy Technology Data Exchange (ETDEWEB)

    Larraz Mora, R.; Arvelo Alvarez, R. [Univ. of La Laguna, Chemical Engineering Dept., La Laguna (Spain)


    The catalytic reforming of naphtha is one of the major refinery processes, designed to increase the octane number of naphtha or to produce aromatics. The naphtha used as catalytic reformer feedstock usually contains a mixture of paraffins, naphthenes, and aromatics in the carbon number range C{sub 6} to C{sub 10}. The detailed chemical composition of the feed is necessary to predict the aromatics and hydrogen production as well as the operation severity. The analysis of feed naphtha is usually reported in terms of its ASTM distillation curve and API or specific gravity. Since reforming reactions are described in terms of lumped chemical species (paraffins, naphthenes and aromatics), a feed characterisation technique should be useful in order to predict reforming operating conditions and detect feed quality changes. Unfortunately online analyzer applications as cromatography or recently introduced naphtha NMR [1] are scarce in most of refineries. This work proposes an algorithmic characterisation method focusing on its main steps description. The method could help on the subjects previously described, finally a calculation example is shown. (orig.)

  3. 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.

  4. 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.

  5. Modelling the spectroscopic behaviour of hot molecules (United States)

    Tennyson, Jonathan


    At elevated temperatures the molecules absorb and emit light in a very complicated fashion which is hard to characterise on the basis of laboraroty measurement. Computed line lists of molecule transitions therefore provide a vital input for models of hot atmospheres. I will describe the calculation and use of such line lists including the BT2 water line list [1], which contains some 500 million distinct rotation-vibration transitions. This linelist proved crucial in the detection of water in extrasolar planet HD189733b and has been used extensively in atmospheric modelling. Illustrations will be given at the meeting. A new linelist for the ammonia molecule has just been completed [2] which shows that standard compilations for this molecule need to be improved. Progress on a more extensive linelist for hot ammonia and linelists for other molecules will be discussed at the meeting. [1] R.J. Barber, J. Tennyson, G.J. Harris and R.N. Tolchenov, Mon. Not. R. Astr. Soc., 368, 1087-1094 (2006) [2] S.N. Yurchenko, R.J. Barber, A. Yachmenev, W. Theil, P. Jensen and J. Tennyson, J. Phys. Chem. A, 113, 11845-11855 (2009).

  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. 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...

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  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. 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.

  17. 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.

  18. Characterisation of wood combustion ashes

    DEFF Research Database (Denmark)

    Maresca, Alberto

    for their composition and leaching properties. Despite the relatively large variations in the contents of nutrients and trace metals, the overall levels were comparable to typical ranges reported in the literature for other wood combustion ashes, as well as with regards to leaching. In general, the composition......The combustion of wood chips and wood pellets for the production of renewable energy in Denmark increased from 5.7 PJ to 16 PJ during the period 2000-2015, and further increases are expected to occur within the coming years. In 2012, about 22,300 tonnes of wood ashes were generated in Denmark....... Currently, these ashes are mainly landfilled, despite Danish legislation allowing their application onto forest and agricultural soils for fertilising and/or liming purposes. During this PhD work, 16 wood ash samples generated at ten different Danish combustion plants were collected and characterised...

  19. Characterisation of TRISO fuel particles

    Energy Technology Data Exchange (ETDEWEB)

    Lopez H, E. [IPN, Centro de Investigacion y de Estudios Avanzados, Unidad Saltillo, Carretera Saltillo-Monterrey Km 13.5, 25900 Ramos Arizpe, Coahuila (Mexico); Yang, D., E-mail: [The Academy of Armoured Forces Engineering, Science and Technology on Remanufacturing Laboratory, 100072 Beijing (China)


    The TRISO (tri structural isotropic) coated fuel particle is a key component contributing to the inherent safety of the High Temperature Reactor. A uranium kernel is coated with three layers of pyrolytic carbon and one of silicon carbide. The purpose of these coatings is to work as a miniature fission product containment vessel capable of enclosing all important radio nuclei under normal and off-normal reactor operating conditions. Due to the importance of these coatings, is of great interest to establish characterisation techniques capable of providing a detailed description of their microstructure and physical properties. Here we describe the use of Raman spectroscopy and two modulator generalised ellipsometry to study the anisotropy and thermal conductivity of pyrolytic carbon coatings, as well as the stoichiometry of the silicon carbide coatings and fibres. (Author)

  20. [Histological, biochemical and spectroscopic changes of articular cartilage in osteoarthritis: is there a chance for spectroscopic evaluation?]. (United States)

    Pester, J K; Stumpfe, S T; Steinert, S; Marintschev, I; Plettenberg, H K; Aurich, M; Hofmann, G O


    Non-destructive techniques for the detection and classification of pathological changes of cartilage in the early stages of osteoarthritis are required for arthroscopic and open surgery of joints. Biochemical and histological changes in cartilage with different degrees of destruction were analysed and correlated to changes in the spectroscopic characteristics of cartilage. 24 patients (n = 25 knees) with severely destructed knee joints received total knee replacement. The cartilage of the resected joints was classified according to the ICRS system. Defined cartilage specimens were investigated spectroscopically employing NIRS (near-infrared spectroscopy). In the following the cartilage specimens were harvested to determine the content of proteoglycan (GAG) and hydroxyproline (HP) as an essential part of collagen. Histological evaluation of the Mankin score and Otte score was performed using haematoxylin/eosin and safranin-O staining. Spearman's rank correlation coefficient was used to characterise links between the parameters investigated. We found significant correlations between spectroscopic, histological and biochemical characteristics. NIRS corresponded to the content of GAG (ρ = 0.58) and HP (ρ = 0.59), as well as to the Mankin (ρ = 0.55) and Otte (ρ = 0.5) scores. Furthermore, the ICRS classification correlated with histological evaluation (Mankin score ρ = 0.725 and Otte score ρ = 0.736), as to be expected. Characteristic cartilage changes in different degrees of osteoarthritis can be detected and evaluated by the spectroscopic method NIRS as a non-destructive technique. However, the quality of this technical evaluation cannot compete with biochemical and histological analysis. Georg Thieme Verlag KG Stuttgart · New York.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. Characterisation of wastewater for modelling of wastewater ...

    African Journals Online (AJOL)

    Bio-process modelling is increasingly used in design, modification and troubleshooting of wastewater treatment plants. (WWTPs). Characterisation of the influent wastewater to a WWTP is an important part of developing such a model. The characterisation required for modelling is more detailed than that routinely employed ...

  7. Characterisation of wastewater for modelling of wastewater ...

    African Journals Online (AJOL)

    Bio-process modelling is increasingly used in design, modification and troubleshooting of wastewater treatment plants (WWTPs). Characterisation of the influent wastewater to a WWTP is an important part of developing such a model. The characterisation required for modelling is more detailed than that routinely employed ...

  8. Shock reliability enhancement for MEMS vibration energy harvesters with nonlinear air damping as a soft stopper (United States)

    Chen, Shao-Tuan; Du, Sijun; Arroyo, Emmanuelle; Jia, Yu; Seshia, Ashwin


    This paper presents a novel application of utilising nonlinear air damping as a soft mechanical stopper to increase the shock reliability for microelectromechanical systems (MEMS) vibration energy harvesters. The theoretical framework for nonlinear air damping is constructed for MEMS vibration energy harvesters operating in different air pressure levels, and characterisation experiments are conducted to establish the relationship between air pressure and nonlinear air damping coefficient for rectangular cantilever MEMS micro cantilevers with different proof masses. Design guidelines on choosing the optimal air pressure level for different MEMS vibration energy harvesters based on the trade-off between harvestable energy and the device robustness are presented, and random excitation experiments are performed to verify the robustness of MEMS vibration energy harvesters with nonlinear air damping as soft stoppers to limit the maximum deflection distance and increase the shock reliability of the device.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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)

  16. 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...

  17. 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.

  18. Dipyrrinphenol-Mn(III) complex: synthesis, electrochemistry, spectroscopic characterisation and reactivity. (United States)

    El Ghachtouli, Sanae; Wójcik, Karolina; Copey, Laurent; Szydlo, Florence; Framery, Eric; Goux-Henry, Catherine; Billon, Laurianne; Charlot, Marie-France; Guillot, Régis; Andrioletti, Bruno; Aukauloo, Ally


    Herein, we report the manganese complex with a novel trianionic ligand, the pentafluorophenyldipyrrinphenol ligand DPPH(3). The X-ray crystal structure reveals that the Mn(III) complex exists in a dimeric form in the solid state. Electrochemical studies indicate two quasi-reversible one electron oxidation processes. EPR data on the one electron oxidised species in solution support the formation of a monuclear Mn complex with an S = 3/2 spin system. Preliminary studies towards epoxidation reactions were tested in the presence of iodosylbenzene (PhIO) and are in favour of an oxygen-atom-transfer (OAT) reaction catalyzed by the Mn(III) complex. This journal is © The Royal Society of Chemistry 2011

  19. Microscopic and Spectroscopic Characterisation of Waterlogged Archaeological Softwood from Anoxic Environments

    DEFF Research Database (Denmark)

    Pedersen, Nanna Bjerregaard

    Confocal Raman imaging, UV-microspectrophotometry, light microscopy, transmission electron microscopy, compositional analysis, and ATR-FTIR spectroscopy has been applied to waterlogged archaeological Norway spruce [Picea abies (L.) Karst] and Scots pine [Pinus sylvestris L.] retrieved from anoxic...

  20. Characterisation of prehnite by EPMA, Mössbauer, optical absorption and EPR spectroscopic methods. (United States)

    Reddy, N C Gangi; Fayazyddin, S Md; Reddy, R Rama Subba; Reddy, G Siva; Reddy, S Lakshmi; Rao, P Sambasiva; Reddy, B Jagannatha


    A sample of prehnite from Rayalaseema zone of Andhra Pradesh, India containing about 2.565 wt.% Fe(2)O(3) is used in the present work. The mineral has been characterized by EPMA, optical absorption, EPR, NIR and Mössbauer techniques. Mössbauer studies confirm the presence of iron as an impurity in two sites. An EPR study on powder sample confirm the presence of Fe(III) impurity in the mineral. Optical absorption spectrum also indicates that Fe(III) impurity is present in two sites with octahedral structure. NIR results are due to water fundamentals.

  1. Characterisation and evaluation of pharmaceutical solvates of Atorvastatin calcium by thermoanalytical and spectroscopic studies

    Directory of Open Access Journals (Sweden)

    Chadha Renu


    Full Text Available Abstract Background Atorvastatin calcium (ATC, an anti-lipid biopharmaceutical class II drug, is widely prescribed as a cholesterol-lowering agent and is presently the world’s best-selling medicine. A large number of crystalline forms of ATC have been published in patents. A variety of solid forms may give rise to different physical properties. Therefore, the discovery of new forms of this unusual molecule, ATC, may still provide an opportunity for further improvement of advantageous properties. Results In the present work, eight new solvates (Solvate I-VIII have been discovered by recrystallization method. Thermal behaviour of ATC and its solvates studied by DSC and TGA indicate similar pattern suggesting similar mode of entrapment of solvent molecules. The type of solvent present in the crystal lattice of the solvates is identified by GC-MS analysis and the stoichiometric ratio of the solvents is confirmed by 1HNMR. The high positive value of binding energy determined from thermochemical parameters indicates deep inclusion of the solvent molecules into the host cavity. The XRPD patterns point towards the differences in their crystallanity, however, after desolvation solvate II, III, IV, V and VIII transform to isostructral amorphous desolvated solvates. The order of crystallinity was confirmed by solution calorimetric technique as the enthalpy of solution is an indirect measure of lattice energy. All the solvates behaved endothermically following the order solvate-VIII (1-butanol solvate 13CP/MAS NMR spectral changes. Conclusions Aqueous solubility of solvate-VIII was found to be maximum, however, solvate-I and VIII showed better reduction in total cholesterol and triglyceride levels as compared to atorvastatin against triton-induced dyslipidemia.

  2. Analytical Raman spectroscopic discrimination between yellow pigments of the Renaissance (United States)

    Edwards, Howell G. M.


    The Renaissance represented a major advance in painting techniques, subject matter, artistic style and the use of pigments and pigment mixtures. However, most pigments in general use were still mineral-based as most organic dyes were believed to be fugitive; the historical study of artists' palettes and recipes has assumed importance for the attribution of art works to the Renaissance period. Although the application of diagnostic elemental and molecular spectroscopic techniques play vital and complementary roles in the analysis of art works, elemental techniques alone cannot definitively provide the data needed for pigment identification. The advantages and limitations of Raman spectroscopy for the definitive diagnostic characterisation of yellow pigments that were in use during the Renaissance is demonstrated here in consideration of heavy metal oxides and sulphides; these data will be compared with those obtained from analyses of synthetic yellow pigments that were available during the eighteenth and nineteenth Centuries which could have been used in unrecorded restorations of Renaissance paintings.

  3. 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;

  4. 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.

  6. 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...

  7. 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.

  8. 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

  9. 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).

  10. 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.

  11. 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...

  12. Characterisation of nanomaterial hydrophobicity using engineered surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Desmet, Cloé; Valsesia, Andrea; Oddo, Arianna; Ceccone, Giacomo; Spampinato, Valentina; Rossi, François; Colpo, Pascal, E-mail: [Directorate Health, Consumer and Reference Materials, Consumer Products Safety Unit (Italy)


    Characterisation of engineered nanomaterials (NMs) is of outmost importance for the assessment of the potential risks arising from their extensive use. NMs display indeed a large variety of physico-chemical properties that drastically affect their interaction with biological systems. Among them, hydrophobicity is an important property that is nevertheless only slightly covered by the current physico-chemical characterisation techniques. In this work, we developed a method for the direct characterisation of NM hydrophobicity. The determination of the nanomaterial hydrophobic character is carried out by the direct measurement of the affinity of the NMs for different collectors. Each collector is an engineered surface designed in order to present specific surface charge and hydrophobicity degrees. Being thus characterised by a combination of surface energy components, the collectors enable the NM immobilisation with surface coverage in relation to their hydrophobicity. The experimental results are explained by using the extended DLVO theory, which takes into account the hydrophobic forces acting between NMs and collectors.

  13. Characterisation and concentration profile of aluminium during ...

    African Journals Online (AJOL)

    Characterisation and concentration profile of aluminium during drinking-water treatment. ... at a surface water treatment plant (Buffalo Pound Water Treatment Plant ... Seasonal evaluations of Al at BPWTP showed that raw lake water total ...

  14. molecular characterisation and antimicrobial resistance patterns

    African Journals Online (AJOL)


    Mar 3, 2013 ... MOLECULAR CHARACTERISATION AND ANTIMICROBIAL RESISTANCE PATTERNS OF ESCHERICHIA COLI. ISOLATES FROM ...... Sons, NY, USA. 21. CLSI. Performance Standards for Antimicrobial. Susceptibility Testing; Twentieth Informational. Supplement. CLSI document M100-S20; Wayne, PA:.

  15. Molecular weight characterisation of synthetic polymers

    CERN Document Server

    Holding, Steve R


    The report comprises a state-of-the-art overview of the subject of molecular weight characterisation, supported by an extensive, indexed bibliography. The bibliography contains over 400 references and abstracts, compiled from the Polymer Library.

  16. 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 ...

  17. 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.

  18. 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...

  19. 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.

  20. 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.

  1. 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).

  2. 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.

  3. 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.

  4. 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

  5. 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....

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. Vibration training improves balance in unstable ankles. (United States)

    Cloak, R; Nevill, A M; Clarke, F; Day, S; Wyon, M A


    Functional ankle instability (FAI) is a common condition following ankle injury characterised by increased risk of injury. Ankle sprains are a common acute form of injury suffered in dancing and loss of balance can affect not only risk of injury risk but also performance aesthetics. Whole body vibration training (WBVT) is a new rehabilitation method that has been linked with improving balance and muscle function. 38 female dancers with self reported unilateral FAI were randomly assigned in 2 groups: WBVT and control. Absolute centre of mass (COM) distribution during single leg stance, SEBT normalised research distances and Peroneus longus mean power frequency (f(med)) where measured pre and post 6-week intervention. There was a significant improvement in COM distribution over the 6 weeks from 1.05 ± 0.57 to 0.33 ± 0.42 cm² (Ptraining intervention. There was no evidence of improvement in peroneus longus (f(med)) over time (P=0.915) in either group. WBVT improved static balance and SEBT scores amongst dancers exhibiting ankle instability but did not affect peroneus longus muscle fatigue. © Georg Thieme Verlag KG Stuttgart · New York.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. Impedimetric method for physiologically characterisation of fungi

    DEFF Research Database (Denmark)

    Nielsen, Per Væggemose; Petersen, Karina


    temperatures, pH, water activity and atmosphere composition. Nevertheless is it important information in ecophysiological studies, where the growth potential by fungi are related to composition and storage of food. It is therefore of great interest to device a rapid method for characterisation of fungi......-3 (bioMèrieux, UK). Experiments were carried out as a factorial design, studying the effect of temperature, pH and sodium chloride on growth. All data analysis were performed using Partial Least Square analysis (PLS).Good correlation between growth characterisation (growth rate, lag phase and generation...... on incubating temperature and media composition. This result shows that impedimetri may be used as a rapid alternative to traditional physiological characterisation of fungi....

  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. Mass spectrometry for the characterisation of nanoparticles. (United States)

    Montoro Bustos, Antonio R; Ruiz Encinar, Jorge; Sanz-Medel, Alfredo


    Mass spectrometry (MS) has gained much importance in recent years as a powerful tool for reliable analytical characterisation of nanoparticles (NPs). The outstanding capabilities of different MS-based techniques including elemental and molecular detection and their coupling with different separation techniques and mechanisms are outlined herein. Examples of highly valuable elemental and molecular information for a more complete characterisation of NPs are given. Some selected applications illustrate the analytical potential of MS for NP sizing and quantitative assessment of the size distribution as well.

  4. 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.

  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. Characterisation of random Gaussian and non-Gaussian stress processes in terms of extreme responses

    Directory of Open Access Journals (Sweden)

    Colin Bruno


    Full Text Available In the field of military land vehicles, random vibration processes generated by all-terrain wheeled vehicles in motion are not classical stochastic processes with a stationary and Gaussian nature. Non-stationarity of processes induced by the variability of the vehicle speed does not form a major difficulty because the designer can have good control over the vehicle speed by characterising the histogram of instantaneous speed of the vehicle during an operational situation. Beyond this non-stationarity problem, the hard point clearly lies in the fact that the random processes are not Gaussian and are generated mainly by the non-linear behaviour of the undercarriage and the strong occurrence of shocks generated by roughness of the terrain. This non-Gaussian nature is expressed particularly by very high flattening levels that can affect the design of structures under extreme stresses conventionally acquired by spectral approaches, inherent to Gaussian processes and based essentially on spectral moments of stress processes. Due to these technical considerations, techniques for characterisation of random excitation processes generated by this type of carrier need to be changed, by proposing innovative characterisation methods based on time domain approaches as described in the body of the text rather than spectral domain approaches.

  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. Dynamic and Acoustic Characterisation of Automotive Wheels

    Directory of Open Access Journals (Sweden)

    Francesca Curà


    Full Text Available The subject of this paper is the dynamic and acoustic characterisation of an automotive wheel. In particular, an experimental research activity previously performed by the authors about the dynamic behaviour of automotive wheels has been extended to the acoustic field.

  18. Phenotypic characterisation and molecular polymorphism of ...

    African Journals Online (AJOL)

    The study of the phenotypic characterisation and molecular polymorphism of local chicken populations was carried out in Benin on 326 chickens of the Forest ecological area and 316 of the Savannah ecological area, all were 7 months old at least. The collection of blood for the molecular typing was achieved on 121 ...

  19. Characterisation of childhood and adolescence accidental fatalities ...

    African Journals Online (AJOL)

    Background: Accidental death in childhood and adolescence is posing a public health problem in Nigeria, as most of these deaths were not caused by the victims. There is need to research into the pattern and circumstances surrounding the death. Aim: To characterise and study accidental deaths in childhood and ...

  20. Characterising Castrate Tolerant Prostate Cancer Cells




    Prostate cancer is a prevalent disease in aging males. This thesis explores prostate cancer cells that escape current therapy and give rise to end-stage disease. Using sophisticated experimental approaches, this important cancer cell population was identified and characterised in human prostate cancer tissues.  Our discoveries will eventually lead to improved cancer treatments for men with prostate cancer.

  1. Characterising and modelling extended conducted electromagnetic emission

    CSIR Research Space (South Africa)

    Grobler, Inus


    Full Text Available to reduce conducted EMI, such as phase dithering, were also analysed. Circuit layout high frequency effects as well as high frequency impedances of the power components were characterised. At first, a trapezoidal noise source and lumped element noise path...

  2. Modelling and characterisation of transistors | Akande | Global ...

    African Journals Online (AJOL)

    Models and characterisation of active devices that control the flow of energy operating within and outside the active region of the operating domain are presented. Specifically, the incremental charge carrier and Ebers Moll models of the bipolar junction transistor are presented and the parameters of electrical behaviour of ...

  3. Phenotypic characterisation and molecular polymorphism of ...

    African Journals Online (AJOL)



    Jan 18, 2010 ... The study of the phenotypic characterisation and molecular polymorphism of local chicken populations was carried out in Benin on 326 chickens of the Forest ecological area and 316 of the Savannah ecological area, all were 7 months old at least. The collection of blood for the molecular typing was.

  4. Characterisation of fracture network and groundwater preferential ...

    African Journals Online (AJOL)

    Characterisation of fractured rocks and evaluation of fracture connectivity are essential for the study of subsurface flow and transport in fractured rock aquifers. In this study, we use a new method to present fracture networks and analyse the connectivity of the fractures, based on the technique of randomly-generated ...

  5. Agromorphological characterisation of Gboma eggplant, an ...

    African Journals Online (AJOL)

    Gboma (Solanum macrocarpon L.) is an important leafy and fruit vegetable in Ghana. Despite its nutritional and medicinal properties, and consumption by many ethnic groups in the country, the crop is underdeveloped. The objective of this study was to characterise diversity among local landraces of Solanum macrocarpon ...

  6. Characterisation of nanomaterial hydrophobicity using engineered surfaces. (United States)

    Desmet, Cloé; Valsesia, Andrea; Oddo, Arianna; Ceccone, Giacomo; Spampinato, Valentina; Rossi, François; Colpo, Pascal


    Characterisation of engineered nanomaterials (NMs) is of outmost importance for the assessment of the potential risks arising from their extensive use. NMs display indeed a large variety of physico-chemical properties that drastically affect their interaction with biological systems. Among them, hydrophobicity is an important property that is nevertheless only slightly covered by the current physico-chemical characterisation techniques. In this work, we developed a method for the direct characterisation of NM hydrophobicity. The determination of the nanomaterial hydrophobic character is carried out by the direct measurement of the affinity of the NMs for different collectors. Each collector is an engineered surface designed in order to present specific surface charge and hydrophobicity degrees. Being thus characterised by a combination of surface energy components, the collectors enable the NM immobilisation with surface coverage in relation to their hydrophobicity. The experimental results are explained by using the extended DLVO theory, which takes into account the hydrophobic forces acting between NMs and collectors. Graphical abstractDetermination of hydrophobicity character of nanomaterials by measuring their affinity to engineered surfaces.

  7. Hydrodynamic characterisation of ventricular assist devices

    NARCIS (Netherlands)

    Vandenberghe, S; Segers, P; Meyns, B; Verdonck, P

    A new mock circulatory system (MCS) was designed to evaluate and characterise the hydraulic performance of ventricular assist devices (VADs). The MCS consists of a preload section and a multipurpose afterload section, with an adjustable compliance chamber (C) and peripheral resistor (Rd as principal

  8. Characterisation and concentration profile of aluminium during ...

    African Journals Online (AJOL)

    An aluminium(Al) characterisation study was conducted at a surface water treatment plant (Buffalo Pound Water Treatment Plant (BPWTP) in Moose Jaw, Saskatchewan, Canada) to understand better the effect of alum coagulant on various Al fractions. The raw water source for BPWTP is Buffalo Pound Lake water. The Al ...

  9. Identification and Characterisation of a Proteasome -

    DEFF Research Database (Denmark)

    Andersen, Katrine Mølgaard

    is responsible for the degradation of most intracellular proteins. To sustain its function, the proteasome is supported by a still increasing number of interacting proteins or co-factors. In the work presented here, two new proteasome interacting proteins are identified and characterised in humans...

  10. Production, characterisation and flocculation mechanism of ...

    African Journals Online (AJOL)

    Sidney Tsolanku ST. Maliehe


    Sep 30, 2016 ... Bioflocculant from marine Bacillus pumilus JX860616 was characterised and its flocculation mechanism determined. The bacterium was identified by 16S rRNA and the bioflocculant was obtained through solvent extraction after optimum medium composition and culture conditions were established. The.

  11. Calibration and characterisation of imaging spectrographs

    NARCIS (Netherlands)

    Polder, G.; Young, I.T.


    Spectrograph-based spectral imaging systems provide images with a large number of contiguous spectral channels per pixel. This paper describes the calibration and characterisation of such systems. The relation between pixel position and measured wavelength has been determined using three different

  12. Chemical characterisation of zircon-cadmium sulfoselenide ceramic pigments; Caracterizacion quimica de pigmentos ceramicos a base de sulfoseleniuro de cadmio

    Energy Technology Data Exchange (ETDEWEB)

    Gazulla Barreda, M. F.; Rodrigo Edo, M.; Blasco Roca, E.; Orduna Cordero, M.


    The present paper addresses the development of a methodology that allows the complete chemical characterisation of zircon cadmium sulfoselenide ceramic pigments including minor and major elements. To develop the methodology, five zircon-cadmium sulfoselenide pigments with different hues were selected, studying the different measurement process steps, from sample preparation to the optimisation of the measurement of the different components of the pigments by spectroscopic techniques (WD-XRF and elemental analysis by combustion and IR detection). The chemical characterisation method developed was validated with synthetic standards prepared from the mixture of certified reference materials and pure oxides because no certified referenced materials of this type of pigments were commercially available. The developed method can be used for a complete chemical characterization of zircon-cadmium sulfoselenide ceramic pigments with a very low uncertainty for all the elements analysed. (Author)

  13. 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.

  14. Towards a correlative approach for characterising single virus particles by transmission electron microscopy and nanoscale Raman spectroscopy. (United States)

    Hermelink, A; Naumann, D; Piesker, J; Lasch, P; Laue, M; Hermann, P


    The morphology and structure of biological nanoparticles, such as viruses, can be efficiently analysed by transmission electron microscopy (TEM). To chemically characterise such nanoparticles in heterogeneous samples at the single particle level, we suggest tip-enhanced Raman spectroscopy (TERS) as a correlative method. Here we describe a TERS-compatible staining procedure for TEM which involves sample pre-scanning by TEM imaging, nanoparticle relocalisation by atomic force microscopy (AFM) followed by spectroscopic characterization of the virus nanoparticles using TERS. First successful correlative measurements are demonstrated on tobacco mosaic virus particles deposited on silicon-based TEM sample supports. In addition, the advantages and problems of this methodology are discussed.

  15. Vanadium(II)-diamine complexes: synthesis, UV-Visible, infrared, thermogravimetry, magnetochemistry and INDO/S characterisation


    Niedwieski Antonio C.; Hitchcock Peter B.; Motta Neto Joaquim D. da; Wypych Fernando; Leigh G. Jeffery; Nunes Fábio S


    The synthesis, spectroscopic characterisation and reactivity of a series of vanadium(II) complexes, [VCl2(diamine)2] (diamine = dmeda: N,N'-dimethylethane-1,2-diamine, deeda: N,N'diethylethane-1,2-diamine, tmeda: N,N,N',N'-tetramethylethane-1,2-diamine, dieda: N,N'diisopropylethane-1,2-diamine, teeda: N,N,N',N'-tetraethylethane-1,2-diamine, dtbeda: N,N'-ditert-butylethane-1,2-diamine and dfeda: N,N'-diphenylethane-1,2-diamine) are reported. Some of these complexes can be converted into the tr...

  16. Aerobic synthetic approach and characterisation of some acetylide-thiourea derivatives for the detection of carbon monoxide (CO) gas (United States)

    Daud, Adibah Izzati; Khairul, Wan M.; Mohamed Zuki, Hafiza; Kubulat, K.


    Novel acetylide-thiourea systems (PAT, EBT, and ETT), that possess both withdrawing and donating system properties were successfully synthesised with good yield (64-72%) and were characterised via several spectroscopic and analytical techniques. In turn, all synthesised derivatives were deposited onto glass substrates by dip-coating, and then their responses towards CO exposure were evaluated via UV-visible spectroscopy to identify their thin-film sensitivity towards CO. Theoretical studies using Gaussian 09 analysis were used to determine the relationship between the experimental and theoretical analyses of the molecules. The data revealed that acetylide-thiourea derivatives exhibit great potential for the detection of CO.

  17. 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.

  18. 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.

  19. 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...

  20. 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.

  1. 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.

  2. Hydrothermal synthesis and characterisation of BIS (4 ...

    African Journals Online (AJOL)

    ... of Infrared and UV- visible spectroscopy. The complexes show broad band absorption in the region 3760 – 3765.71 cm-1 due to the symmetric stretching vibration of the co-ordinated water molecule. Keywords: Hydrothermal reaction, metalloligand, parahydroxybenzaldehyde, para-phenylenediamine, zinc phosphate.

  3. Modelling, fabrication and characterisation of THz fractal meta-materials

    DEFF Research Database (Denmark)

    Xiao, S.; Zhou, L.; Malureanu, Radu


    We present theoretical predictions, fabrication procedure and characterisation results of fractal metamaterials for the THz frequency range. The characterisation results match well the predicted response thus validating both the fabrication procedure as well as the simulation one. Such systems show...

  4. 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.

  5. 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

  6. Effects of whole-body vibration training in patients with multiple sclerosis: A systematic review. (United States)

    Castillo-Bueno, I; Ramos-Campo, D J; Rubio-Arias, J A


    Multiple sclerosis (MS) is an autoimmune inflammatory disease of the central nervous system. MS is characterised by nerve demyelination that can alter nerve transmission and lead to such symptoms as fatigue, muscle weakness, and impaired motor function. There are 47 000 people with MS in Spain. Vibration training can be an effective and complementary alternative to traditional exercise to treat patients with MS. The aim of this study was to analyse the effectiveness of vibration training programmes in patients with MS. We searched 5 electronic databases (PubMed, SPORTDiscus, SciELO, Lilacs, IBECS, and ISI Web of Knowledge) in August 2015. By using a set of keywords, we found studies linking vibration training and MS and included randomised controlled trials that applied vibration training to patients with MS. Our search yielded 71 studies. Only 9 of them were included after removing duplicate studies and those which were not relevant according to our selection criteria. These studies obtained different outcomes. Some studies found improvements in muscle strength, functional capacity, coordination, resistance, balance, and some areas of MSSS-88. However, we identified limitations in some of these studies and there are still few publications on vibration training and multiple sclerosis to ensure training effectiveness. Copyright © 2016 Sociedad Española de Neurología. Publicado por Elsevier España, S.L.U. All rights reserved.

  7. 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.

  8. Characterisation and functionality of inhalation anhydrous lactose. (United States)

    Pitchayajittipong, Chonladda; Price, Robert; Shur, Jagdeep; Kaerger, J Sebastian; Edge, Stephen


    The relationships between the physicochemical properties and functionality in dry powder inhaler (DPI) performance was investigated for inhalation grade anhydrous lactose and compared to monohydrate grades. The excipients were characterised using a range of techniques including particle size analysis, moisture sorption and powder rheometry. The inhalation anhydrous lactose grades were readily characterisable. The aerosolisation performance of capsule based DPI formulations containing budesonide (200microg) and different grades of lactose evaluated using inertial impaction measurements produced fine particle doses of budesonide ranging from 24 to 49microg. There were no apparent relationships between aerosolisation performance and excipient characteristics, such as particle size and powder density. However, formulations containing lactose grades which exhibit higher powder fluidisation energy values resulted in higher fine particle doses of budesonide. Copyright 2010 Elsevier B.V. All rights reserved.

  9. Material characterisation of nanowires with intrinsic stress (United States)

    Mills, S.; Sader, J. E.; Boland, J. J.


    When fabricating nanowires (NWs) in a doubly-clamped beam configuration it is possible for a residual axial stress to be generated. Here, we show that material characterisation of metal and semiconductor NWs subjected to residual axial stress can be problematic. Benchmark measurements of the Young’s modulus of NWs are performed by sectioning a doubly-clamped NW into two cantilevered wires, eliminating residual axial stress. Use of models for doubly-clamped beams that incorporate the effects of residual stress are found to lead to ambiguity in the extracted Young’s modulus as a function of displacement fit range, even for NWs with no residual stress. This is due to coupling of bending and axial stress effects at small displacements, and the limited displacement range of force curves prior to fracture or plastic deformation. This study highlights the importance of fabricating metal and semiconductor NWs that exhibit little or no residual axial stress for materials characterisation.

  10. 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...

  11. 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

  12. 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.

  13. Isolation, characterisation, and antioxidant activities of flavonoids from chufa (Eleocharis tuberosa) peels. (United States)

    Luo, Yanghe; Li, Xingren; He, Juan; Su, Jia; Peng, Liyan; Wu, Xingde; Du, Runan; Zhao, Qinshi


    In this paper, chufa peels (Eleocharis tuberosa) were researched for the flavonoid profile for the first time. Twenty flavonoids were isolated and identified, including six new ones, named eleocharins A-F (1-6). Their structures were characterised by spectroscopic methods and compared with published data. The antioxidant activity of the acetone extract, EtOAc fraction, and nBuOH fraction of chufa peels as well as the isolated flavonoids were assessed by 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical bioassay. The results showed that chufa peels can be regarded as an excellent source of natural antioxidants (mainly flavonoids) and a good additive in the beverage and canning. Copyright © 2014 Elsevier Ltd. All rights reserved.

  14. Electronic cigarettes: product characterisation and design considerations


    Brown, Christopher J.; Cheng, James M


    Objective To review the available evidence regarding electronic cigarette (e-cigarette) product characterisation and design features in order to understand their potential impact on individual users and on public health. Methods Systematic literature searches in 10 reference databases were conducted through October 2013. A total of 14 articles and documents and 16 patents were included in this analysis. Results Numerous disposable and reusable e-cigarette product options exist, representing w...

  15. Applied synthesis and characterisation of nanoparticles


    J. C. Bear


    This thesis covers three areas of development of nanomaterials synthesis; namely the synthesis of superhydrophobic polymer-nanoparticle composites (chapter 3), the synthesis of doped quantum dots for catalysis and photoluminescence enhancement (chapter 4) and the synthesis of magnetic iron oxide nanoparticles from inexpensive, readily available reagents (chapter 5). Details of characterisation and analytical techniques and synthetic methods used are given in chapter 2, and the thesis summaris...

  16. 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.


    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

  19. Characterisation of rollator use using inertial sensors. (United States)

    Cheng, Tsu-Jui; Kenney, Laurence; Amor, James David; Thies, Sibylle Brunhilde; Costamagna, Eleonora; James, Christopher; Holloway, Catherine


    The use of walking aids is prevalent among older people and people with mobility impairment. Rollators are designed to support outdoor mobility and require the user to negotiate curbs and slopes in the urban environment. Despite the prevalence of rollators, analysis of their use outside of controlled environments has received relatively little attention. This Letter reports on an initial study to characterise rollator movement. An inertial measurement unit (IMU) was used to measure the motion of the rollator and analytical approaches were developed to extract features characterising the rollator movement, properties of the surface and push events. The analytics were tested in two situations: first, a healthy participant used a rollator in a laboratory using a motion capture system to obtain ground truth. Second, the IMU was used to measure the movement of a rollator being used by a user with multiple sclerosis on a flat surface, cross-slope, up and down slopes and up and down a step. The results showed that surface inclination and distance travelled measured by the IMU have close approximation to the results from ground truth; therefore, demonstrating the potential for IMU-derived metrics to characterise rollator movement and user's pushing style in the outdoor environment.

  20. 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.

  1. 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.

  2. 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."

  3. Abstract: Stoichiometry, Vibrational Modes and Structures of Molten Nb2O5-K2S2O7 Mixtures

    DEFF Research Database (Denmark)

    Boghosian, S.; Borup, F.; Berg, Rolf W.


    High temperature Raman spectroscopy is used tostudy the vibrational modes and structures of the Nb205-K2S207(0 stoichiometry are performed...... in order to characterise the complex(es) formed. The determination of stoichiometry is done following a general procedure which is based on a simple formalism correlating measurements of relative Raman band intensities with the stoichiometry of solutes in molten salt solvents....

  4. 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.

  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. Analytical Raman spectroscopic discrimination between yellow pigments of the Renaissance. (United States)

    Edwards, Howell G M


    The Renaissance represented a major advance in painting techniques, subject matter, artistic style and the use of pigments and pigment mixtures. However, most pigments in general use were still mineral-based as most organic dyes were believed to be fugitive; the historical study of artists' palettes and recipes has assumed importance for the attribution of art works to the Renaissance period. Although the application of diagnostic elemental and molecular spectroscopic techniques play vital and complementary roles in the analysis of art works, elemental techniques alone cannot definitively provide the data needed for pigment identification. The advantages and limitations of Raman spectroscopy for the definitive diagnostic characterisation of yellow pigments that were in use during the Renaissance is demonstrated here in consideration of heavy metal oxides and sulphides; these data will be compared with those obtained from analyses of synthetic yellow pigments that were available during the eighteenth and nineteenth Centuries which could have been used in unrecorded restorations of Renaissance paintings. Copyright © 2011 Elsevier B.V. All rights reserved.

  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. Experimental and theoretical investigation of the spectroscopic and electronic properties of pyrazolyl ligands. (United States)

    Adeniyi, Adebayo A; Ajibade, Peter A


    The electronic and spectroscopic properties of seven pyrazole derivatives are presented in order to give a clear understanding of their distinguishing features. Four out of the seven ligands are synthesised and are also characterised experimentally. A very high correlation was observed between the experimental and the theoretical IR, (1)H NMR and (13)C NMR, which help in the characterisation of the ligands. The excitation properties computed using the TDDFT shows that most of experimentally observed absorptions of the ligands are predominantly form either the HOMO or HOMO-1 to LUMO or LUMO+1. The characteristic features of the (*)N atoms (i.e. metal available coordinating centre) shows that the carboxylic unit may possibly decrease the metal affinity of the pyrazole unit while the pyridine unit will increase the affinity. The conductivity properties of the seven ligands are found to be in the order of bdmpzpy>bpzpy>bphpza>bdcpzpy>phpz>dcpz. The J-coupling of (*)NN can give an insight into the variation in their bond distance, bond stretch and bond strength in the ligands. Also the atomic properties of the (*)N atoms and their (*)NN bonds can help in the molecular characterisation, differentiation and in prediction of the non-linear optical properties of the ligands as conductive materials. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. 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.).

  18. 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.

  19. 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....

  20. 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...

  1. 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...

  2. 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...

  3. 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...

  4. 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...

  5. 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...

  6. 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...

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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...

  12. 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.

  13. 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.

  14. 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%.

  15. 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.

  16. 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...

  17. 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.

  18. 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...

  19. 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...

  20. 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.

  1. Chemical and physical characterisation of biomass-based pyrolysis oils. Literature view

    Energy Technology Data Exchange (ETDEWEB)

    Fagernaes, L. [VTT Energy, Espoo (Finland). Energy Production Technologies


    Biomass-based pyrolysis oils are complex mixtures of mainly organic compounds and water. The determination of their physical and chemical properties and chemical composition is a challenge for researchers. Characterisation of biomass pyrolysis oils has been studied at many universities in North America and Europe in the 1980s and 1990s. The existing literature on the analytical methods used for these oils is reviewed in this report. For characterising the chemical composition, the bio-oils have first been mainly fractionated into different classes. Solvent extraction and adsorption chromatography are the most general methods used. In adsorption chromatography, the oils have been fractionated into different hydrocarbon and polar fractions. The fractions obtained have been analysed with various chromatographic and spectroscopic methods. Gas chromatography/mass spectrometry (GC/MS) technique is the analytical method most widely used and well adaptable for the fractions. For high-molecular-mass and highly polar compounds liquid chromatographic (LC) techniques as well as infrared (FT-IR) and nuclear magnetic resonance (1H NMR and 13C NMR) spectroscopies are more suitable due to the low volatility of pyrolysis oils. For whole pyrolysis oils, LC techniques, primarily size exclusion chromatography and FT-IR and FT-NMR spectroscopies have proved to be useful methods

  2. Anti-metastatic Semi-synthetic Sulfated Maltotriose C-C Linked Dimers. Synthesis and Characterisation

    Directory of Open Access Journals (Sweden)

    Giangiacomo Torri


    Full Text Available This manuscript describes the preparation and the spectroscopic characterisation of semi-synthetic sulfated maltotriose C-C linked dimers (SMTCs where the natural C-O-C anomeric bond was substituted by one direct central C-C bond. This C-C bond induces conformation and flexibility changes with respect to the usual anomeric bond. SMTCs neutral precursors came from maltotriosyl bromide electroreduction through maltotriosyl radical intermediate dimerisation. The new C-C bond configuration, named for convenience a,a, a,b and b,b as the natural anomeric bond, dictated the statistic ratio formation of three diastereoisomers. They were separated by silica gel flash chromatography followed by semi preparative HPLC chromatography. Each diastereoisomer was exhaustively sulfated to afford the corresponding SMTCs. SMTCs were huge characterised by NMR spectroscopy which provided the sulfation degree, too. a,a and a,b were found quite homogeneous samples with a high degree of sulfation (85–95%. b,b appeared a non-homogeneous sample whose average sulfation degree was evaluated at around 78%. Mass spectroscopy experiments confirmed the sulfation degree range. Some considerations were proposed about SMTCs structure-biological properties.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. [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.

  8. 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.

  9. 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.

  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. X-ray characterisation of nanostructured materials

    DEFF Research Database (Denmark)

    Oddershede, Jette

    ¯brous structure. The study was initiated based on the need for a reliable crystallinity determination from XRPD. It was shown that for future crystallinity determinations a new method based on Rietveld re¯nements should be preferred. If additional in- formation about particle shape, size or size distribution......X-ray powder di®raction (XRPD) is an excellent tool for characterising the bulk structure of crystalline materials. Along with the growing interest in exploiting materials with decreasing particle sizes and increasing number of defects, factors that complicate the traditional interpretation...... using a combination of Debye simulations and param- eterised Principal Component Analysis (PCA)....

  12. Hyphenated analytical techniques for materials characterisation (United States)

    Armstrong, Gordon; Kailas, Lekshmi


    This topical review will provide a survey of the current state of the art in ‘hyphenated’ techniques for characterisation of bulk materials, surface, and interfaces, whereby two or more analytical methods investigating different properties are applied simultaneously to the same sample to better characterise the sample than can be achieved by conducting separate analyses in series using different instruments. It is intended for final year undergraduates and recent graduates, who may have some background knowledge of standard analytical techniques, but are not familiar with ‘hyphenated’ techniques or hybrid instrumentation. The review will begin by defining ‘complementary’, ‘hybrid’ and ‘hyphenated’ techniques, as there is not a broad consensus among analytical scientists as to what each term means. The motivating factors driving increased development of hyphenated analytical methods will also be discussed. This introduction will conclude with a brief discussion of gas chromatography-mass spectroscopy and energy dispersive x-ray analysis in electron microscopy as two examples, in the context that combining complementary techniques for chemical analysis were among the earliest examples of hyphenated characterisation methods. The emphasis of the main review will be on techniques which are sufficiently well-established that the instrumentation is commercially available, to examine physical properties including physical, mechanical, electrical and thermal, in addition to variations in composition, rather than methods solely to identify and quantify chemical species. Therefore, the proposed topical review will address three broad categories of techniques that the reader may expect to encounter in a well-equipped materials characterisation laboratory: microscopy based techniques, scanning probe-based techniques, and thermal analysis based techniques. Examples drawn from recent literature, and a concluding case study, will be used to explain the

  13. Comprehensive soil surface characterisation by RADAR (United States)

    Seeger, Manuel; Gronz, Oliver; Beiske, Joshua


    The characteristics of the soil's surface have been revealed to be extremely relevant for soil surface processes. Texture, aggregates and roughness are interdependent across scales and have a strong influence on infiltration, runoff generation, water flow velocity as well as on particle detachment and transport. They also have shown to be relevant for splash detachment and initialisation of concentrated flow. But these soil surface characteristics are also highly variable during erosive events, and thus, their impact on the processes mentioned above may change. Therefore it is necessary to develop methods for a comprehensive and quantitative characterisation of the soils' surface across scales. Here, we present a first approach using a frequency modulated polarimetric radar to characterise different surfaces (from flat to rough in a scale of cm to dm size of the roughness elements) and of different materials (steel plates as strong reflector, sand [0.5-1 mm], fine [2-4 mm] and coarse [15-30 mm] rock fragments. The radar is a prototype built by IMST GmbH (Kamp-Lintfort, Germany), emitting on the 24 GHz band, allowing for a frequency modulation between 500 and 2500 MHz with variable ramp times. The emission is on a circular clockwise polarisation, whilst it is able to receive both, clockwise and counter-clockwise polarisations. We tested also the dependency of the reflected signals on imaging position and angle, as well as on the different emission parameters, such as amplitude modulation and ramp time. The results show that the angle of acquisition influences clearly the received signal intensity (in both polarisation directions). This implies the need to develop topographical corrections for further applications. In addition we could observe a significant influence of the device position on the results, which implies, on one hand, a high sensitivity relating to the soil's surface, but on the other hand it leads to a high level of uncertainty. The reflection

  14. Tablet surface characterisation by various imaging techniques

    DEFF Research Database (Denmark)

    Seitavuopio, Paulus; Rantanen, Jukka; Yliruusi, Jouko


    The aim of this study was to characterise tablet surfaces using different imaging and roughness analytical techniques including optical microscopy, scanning electron microscopy (SEM), laser profilometry and atomic force microscopy (AFM). The test materials compressed were potassium chloride (KCl......) and sodium chloride (NaCl). It was found that all methods used suggested that the KCl tablets were smoother than the NaCl tablets and higher compression pressure made the tablets smoother. Imaging methods like optical microscopy and SEM can give useful information about the roughness of the sample surface...

  15. 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))).

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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...

  1. 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.

  2. Estimations of non-linearities in structural vibrations of string musical instruments

    CERN Document Server

    Ege, Kerem; Boutillon, Xavier


    Under the excitation of strings, the wooden structure of string instruments is generally assumed to undergo linear vibrations. As an alternative to the direct measurement of the distortion rate at several vibration levels and frequencies, we characterise weak non-linearities by a signal-model approach based on cascade of Hammerstein models. In this approach, in a chain of two non-linear systems, two measurements are sufficient to estimate the non-linear contribution of the second (sub-)system which cannot be directly linearly driven, as a function of the exciting frequency. The experiment consists in exciting the instrument acoustically. The linear and non-linear contributions to the response of (a) the loudspeaker coupled to the room, (b) the instrument can be separated. Some methodological issues will be discussed. Findings pertaining to several instruments - one piano, two guitars, one violin - will be presented.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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...

  10. 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.

  11. 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

  12. Vanadium(II-diamine complexes: synthesis, UV-Visible, infrared, thermogravimetry, magnetochemistry and INDO/S characterisation

    Directory of Open Access Journals (Sweden)

    Niedwieski Antonio C.


    Full Text Available The synthesis, spectroscopic characterisation and reactivity of a series of vanadium(II complexes, [VCl2(diamine2] (diamine = dmeda: N,N'-dimethylethane-1,2-diamine, deeda: N,N'diethylethane-1,2-diamine, tmeda: N,N,N',N'-tetramethylethane-1,2-diamine, dieda: N,N'diisopropylethane-1,2-diamine, teeda: N,N,N',N'-tetraethylethane-1,2-diamine, dtbeda: N,N'-ditert-butylethane-1,2-diamine and dfeda: N,N'-diphenylethane-1,2-diamine are reported. Some of these complexes can be converted into the trinuclear cation [V3(µCl3(µ3Cl2(diamine 3]+ through the reaction with [V2(µ-Cl3(thf3]+ under mild conditions. The compounds were characterised by microanalysis, positive ion FAB mass spectrometry, UVvisible and infrared spectroscopies, thermogravimetric analysis and magnetic moment measurements in the solid state. We characterised fully by single-crystal X-ray diffraction analysis the complex [VCl2(deeda2]. The stability of [VCl2(diamine2] as they vary with the different diamines is correlated with crystal field and infrared parameters along with decomposition temperatures and the calculated molecular orbital energies. We also presented a new synthetic route to prepare [V3(µ-Cl3(µ3-Cl2(diamine 3]+ which allows a better control of the reaction pathway, avoiding the formation of undesired redox reaction products.

  13. 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....

  14. 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.

  15. 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/

  16. Characterisation of metal combustion with DUST code

    Energy Technology Data Exchange (ETDEWEB)

    García-Cascales, José R., E-mail: [DITF, ETSII, Universidad Politécnica de Cartagena, Dr Fleming s/n, 30202 Murcia (Spain); Velasco, F.J.S. [Centro Universitario de la Defensa de San Javier, MDE-UPCT, C/Coronel Lopez Peña s/n, 30730 Murcia (Spain); Otón-Martínez, Ramón A.; Espín-Tolosa, S. [DITF, ETSII, Universidad Politécnica de Cartagena, Dr Fleming s/n, 30202 Murcia (Spain); Bentaib, Ahmed; Meynet, Nicolas; Bleyer, Alexandre [Institut de Radioprotection et Sûreté Nucléaire, BP 17, 92260 Fontenay-aux-Roses (France)


    Highlights: • This paper is part of the work carried out by researchers of the Technical University of Cartagena, Spain and the Institute of Radioprotection and Nuclear Security of France. • We have developed a code for the study of mobilisation and combustion that we have called DUST by using CAST3M, a multipurpose software for studying many different problems of Mechanical Engineering. • In this paper, we present the model implemented in the code to characterise metal combustion which describes the combustion model, the kinetic reaction rates adopted and includes a first comparison between experimental data and calculated ones. • The results are quite promising although suggest that improvement must be made on the kinetic of the reaction taking place. - Abstract: The code DUST is a CFD code developed by the Technical University of Cartagena, Spain and the Institute of Radioprotection and Nuclear Security, France (IRSN) with the objective to assess the dust explosion hazard in the vacuum vessel of ITER. Thus, DUST code permits the analysis of dust spatial distribution, remobilisation and entrainment, explosion, and combustion. Some assumptions such as particle incompressibility and negligible effect of pressure on the solid phase make the model quite appealing from the mathematical point of view, as the systems of equations that characterise the behaviour of the solid and gaseous phases are decoupled. The objective of this work is to present the model implemented in the code to characterise metal combustion. In order to evaluate its ability analysing reactive mixtures of multicomponent gases and multicomponent solids, two combustion problems are studied, namely H{sub 2}/N{sub 2}/O{sub 2}/C and H{sub 2}/N{sub 2}/O{sub 2}/W mixtures. The system of equations considered and finite volume approach are briefly presented. The closure relationships used are commented and special attention is paid to the reaction rate correlations used in the model. The numerical

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Extraction Methods in Soil Phosphorus Characterisation (United States)

    Soinne, Helena


    Extraction methods are widely used to assess the bioavailability of P and to characterise soil P reserves. Even though new and more sophisticated methods to characterise soil P are constantly developed the use of extraction methods is not likely to be replaced because of the relatively simple analytical equipment needed for the analysis. However, the large variety of extractants, pre-treatments and sample preparation procedures complicate the comparison of published results. In order to improve our understanding of the behaviour and cycling of P in soil, it is important to know the role of extracted P in the soil P cycle. The knowledge of the factors affecting the analytical outcome is a prerequisite for justified interpretation of the results. In this study, the effect of sample pre-treatment and properties of the used extractant on extractable molybdate-reactive phosphorus (MRP) and molybdate-unreactive phosphorus (MUP) was studied. Furthermore, the effect of sample preparation procedures prior the analysis on measured MRP and MUP was studied. Two widely used sequential extraction procedures were compared on their ability to show management induced differences on soil P. These results revealed that pre-treatments changed soil properties and air-drying was found to affect soil P, particularly extractable MUP, thought to represent organic P, by disrupting organic matter. This was evidenced by an increase in the water-extractable small-sized (0.2 µm) P. In addition to the effects of sample pre-treatment, the results showed that extractable organic P was sensitive to the chemical nature of the used extractant and to the sample preparation procedures employed prior to P analysis, including centrifugation and filtering of soil suspensions. Filtering may remove a major proportion of extractable MUP; therefore filtering cannot be recommended in the characterisation of solubilised MUP. However, extractants having high ionic strength may cause the organic molecules to

  2. Characterisation and Testing of Multifunctional Surfaces

    DEFF Research Database (Denmark)

    Godi, Alessandro

    Surface texturing is considered an effective way for reducing friction losses and wear occurrence in mechanical systems. A large number of surfaces with textures artificially engineered has been proposed by researchers worldwide and among them lie a new developed typology: MUFU surfaces, where...... of MUFU surfaces in different applications. In machine elements, characterised by lower normal pressures, a new test rig is designed and developed studying the friction between bodies in pure sliding contact. Tests with this new device display how the employment of MUFU surfaces can reduce friction up...... the acronym stands for multifunctional. Produced by hard-turning followed by a highly controllable Robot Assisted Polishing process, MUFU surfaces feature reservoirs for providing extra-lubrication between the contacting parts as well as uppermost flat regions for ensuring the bearing capability...

  3. Characterisation of multifunctional surfaces with robust filters

    DEFF Research Database (Denmark)

    Friis, Kasper Storgaard; Godi, Alessandro; De Chiffre, Leonardo


    Research has shown that engineered surfaces containing lubrication pockets and directional surface texture can decrease wear and friction in sliding or rolling contacts. A new generation of multifunctional (MUFU) surfaces is achieved by hard machining followed by robot assisted polishing (RAP......). The novel production method allows for a large degree of freedom in specifying surface characteristics such as frequency, depth and volume of the lubricant retention valleys, as well as the amount of load bearing area and the surface roughness. The surfaces cannot readily be characterized by means...... of conventional roughness parameters due to the multi-process production method involved. A series of MUFU surfaces were characterized by using the ISO 13565 standard for stratified surfaces and it is shown that the standard in some cases is inadequate for characterisation of a MUFU surface. To improve...

  4. Manufacturing and characterisation of water repellent surfaces

    DEFF Research Database (Denmark)

    De Grave, Arnaud; Botija, Pablo; Hansen, Hans Nørgaard


    The leaves of some natural plants show a micro structure that gives them the capacity of being cleaned from any undesired particles on them by rainfall. A thorough study of the physical laws that lay behind this phenomenon, known as the lotus effect was conducted in order to obtain a set of useful...... design criteria for such surfaces. The problem of adapting this behaviour to artificially roughened surfaces is addressed by providing design criteria for superhydrophobic, water-repellent and self-cleaning surfaces according to the concrete performance desired for them. Different kind of manufacturing...... technique using copper laminated epoxy is described as a second approach. Hydrophobization of some surfaces was attempted. Results of characterisation and drop deposition tests of obtained surfaces are discussed....

  5. Analytical characterisation of homoeopathic mother tinctures. (United States)

    Biber, A; Franck-Karl, G; Waimer, F; Riegert, U; Wiget, R


    Quality of homoeopathic mother tinctures is assured by the definition of the starting material, the manufacturing process and the analytical characteristics described in the monograph. Traditionally analytical characterisation of the mother tincture comprises appearance, odour, identity, density and dry residue. According to annex I of directive 2001/83/EC an assay is only performed in case of a health hazard due to toxic compounds. The concept of marker substances as usually used in phytotherapy cannot be transferred to mother tinctures without research effort. For example the marker substances echinacoside, apigenin-7-glucoside and rosmarinic acid found in dried underground parts of Echinacea pallida Nutt., dried flower heads of Matricaria recutita L. and dried herb of Pulmonaria officinalis L. cannot be found in homoeopathic mother tinctures prepared from fresh material thereof.

  6. Characterisation of Natural Fibre Reinforcements and Composites

    Directory of Open Access Journals (Sweden)

    Richard K. Cullen


    Full Text Available Recent EU directives (e.g., ELV and WEEE have caused some rethinking of the life cycle implications of fibre reinforced polymer matrix composites. Man-made reinforcement fibres have significant ecological implications. One alternative is the use of natural fibres as reinforcements. The principal candidates are bast (plant stem fibres with flax, hemp, and jute as the current front runners. The work presented here will consider the characterisation of jute fibres and their composites. A novel technique is proposed for the measurement of fibre density. The new rule of mixtures, extended for noncircular cross-section natural fibres, is shown to provide a sensible estimate for the experimentally measured elastic modulus of the composite.

  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. 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.

  9. Exoplanetary Characterisation Observatory (EChO) (United States)

    Waldmann, Ingo; Tinetti, Giovanna


    The science of extrasolar planets is one of the most rapidly changing areas of astrophysics and since 1995 the number of planets known has increased by almost two orders of magnitude. A combination of ground-based surveys and dedicated space missions has resulted in 800-plus planets being detected, and over 2000 that await confirmation. NASA's Kepler mission has opened up the possibility of discovering Earth-like planets in the habitable zone around some of the 100,000 stars it is surveying during its 3 to 4-year lifetime. The new ESA's Gaia mission is expected to discover thousands of new planets around stars within 200 parsecs of the Sun. The key challenge now is moving on from discovery, important though that remains, to characterisation: what are these planets actually like, and why are they as they are? The Exoplanet Characterisation Observatory (EChO) is a space mission dedicated to undertaking spectroscopy of transiting exoplanets over the widest range possible and is currently being studied by ESA in the context of a medium class mission within the Cosmic Vision programme for launch post 2020. The mission is based around a highly stable space platform with a 1.2 m class telescope at L2, hosting a suit of spectrographs providing continuous spectral coverage from 0.5 to 16 microns. Such a broad and simultaneous wavelength coverage allows the unique insight into the atmospheric make up of these foreign worlds and allows us to study their planetary and atmospheric compositions and evolutions.

  10. 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 ...

  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. 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.

  13. 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...

  14. 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.

  15. 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.

  16. Characterisation of the Fish Producing and Fish Processing Sectors ...

    African Journals Online (AJOL)

    This study was undertaken to characterise the two main sub-sectors of this industry namely the fish producing and fish processing sectors. A survey ... The companies were also classified in terms of 'small', 'medium' and 'large' based on their annual turnover. ... Keywords: fish industry, characterisation, survey, seafood hub ...

  17. Characterisation and application of NovaFiber lignin

    NARCIS (Netherlands)

    Gosselink, R.J.A.; Snijder, M.H.B.; Kranenbarg, A.; Keijsers, E.R.P.; Jong, de E.; Stigsson, L.L.


    Sulphur-free lignin coming from a novel alkaline-pulping process called NovaFiber, which has been developed by KIRAM AB, has been characterised and evaluated for potential applications. A Kraft lignin has been used for comparison. Considering the characterisation results of a NovaFiber softwood and

  18. Characterisation of palm wine yeast isolates for industrial utilisation ...

    African Journals Online (AJOL)

    Characterisation of palm wine yeast isolates for industrial utilisation. IN Nwachukwu, VI Ibekwe, RN Nwabueze, BN Anyanwu. Abstract. Investigations were carried out on yeasts isolated from palm wines obtained from South Eastern Nigeria. The isolates were characterised for certain attributes necessary for ethanol ...

  19. Spectroscopic measurements with a silicon drift detector having a continuous implanted drift cathode-voltage divider

    CERN Document Server

    Bonvicini, V; D'Acunto, L; Franck, D; Gregorio, A; Pihet, P; Rashevsky, A; Vacchi, A; Vinogradov, L I; Zampa, N


    A silicon drift detector (SDD) prototype where the drift electrode also plays the role of a high-voltage divider has been realised and characterised for spectroscopic applications at near-room temperatures. Among the advantages of this design, is the absence of metal on the sensitive surface which makes this detector interesting for soft X-rays. The detector prototype has a large sensitive area (2x130 mm sup 2) and the charge is collected by two anodes (butterfly-like detector). The energy resolution of a such a detector has been investigated at near-room temperatures using a commercial, hybrid, low-noise charge-sensitive preamplifier. The results obtained for the X-ray lines from sup 5 sup 5 Fe and sup 2 sup 4 sup 1 Am are presented.

  20. 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 ...

  1. 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

  2. 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-.

  3. 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,∗.

  4. 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 ...

  5. 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 ...

  6. 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 ...

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Characterisation of bhringaraj and guduchi herb by ICP-MS analysis, optical absorption, infrared and EPR spectroscopic methods (United States)

    Reddy, S. Lakshmi; Fayazuddin, Md.; Reddy, N. C. G.; Ahmad, Adeel; Reddy, G. Siva; Rao, P. Sambasiva; Reddy, B. Jagannatha; Frost, R. L.


    Leaves of bhringaraj and guduchi herb of Kadapa district of Andhra Pradesh, India, are dried and powdered. ICP-MS analysis of samples indicates that copper is present in both the samples. An EPR study of guduchi sample also confirms the presence of Fe(III) whereas Eclipta alba confirms the presence of Fe(III), Mn(II) and Cu(II). Optical absorption spectrum of guduchi indicates that Cu(II) is present in rhombically distorted octahedral environment. NIR and IR results are due to carbonate fundamentals.

  15. Characterisation of agricultural waste-derived biochars and their sorption potential for sulfamethoxazole in pasture soil: A spectroscopic investigation

    Energy Technology Data Exchange (ETDEWEB)

    Srinivasan, Prakash; Sarmah, Ajit K., E-mail:


    We investigated the effects of feedstock type and pyrolysis temperatures on the sorptive potential of a model pastoral soil amended with biochars for sulfamethoxazole (SMO), using laboratory batch sorption studies. The results indicated that high temperature chars exhibited enhanced adsorptive potential, compared to low temperature chars. Pine sawdust (PSD) biochar produced at 700 °C using the steam gasification process exhibited the highest sorptive capacity (2-fold greater than the control treatment) for SMO among the three biochars used. Soils amended with green waste (GW) biochars produced at three different pyrolysis temperatures showed a small increase in SMO sorption with the increases in temperature. The NMR spectra, the elemental molar ratios (H/C, O/C) and polarity index (O + N)/C of the biochars revealed that PSD biochar possessed the highest degree of aromatic condensation compared to CC and GW chars. These results correlated well with the sorption affinity of each biochar, with effective distribution coefficient (K{sub d}{sup eff}) being highest for PSD and lowest for GW biochars. X-ray photoelectron spectroscopy results for the biochars showed a relatively large difference in oxygen containing surface functional groups amongst the GW biochars. However, they exhibited nearly identical sorption affinity to SMO, indicating negligible role of oxygen containing surface functional groups on SMO sorption. These observations provide important information on the use of biochars as engineered sorbents for environmental applications, such as reducing the bioavailability of antibiotics and/or predicting the fate of sulfonamides in biochar-amended soils. - Highlights: • High temperature chars showed enhanced adsorptive potential, compared to low temperature chars. • Oxygen containing acidic functional groups of biochar play negligible role in sorption. • Biochar properties like specific surface area and aromaticity enhanced its sorption capacity. • Amendment of pine sawdust biochar to soil significantly enhances its sulfamethoxazole sorption.

  16. Continuous spectroscopic measurement of methane isotopes and ethane made on board an aircraft: instrument configuration and characterisation (United States)

    Pitt, Joseph; Young, Stuart; Hopkins, James; Lee, James; Bauguitte, Stéphane; Dorsey, James; Allen, Grant; Gallagher, Martin; Yacovitch, Tara; Zahniser, Mark; Fisher, Rebecca; Lowry, Dave; Nisbet, Euan


    We describe the configuration of two commercially available absorption spectrometers for use on board the UK Facility for Airborne Atmospheric Research (FAAM) aircraft. A dual laser instrument has been used to make continuous measurements of the atmospheric 13CH4:12CH4 ratio and ethane mole fraction, using an interband cascade laser (ICL) and a recently developed type of diode laser respectively. Simultaneous measurements of atmospheric ethane have also been made using a single laser instrument employing an ICL, enabling instrument inter-comparison. Instrument performance is evaluated over a series of test flights, and initial results from the MOYA (Methane Observations and Yearly Assessments) campaign, targeting biomass burning plumes in west Africa, are also presented. We describe the calibration procedure and data analysis approaches for methane isotope measurement, involving calibration over a range of methane isotopic composition and methane mole fraction. We assess the effectiveness of this calibration technique during the first MOYA campaign period using measurements of a target cylinder of known composition.

  17. Synthesis, Spectroscopic Characterisation, and Biopotential and DNA Cleavage Applications of Mixed Ligand 4-N,N-Dimethylaminopyridine Metal Complexes

    Directory of Open Access Journals (Sweden)

    C. Surendra Dilip


    Full Text Available The mixed ligand transition metal complexes of 4-N,N-dimethylaminopyridine (DP and chloride as primary and secondary ligands with the general formula [M(DP3Cl3]; M = Cr(III and Fe(III; [M′(DP4Cl2]M′ = Co(II, Ni(II, Cu(II, and Cd(II were synthesized in a microwave oven. The complexes were characterized by FT-IR and UV, 1HNMR, 13CNMR spectra, TG/DTG, and various physicoanalytical techniques. From the magnetic moment measurements and the electronic spectral data, a distorted octahedral geometry was proposed for the complexes. The complexes express similar trend of thermal behaviour such that they lose water of hydration initially with the subsequent emission of organic and inorganic fragments and leave left the metal oxides as residue. The activation thermodynamic parameters, such as , , , and of the metal complexes, illustrate the spontaneous formation of the complexes. The antimicrobial studies against various pathogenic bacterial and fungal serums insist on that the enhanced potential of the complexes over their ligand and their biopotential properties increases with concentration. The DNA interaction of the synthesized complexes on CT-DNA was investigated by UV-Vis spectroscopy, viscosity, thermal denaturation, and electroanalytical experiments and their binding constants ( were also calculated.

  18. 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

  19. 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.)

  20. 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....

  1. 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

  2. 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

  3. An Evaluation of the use of Laser-Vibration Melting to Increase the Surface Roughness of Metal Objects

    Directory of Open Access Journals (Sweden)

    Grabas B.


    Full Text Available This paper presents preliminary, experimental results of a new, hybrid method of increasing the surface roughness of metal objects. In this new approach, metal objects are melted with a mobile laser beam while they are being rotated. A vibration generator provides circular vibrations with an amplitude of 3 mm, and the vibration plane is perpendicular to the moving laser beam. The melting tests were performed using flat carbon steel samples at a predetermined frequency of circular vibrations. The effects of laser power and laser beam scanning velocity on the melted shapes were studied. All laser melting procedures were performed at a vibration frequency of 105 Hz. The melted samples were subjected to microscopic evaluation and the Ra parameter, which characterises mean roughness, was measured using a profilometer. Melting metal samples with physically smooth surfaces (Ra = 0.21 µm resulted in surface structures of varied roughness values, with Ra ranging from 5 µm to approximately 58 µm. The studies were undertaken to employ this technology for the purpose of passive heat exchange intensification of heating surfaces in practical applications.

  4. 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.

  5. Chemical and spectroscopic characteristics of humic acids

    NARCIS (Netherlands)

    Ferreira, F.; Vidal-Torrado, P.; Otero, X.L.; Buurman, P.


    To characterise soil humic acids (HAs) extracted from Spanish marshes formed under different vegetation types (Spartina maritima (GSp), Juncus maritimus (GJc), Phragmites australis (GPh), and Scirpus maritimus (VSc)), soil depths (0-20, 20-40 and 40-60 cm), physiographic position (low and high

  6. Vibrational Locomotion Enabling Subsurface Exploration of Unconsolidated Regolith Project (United States)

    National Aeronautics and Space Administration — The idea of vibrational locomotion is based on vibrational-fluidization in ISRU reactor systems, which has proven very effective for regolith mixing. The vibrating...

  7. Ambient vibrations of unstable rock slopes - insights from numerical modeling (United States)

    Burjanek, Jan; Kleinbrod, Ulrike; Fäh, Donat


    The recent events in Nepal (2015 M7.8 Gorkha) and New Zealand (2016 M7.8 Kaikoura) highlighted the importance of earthquake-induced landslides, which caused significant damages. Moreover, landslide created dams present a potential developing hazard. In order to reduce the costly consequences of such events it is important to detect and characterize earthquake susceptible rock slope instabilities before an event, and to take mitigation measures. For the characterisation of instable slopes, acquisition of ambient vibrations might be a new alternative to the already existing methods. We present both observations and 3D numerical simulations of the ambient vibrations of unstable slopes. In particular, models of representative real sites have been developed based on detailed terrain mapping and used for the comparison between synthetics and observations. A finite-difference code has been adopted for the seismic wave propagation in a 3D inhomogeneous visco-elastic media with irregular free surface. It utilizes a curvilinear grid for a precise modeling of curved topography and local mesh refinement to make computational mesh finer near the free surface. Topographic site effects, controlled merely by the shape of the topography, do not explain the observed seismic response. In contrast, steeply-dipping compliant fractures have been found to play a key role in fitting observations. Notably, the synthetized response is controlled by inertial mass of the unstable rock, and by stiffness, depth and network density of the fractures. The developed models fit observed extreme amplification levels (factors of 70!) and show directionality as well. This represents a possibility to characterize slope structure and infer depth or volume of the slope instability from the ambient noise recordings in the future.


    Energy Technology Data Exchange (ETDEWEB)

    Martin E. Cobern


    The objective of this program is to develop a system to both monitor the vibration of a bottomhole assembly, and to adjust the properties of an active damper in response to these measured vibrations. Phase I of this program, which entailed modeling and design of the necessary subsystems and design, manufacture and test of a full laboratory prototype, was completed on May 31, 2004. The principal objectives of Phase II are: more extensive laboratory testing, including the evaluation of different feedback algorithms for control of the damper; design and manufacture of a field prototype system; and, testing of the field prototype in drilling laboratories and test wells. Work during this quarter centered on the testing of the rebuilt laboratory prototype and its conversion into a version that will be operable in the drilling tests at TerraTek Laboratories. In addition, formations for use in these tests were designed and constructed, and a test protocol was developed. The change in scope and no-cost extension of Phase II to January, 2006, described in our last report, were approved. The tests are scheduled to be run during the week of January 23, and should be completed before the end of the month.

  9. Chaotic vibrations of heated plates (United States)

    Fermen-Coker, Muge


    In recent years, the investigation of dynamical behavior of plates under thermal loads has become important due to the high temperatures reached on external skin panels of hypersonic vehicles. It has been shown by other researchers that the skin panels may encounter chaotic vibrations about their thermally buckled positions. In this research, the chaotic vibrations of simply supported plates under thermal and sinusoidal excitation is studied in order to predict the vibratory behavior of a representative class of such skin panels. A method for the development of equations of motion, that forms a foundation for further investigation of the response of elastic panels under general thermal, mechanical and aerodynamic loading and various boundary conditions, is presented and discussed. The boundaries of regular and chaotic regions of motion are defined and the sensitivity of these boundaries to changes in design parameters is explored for the purpose of developing useful design criteria. The onset of chaos is predicted through the computation of Lyapunov exponents. The sensitivity of Lyapunov exponent calculations to the choice of numerical method of integration, numerical precision and the magnitude of coefficients as functions of design variables, is discussed. The effects of thermal moment, thermal buckling, amplitude and frequency of excitation, damping, thickness and length to width ratio of panels on the onset of chaos is studied. The results of the research are presented as a contribution to the panel design of hypersonic vehicles.

  10. Time-resolved vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

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


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

  11. Vibration transmissibility on rifle shooter: A comparison between accelerometer and laser Doppler vibrometer data (United States)

    Scalise, L.; Casacanditella, L.; Santolini, C.; Martarelli, M.; Tomasini, E. P.


    The transmission of mechanical vibrations from tools to human subjects is known to be potentially dangerous for the circulatory and neurological systems. It is also known that such damages are strictly depending on the intensity and the frequency range of the vibrational signals transferred to the different anatomical districts. In this paper, very high impulsive signals, generated during a shooting by a rifle, will be studied, being such signals characterised by a very high acceleration amplitude as well as high frequency range. In this paper, it will be presented an experimental setup aimed to collect experimental data relative to the transmission of the vibration signals from the rifle to the shoulder of subject during the shooting action. In particular the transmissibility of acceleration signals, as well as of the velocity signals, between the rifle stock and the subject's back shoulder will be measured using two piezoelectric accelerometers and a single point laser Doppler vibrometer (LDV). Tests have been carried out in a shooting lab where a professional shooter has conducted the experiments, using different experimental configurations: two different types of stocks and two kinds of bullets with different weights were considered. Two uniaxial accelerometers were fixed on the stock of the weapon and on the back of the shoulder of the shooter respectively. Vibration from the back shoulder was also measured by means of a LDV simultaneously. A comparison of the measured results will be presented and the pros and cons of the use of contact and non-contact transducers will be discussed taking into account the possible sources of the measurement uncertainty as unwanted sensor vibrations for the accelerometer.

  12. Spectroscopic study of emission coal mineral plasma produced by laser ablation (United States)

    Vera, L. P.; Pérez, J. A.; Riascos, H.


    Spectroscopic analysis of plasma produced by laser ablation of coal samples using 1064 nm radiation pulses from a Q-switched Nd:YAG on different target under air ambient, was performed. The emission of molecular band systems such as C2 Swan System (d3Πg→a3Πu), the First Negative System N2 (Band head at 501,53 nm) and emission lines of the C I, C II, were investigated using the optical emission spectroscopy technique. The C2 molecular spectra (Swan band) were analyzed to determine vibrational temperature (0,62 eV); the density and electron temperature of the plasma have been evaluated using Stark broadening and the intensity of the nitrogen emission lines N II, the found values of 1,2 eV and 2,2 x1018 cm-3 respectively.

  13. Understanding the solid-state forms of fenofibrate - A spectroscopic and computational study

    DEFF Research Database (Denmark)

    Heinz, Andrea; Gordon, Keith C.; McGoverin, Cushla M.


    The aim of this study was to investigate the structure of different solid-state forms of fenofibrate, a drug that lacks strong intermolecular interactions such as hydrogen bonding. In addition to a structural analysis of crystalline and amorphous fenofibrate using infrared and Raman spectroscopy...... combined with density functional theory calculations [B3LYP 6-31G(d)], solid-state changes that occur upon recrystallization of amorphous fenofibrate were monitored and described using in situ Raman spectroscopy. A comparison of the calculated vibrational spectra of a fenofibrate monomer and two dimer....... The spectroscopic analysis suggests that non-hydrogen-bonded drug molecules are likely to exhibit more random molecular orientations and conformations in the amorphous phase since the weak intermolecular interactions that occur between such molecules can easily be disrupted. In situ Raman spectroscopy...

  14. A Peltier cooling diamond anvil cell for low-temperature Raman spectroscopic measurements (United States)

    Noguchi, Naoki; Okuchi, Takuo


    A new cooling system using Peltier modules is presented for a low-temperature diamond anvil cell instrument. This cooling system has many advantages: it is vibration-free, low-cost, and compact. It consists of double-stacked Peltier modules and heat sinks, where a cooled ethylene glycol-water mixture flows through a chiller. Current is applied to the Peltier modules by two programmable DC power supplies. Sample temperature can be controlled within the range 210-300 K with a precision of ±0.1 K via a Proportional-Integral-Differential (PID) control loop. A Raman spectroscopic study for the H2O ice VII-VIII transition is shown as an example of an application of the Peltier cooling diamond anvil cell system.

  15. High-definition Fourier transform infrared spectroscopic imaging of prostate tissue (United States)

    Wrobel, Tomasz P.; Kwak, Jin Tae; Kadjacsy-Balla, Andre; Bhargava, Rohit


    Histopathology forms the gold standard for cancer diagnosis and therapy, and generally relies on manual examination of microscopic structural morphology within tissue. Fourier-Transform Infrared (FT-IR) imaging is an emerging vibrational spectroscopic imaging technique, especially in a High-Definition (HD) format, that provides the spatial specificity of microscopy at magnifications used in diagnostic surgical pathology. While it has been shown for standard imaging that IR absorption by tissue creates a strong signal where the spectrum at each pixel is a quantitative "fingerprint" of the molecular composition of the sample, here we show that this fingerprint also enables direct digital pathology without the need for stains or dyes for HD imaging. An assessment of the potential of HD imaging to improve diagnostic pathology accuracy is presented.

  16. Enriched vibrational resonance in certain discrete systems

    Indian Academy of Sciences (India)

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

  17. Enriched vibrational resonance in certain discrete systems

    Indian Academy of Sciences (India)

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

  18. Modified Composite Struts Would Damp Vibrations (United States)

    Chen, Gun-Shing; Dolgin, Benjamin P.


    Composite-material (fiber/matrix laminate) struts damping longitudinal vibrations fabricated more easily in proposed new design. Prior design described in "Composite Struts Would Damp Vibrations" (NPO-17914). New design similar except pattern of fibers includes rounded bends (instead of sharp bends) in fibers.

  19. Torsional vibrations of infinite composite poroelastic cylinders

    African Journals Online (AJOL)


    Abstract. A study of torsional vibrations of an infinite composite poroelastic circular solid cylinder made of two different materials is made. The frequency equation of such torsional vibrations is obtained following analytical model based on Biot's theory of wave propagation in liquid saturated porous media. Each dilatation of ...

  20. Benefits of Spacecraft Level Vibration Testing (United States)

    Gordon, Scott; Kern, Dennis L.


    NASA-HDBK-7008 Spacecraft Level Dynamic Environments Testing discusses the approaches, benefits, dangers, and recommended practices for spacecraft level dynamic environments testing, including vibration testing. This paper discusses in additional detail the benefits and actual experiences of vibration testing spacecraft for NASA Goddard Space Flight Center (GSFC) and Jet Propulsion Laboratory (JPL) flight projects. JPL and GSFC have both similarities and differences in their spacecraft level vibration test approach: JPL uses a random vibration input and a frequency range usually starting at 5 Hz and extending to as high as 250 Hz. GSFC uses a sine sweep vibration input and a frequency range usually starting at 5 Hz and extending only to the limits of the coupled loads analysis (typically 50 to 60 Hz). However, both JPL and GSFC use force limiting to realistically notch spacecraft resonances and response (acceleration) limiting as necessary to protect spacecraft structure and hardware from exceeding design strength capabilities. Despite GSFC and JPL differences in spacecraft level vibration test approaches, both have uncovered a significant number of spacecraft design and workmanship anomalies in vibration tests. This paper will give an overview of JPL and GSFC spacecraft vibration testing approaches and provide a detailed description of spacecraft anomalies revealed.

  1. The analysis of nonstationary vibration data (United States)

    Piersol, Allan G.


    The general methodology for the analysis of arbitrary nonstationary random data is reviewed. A specific parametric model, called the product model, that has applications to space vehicle launch vibration data analysis is discussed. Illustrations are given using the nonstationary launch vibration data measured on the Space Shuttle orbiter vehicle.

  2. Quenching of self-excited vibrations

    NARCIS (Netherlands)

    Verhulst, F.


    Stable normal-mode vibrations in engineering can be undesirable and one of the possibilities for quenching these is by embedding the oscillator in an autoparametric system by coupling to a damped oscillator. There exists the possibility of destabilizing the undesirable vibrations by a suitable


    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.

  4. Vibrational Stability of NLC Linac Accelerating Structure

    CERN Document Server

    Le Pimpec, F; Bowden, G B; Doyle, E; McKee, B; Seryi, Andrei; Redaelli, S; Adiga, S


    The vibration of components of the NLC linac, such as accelerating structures and girders, is being studied both experimentally and analytically. Various effects are being considered including structural resonances and vibration caused by cooling water in the accelerating structure. This paper reports the status of ongoing work.

  5. Relation between spectroscopic constants with limited Dunham ...

    Indian Academy of Sciences (India)

    Statement of Kaur and Mahajan [1] about the definition of used by Chandra [2] is not correct. Even if we take = w 2 2 r e 2 / 2 D e , the relation between and (=8ωe/) is obtained as = 4.21452856G, provided the vibrational energy of a diatomic molecule is expressed in terms of limited Dunham coefficients, ...

  6. The Wigner distribution function in modal characterisation

    CSIR Research Space (South Africa)

    Mredlana, Prince


    Full Text Available function in modal characterisation P. MREDLANA1, D. NAIDOO1, C MAFUSIRE2, T. KRUGER2, A. DUDLEY1,3, A. FORBES1,3 1CSIR National Laser Centre, PO BOX 395, Pretoria 0001, South Africa. 2Department of Physics, Faculty of Natural and Agricultural..., the Wigner distribution of 𝑓 𝑥 is an integral of the correlation function 𝑓 𝑥 + 1 2 𝑥′ 𝑓 ∗ 𝑥 + 1 2 𝑥′ represented as: 𝑊𝑓 𝑥, 𝑒 = 𝑓 𝑥 + 1 2 𝑥′ 𝑓 ∗ 𝑥 + 1 2 𝑥′ 𝑒−𝑖𝑒𝑥′𝑑ð...

  7. CHEOPS: CHaracterising ExOPlanet Satellite (United States)

    Isaak, K. G.


    CHEOPS (CHaracterising ExOPlanet Satellite) is the first exoplanet mission dedicated to the search for transits of exoplanets by means of ultrahigh precision photometry of bright stars already known to host planets. CHEOPS will provide the unique capability of determining radii to ~10% accuracy for a subset of those planets in the super-Earth to Neptune mass range. The high photometric precision of CHEOPS will be achieved using a photometer covering the 0.4 - 1.1um waveband and designed around a single frame-transfer CCD which is mounted in the focal plane of a 30 cm equivalent aperture diameter, f/5 on-axis Ritchey-Chretien telescope. Key to reaching the required performance is rejection of straylight from the Earth that is achieved using a specially designed optical baffle. CHEOPS is the first S-class mission in ESA's Cosmic Vision 2015-2025, and is currently planned to be launch-ready by the end of 2017. The mission is a partnership between Switzerland and ESA's science programme, with important contributions from Austria, Belgium, France, Germany, Hungary, Italy, Portugal, Spain, Sweden and the United Kingdom. In this presentation I will give a scientific and technical overview of the mission, as well as an update on the status of the project.

  8. Extraction, purification and characterisation of fulvic acid

    Energy Technology Data Exchange (ETDEWEB)

    Higgo, J.J.W.; Davis, J.R.; Smith, B.; Milne, C.


    The aim of this project was to extract and purify gram quantities of fulvic acid for distribution to the group members. Ideally the material should have come from groundwater in the Sellafield repository area but the total organic carbon content of water samples taken from boreholes in the area was found to be between 0.03 and 0.05 ppm. In order to extract sufficient fulvic for distribution to group members it would, therefore, be necessary to process more than 100 000 litres of groundwater. This was considered impractical and instead fulvic acid was extracted from four thousand litres of water taken from the Derwent Reservoir (Derbyshire, UK) using DEAE-cellulose. Several stages of purification included anion exchange on Amberlite XAD-8 resin and cation exchange on Amberlite AG50W-X8. The final purified fulvic acid concentrate, volume 1300 ml, contained 4.1 g/l TOC (total fulvic acid [approx] 11 g). It was characterised in terms of elemental analysis, molecular weight, proton-binding properties, UV absorbance. Uranium binding measurements were also made for comparison with previous work. (author)

  9. Characterisation and stability evaluation of bixin nanocapsules. (United States)

    Lobato, Kleidson Brito de Sousa; Paese, Karina; Forgearini, Joana Casanova; Guterres, Silvia Stanisçuaski; Jablonski, André; Rios, Alessandro de Oliveira


    The aim of this study was to produce bixin nanocapsules by the interfacial deposition of preformed poly-ε-caprolactone (PCL). PCL (250 mg), capric/caprylic triglyceride (400 μL), sorbitan monostearate (95 mg) and bixin were dissolved in a mixture of acetone (60 mL) and ethanol (7.5 mL) under stirring (40 °C). This organic solution was added to the aqueous solution (130 mL) containing Tween 80 (195 mg). The size distributions in the formulations with bixin concentration from 11 to 100 μg/mL were evaluated periodically during 3 weeks of storage at ambient temperature. The optimal formulation (bixin concentration of 16.92±0.16 μg/mL) was characterised in terms of particle size distribution, zeta potential, bixin content and encapsulation efficiency, and showed a volume-weighted mean diameter (D4,3) of 195±27 nm, around 100% of encapsulation efficiency and the nanocapsules were considered physically stable during 119 days of storage at ambient temperature. Copyright © 2013 Elsevier Ltd. All rights reserved.

  10. Performance characterisation of a constructed wetland. (United States)

    Mangangka, Isri R; Egodawatta, Prasanna; Parker, Nathaniel; Gardner, Ted; Goonetilleke, Ashantha


    Performance of a constructed wetland is commonly reported as being variable due to the site specific nature of influential factors. This paper discusses the outcomes from an in-depth study which characterised the treatment performance of a wetland based on the variation in the runoff regime. The study included a comprehensive field monitoring of a well-established constructed wetland in Gold Coast, Australia. Samples collected at the inlet and outlet were tested for Total Suspended Solids (TSS), Total Nitrogen (TN) and Total Phosphorus (TP). Pollutant concentrations in the outflow were found to be consistent irrespective of the variation in inflow water quality. The analysis revealed two different treatment characteristics for events with different rainfall depths. TSS and TN load reduction was found to be strongly influenced by the hydraulic retention time where performance was relatively superior for rainfall events below the design event. For small events, treatment performance was higher at the beginning of the event and gradually decreased during the course of the event. For large events, the treatment performance was comparatively poor at the beginning and improved during the course of the event. The analysis also confirmed the variable treatment trends for different pollutant types.


    Directory of Open Access Journals (Sweden)

    Abdullah Abdullah


    Full Text Available The pineapple waste is contain high concentration of biodegradable organic material and suspended solid. As a result it has a high BOD and extremes of pH conditions. The pineapple wastes juice contains mainly sucrose, glucose, fructose and other nutrients. The characterisation this waste is needed to reduce it by  recycling to get raw material or  for  conversion into useful product of higher value added products such as organic acid, methane , ethanol, SCP and enzyme. Analysis of sugar indicates that liquid waste contains mainly sucrose, glucose and fructose.  The dominant sugar was fructose, glucose and sucrose.  The fructose and glucose levels were similar to each other, with fructose usually slightly higher than glucose. The total sugar and citric acid content were 73.76 and 2.18 g/l. The sugar content in solid waste is glucose and fructose was 8.24 and 12.17 %, no sucrose on this waste

  12. Communication: creation of molecular vibrational motions via the rotation-vibration coupling

    DEFF Research Database (Denmark)

    Shu, Chuan-Cun; Henriksen, Niels Engholm


    whereas a fast rotational excitation leads to a non-stationary vibrational motion. As a result, under field-free postpulse conditions, either a stretched stationary bond or a vibrating bond can be created due to the coupling between the rotational and vibrational degrees of freedom. The latter corresponds......Building on recent advances in the rotational excitation of molecules, we show how the effect of rotation-vibration coupling can be switched on in a controlled manner and how this coupling unfolds in real time after a pure rotational excitation. We present the first examination of the vibrational...... motions which can be induced via the rotation-vibration coupling after a pulsed rotational excitation. A time-dependent quantum wave packet calculation for the HF molecule shows how a slow (compared to the vibrational period) rotational excitation leads to a smooth increase in the average bond length...

  13. Study of polymorphism in imatinib mesylate: A quantum chemical approach using electronic and vibrational spectra (United States)

    Srivastava, Anubha; Joshi, B. D.; Tandon, Poonam; Ayala, A. P.; Bansal, A. K.; Grillo, Damián


    Imatinib mesylate, 4-(4-methyl-piperazin-1-ylmethyl)-N-u[4-methyl-3-(4-pyridin-3-yl)pyrimidine-2-ylamino)phenyl]benzamide methanesulfonate is a therapeutic drug that is approved for the treatment of chronic myelogeneous leukemia (CML) and gastrointestinal stromal tumors (GIST). It is known that imatinib mesylate exists in two polymorphic forms α and β. However, β-form is more stable than the α-form. In this work, we present a detailed vibrational spectroscopic investigation of β-form by using FT-IR and FT-Raman spectra. These data are supported by quantum mechanical calculations using DFT employing 6-311G(d,p) basis set, which allow us to characterize completely the vibrational spectra of this compound. The FT-IR spectrum of α-form has also been discussed. The importance of hydrogen-bond formation in the molecular packing arrangements of both forms has been examined with the vibrational shifts observed due to polymorphic changes. The red shift of the NH stretching bands in the infrared spectrum from the computed wavenumber indicates the weakening of the NH bond. The UV-vis spectroscopic studies along with the HOMO-LUMO analysis of both polymorphs (α and β) were performed and their chemical activity has been discussed. The TD-DFT method was used to calculate the electronic absorption spectra in the gas phase as well as in the solvent environment using IEF-PCM model and 6-31G basis set. Finally, the results obtained complements to the experimental findings.

  14. Modeling Displacement Measurement using Vibration Transducers

    Directory of Open Access Journals (Sweden)

    AGOSTON Katalin


    Full Text Available This paper presents some aspects regarding to small displacement measurement using vibration transducers. Mechanical faults, usages, slackness’s, cause different noises and vibrations with different amplitude and frequency against the normal sound and movement of the equipment. The vibration transducers, accelerometers and microphone are used for noise and/or sound and vibration detection with fault detection purpose. The output signal of the vibration transducers or accelerometers is an acceleration signal and can be converted to either velocity or displacement, depending on the preferred measurement parameter. Displacement characteristics are used to indicate when the machine condition has changed. There are many problems using accelerometers to measure position or displacement. It is important to determine displacement over time. To determinate the movement from acceleration a double integration is needed. A transfer function and Simulink model was determinate for accelerometers with capacitive sensing element. Using these models the displacement was reproduced by low frequency input.

  15. Passively damped vibration welding system and method (United States)

    Tan, Chin-An; Kang, Bongsu; Cai, Wayne W.; Wu, Tao


    A vibration welding system includes a controller, welding horn, an anvil, and a passive damping mechanism (PDM). The controller generates an input signal having a calibrated frequency. The horn vibrates in a desirable first direction at the calibrated frequency in response to the input signal to form a weld in a work piece. The PDM is positioned with respect to the system, and substantially damps or attenuates vibration in an undesirable second direction. A method includes connecting the PDM having calibrated properties and a natural frequency to an anvil of an ultrasonic welding system. Then, an input signal is generated using a weld controller. The method includes vibrating a welding horn in a desirable direction in response to the input signal, and passively damping vibration in an undesirable direction using the PDM.

  16. High Energy Vibration for Gas Piping (United States)

    Lee, Gary Y. H.; Chan, K. B.; Lee, Aylwin Y. S.; Jia, ShengXiang


    In September 2016, a gas compressor in offshore Sarawak has its rotor changed out. Prior to this change-out, pipe vibration study was carried-out by the project team to evaluate any potential high energy pipe vibration problems at the compressor’s existing relief valve downstream pipes due to process condition changes after rotor change out. This paper covers high frequency acoustic excitation (HFAE) vibration also known as acoustic induced vibration (AIV) study and discusses detailed methodologies as a companion to the Energy Institute Guidelines for the avoidance of vibration induced fatigue failure, which is a common industry practice to assess and mitigate for AIV induced fatigue failure. Such detailed theoretical studies can help to minimize or totally avoid physical pipe modification, leading to reduce offshore plant shutdown days to plant shutdowns only being required to accommodate gas compressor upgrades, reducing cost without compromising process safety.

  17. Crystal structure, stability and spectroscopic properties of methane and CO2 hydrates. (United States)

    Martos-Villa, Ruben; Francisco-Márquez, Misaela; Mata, M Pilar; Sainz-Díaz, C Ignacio


    Methane hydrates are highly present in sea-floors and in other planets and their moons. Hence, these compounds are of great interest for environment, global climate change, energy resources, and Cosmochemistry. The knowledge of stability and physical-chemical properties of methane hydrate crystal structure is important for evaluating some new green becoming technologies such as, strategies to produce natural gas from marine methane hydrates and simultaneously store CO2 as hydrates. However, some aspects related with their stability, spectroscopic and other chemical-physical properties of both hydrates are not well understood yet. The structure and stability of crystal structure of methane and CO2 hydrates have been investigated by means of calculations with empirical interatomic potentials and quantum-mechanical methods based on Hartree-Fock and Density Functional Theory (DFT) approximations. Molecular Dynamic simulations have been also performed exploring different configurations reproducing the experimental crystallographic properties. Spectroscopic properties have also been studied. Frequency shifts of the main vibration modes were observed upon the formation of these hydrates, confirming that vibration stretching peaks of C-H at 2915cm(-1) and 2905cm(-1) are due to methane in small and large cages, respectively. Similar effect is observed in the CO2 clathrates. The guest-host binding energy in these clathrates calculated with different methods are compared and discussed in terms of adequacy of empirical potentials and DFT methods for describing the interactions between gas guest and the host water cage, proving an exothermic nature of methane and CO2 hydrates formation process. Copyright © 2013 Elsevier Inc. All rights reserved.

  18. Can spectroscopic analysis improve our understanding of biogeochemical processes in agricultural streams? (United States)

    Bieroza, Magdalena; Heathwaite, Ann Louise


    In agricultural catchments diffuse fluxes of nutrients, mainly nitrogen (N) and phosphorus (P) from arable land and livestock are responsible for pollution of receiving waters and their eutrophication. Organic matter (OM) can play an important role in mediating a range of biogeochemical processes controlling diffuse pollution in streams and at their interface with surrounding land in the riparian and hyporheic zones. Thus, a holistic and simultaneous monitoring of N, P and OM fractions can help to improve our understanding of biogeochemical functioning of agricultural streams. In this study we build on intensive in situ monitoring of diffuse pollution in a small agricultural groundwater-fed stream in NW England carried out since 2009. The in situ monitoring unit captures high-frequency (15 minutes to hourly) responses of water quality parameters including total phosphorus, total reactive phosphorus and nitrate-nitrogen to changing flow conditions. For two consecutive hydrological years we have carried out additional spectroscopic water analyses to characterise organic matter components and their interactions with nutrient fractions. Automated and grab water samples have been analysed using ultraviolet-visible (UV-Vis) absorbance and excitation-emission (EEM) fluorescence spectroscopy. In addition, a tryptophan sensor was trialled to capture in situ fluorescence dynamics. Our paper evaluates patterns in nutrient and OM responses to baseflow and storm flow conditions and provides an assessment of storage-related changes of automated samples and temperature and turbidity effects on in situ tryptophan measurements. The paper shows the value of spectroscopic measurements to understand biogeochemical and hydrological nutrient dynamics and quantifies analytical uncertainty associated with both laboratory-based and in situ spectroscopic measurements.

  19. Reactivity, vibrational spectroscopy, internal rotation and thermochemical aspects of methylarsine (United States)

    Viana, Rommel B.


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

  20. New Device for Characterisation of Thermoforming and Blow Moulding Materials by Membrane Inflation

    DEFF Research Database (Denmark)

    Kjær, Erik Michael; Lauridsen, Carsten Linding


    New Device for Characterisation of Thermoforming and Blow Moulding Materials by Membrane Inflation......New Device for Characterisation of Thermoforming and Blow Moulding Materials by Membrane Inflation...