Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method
Directory of Open Access Journals (Sweden)
G. R. Ramkumaar
2013-01-01
Full Text Available A systematic vibrational spectroscopic assignment and analysis of tenofovir has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis was aided by electronic structure calculations—hybrid density functional methods (B3LYP/6-311++G(d,p, B3LYP/6-31G(d,p, and B3PW91/6-31G(d,p. Molecular equilibrium geometries, electronic energies, IR intensities, and harmonic vibrational frequencies have been computed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties such as HOMO and LUMO energies and were determined by time-dependent DFT (TD-DFT method. The geometrical, thermodynamical parameters, and absorption wavelengths were compared with the experimental data. The B3LYP/6-311++G(d,p-, B3LYP/6-31G(d,p-, and B3PW91/6-31G(d,p-based NMR calculation procedure was also done. It was used to assign the 13C and 1H NMR chemical shift of tenofovir.
Principles of Vibrational Spectroscopic Methods and their Application to Bioanalysis
DEFF Research Database (Denmark)
Moore, David S.; Jepsen, Peter Uhd; Volka, Karel
2014-01-01
imaging, fiber optic probes for in vivo and in vitro analysis, and methods to obtain depth profile information. The issue of fluorescence interference will be considered from the perspectives of excitation wavelength selection and data treatment. Methods to optimize signal to noise with minimized...... excitation laser irradiance to avoid sample damage are also discussed. This chapter then reviews applications of Raman spectroscopy to bioanalysis. Areas discussed include pathology, cytopathology, single-cell analysis, in vivo and in vitro tissue characterization, chemical composition of cell components...... as conformation of DNA and proteins), vibrations of inter- and intramolecular hydrogen bonds in solid-state materials, as well as picosecond dynamics in liquid solutions. This chapter reviews modern instrumentation and techniques for THz spectroscopy, with emphasis on applications in bioanalysis....
Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method
Muthu, S.; Prabhakaran, A.
2014-08-01
In this work, we reported the vibrational spectra of tranexamic acid (TA) by experimental and quantum chemical calculation. The solid phase FT-Raman and FT-IR spectra of the title compound were recorded in the region 4000 cm-1 to 100 cm-1 and 4000 cm-1 to 400 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of TA in the ground state have been calculated by using density functional theory (DFT) B3LYP method with standard 6-31G(d,p) basis set. The scaled theoretical wavenumber showed very good agreement with the experimental values. The vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that ED in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electrostatic potential mapped onto an isodensity surface has been obtained. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase.
Investigation of silicate mineral sanidine by vibrational and NMR spectroscopic methods
Anbalagan, G.; Sankari, G.; Ponnusamy, S.; kumar, R. Thilak; Gunasekaran, S.
2009-10-01
Sanidine, a variety of feldspar minerals has been investigated through optical absorption, vibrational (IR and Raman), EPR and NMR spectroscopic techniques. The principal reflections occurring at the d-spacings, 3.2892, 3.2431, 2.9022 and 2.6041 Å confirm the presence of sanidine structure in the mineral. Sanidine shows five prominent characteristic infrared absorption bands in the region 1200-950, 770-720, 590-540 and 650-640 cm -1. The Raman spectrum shows the strongest band at 512 cm -1 characteristic of the feldspar structure, which contains four membered rings of tetrahedra. The UV-vis-NIR absorption spectrum had strong absorption features at 6757, 5780 and 5181 cm -1 due to the combination of fundamental OH- stretching. The bands at 11236 and 8196 cm -1and the strong, well-defined band at (30303 cm -1 attest the presence of Fe 2+ and Fe 3+, respectively, in the sample. The signals at g = 4.3 and 3.7 are interpreted in terms of Fe 3+ at two distinct tetrahedral positions Tl and T2 of the monoclinic crystal structure The 29Si NMR spectrum shows two peaks at -97 and -101 ppm corresponding to T2 and T1, respectively, and one peak in 27Al NMR for Al(IV).
Nuclear resonance vibrational spectroscopic studies of iron-containing biomolecules
International Nuclear Information System (INIS)
Ohta, Takehiro; Seto, Makoto
2014-01-01
In this review, we report recent nuclear resonance vibrational spectroscopic (NRVS) studies of iron-containing biomolecules and their model complexes. The NRVS is synchrotron-based element-specific vibrational spectroscopic methods. Unlike Raman and infrared spectroscopy, the NRVS can investigate all iron motions without selection rules, which provide atomic level insights into the structure/reactivity correlation of biologically relevant iron complexes. (author)
International Nuclear Information System (INIS)
Ivanovich, M.; Murray, A.
1992-01-01
The principles involved in the interaction of nuclear radiation with matter are described, as are the principles behind methods of radiation detection. Different types of radiation detectors are described and methods of detection such as alpha, beta and gamma spectroscopy, neutron activation analysis are presented. Details are given of measurements of uranium-series disequilibria. (UK)
Transient full-field vibration measurement using spectroscopical stereo photogrammetry.
Yue, Kaiduan; Li, Zhongke; Zhang, Ming; Chen, Shan
2010-12-20
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.
Vibrational spectroscopic study of fluticasone propionate
Ali, H. R. H.; Edwards, H. G. M.; Kendrick, J.; Scowen, I. J.
2009-03-01
Fluticasone propionate is a synthetic glucocorticoid with potent anti-inflammatory activity that has been used effectively in the treatment of chronic asthma. The present work reports a vibrational spectroscopic study of fluticasone propionate and gives proposed molecular assignments on the basis of ab initio calculations using BLYP density functional theory with a 6-31G* basis set and vibrational frequencies predicted within the quasi-harmonic approximation. Several spectral features and band intensities are explained. This study generated a library of information that can be employed to aid the process monitoring of fluticasone propionate.
Convolutional neural networks for vibrational spectroscopic data analysis.
Acquarelli, Jacopo; van Laarhoven, Twan; Gerretzen, Jan; Tran, Thanh N; Buydens, Lutgarde M C; Marchiori, Elena
2017-02-15
In this work we show that convolutional neural networks (CNNs) can be efficiently used to classify vibrational spectroscopic data and identify important spectral regions. CNNs are the current state-of-the-art in image classification and speech recognition and can learn interpretable representations of the data. These characteristics make CNNs a good candidate for reducing the need for preprocessing and for highlighting important spectral regions, both of which are crucial steps in the analysis of vibrational spectroscopic data. Chemometric analysis of vibrational spectroscopic data often relies on preprocessing methods involving baseline correction, scatter correction and noise removal, which are applied to the spectra prior to model building. Preprocessing is a critical step because even in simple problems using 'reasonable' preprocessing methods may decrease the performance of the final model. We develop a new CNN based method and provide an accompanying publicly available software. It is based on a simple CNN architecture with a single convolutional layer (a so-called shallow CNN). Our method outperforms standard classification algorithms used in chemometrics (e.g. PLS) in terms of accuracy when applied to non-preprocessed test data (86% average accuracy compared to the 62% achieved by PLS), and it achieves better performance even on preprocessed test data (96% average accuracy compared to the 89% achieved by PLS). For interpretability purposes, our method includes a procedure for finding important spectral regions, thereby facilitating qualitative interpretation of results. Copyright © 2016 Elsevier B.V. All rights reserved.
Mıhçıokur, Özlem; Özpozan, Talat
2017-12-01
Oxindole and its derivatives have wide applications in different industries such as in synthetic & natural fibers, dyes for hair and plastic materials in addition to their biological importance. In the present study, one of the oxindole derivatives, N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (Sunitinib), which is used as an anti-cancer drug, was investigated in terms of structural, vibrational spectroscopic and theoretical analysis. The calculations have been performed for gaseous, aqueous and DMSO phases, respectively. Potential Energy Surface (PES) scan has been carrried out to obtain the most stable structures of all the phases of the title molecule using B3LYP/6-31G(d,p) level and the geometrical variations among them are discussed. The solvent effect for Sunitinib in aqueous and DMSO phases have been performed by means of the self-consistent recognition reaction field (SCRF) method as implemented in the integral equation formalism polarized continuum model (IEFPCM). On the other hand, NBO analysis has been carried out to understand probable hydrogen bonding sites and charge transfers. Additionally, the HOMO and the LUMO energies are calculated using B3LYP/6-31G(d,p) to determine the intra molecular charge transfers (ICT) within the molecule and the kinetic stabilities for each phases. The molecular electrostatic potential surface (MESP) has been plotted over the optimized structure to estimate the reactive sites of electrophilic and nucleophilic attacks regarding Sunitinib molecule. The potential energy distribution (PED) has been calculated using VEDA4 program and vibrational assignments of the experimental spectra (IR & Raman) have been elucidated by means of the calculated vibrational spectra. The observed vibrational spectra of Sunitinib is compared with the calculated spectra obtained by using B3LYP functional both with 6-31G(d,p) and 6-311++G(d,p) basis sets. Theoretical results
Vibrational and electronic spectroscopic studies of melatonin
Singh, Gurpreet; Abbas, J. M.; Dogra, Sukh Dev; Sachdeva, Ritika; Rai, Bimal; Tripathi, S. K.; Prakash, Satya; Sathe, Vasant; Saini, G. S. S.
2014-01-01
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.
Spectroscopic probes of vibrationally excited molecules at chemically significant energies
Energy Technology Data Exchange (ETDEWEB)
Rizzo, T.R. [Univ. of Rochester, NY (United States)
1993-12-01
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.
Vibrational spectroscopic study of terbutaline hemisulphate
Ali, H. R. H.; Edwards, H. G. M.; Kendrick, J.; Scowen, I. J.
2009-05-01
The Raman spectrum of terbutaline hemisulphate is reported for the first time, and molecular assignments are proposed on the basis of ab initio BLYP DFT calculations with a 6-31G* basis set and vibrational frequencies predicted within the quasi-harmonic approximation; these predictions compare favourably with the observed vibrational spectra. Comparison with previously published infrared data explains several spectral features. The results from this study provide data that can be used for the preparative process monitoring of terbutaline hemisulphate, an important β 2 agonist drug in various dosage forms and its interaction with excipients and other components.
Vibrational spectroscopic investigation of polymorphs and cocrystals of indomethacin.
Ali, Hassan Refat H; Alhalaweh, Amjad; Velaga, Sitaram P
2013-05-01
Identification of optimal solid form of an active pharmaceutical ingredient and form control are very important in drug development. Thus, the structural information of these forms and in-depth insight on the modes of molecular interactions are necessary, and vibrational spectroscopic methods are well suited for this purpose. In-depth structural analysis of different solid forms of indomethacin (IND) using Raman and infrared (IR) spectroscopy is the objective. We have investigated the modes of molecular interactions in polymorphs (α and γ), amorphous and discovered cocrystals of IND with nicotinamide (NIC) and trans-cinnamic acid (CIN) coformers. The solid forms of IND have been prepared; their purity has been verified by differential scanning calorimetry and powder X-ray diffractometry and then studied in the solid-state by Raman and IR spectroscopy. The modes of the interactions were closely investigated from the vibrational data. The key vibrational features of IND solid forms have been specified. The IR (C=O) band at 1713 cm(-1) attributed to cyclic acid dimer of γ IND has disappeared in IND-NIC/CIN whilst retained in IND-SAC cocrystal. IND cocrystallizes in different conformations and crystal lattices with different coformers. The cyclic acid dimer of IND has been kept on its cocrystallization with saccharin and it could have been broken with NIC and CIN. The complementary nature of Raman and IR spectroscopy allowed unambiguous investigation of the chemical composition of pharmaceutical materials which is of particular importance in the absence of detailed structural information, as in the case of IND-NIC and IND-CIN.
Anharmonic vibrational spectroscopic investigation of malonaldehyde
International Nuclear Information System (INIS)
Alparone, A.; Millefiori, S.
2003-01-01
Anharmonic IR spectra of H-bonded and non-H-bonded conformers of malonaldehyde (MA) and its isotopomers MA-D 6 D 8 and MA-D 7 D 9 have been computed by the Vibrational-Self-Consistent-Field (VSCF) and the correlation-corrected-VSCF (CC-VSCF) techniques using ab initio MP2/6-31G*(+p) potential energies. The agreement between the experimental and calculated frequencies is significantly improved to within 2-3%. Anharmonic contributions are substantial especially for νOH of the H-bonded form, by reducing the harmonic value by more than 500 cm -1 . The effect is less important in the non-H-bonded form. The νOH stretching mode is strongly coupled with the ν 3 mode (essentially νCH 7 ) and with the in-plane and out-of-plane OH bending deformations. H-bond formation and deuteration batochromically shift νOH by an amount which is influenced by the anharmonic terms, the major contribution arising from coupling between modes. The comparison with the νOH mode of some other H-bonded systems suggests that anharmonic correction follows H-bonding strength
Shahidha, R; Al-Saadi, Abdulaziz A; Muthu, S
2015-01-05
The FTIR (4000-400 cm(-1)), FT-Raman (4000-100 cm(-1)) and UV-Visible (400-200 nm) spectra of midodrine were recorded in the condensed state. The complete vibrational frequencies, optimized geometry, intensity of vibrational bands and atomic charges were obtained by using Density Functional Theory (DFT) with the help of 6-311++G(d,p) basis set. The first order hyperpolarizability (β) and related properties (μ, α and Δα) of this molecular system were calculated by using DFT/6-311++G(d,p) method based on the finite-field approach. The assignments of the vibrational spectra have been carried out with the help of Normal Co-ordinate Analysis (NCA) following the scaled quantum mechanical force methodology. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. From the recorded UV-Visible spectrum, the electronic properties such as excitation energies, oscillator strength and wavelength are calculated by DFT in water and gas methods using 6-311++G(d,p) basis set. The calculated HOMO and LUMO energies confirm that charge transfer occurs within the molecule. Besides MEP, NLO and thermodynamic properties were also calculated and interpreted. The electron density-based local reactivity descriptor such as Fukui functions was calculated to explain the chemical selectivity or reactivity site in midodrine. Copyright © 2014 Elsevier B.V. All rights reserved.
Absolute vibrational numbering from isotope shifts in fragmentary spectroscopic data
Pashov, A.; Kowalczyk, P.; Jastrzebski, W.
2018-05-01
We discuss application of the isotope effect to establish the absolute vibrational numbering in electronic states of diatomic molecules. This is illustrated by examples of states with potential energy curves of both regular and irregular shape, with one or two potential minima. The minimum number of spectroscopic data (either term values or spectral line positions) necessary to provide a unique numbering is considered. We show that at favourable conditions just four term energies (or spectral lines) in one isotopologue and one term energy in the other suffice.
Ramesh, Gaddam; Reddy, Byru Venkatram
2018-05-01
In this investigation, the monomeric structure is determined for picolinic and isonicotinic acids based on geometry optimization for one of the four possible conformers and intramolecular hydrogen bond of Osbnd H⋯O using density functional theory (DFT) employing B3LYP functional supplemented with 6-311++G(d,p) basis set. Using this optimized monomeric form, the dimer structure is determined based on minimum energy and length of hydrogen bonds obtained for two possible dimeric forms yielded due to head-to-tail intermolecular Osbnd H⋯N hydrogen bond (dimer 1) linkage and tail-to -tail intermolecular Osbnd H⋯O hydrogen bond (dimer 2) linkage between pyridine ring and carboxyl group. The structure parameters obtained for monomer and dimer forms are in good agreement with the experimental literature values. The vibrational assignments have been made unambiguously for all the vibrations from FTIR and FT-Raman spectra based on the potential energy distribution (PED) and eigen vectors obtained in DFT and inverse vibrational problem (IVP) computations. The rms error between the observed and scaled frequencies is 7.7 and 9.4 cm-1 for PIA and INA, respectively. A 74-element modified valence force field is derived by Wilson's GF matrix method using 58 experimental frequencies of the two molecules in overlay least-squares technique. The average error between observed and computed frequencies by this method is calculated to be 10.39 cm-1. The results of both DFT and IVP computations yielded good agreement between observed and calculated frequencies. The NLO behaviour using hyperpolarizability values; and HOMO and LUMO energies; of the two molecules are investigated by DFT. Charge density distribution and site of chemical reactivity of the molecules are studied by molecular electrostatic surface potential (MESP). Stability of the molecules arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO
International Nuclear Information System (INIS)
Machado, F.B.C.
1985-01-01
The use of the configuration (CI) method for the calculation of very accurate potential energy curves and dipole moment functions, and then their use in the comprehension of spectroscopic properties of diatomic molecules is presented. The spectroscopic properties of CH + and CD + such as: vibrational levels, spectroscopic constants, averaged dipole moments for all vibrational levels, radiative transition probabilities for emission and absorption, and radiative lifetimes are verificated. (M.J.C.) [pt
Vibration damping method and apparatus
Redmond, James M.; Barney, Patrick S.; Parker, Gordon G.; Smith, David A.
1999-01-01
The present invention provides vibration damping method and apparatus that can damp vibration in more than one direction without requiring disassembly, that can accommodate varying tool dimensions without requiring re-tuning, and that does not interfere with tool tip operations and cooling. The present invention provides active dampening by generating bending moments internal to a structure such as a boring bar to dampen vibration thereof.
Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.
Moorthi, P P; Gunasekaran, S; Ramkumaar, G R
2014-04-24
In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of Isoleucine (2-Amino-3-methylpentanoic acid). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments, thermodynamics properties, NBO analyses, NMR chemical shifts and ultraviolet-visible spectral interpretation of Isoleucine have been studied by performing MP2 and DFT/cc-pVDZ level of theory. The FTIR, FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The UV-visible absorption spectra of the compound were recorded in the range of 200-800 nm. Computational calculations at MP2 and B3LYP level with basis set of cc-pVDZ is employed in complete assignments of Isoleucine molecule on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA-4 program. The calculated wavenumbers are compared with the experimental values. The difference between the observed and calculated wavenumber values of most of the fundamentals is very small. (13)C and (1)H nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method and compared with experimental results. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP) were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.
Huang, Xinchuan; Fortenberry, Ryan C.; Lee, Timothy J.
2013-01-01
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.
Critical insights into nuclear collectivity from complementary nuclear spectroscopic methods
Garrett, P. E.; Wood, J. L.; Yates, S. W.
2018-06-01
Low-energy collectivity of nuclei has been, and is being, characterized in a critical manner using data from a variety of spectroscopic methods, including Coulomb excitation, β decay, inelastic scattering of charged and uncharged particles, transfer reactions, etc. In addition to level energies and spins, transition multipolarities and intensities, lifetimes, and nuclear moments are available. The totality of information from these probes must be considered in achieving an accurate vision of the excitations in nuclei and determining the applicability of nuclear models. From these data, major changes in our view of low-energy collectivity in nuclei have emerged; most notable is the demise of the long-held view of low-energy quadrupole collectivity near closed shells as due to vibrations about a spherical equilibrium shape. In this contribution, we focus on the basic predictions of the spherical harmonic vibrator limit of the Bohr Hamiltonian. Properties such as B(E2) values, quadrupole moments, E0 strengths, etc are outlined. Using the predicted properties as a guide, evidence is cited for and against the existence of vibrational states, and especially multi-phonon states, in nuclei that are, or historically were considered to be, spherical or have a nearly spherical shape in their ground state. It is found that very few of the nuclei that were identified in the last major survey seeking nearly spherical harmonic vibrators satisfy the more stringent guidelines presented herein. Details of these fundamental shifts in our view of low-energy collectivity in nuclei are presented.
Energy Technology Data Exchange (ETDEWEB)
Hougen, J.T. [NIST, Gaithersburg, MD (United States)
1993-12-01
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.
International Nuclear Information System (INIS)
Fortenberry, Ryan C.; Lee, Timothy J.; Crawford, T. Daniel
2013-01-01
The A 1 B 1 ⇽ X-tilde 1 A' excitation into the dipole-bound state of the cyanomethyl anion (CH 2 CN – ) has been hypothesized as the carrier for one diffuse 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 fields and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for X-tilde 1 A' CH 2 CN – in order to assist in laboratory studies and astronomical observations.
Spectroscopic Chemical Analysis Methods and Apparatus
Hug, William F. (Inventor); Reid, Ray D. (Inventor); Bhartia, Rohit (Inventor); Lane, Arthur L. (Inventor)
2018-01-01
Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted along with photoluminescence spectroscopy (i.e. fluorescence and/or phosphorescence spectroscopy) to provide high levels of sensitivity and specificity in the same instrument.
Sub-THz spectroscopic characterization of vibrational modes in artificially designed DNA monocrystal
International Nuclear Information System (INIS)
Sizov, Igor; Rahman, Masudur; Gelmont, Boris; Norton, Michael L.; Globus, Tatiana
2013-01-01
Highlights: • Sub-THz spectroscopy is used to characterize artificially designed DNA monocrystal. • Results are obtained using a novel near field, RT, frequency domain spectrometer. • Narrow resonances of 0.1 cm −1 width in absorption spectra of crystal are observed. • Signature measured between 310 and 490 GHz is reproducible and well resolved. • Absorption pattern is explained in part by simulation results from dsDNA fragment. - Abstract: Sub-terahertz (sub-THz) vibrational spectroscopy is a new spectroscopic branch for characterizing biological macromolecules. In this work, highly resolved sub-THz resonance spectroscopy is used for characterizing engineered molecular structures, an artificially designed DNA monocrystal, built from a short DNA sequence. Using a recently developed frequency domain spectroscopic instrument operating at room temperature with high spectral and spatial resolution, we demonstrated very intense and specific spectral lines from a DNA crystal in general agreement with a computational molecular dynamics (MD) simulation of a short double stranded DNA fragment. The spectroscopic signature measured in the frequency range between 310 and 490 GHz is rich in well resolved and reproducible spectral features thus demonstrating the capability of THz resonance spectroscopy to be used for characterizing custom macromolecules and structures designed and implemented via nanotechnology for a wide variety of application domains. Analysis of MD simulation indicates that intense and narrow vibrational modes with atomic movements perpendicular (transverse) and parallel (longitudinal) to the long DNA axis coexist in dsDNA, with much higher contribution from longitudinal vibrations
Spectroscopic methods for characterization of nuclear fuels
International Nuclear Information System (INIS)
Sastry, M.D.
1999-01-01
Spectroscopic techniques have contributed immensely in the characterisation and speciation of materials relevant to a variety of applications. These techniques have time tested credentials and continue to expand into newer areas. In the field of nuclear fuel fabrication, atomic spectroscopic methods are used for monitoring the trace metallic constituents in the starting materials and end product, and for monitoring process pick up. The current status of atomic spectroscopic methods for the determination of trace metallic constituents in nuclear fuel materials will be briefly reviewed and new approaches will be described with a special emphasis on inductively coupled plasma techniques and ETV-ICP-AES hyphenated techniques. Special emphasis will also be given in highlighting the importance of chemical separation procedures for the optimum utilization of potential of ICP. The presentation will also include newer techniques like Photo Acoustic Spectroscopy, and Electron Paramagnetic Resonance (EPR) Imaging. PAS results on uranium and plutonium oxides will be described with a reference to the determination of U 4+ /U 6+ concentration in U 3 O 8 . EPR imaging techniques for speciation and their spatial distribution in solids will be described and its potential use for Gd 3+ containing UO 2 pellets (used for flux flattening) will be highlighted. (author)
Vibration spectroscopic analysis and quantum chemical calculation of thymine
Directory of Open Access Journals (Sweden)
FU Yichen
2014-02-01
Full Text Available In this paper,Raman and IR spectra of thymine(Th were measured respectively in this paper.Molecular structure of Th was optimized and it’s Raman and IR bands were calculated using B3LYP/6-311G(contain Density functional theory,DFT method.It was found that the calculated values match well with the experimental ones.The vibratinal frequencies of Th molecules were completely assigned with the assistance of Gauss View visualization software.
Fortenberry, Ryan C.; Crawford, T. Daniel; Lee, Timothy J.
2013-01-01
The A\\ ^1B_1 \\leftarrow \\tilde{X}\\ ^1A^{\\prime } excitation into the dipole-bound state of the cyanomethyl anion (CH2CN-) has been hypothesized as the carrier for one diffuse 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 fields and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for \\tilde{X}\\ ^1A^{\\prime } CH2CN- in order to assist in laboratory studies and astronomical observations.
Energy Technology Data Exchange (ETDEWEB)
Kemmler-Sack, S; Rother, H J [Tuebingen Univ. (Germany, F.R.). Inst. fuer Chemie
1979-01-01
The ordered perovskites Ba/sub 2/ZnUO/sub 6/ (cubic, space group Fm3m) and Ba/sub 2/CuUO/sub 6/ (tetragonal, space group I/sub 4//mmm) form solid solutions. For small Cu content the lattice symmetry is cubic, with x>=0.25 an increasing tetragonal distortion (c/a ..sqrt..2 > 1) is observed. From the vibrational spectra and in accordance with the factor group analysis the symmetry of the UO/sub 6/ octahedra is for small Cu content Osub(h) and on the Cu-rich side Dsub(4h). In the region of the lattice vibrations (T/sub 2/ field) the lifting of the degeneracy - due to the Jahn Teller effect of Cu/sup 2 +/ - leads to a band separation, which decreases with sinking copper content. Therefore the Jahn Teller effect is easily noticeable with vibrational spectroscopic methods. In the corresponding series with Wsup(VI) the vibrational spectroscopic investigations lead qualitatively to the same results as in the Usup(VI) system. As further examples the stacking polytypes Ba/sub 2/ZnTeO/sub 6/ and Ba/sub 2/CuTeO/sub 6/ are considered. The vibrational spectra show, that the Jahn Teller effect in this lattice, which is strengthened by partial face-sharing of octahedra, is less pronounced than in the perovskites in which only corner-sharing is present.
Ewing, Andrew V.; Kazarian, Sergei G.
2018-05-01
Vibrational spectroscopic imaging and mapping approaches have continued in their development and applications for the analysis of pharmaceutical formulations. Obtaining spatially resolved chemical information about the distribution of different components within pharmaceutical formulations is integral for improving the understanding and quality of final drug products. This review aims to summarise some key advances of these technologies over recent years, primarily since 2010. An overview of FTIR, NIR, terahertz spectroscopic imaging and Raman mapping will be presented to give a perspective of the current state-of-the-art of these techniques for studying pharmaceutical samples. This will include their application to reveal spatial information of components that reveals molecular insight of polymorphic or structural changes, behaviour of formulations during dissolution experiments, uniformity of materials and detection of counterfeit products. Furthermore, new advancements will be presented that demonstrate the continuing novel applications of spectroscopic imaging and mapping, namely in FTIR spectroscopy, for studies of microfluidic devices. Whilst much of the recently developed work has been reported by academic groups, examples of the potential impacts of utilising these imaging and mapping technologies to support industrial applications have also been reviewed.
Method and apparatus for vibrating a substrate during material formation
Bailey, Jeffrey A [Richland, WA; Roger, Johnson N [Richland, WA; John, Munley T [Benton City, WA; Walter, Park R [Benton City, WA
2008-10-21
A method and apparatus for affecting the properties of a material include vibrating the material during its formation (i.e., "surface sifting"). The method includes the steps of providing a material formation device and applying a plurality of vibrations to the material during formation, which vibrations are oscillations having dissimilar, non-harmonic frequencies and at least two different directions. The apparatus includes a plurality of vibration sources that impart vibrations to the material.
Development and validation of a spectroscopic method for the ...
African Journals Online (AJOL)
Development and validation of a spectroscopic method for the simultaneous analysis of ... advanced analytical methods such as high pressure liquid ..... equipment. DECLARATIONS ... high-performance liquid chromatography. J Chromatogr.
Leak detection by vibrational diagnostic methods
International Nuclear Information System (INIS)
Siklossy, P.
1983-01-01
The possibilities and methods of leak detection due to mechanical failures in nuclear power plants are reviewed on the basis of the literature. Great importance is attributed to vibrational diagnostic methods for their adventageous characteristics which enable them to become final leak detecting methods. The problems of noise analysis, e.g. leak detection by impact sound measurements, probe characteristics, gain problems, probe selection, off-line analysis and correlation functions, types of leak noises etc. are summarized. Leak detection based on noise analysis can be installed additionally to power plants. Its maintenance and testing is simple. On the other hand, it requires special training and measuring methods. (Sz.J.)
Yin, Yuan; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue
2018-03-01
This work calculates the potential energy curves of 9 Λ-S and 28 Ω states of the NCl+ cation. The technique employed is the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson correction. The Λ-S states are X2Π, 12Σ+, 14Π, 14Σ+, 14Σ-, 24Π, 14Δ, 16Σ+, and 16Π, which are yielded from the first two dissociation channels of NCl+ cation. The Ω states are generated from these Λ-S states. The 14Π, 14Δ, 16Σ+, and 16Π states are inverted with the spin-orbit coupling effect included. The 14Σ+, 16Σ+, and 16Π states are very weakly bound, whose well depths are only several-hundred cm- 1. One avoided crossing of PECs occurs between the 12Σ+ and 22Σ+ states. To improve the quality of potential energy curves, core-valence correlation and scalar relativistic corrections are included. The potential energies are extrapolated to the complete basis set limit. The spectroscopic parameters and vibrational levels are calculated. The transition dipole moments are computed. The Franck-Condon factors, Einstein coefficients, and radiative lifetimes of many transitions are determined. The spectroscopic approaches are proposed for observing these states according to the transition probabilities. The spin-orbit coupling effect on the spectroscopic and vibrational properties is evaluated. The spectroscopic parameters, vibrational levels, transition dipole moments, as well as transition probabilities reported in this paper could be considered to be very reliable.
Evaluation methods of vibration stress of small bore piping
Energy Technology Data Exchange (ETDEWEB)
Hiramatsu, Miki; Sasaki, Toru [Institute of Nuclear Safety System Inc., Mihama, Fukui (Japan)
2001-09-01
Fatigue fracture by vibration stress is one of the main causes of troubles which occur at small bore piping in nuclear power plants. Therefore at the plants they manage small bore piping using a method in which their vibration accelerations are measured and the vibration stresses are calculated. In this work, vibration tests for two sets of mock-ups simulating actual piping in the plants by sinusoidal oscillation and by that obtained at an actual plant were carried out, and then an evaluation method was developed to obtain proper value of vibration stress from the measured data by the vibration tests. In comparison of the vibration stress obtained from the measured acceleration with that directly measured using strain gauges, it is confirmed that accurate vibration stress can be evaluated by a formula in which the real center of gravity of small bore piping and the acceleration of main (system) piping are considered. (author)
Reactor internals vibration monitoring by neutron noise methods in PWRs
International Nuclear Information System (INIS)
Pazsit, I.; Por, G.; Lux, I.
1983-01-01
Certain elements of PWR cores such as control/fuel rods or cassettes, or other parts of reactor internals, often represent a vibration problem. Early analyses at operating PWR plant revealed that these vibrations can be detected by in-core neutron detectors, opening up the possibility of vibration monitoring and diagnostics by noise methods. Theoretical methods of calculating vibration induced neutron noise and its application to vibration diagnostics are summarized. Experiments to check theoretical conclusions are under way at the Central Research Institute for Physics, Budapest. (author)
Palmer, Sara J; Frost, Ray L
2009-07-01
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.
Vibrational spectroscopic and non-linear optical activity studies on nicotinanilide : A DFT approach
Premkumar, S.; Jawahar, A.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin
2015-06-01
The molecular structure of nicotinanilide was optimized by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The first order hyperpolarizability of the molecule was calculated, which exhibits the higher nonlinear optical activity. The natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction, which leads to the higher nonlinear optical activity of the molecule. The Frontier molecular orbitals analysis of the molecule shows that the delocalization of electron density occurs within the molecule. The lower energy gap indicates that the hydrogen bond formation between the charged species. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program and the corresponding vibrational spectra were simulated. Hence, the nicotinanilide molecule can be a good candidate for second-order NLO material.
Analysis of Vibration Diagnostics Methods for Induction Motors
Directory of Open Access Journals (Sweden)
A. P. Kalinov
2012-01-01
Full Text Available The paper presents an analysis of existing vibration diagnostics methods. In order to evaluate an efficiency of method application the following criteria have been proposed: volume of input data required for establishing diagnosis, data content, software and hardware level, execution time for vibration diagnostics. According to the mentioned criteria a classification of vibration diagnostics methods for determination of their advantages and disadvantages, search for their development and improvement has been presented in paper. The paper contains a comparative estimation of methods in accordance with the proposed criteria. According to this estimation the most efficient methods are a spectral analysis and spectral analysis of the vibration signal envelope.
Methods of performing downhole operations using orbital vibrator energy sources
Cole, Jack H.; Weinberg, David M.; Wilson, Dennis R.
2004-02-17
Methods of performing down hole operations in a wellbore. A vibrational source is positioned within a tubular member such that an annulus is formed between the vibrational source and an interior surface of the tubular member. A fluid medium, such as high bulk modulus drilling mud, is disposed within the annulus. The vibrational source forms a fluid coupling with the tubular member through the fluid medium to transfer vibrational energy to the tubular member. The vibrational energy may be used, for example, to free a stuck tubular, consolidate a cement slurry and/or detect voids within a cement slurry prior to the curing thereof.
Apparatus and method for vibrating a casing string during cementing
International Nuclear Information System (INIS)
Rankin, R.E.; Rankin, K.T.
1992-01-01
This patent describes a method of cementing a string of casing in a well. It comprises: securing a vibrating device into the string of casing near the lower end of the string of casing; lowering the string of casing into the well to the desired depth; pumping a cement slurry down the string of casing; causing a portion of the cement slurry being pumped down the string of casing to vibrate the vibrating device; and wherein the vibrating device is secured in the string of casing by cementing the vibrating device within a sub, then securing the sub into the string of casing prior to lowering the string of casing into the well
Liu, Y.; Yuan, H.; Vo-Dinh, T.
2013-03-01
Raman spectra measurements and density functional theory (DFT) calculations were performed to investigate three psoralens: 5-amino-8-methoxypsoralen (5-A-8-MOP), 5-methoxypsoralen (5-MOP) and 8-methoxypsoralen (8-MOP) with the aim of differentiating these similar bioactive molecules. The Raman spectra were recorded in the region 300-3500 cm-1. All three psoralens were found to have similar Raman spectrum in the region 1500-1650 cm-1. 5-A-8-MOP can be easily differentiated from 5-MOP or 8-MOP based on the Raman spectrum. The Raman spectrum differences at 651 and 795 cm-1 can be used to identify 5-MOP from 8-MOP. The theoretically computed vibrational frequencies and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-311++G(d,p) basis set were found to yield results that are very comparable to experimental Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program.
Priya, Y. Sushma; Rao, K. Ramachandra; Chalapathi, P. V.; Satyavani, M.; Veeraiah, A.
2017-09-01
The vibrational and electronic properties of 2-coumaranone have been reported in the ground state using experimental techniques (FT-IR, FT-Raman, UV spectra and fluorescence microscopic imaging) and density functional theory (DFT) employing B3LYP correlation with the 6-31G(d, p) basis set. The theoretically reported optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yielded good concurrence between the experimental and calculated values. The assignments of the vibrational spectra were done with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field(SQMFF) methodology. The whole assignments of fundamental modes were based on the potential energy distribution (PED) matrix. The electric dipole moment and the first order hyperpolarizability of the 2-coumaranone have been computed using quantum mechanical calculations. NBO and HOMO, LUMO analyses have been carried out. UV spectrum of 2-coumaranone was recorded in the region 100-300 nm and compared with the theoretical UV spectrum using TD-DFT and SAC-CI methods by which a good agreement is observed. Fluorescence microscopic imaging study reflects that the compound fluoresces in the green-yellow region.
Furer, V. L.; Vandyukov, A. E.; Tripathi, V.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.
2018-04-01
Two generations of phosphoric dendrimers with piperidine functional groups were synthesized for use in biology and medicine. Neutral samples are soluble in organic solvents but after protonation these dendrimers become water soluble and can be used for biological experiments. The FTIR and FT Raman spectra of two generations of dendrimers Gi constructed from the cyclotriphosphazene core, repeating units sbnd Osbnd C6H4sbnd CHdbnd Nsbnd N(CH3)sbnd P(S)molecular structure and vibrational spectra of the first generation dendrimer was performed by the method of DFT. This molecule has flat, repeating units and a plane of symmetry passing through the core. The calculation of the distribution of potential energy made it possible to classify the bands in the experimental spectra of dendrimers. Amine groups are manifested in the form of a band of NH stretching vibrations at 3389 cm-1 in the IR spectrum of G1. NH+ stretching bands located at 2646 and 2540 cm-1 in the IR spectrum of G2. The stretching vibrations of NH+ groups are noticeably shifted to low frequencies due to the formation of a hydrogen bond with the chlorine atom. The line at 1575 cm-1 in the Raman spectrum of G1 is characteristic for repeating units.
International Nuclear Information System (INIS)
Aytekin, M.A.
2005-01-01
In this study, similar to Hofmann type M(C 4 H 7 NH 2 ) 2 Ni(CN) 4 (M=Ni or Co) host and M(C 4 H 7 NH 2 ) 2 Ni(CN) 4 .nG (M=Ni or Co; G=benzene, 1,2-, 1,3-dichlorobenzene; n=the number of guest) hostguest compounds were obtained chemically. The infrared spectra of these compounds were recorded with FT-IR spectrometer in the spectroscopic region of 4000cm-1-400cm-1. From these spectra the vibrational wave numbers of ligand molecule, Ni(CN) 4 2 - ion and guest molecules were determined. The absorption and the liberation processes of the guest molecules in the host compounds were examined at room temperature by gravimetric method. Otherwise, it was seen that the molecular structure was supported by making instrumental analysis of host and some host-guest compounds. By analysing the structures of host and host-guest compounds were found to be similar to those of Hofmann type compounds, ligand molecule cyclobutylamine were coordinated to M metal atom from cyclobutylamine's nitrogen atom, the guest molecules were imprisoned in the structural cavities between the sheets
International Nuclear Information System (INIS)
Kamnev, Alexander A.; Tugarova, Anna V.; Antonyuk, Lyudmila P.; Tarantilis, Petros A.; Kulikov, Leonid A.; Perfiliev, Yurii D.; Polissiou, Moschos G.; Gardiner, Philip H.E.
2006-01-01
In biosciences and biotechnology, the expanding application of physicochemical approaches using modern instrumental techniques is an efficient strategy to obtain valuable and often unique information at the molecular level. In this work, we applied a combination of vibrational (Fourier transform infrared (FTIR), FT-Raman) spectroscopic techniques, useful in overall structural and compositional analysis of bacterial cells of the rhizobacterium Azospirillum brasilense, with 57 Co emission Moessbauer spectroscopy (EMS) used for sensitive monitoring of metal binding and further transformations in live bacterial cells. The information obtained, together with ICP-MS analyses for metals taken up by the bacteria, is useful in analysing the impact of the environmental conditions (heavy metal stress) on the bacterial metabolism and some differences in the heavy metal stress-induced behaviour of non-endophytic (Sp7) and facultatively endophytic (Sp245) strains. The results show that, while both strains Sp7 and Sp245 take up noticeable and comparable amounts of heavy metals from the medium (0.12 and 0.13 mg Co, 0.48 and 0.44 mg Cu or 4.2 and 2.1 mg Zn per gram of dry biomass, respectively, at a metal concentration of 0.2 mM in the medium), their metabolic responses differ essentially. Whereas for strain Sp7 the FTIR measurements showed significant accumulation of polyhydroxyalkanoates as storage materials involved in stress endurance, strain Sp245 did not show any major changes in cellular composition. Nevertheless, EMS measurements showed rapid binding of cobalt(II) by live bacterial cells (chemically similar to metal binding by dead bacteria) and its further transformation in the live cells within an hour
Energy Technology Data Exchange (ETDEWEB)
Kamnev, Alexander A. [Laboratory of Biochemistry of Plant-Bacterial Symbioses, Institute of Biochemistry and Physiology of Plants and Microorganisms, Russian Academy of Sciences, 410049 Saratov (Russian Federation)]. E-mail: aakamnev@ibppm.sgu.ru; Tugarova, Anna V. [Laboratory of Biochemistry of Plant-Bacterial Symbioses, Institute of Biochemistry and Physiology of Plants and Microorganisms, Russian Academy of Sciences, 410049 Saratov (Russian Federation); Antonyuk, Lyudmila P. [Laboratory of Biochemistry of Plant-Bacterial Symbioses, Institute of Biochemistry and Physiology of Plants and Microorganisms, Russian Academy of Sciences, 410049 Saratov (Russian Federation); Tarantilis, Petros A. [Laboratory of Chemistry, Department of Science, Agricultural University of Athens, 11855 Athens (Greece); Kulikov, Leonid A. [Laboratory of Nuclear Chemistry Techniques, Department of Radiochemistry, Faculty of Chemistry, M.V. Lomonosov Moscow State University, 119992 Moscow (Russian Federation); Perfiliev, Yurii D. [Laboratory of Nuclear Chemistry Techniques, Department of Radiochemistry, Faculty of Chemistry, M.V. Lomonosov Moscow State University, 119992 Moscow (Russian Federation); Polissiou, Moschos G. [Laboratory of Chemistry, Department of Science, Agricultural University of Athens, 11855 Athens (Greece); Gardiner, Philip H.E. [Division of Chemistry, School of Science and Mathematics, Sheffield Hallam University, Sheffield S1 1WB (United Kingdom)
2006-07-28
In biosciences and biotechnology, the expanding application of physicochemical approaches using modern instrumental techniques is an efficient strategy to obtain valuable and often unique information at the molecular level. In this work, we applied a combination of vibrational (Fourier transform infrared (FTIR), FT-Raman) spectroscopic techniques, useful in overall structural and compositional analysis of bacterial cells of the rhizobacterium Azospirillum brasilense, with {sup 57}Co emission Moessbauer spectroscopy (EMS) used for sensitive monitoring of metal binding and further transformations in live bacterial cells. The information obtained, together with ICP-MS analyses for metals taken up by the bacteria, is useful in analysing the impact of the environmental conditions (heavy metal stress) on the bacterial metabolism and some differences in the heavy metal stress-induced behaviour of non-endophytic (Sp7) and facultatively endophytic (Sp245) strains. The results show that, while both strains Sp7 and Sp245 take up noticeable and comparable amounts of heavy metals from the medium (0.12 and 0.13 mg Co, 0.48 and 0.44 mg Cu or 4.2 and 2.1 mg Zn per gram of dry biomass, respectively, at a metal concentration of 0.2 mM in the medium), their metabolic responses differ essentially. Whereas for strain Sp7 the FTIR measurements showed significant accumulation of polyhydroxyalkanoates as storage materials involved in stress endurance, strain Sp245 did not show any major changes in cellular composition. Nevertheless, EMS measurements showed rapid binding of cobalt(II) by live bacterial cells (chemically similar to metal binding by dead bacteria) and its further transformation in the live cells within an hour.
Bhargava, Rohit; Fernandez, Daniel C; Hewitt, Stephen M; Levin, Ira W
2006-07-01
Vibrational spectroscopy allows a visualization of tissue constituents based on intrinsic chemical composition and provides a potential route to obtaining diagnostic markers of diseases. Characterizations utilizing infrared vibrational spectroscopy, in particular, are conventionally low throughput in data acquisition, generally lacking in spatial resolution with the resulting data requiring intensive numerical computations to extract information. These factors impair the ability of infrared spectroscopic measurements to represent accurately the spatial heterogeneity in tissue, to incorporate robustly the diversity introduced by patient cohorts or preparative artifacts and to validate developed protocols in large population studies. In this manuscript, we demonstrate a combination of Fourier transform infrared (FTIR) spectroscopic imaging, tissue microarrays (TMAs) and fast numerical analysis as a paradigm for the rapid analysis, development and validation of high throughput spectroscopic characterization protocols. We provide an extended description of the data treatment algorithm and a discussion of various factors that may influence decision-making using this approach. Finally, a number of prostate tissue biopsies, arranged in an array modality, are employed to examine the efficacy of this approach in histologic recognition of epithelial cell polarization in patients displaying a variety of normal, malignant and hyperplastic conditions. An index of epithelial cell polarization, derived from a combined spectral and morphological analysis, is determined to be a potentially useful diagnostic marker.
THz-SAR Vibrating Target Imaging via the Bayesian Method
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Bin Deng
2017-01-01
Full Text Available Target vibration bears important information for target recognition, and terahertz, due to significant micro-Doppler effects, has strong advantages for remotely sensing vibrations. In this paper, the imaging characteristics of vibrating targets with THz-SAR are at first analyzed. An improved algorithm based on an excellent Bayesian approach, that is, the expansion-compression variance-component (ExCoV method, has been proposed for reconstructing scattering coefficients of vibrating targets, which provides more robust and efficient initialization and overcomes the deficiencies of sidelobes as well as artifacts arising from the traditional correlation method. A real vibration measurement experiment of idle cars was performed to validate the range model. Simulated SAR data of vibrating targets and a tank model in a real background in 220 GHz show good performance at low SNR. Rapidly evolving high-power terahertz devices will offer viable THz-SAR application at a distance of several kilometers.
Arı, Hatice; Özpozan, Talat; Büyükmumcu, Zeki; Kabacalı, Yiğit; Saçmaci, Mustafa
2016-10-01
A carbamate compound having tricarbonyl groups, methyl-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3-oxopropanoylcarbamate (BPOC) was investigated from theoretical and vibrational spectroscopic point of view employing quantum chemical methods. Hybrid Density Functionals (B3LYP, X3LYP and B3PW91) with 6-311 G(d,p) basis set were used for the calculations. Rotational barrier and conformational analyses were performed to find the most stable conformers of keto and enol forms of the molecule. Three transition states for keto-enol tautomerism in gas phase were determined. The results of the calculations show that enol-1 form of BPOC is more stable than keto and enol-2 forms. Hydrogen bonding investigation including Natural bond orbital analysis (NBO) for all the tautomeric structures was employed to compare intra-molecular interactions. The energies of HOMO and LUMO molecular orbitals for all tautomeric forms of BPOC were predicted. Normal Coordinate Analysis (NCA) was carried out for the enol-1 to assign vibrational bands of IR and Raman spectra. The scaling factors were calculated as 0.9721, 0.9697 and 0.9685 for B3LYP, X3LYP and B3PW91 methods, respectively. The correlation graphs of experimental versus calculated vibrational wavenumbers were plotted and X3LYP method gave better frequency agreement than the others.
Determining uranium speciation in Fernald soils by molecular spectroscopic methods
International Nuclear Information System (INIS)
Allen, P.G.; Berg, J.M.; Crisholm-Brause, C.J.; Conradson, S.D.; Donohoe, R.J.; Morris, D.E.; Musgrave, J.A.; Tait, C.D.
1994-07-01
This progress report describes new experimental results and interpretations for data collected from October 1, 1992, through September 30, 1993, as part of the Characterization Task of the Uranium in Soils Integrated Demonstration of the Office of Technology Development, Office of Environmental Restoration and Waste Management of the US Department of Energy. X-ray absorption, optical luminescence, and Raman vibrational spectroscopies were used to determine uranium speciation in contaminated soils from the US DOE's former uranium production facility at Fernald, Ohio. These analyses were carried out both before and after application of one of the various decontamination technologies being developed within the Integrated Demonstration. This year the program focused on characterization of the uranium speciation remaining in the soils after decontamination treatment. X-ray absorption and optical luminescence spectroscopic data were collected for approximately 40 Fernald soil samples, which were treated by one or more of the decontamination technologies
Energy Technology Data Exchange (ETDEWEB)
Asath, R. Mohamed; Premkumar, S.; Mathavan, T.; Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com [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)
2016-05-23
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.
Asath, R. Mohamed; Premkumar, S.; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin
2016-05-01
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.
Energy Technology Data Exchange (ETDEWEB)
Fortenberry, Ryan C.; Lee, Timothy J. [NASA Ames Research Center, Moffett Field, CA 94035-1000 (United States); Crawford, T. Daniel, E-mail: Ryan.C.Fortenberry@nasa.gov, E-mail: Timothy.J.Lee@nasa.gov [Department of Chemistry, Virginia Tech, Blacksburg, VA 24061 (United States)
2013-01-10
The A {sup 1}B{sub 1} Leftwards-Open-Headed-Arrow X-tilde{sup 1}A' excitation into the dipole-bound state of the cyanomethyl anion (CH{sub 2}CN{sup -}) has been hypothesized as the carrier for one diffuse 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 fields and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for X-tilde{sup 1} A' CH{sub 2}CN{sup -} in order to assist in laboratory studies and astronomical observations.
Directory of Open Access Journals (Sweden)
VLADIMIR M. PETRUSEVSKI
2000-06-01
Full Text Available Hofmann type clatharates are host-guest compounds with the general formula M(NH32M'(CN4·2G, in which M(NH32M'(CN4 is the host lattice and G is benzene, the guest molecule. In previous studies, host-guest interactions have been investigated by analyzing the RT and LNT vibrational (infrared, far infrared and Raman spectra of these clathrates. All the observed changes in the vibrational spectra of these clathrates are referred to a host-guest interaction originating from weak hydrogen bonding between the ammonia hydrogen atoms from the host lattice and the p electron cloud of the guest (benzene molecules. In order to obtain an insight into the relative importance of the local crystalline field vs. the anharmonicity effects on the spectroscopic properties of the guest species upon enclathration, as well as to explain the observed band shifts and splittings, several quantum theoretical approaches are proposed.
Tao, Yunwen; Zou, Wenli; Cremer, Dieter; Kraka, Elfi
2018-03-05
Using catastrophe theory and the concept of a mutation path, an algorithm is developed that leads to the direct correlation of the normal vibrational modes of two structurally related molecules. The mutation path is defined by weighted incremental changes in mass and geometry of the molecules in question, which are successively applied to mutate a molecule into a structurally related molecule and thus continuously converting their normal vibrational spectra from one into the other. Correlation diagrams are generated that accurately relate the normal vibrational modes to each other by utilizing mode-mode overlap criteria and resolving allowed and avoided crossings of vibrational eigenstates. The limitations of normal mode correlation, however, foster the correlation of local vibrational modes, which offer a novel vibrational measure of similarity. It will be shown how this will open new avenues for chemical studies. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Jeyaseelan, S. Christopher; Hussain, Shamima; Premkumar, R.; Rekha, T. N.; Benial, A. Milton Franklin
2018-04-01
Indole and its derivatives are considered as good ligands for various disease causing proteins in human because of presence of the single nitrogen atom. In the present study, the potential energy surface scan was performed for the most stable molecular structure of the 5-Methoxyindole-3-carboxaldehyde (MICA) molecule. The most stable molecular structure was optimized by DFT/B3LYP method with 6-311G++ (d, p) basis set using Gaussian 09 program package. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculations using VEDA 4.0 program. The Frontier molecular orbitals analysis was performed and related molecular propertieswere calculated. The possible electrophilic and nucleophilic reactive sites of the molecule were studied using molecular electrostatic potential analysis, which confirms the bioactivity of the molecule. The natural bond orbital analysis was also performed to confirm the bioactivity of the title molecule.
APPLYING SPECTROSCOPIC METHODS ON ANALYSES OF HAZARDOUS WASTE
Dobrinić, Julijan; Kunić, Marija; Ciganj, Zlatko
2000-01-01
Abstract The paper presents results of measuring the content of heavy and other metals in waste samples from the hazardous waste disposal site of Sovjak near Rijeka. The preliminary design elaboration and the choice of the waste disposal sanification technology were preceded by the sampling and physico-chemical analyses of disposed waste, enabling its categorization. The following spectroscopic methods were applied on metal content analysis: Atomic absorption spectroscopy (AAS) and plas...
METHOD FOR DETERMINATION OF ROTATION CENTER IN VIBRATING OBJECT
Directory of Open Access Journals (Sweden)
I. P. Kauryha
2016-01-01
Full Text Available Linear piezoelectric gauges, eddy current transducers and other control and measuring devices have been widely applied for vibration diagnostics of objects in industry. Methods based on such gauges and used for measuring angular and linear vibrations do not provide the possibility to assess a rotation center or point angle of an object. Parasitic oscillations may occur during rotor rotation and in some cases the oscillations are caused by dis-balance. The known methods for measuring angular and linear vibrations make it possible to detect the phenomenon and they do not provide information for balancing of the given object. For this very reason the paper describes a method for obtaining instantaneous rotation center in the vibrating object. It allows to improve informational content of the measurements owing to obtaining additional data on position of object rotation center. The obtained data can be used for balancing of a control object. Essence of the given method is shown by an example of piezoelectric gauges of linear vibrations. Two three-axial gauges are fixed to the investigated object. Then gauge output signals are recalculated in angular vibrations of the object (for this purpose it is necessary to know a distance between gauges. Further projection positions of the object rotation center are determined on three orthogonal planes. Instantaneous rotation center is calculated according to the position of one of the gauges. The proposed method permits to obtain data on linear and angular vibrations and rotation center position of the vibrating object using one system of linear gauge. Possibilities of object diagnostics are expanded due to increase in number of determined parameters pertaining to object moving. The method also makes it possible to reduce material and time expenses for measurement of an angular vibration component.
Spectroscopic methods for detection of impurities in water
Strashnikova, Natalia V.; Papiashvili, Nona; Cohen-Luria, Rivka; Mark, Shlomo; Shilon, Guy; Khankin, Daniel; Kalisky, Yehoshua; Kalisky, Ofra; Parola, Abraham H.
2011-11-01
Optical photoluminescence spectroscopic method for detection of impurities, hazardous materials, pesticides, and pollutants in water resources, both qualitatively and quantitatively, is presented. The method is based on synchronous fluorescence spectroscopy (SFS) of organic aromatic compounds, or poly-aromatic hydrocarbons (PAH), and is carried out by following simultaneously their excitation and emission spectra. The full excitation emission matrix (EEM) generated in this way provides a 2-D and 3-D fluorescence map of the tested sample and the diagonals through the axes origin provide the synchronous fluorescence spectra at a constant wavelengths differences between the emission and excitation wavelengths, thus enabling multitude components identification. This map contains all the relevant spectroscopic information of the tested sample, and serves as a unique "fingerprint" with a very specific and accurate identification. When compared with pre-determined spectra and calibration curves from a "databank", there is a one-toone correspondence between the image and the specific compound, and it can be identified accurately both qualitatively and quantitatively. This method offers several significant advantages, and it provides a sensitive (ppm detection level), accurate and simple spectroscopic tool to monitor impurities and pollutants in water. The design and performance of the spectrofluorimeter prototype, as well as the software development and analysis of chemical organic compounds and mixtures in water will be discussed in this paper.
Vass, Elemér; Majer, Zsuzsa; Kohalmy, Krisztina; Hollósi, Miklós
2010-08-01
The optical spectroscopic characterization of gamma-turns in solution is uncertain and their distinction from beta-turns is often difficult. This work reports systematic ECD and vibrational circular dichroism (VCD) spectroscopic studies on gamma-turn model cyclic tetrapeptides cyclo(Ala-beta-Ala-Pro-beta-Ala) (1), cyclo(Pro-beta-Ala-Pro-beta-Ala) (2) and cyclo(Ala-beta-Ala-Ala-beta-Ala) (3). Conformational analysis performed at the 6-31G(d)/B3LYP level of theory using an adequate PCM solvent model predicted one predominant conformer for 1-3, featuring two inverse gamma-turns. The ECD spectra in ACN of 1 and 2 are characterized by a negative n-->pi* band near 230 nm and a positive pi-->pi* band below 200 nm with a long wavelength shoulder. The ECD spectra in TFE of 1-3 show similar spectra with blue-shifted bands. The VCD spectra in ACN-d(3) of 1 and 2 show a +/-/+/- amide I sign pattern resulting from four uncoupled vibrations in the case of 1 and a sequence of two positive couplets in the case of 2. A -/+/+/- amide I VCD pattern was measured for 3 in TFE-d(2). All three peptides give a positive couplet or couplet-like feature (+/-) in the amide II region. VCD spectroscopy, in agreement with theoretical calculations revealed that low frequency amide I vibrations (at approximately 1630 cm(-1) or below) are indicative of a C(7) H-bonded inverse gamma-turns with Pro in position 2, while gamma-turns encompassing Ala absorb at higher frequency (above 1645 cm(-1)). Copyright 2010 Wiley-Liss, Inc.
CHECKING OF TECHNICAL BRIDGES’ STATE BY PASSIVE VIBRATIONAL DYNAMICS METHODS
Directory of Open Access Journals (Sweden)
V. P. Redchenko
2010-03-01
Full Text Available In the article the results of studies of the passive vibration test methods and the possibilities of using them for determining and monitoring of technical condition of bridges are presented.
Spectroscopic diagnostics of the vibrational population in the ground state of H2 and D2 molecules
International Nuclear Information System (INIS)
Fantz, U.; Heger, B.
1998-01-01
A diagnostic method has been evaluated for measuring the relative vibrational ground-state population of molecular hydrogen and deuterium. It is based on the analysis of the diagonal Fulcher bands · 3 Π u →a 3 Σ g + ) and the Franck-Condon principle of excitation. The validity of the underlying assumptions was verified by experiments in microwave discharges and the method is recommended for application in divertor plasmas in controlled fusion experiments. By attributing a vibrational temperature T vib to the ground-state electronic level (X 1 Σ g + ) and assuming population via the Franck-Condon principle, the upper Fulcher state vibrational distribution can be derived theoretically with T vib as parameter. Comparison with experimentally derived upper-state population gives the corresponding T vib of the ground state. The Franck-Condon factors for the · 3 Π 1 Σ g + and · 3 Π u →a 3 Σ g + transitions have been calculated for both hydrogen and deuterium from molecular constants using the FCFRKR code. The method has been applied to low pressure H 2 /He and D 2 /He microwave plasmas, showing good agreement of experimentally and theoretically derived upper Fulcher state vibrational distributions. The vibrational temperatures range from 3200 K to 6800 K for H 2 and 2600 K to 4000 K for D 2 · depending on molecular density, pressure and electron temperature, but indicating nearly the same vibrational population for H 2 and D 2 for comparable plasma conditions. (author)
A vibration correction method for free-fall absolute gravimeters
Qian, J.; Wang, G.; Wu, K.; Wang, L. J.
2018-02-01
An accurate determination of gravitational acceleration, usually approximated as 9.8 m s-2, has been playing an important role in the areas of metrology, geophysics, and geodetics. Absolute gravimetry has been experiencing rapid developments in recent years. Most absolute gravimeters today employ a free-fall method to measure gravitational acceleration. Noise from ground vibration has become one of the most serious factors limiting measurement precision. Compared to vibration isolators, the vibration correction method is a simple and feasible way to reduce the influence of ground vibrations. A modified vibration correction method is proposed and demonstrated. A two-dimensional golden section search algorithm is used to search for the best parameters of the hypothetical transfer function. Experiments using a T-1 absolute gravimeter are performed. It is verified that for an identical group of drop data, the modified method proposed in this paper can achieve better correction effects with much less computation than previous methods. Compared to vibration isolators, the correction method applies to more hostile environments and even dynamic platforms, and is expected to be used in a wider range of applications.
Sert, Y.; Ucun, F.
2013-08-01
In the present work, the theoretical vibrational spectra of p-, m- and o-nitrobenzonitrile molecules have been analyzed. The harmonic vibrational frequencies and geometric parameters (bond lengths and bond angles) of these molecules have been calculated using ab initio Hartree-Fock and density functional theory methods with 6-311++G(d,p) basis set by Gaussian 03 W, for the first time. Assignments of the vibrational frequencies have been performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and harmonic vibrational frequencies have been compared with the corresponding experimental data and seen to be in a good agreement with each other. Also, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies have been obtained.
Measurement of food texture by an acoustic vibration method
Sakurai, Naoki; Taniwaki, Mitsuru; Iwatani, Shin-ichiro; Akimoto, Hidemi
2011-09-01
Food texture was measured by a new acoustic vibration method. A piezoelectric sensor sandwiched between a probe and piston was inserted into a food sample by delivery of silicon oil to a cylinder by a pump. Vibration emitted from the food sample on insertion of the probe was monitored by voltage outputs of the sensor. The voltage signals were passed through 19 half octave bands to calculate texture index for each band. The texture index was defined as vibration energy of the probe caused by the food rupture and/or breakage per unit time.
Blasting vibrations control: The shortcomings of traditional methods
Energy Technology Data Exchange (ETDEWEB)
Vuillaume, P.M.; Kiszlo, M. [Institut National de l`Environnement Industriel et des Risques, Verneuil en Halatte (France); Bernard, T. [Compagnie Nouvelle de Scientifiques, Nice (France)
1996-12-31
In the context of its studies for the French ministry of the environment and for the French national coal board, INERIS (the French institute for the industrial environment and hazards, formerly CERCHAR) has made a complete critical survey of the methods generally used to reduce the levels of blasting vibrations. It is generally acknowledged that the main parameter to control vibrations is the so-called instantaneous charge, or charge per delay. This should be reduced as much as possible in order to diminish vibration levels. On account of this, the use of a new generation of blasting devices, such as non-electric detonators or electronic sequential timers has been developed since the seventies. INERIS has collected data from about 900 blasts in 2 quarries and 3 open pit mines. These data include input parameters such as borehole diameter, burden, spacing, charge per hole, charge per delay, total fired charge, etc ... They also include output measurements, such as vibration peak particle velocities, and main frequencies. These data have been analyzed with the help of multi variable statistical tools. Blasting tests were undertaken to evaluate new methods of vibrations control, such as the superposition of vibration signals. These methods appear to be accurate in many critical cases, but certainly would be highly improved with a better accuracy of firing delays. The development of electronic detonators seems to be the way of the future for a better blasting control.
Warping methods for spectroscopic and chromatographic signal alignment: A tutorial
Energy Technology Data Exchange (ETDEWEB)
Bloemberg, Tom G., E-mail: T.Bloemberg@science.ru.nl [Radboud University Nijmegen, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands); Radboud University Nijmegen, Education Institute for Molecular Sciences, Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands); Gerretzen, Jan; Lunshof, Anton [Radboud University Nijmegen, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands); Wehrens, Ron [Centre for Research and Innovation, Fondazione Edmund Mach, Via E. Mach, 1, 38010 San Michele all’Adige, TN (Italy); Buydens, Lutgarde M.C. [Radboud University Nijmegen, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands)
2013-06-05
Highlights: •The concepts of warping and alignment are introduced. •The most important warping methods are critically reviewed and explained. •Reference selection, evaluation and place of warping in preprocessing are discussed. •Some pitfalls, especially for LC–MS and similar data, are addressed. •Examples are provided, together with programming scripts to rework and extend them. -- Abstract: Warping methods are an important class of methods that can correct for misalignments in (a.o.) chemical measurements. Their use in preprocessing of chromatographic, spectroscopic and spectrometric data has grown rapidly over the last decade. This tutorial review aims to give a critical introduction to the most important warping methods, the place of warping in preprocessing and current views on the related matters of reference selection, optimization, and evaluation. Some pitfalls in warping, notably for liquid chromatography–mass spectrometry (LC–MS) data and similar, will be discussed. Examples will be given of the application of a number of freely available warping methods to a nuclear magnetic resonance (NMR) spectroscopic dataset and a chromatographic dataset. As part of the Supporting Information, we provide a number of programming scripts in Matlab and R, allowing the reader to work the extended examples in detail and to reproduce the figures in this paper.
Efficient forced vibration reanalysis method for rotating electric machines
Saito, Akira; Suzuki, Hiromitsu; Kuroishi, Masakatsu; Nakai, Hideo
2015-01-01
Rotating electric machines are subject to forced vibration by magnetic force excitation with wide-band frequency spectrum that are dependent on the operating conditions. Therefore, when designing the electric machines, it is inevitable to compute the vibration response of the machines at various operating conditions efficiently and accurately. This paper presents an efficient frequency-domain vibration analysis method for the electric machines. The method enables the efficient re-analysis of the vibration response of electric machines at various operating conditions without the necessity to re-compute the harmonic response by finite element analyses. Theoretical background of the proposed method is provided, which is based on the modal reduction of the magnetic force excitation by a set of amplitude-modulated standing-waves. The method is applied to the forced response vibration of the interior permanent magnet motor at a fixed operating condition. The results computed by the proposed method agree very well with those computed by the conventional harmonic response analysis by the FEA. The proposed method is then applied to the spin-up test condition to demonstrate its applicability to various operating conditions. It is observed that the proposed method can successfully be applied to the spin-up test conditions, and the measured dominant frequency peaks in the frequency response can be well captured by the proposed approach.
Method of absorbance correction in a spectroscopic heating value sensor
Saveliev, Alexei; Jangale, Vilas Vyankatrao; Zelepouga, Sergeui; Pratapas, John
2013-09-17
A method and apparatus for absorbance correction in a spectroscopic heating value sensor in which a reference light intensity measurement is made on a non-absorbing reference fluid, a light intensity measurement is made on a sample fluid, and a measured light absorbance of the sample fluid is determined. A corrective light intensity measurement at a non-absorbing wavelength of the sample fluid is made on the sample fluid from which an absorbance correction factor is determined. The absorbance correction factor is then applied to the measured light absorbance of the sample fluid to arrive at a true or accurate absorbance for the sample fluid.
Energy Technology Data Exchange (ETDEWEB)
Chakraborty, Saumen; Reed, Julian; Sage, Timothy; Branagan, Nicole C.; Petrik, Igor D.; Miner, Kyle D.; Hu, Michael Y.; Zhao, Jiyong; Alp, E. Ercan; Lu, Yi
2015-10-05
This Forum Article focuses on recent advances in structural and spectroscopic studies of biosynthetic models of nitric oxide reductases (NORs). NORs are complex metalloenzymes found in the denitrification pathway of Earth's nitrogen cycle where they catalyze the proton-dependent twoelectron reduction of nitric oxide (NO) to nitrous oxide (N_{2}O). 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 ^{57}Fe 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.
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: H.G.M.Edwards@bradford.ac.uk; 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)
2008-07-14
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.
International Nuclear Information System (INIS)
Ali, Hassan Refat H.; Edwards, Howell G.M.; Hargreaves, Michael D.; Munshi, Tasnim; Scowen, Ian J.; Telford, Richard J.
2008-01-01
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 β-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
DEFF Research Database (Denmark)
Barsberg, S.; Berg, Rolf W.
2006-01-01
. study of FA in weakly interacting environments. It is the first study of FA vibrational properties based on d. functional theory (DFT/B3LYP), and a recently proposed hybrid approach to the calcn. of fundamental frequencies, which also includes an anharmonic contribution. FA occupies five different...
Vibrational spectroscopic study of poldervaartite CaCa[SiO3(OH)(OH)
Frost, Ray L.; López, Andrés; Scholz, Ricardo; Lima, Rosa Malena Fernandes
2015-02-01
We have studied the mineral poldervaartite CaCa[SiO3(OH)(OH)] which forms a series with its manganese analogue olmiite CaMn[SiO3(OH)](OH) using a range of techniques including scanning electron microscopy, thermogravimetric analysis, Raman and infrared spectroscopy. Chemical analysis shows the mineral is reasonably pure and contains only calcium and manganese with low amounts of Al and F. Thermogravimetric analysis proves the mineral decomposes at 485 °C with a mass loss of 7.6% compared with the theoretical mass loss of 7.7%. A strong Raman band at 852 cm-1 is assigned to the SiO stretching vibration of the SiO3(OH) units. Two Raman bands at 914 and 953 cm-1 are attributed to the antisymmetric vibrations. Intense prominent peaks observed at 3487, 3502, 3509, 3521 and 3547 cm-1 are assigned to the OH stretching vibration of the SiO3(OH) units. The observation of multiple OH bands supports the concept of the non-equivalence of the OH units. Vibrational spectroscopy enables a detailed assessment of the molecular structure of poldervaartite.
Reducing vibration transfer from power plants by active methods
Kiryukhin, A. V.; Milman, O. O.; Ptakhin, A. V.
2017-12-01
The possibility of applying the methods of active damping of vibration and pressure pulsations for reducing their transfer from power plants into the environment, the seating, and the industrial premises are considered. The results of experimental works implemented by the authors on the active broadband damping of vibration and dynamic forces after shock-absorption up to 15 dB in the frequency band up to 150 Hz, of water pressure pulsations in the pipeline up to 20 dB in the frequency band up to 600 Hz, and of spatial low-frequency air noise indoors of a diesel generator at discrete frequency up to 20 dB are presented. It is shown that a reduction of vibration transfer through a vibration-isolating junction (expansion joints) of pipelines with liquid is the most complicated and has hardly been developed so far. This problem is essential for vibration isolation of power equipment from the seating and the environment through pipelines with water and steam in the power and transport engineering, shipbuilding, and in oil and gas pipelines in pumping stations. For improving efficiency, reducing the energy consumption, and decreasing the overall dimensions of equipment, it is advisable to combine the work of an active system with passive damping means, the use of which is not always sufficient. The executive component of the systems of active damping should be placed behind the vibration isolators (expansion joints). It is shown that the existence of working medium and connection of vibration with pressure pulsations in existing designs of pipeline expansion joints lead to growth of vibration stiffness of the expansion joint with the environment by two and more orders as compared with the static stiffness and makes difficulties for using the active methods. For active damping of vibration transfer through expansion joints of pipelines with a liquid, it is necessary to develop expansion joint structures with minimal connection of vibrations and pulsations and minimal
Dimitrić Marković, Jasmina M; Marković, Zoran S; Milenković, Dejan; Jeremić, Svetlana
2011-12-01
This paper addresses experimental and theoretical research in fisetin (2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one) structure by means of experimental IR and Raman spectroscopies and mechanistic calculations. Density Functional Theory calculations, with M05-2X functional and the 6-311+G (2df, p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure, vibrational bands' positions and their intensities. Potential energy distribution (PED) values and the description of the largest vibrational contributions to the normal modes are calculated. The most intense bands appear in the 1650-1500 cm(-1) wavenumber region. This region involves a combination of the CO, C2C3 and C-C stretching vibrational modes. Most of the bands in the 1500-1000 cm(-1) range involve C-C stretching, O-C stretching and in-plane C-C-H, C-O-H, C-C-O and C-C-C bending vibrations of the rings. The region below 1000 cm(-1) is characteristic to the combination of in plane C-C-C-H, H-C-C-H, C-C-C-C, C-C-O-C and out of plane O-C-C-C, C-C-O-C, C-C-C-C torsional modes. The Raman spectra of baicalein and quercetin were used for qualitative comparison with fisetin spectrum and verification of band assignments. The applied detailed vibrational spectral analysis and the assignments of the bands, proposed on the basis of fundamentals, reproduced the experimental results with high degree of accuracy. Copyright © 2011 Elsevier B.V. All rights reserved.
Dimitrić Marković, Jasmina M.; Marković, Zoran S.; Milenković, Dejan; Jeremić, Svetlana
2011-12-01
This paper addresses experimental and theoretical research in fisetin (2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one) structure by means of experimental IR and Raman spectroscopies and mechanistic calculations. Density Functional Theory calculations, with M05-2X functional and the 6-311+G (2df, p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure, vibrational bands' positions and their intensities. Potential energy distribution (PED) values and the description of the largest vibrational contributions to the normal modes are calculated. The most intense bands appear in the 1650-1500 cm -1 wavenumber region. This region involves a combination of the C dbnd O, C2 dbnd C3 and C-C stretching vibrational modes. Most of the bands in the 1500-1000 cm -1 range involve C-C stretching, O-C stretching and in-plane C-C-H, C-O-H, C-C-O and C-C-C bending vibrations of the rings. The region below 1000 cm -1 is characteristic to the combination of in plane C-C-C-H, H-C-C-H, C-C-C-C, C-C-O-C and out of plane O-C-C-C, C-C-O-C, C-C-C-C torsional modes. The Raman spectra of baicalein and quercetin were used for qualitative comparison with fisetin spectrum and verification of band assignments. The applied detailed vibrational spectral analysis and the assignments of the bands, proposed on the basis of fundamentals, reproduced the experimental results with high degree of accuracy.
Rana, Kiran; Boyd, Stephen A; Teppen, Brian J; Li, Hui; Liu, Cun; Johnston, Cliff T
2009-04-28
The interaction of dibenzo-p-dioxin (DD), from aqueous suspension, with smectite was investigated using in situ vibrational spectroscopy (FTIR and Raman), structural and batch sorption techniques. Batch sorption isotherms were integrated with in situ attenuated total reflectance (ATR)-FTIR and Raman spectroscopy and X-ray diffraction. Sorption isotherms revealed that the affinity of DD for smectite in aqueous suspension was strongly influenced both by the type of smectite and by the nature of the exchangeable cation. Cs-saponite showed a much higher affinity over Rb-, K- and Na-exchange saponites. In addition, DD sorption was found to depend on clay type with DD showing a high affinity for the tetrahedrally substituted trioctahedral saponite over SWy-2 and Upton montmorillonites. A structural model is introduced to account for the influence of clay type. Raman and FTIR data provided complementary molecular-level insight into the sorption mechanisms. In the case of Cs-saponite, the selection rules of DD based on D(2h) symmetry were broken indicating a site-specific interaction between DD and intercalated Cs(+) ions in the interlayer of the clay. Polarized in situ ATR-FTIR spectra revealed that the molecular plane of sorbed DD was tilted with respect to the clay surface which was consistent with a d-spacing of 1.49 nm. Finally, cation-induced changes in both the skeletal ring vibrations and the asymmetric C-O-C stretching vibrations provided evidence for site specific interactions between the DD and exchangeable cations in the clay interlayer. Together, the combined macroscopic and spectroscopic data show a surprising link between a hydrophilic material and a planar hydrophobic aromatic hydrocarbon.
Vibrational spectroscopic study of dehydroacetic acid and its cinnamoyl pyrone derivatives
Billes, Ferenc; Elečková, Lenka; Mikosch, Hans; Andruch, Vasil
2015-07-01
The infrared and Raman spectra of dehydroacetic acid and some of its derivatives were measured. The assignments of the vibrational bands were based on quantum chemical calculations and normal coordinate analysis. The optimized structures, atomic net charges and dipole moments of the investigated molecules were also results of our quantum chemical calculations. The analysis of the last properties made possible a deeper insight into the structure and substituent effect on the investigated molecules. One of them is presented in the graphical abstract.
SEM, EDS and vibrational spectroscopic study of dawsonite NaAl(CO3)(OH)2
Frost, Ray L.; López, Andrés; Scholz, Ricardo; Sampaio, Ney Pinheiro; de Oliveira, Fernando A. N.
2015-02-01
In this work we have studied the mineral dawsonite by using a combination of scanning electron microscopy with EDS and vibrational spectroscopy. Single crystals show an acicular habitus forming aggregates with a rosette shape. The chemical analysis shows a phase composed of C, Al, and Na. Two distinct Raman bands at 1091 and 1068 cm-1 are assigned to the CO32- ν1 symmetric stretching mode. Multiple bands are observed in both the Raman and infrared spectra in the antisymmetric stretching and bending regions showing that the symmetry of the carbonate anion is reduced and in all probability the carbonate anions are not equivalent in the dawsonite structure. Multiple OH deformation vibrations centred upon 950 cm-1 in both the Raman and infrared spectra show that the OH units in the dawsonite structure are non-equivalent. Raman bands observed at 3250, 3283 and 3295 cm-1 are assigned to OH stretching vibrations. The position of these bands indicates strong hydrogen bonding of the OH units in the dawsonite structure. The formation of the mineral dawsonite has the potential to offer a mechanism for the geosequestration of greenhouse gases.
Vibration of carbon nanotubes with defects: order reduction methods
Hudson, Robert B.; Sinha, Alok
2018-03-01
Order reduction methods are widely used to reduce computational effort when calculating the impact of defects on the vibrational properties of nearly periodic structures in engineering applications, such as a gas-turbine bladed disc. However, despite obvious similarities these techniques have not yet been adapted for use in analysing atomic structures with inevitable defects. Two order reduction techniques, modal domain analysis and modified modal domain analysis, are successfully used in this paper to examine the changes in vibrational frequencies, mode shapes and mode localization caused by defects in carbon nanotubes. The defects considered are isotope defects and Stone-Wales defects, though the methods described can be extended to other defects.
Laser method of acoustical emission control from vibrating surfaces
Motyka, Zbigniew
2013-01-01
For limitation of the noise in environment, the necessity occurs of determining and location of sources of sounds emitted from surfaces of many machines and devices, assuring in effect the possibility of suitable constructional changes implementation, targeted at decreasing of their nuisance. In the paper, the results of tests and calculations are presented for plane surface sources emitting acoustic waves. The tests were realized with the use of scanning laser vibrometer which enabled remote registration and the spectral analysis of the surfaces vibrations. The known hybrid digital method developed for determination of sound wave emission from such surfaces divided into small finite elements was slightly modified by distinguishing the phase correlations between such vibrating elements. The final method being developed may find use in wide range of applications for different forms of vibrations of plane surfaces.
International Nuclear Information System (INIS)
Perotin, L.; Granger, S.
1997-01-01
In order to improve the prediction of wear problems due to flow-induced vibration in PWR components, an inverse method for identifying a distributed random excitation acting on a dynamical system has been developed at EDF. This method, whose applications go far beyond the flow-induced vibration field, has been implemented into the MEIDEE software. This method is presented. (author)
Recent development of the passive vibration control method
Ishida, Yukio
2012-05-01
This paper introduces new passive vibration suppression methods developed recently in our laboratory. First, two methods used to suppress steady-state resonances are explained. One is the improvement of the efficiency of a ball balancer. A simple method to eliminate the influence of friction of balls and to improve its efficiency is introduced. The other is an effective method that utilizes the discontinuous spring characteristics. Secondly, a method to eliminate unstable ranges in rotor systems is explained. Unstable ranges in an asymmetrical shaft, and in a hollow rotor partially filled with liquid, are eliminated by the discontinuous spring characteristics. Thirdly, a method to suppress self-excited oscillations is explained. Self-excited oscillations due to internal damping and rubbing are discussed. Finally, the methods of using a pendulum or roller type absorbers to suppress torsional vibrations are explained.
Neutron vibrational spectroscopic studies of novel tire-derived carbon materials.
Li, Yunchao; Cheng, Yongqiang; Daemen, Luke L; Veith, Gabriel M; Levine, Alan M; Lee, Richard J; Mahurin, Shannon M; Dai, Sheng; Naskar, Amit K; Paranthaman, Mariappan Parans
2017-08-23
Sulfonated tire-derived carbons have been demonstrated to be high value-added carbon products of tire recycling in several energy storage system applications including lithium, sodium, potassium ion batteries and supercapacitors. In this communication, we compared different temperature pyrolyzed sulfonated tire-derived carbons with commercial graphite and unmodified/non-functionalized tire-derived carbon by studying the surface chemistry and properties, vibrational spectroscopy of the molecular structure, chemical bonding such as C-H bonding, and intermolecular interactions of the carbon materials. The nitrogen adsorption-desorption studies revealed the tailored micro and meso pore size distribution of the carbon during the sulfonation process. XPS and neutron vibrational spectra showed that the sulfonation of the initial raw tire powders could remove the aliphatic hydrogen containing groups ([double bond splayed left]CH 2 and -CH 3 groups) and reduce the number of heteroatoms that connect to carbon. The absence of these functional groups could effectively improve the first cycle efficiency of the material in rechargeable batteries. Meanwhile, the introduced -SO 3 H functional group helped in producing terminal H at the edge of the sp 2 bonded graphite-like layers. This study reveals the influence of the sulfonation process on the recovered hard carbon from used tires and provides a pathway to develop and improve advanced energy storage materials.
Comparison of vibrational conductivity and radiative energy transfer methods
Le Bot, A.
2005-05-01
This paper is concerned with the comparison of two methods well suited for the prediction of the wideband response of built-up structures subjected to high-frequency vibrational excitation. The first method is sometimes called the vibrational conductivity method and the second one is rather known as the radiosity method in the field of acoustics, or the radiative energy transfer method. Both are based on quite similar physical assumptions i.e. uncorrelated sources, mean response and high-frequency excitation. Both are based on analogies with some equations encountered in the field of heat transfer. However these models do not lead to similar results. This paper compares the two methods. Some numerical simulations on a pair of plates joined along one edge are provided to illustrate the discussion.
Abbas, Ashgar; Gökce, Halil; Bahçeli, Semiha
2016-01-05
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.
Miladi, L.; Oueslati, A.; Guidara, K.
2017-11-01
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).
Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Gunasekaran, S.; Rajakumar, P. R.; Anbalagan, G.
2015-06-01
Single crystals of melaminium benzoate dihydrate (MBDH) have been grown from aqueous solution by the slow solvent evaporation method at room temperature. Crystalline nature of the grown crystal has been confirmed by X-ray powder diffraction studies. The optimized geometry, frequency and intensity of the vibrational bands of MBDH were obtained by the Hartree-Fock and density functional theory using B3LYP/cam-B3LYP with 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with the experimental FT-IR and FT-Raman spectral values. The obtained vibrational wavenumbers and optimized geometric parameters are found to be in good agreement with the experimental data. UV-Visible spectrum was recorded in the region 200-400 nm and the electronic properties, HOMO-LUMO energies and other related electronic parameters are calculated. The isotropic chemical shifts computed by 1H and 13C NMR analysis also show good agreement with experimental observation. Natural bond orbital (NBO) analysis has been performed on MBDH compound to analyze the stability of the molecule arising from hyperconjugative interactions and charge delocalization. Molecular electrostatic potential surface (MEP) has also been performed by DFT/cam-B3LYP method with 6-311++G(d,p) basis set. Differential scanning calorimetric measurements performed on the powder sample indicate the phase transition point approximately at 368 and 358 K for heating and cooling, respectively.
DEFF Research Database (Denmark)
Jalkanen, Karl J.; Jürgensen, Vibeke Würtz; Degtyarenko, I.M.
2005-01-01
We here present a combined VA, VCD, Raman and ROA vibrational study of phenyloxirane. We have simulated the vibrational absorption (VA), also called IR, vibrational circular dichroism (VCD), Raman scattering and Raman optical activity (ROA) intensities utilizing the density functional theory (DFT...
Optical spectroscopic methods for probing the conformational stability of immobilised enzymes.
Ganesan, Ashok; Moore, Barry D; Kelly, Sharon M; Price, Nicholas C; Rolinski, Olaf J; Birch, David J S; Dunkin, Ian R; Halling, Peter J
2009-07-13
We report the development of biophysical techniques based on circular dichroism (CD), diffuse reflectance infrared Fourier transform (DRIFT) and tryptophan (Trp) fluorescence to investigate in situ the structure of enzymes immobilised on solid particles. Their applicability is demonstrated using subtilisin Carlsberg (SC) immobilised on silica gel and Candida antartica lipase B immobilised on Lewatit VP.OC 1600 (Novozyme 435). SC shows nearly identical secondary structure in solution and in the immobilised state as evident from far UV CD spectra and amide I vibration bands. Increased near UV CD intensity and reduced Trp fluorescence suggest a more rigid tertiary structure on the silica surface. After immobilised SC is inactivated, these techniques reveal: a) almost complete loss of near UV CD signal, suggesting loss of tertiary structure; b) a shift in the amide I vibrational band from 1658 cm(-1) to 1632 cm(-1), indicating a shift from alpha-helical structure to beta-sheet; c) a substantial blue shift and reduced dichroism in the far UV CD, supporting a shift to beta-sheet structure; d) strong increase in Trp fluorescence intensity, which reflects reduced intramolecular quenching with loss of tertiary structure; and e) major change in fluorescence lifetime distribution, confirming a substantial change in Trp environment. DRIFT measurements suggest that pressing KBr discs may perturb protein structure. With the enzyme on organic polymer it was possible to obtain near UV CD spectra free of interference by the carrier material. However, far UV CD, DRIFT and fluorescence measurements showed strong signals from the organic support. In conclusion, the spectroscopic methods described here provide structural information hitherto inaccessible, with their applicability limited by interference from, rather than the particulate nature of, the support material.
International Nuclear Information System (INIS)
Baldock, Clive
2004-01-01
Since Gore et al published their paper on Fricke gel dosimetry, the predominant method of evaluation of both Fricke and polymer gel dosimeters has been magnetic resonance imaging (MRI). More recently optical computer tomography (CT) has also been a favourable evaluation method. Other techniques have been explored and developed as potential evaluation techniques in gel dosimetry. This paper reviews these other developments
Vibration analysis of the piping system using the modal analysis method, 1
International Nuclear Information System (INIS)
Fujikawa, Takeshi; Kurohashi, Michiya; Inoue, Yoshio
1975-01-01
Modal analysis method was developed for the vibration analysis of piping system in nuclear or chemical plants, with finite element theory, and verified by sinusoidal vibration method. The natural vibration equation for pipings was derived with stiffness, attenuation and mass matrices, and eigenvalues are obtained with usual method, then the forced vibration equation for pipings was derived with the same manner, and the special solutions are given by modal method from the eigenvalues of the natural vibration equation. Three simple piping models (one, two and three dimensional) were made, and the natural vibration frequency was measured with forced input from an electrical dynamic shaker and a sound speaker. The experimental values of natural vibration frequency showed good agreement with the results by the analytical method. Therefore the theoretical approach for piping system vibration was proved to be valid. (Iwase, T.)
Vibrational and spectroscopic analysis of white light emitting Bi2SiO5 nanophosphor
Kumari, Pushpa; Dwivedi, Y.
2017-06-01
A series of Dy3 + ion activated Bi2SiO5 nanophosphors were synthesized by the hydrothermal and coprecipitation methods. Various structural and optical characterizations were made using X-ray diffraction, Scanning and Transmission electron microscopy, UV-Visible-Infrared absorption, Raman Spectroscopy, Photoluminescence, Time resolved luminescence techniques etc. Dy3 + ion doped samples yields characteristic bright yellow and blue emissions, on resonant excitation with 349 nm and 386 nm. The intensity ratio of the yellow/blue peaks was found to be function of Dy ion concentration and synthesis method. We have achieved white colour emission at 1.5 mol% Dy concentration, CIE coordinate (0.36, 0.4) of which fall well within gamut of white light. The time-resolved fluorescence reveals decrease in radiative lifetime values with increasing Dy3 + ions concentration. A comparison between the samples synthesized by different methods, and Dy ion concentrations has been made and detail photo-physics involved is presented in the article.
A simple optical method for measuring the vibration amplitude of a speaker
UEDA, Masahiro; YAMAGUCHI, Toshihiko; KAKIUCHI, Hiroki; SUGA, Hiroshi
1999-01-01
A simple optical method has been proposed for measuring the vibration amplitude of a speaker vibrating with a frequency of approximately 10 kHz. The method is based on a multiple reflection between a vibrating speaker plane and a mirror parallel to that speaker plane. The multiple reflection can magnify a dispersion of the laser beam caused by the vibration, and easily make a measurement of the amplitude. The measuring sensitivity ranges between sub-microns and 1 mm. A preliminary experim...
Vibration analysis of pipes conveying fluid by transfer matrix method
International Nuclear Information System (INIS)
Li, Shuai-jun; Liu, Gong-min; Kong, Wei-tao
2014-01-01
Highlights: • A theoretical study on vibration analysis of pipes with FSI is presented. • Pipelines with high fluid pressure and velocity can be solved by developed method. • Several pipeline schemes are discussed to illustrate the application of the method. • The proposed method is easier to apply compared to most existing procedures. • Influence laws of structural and fluid parameters on FSI of pipe are analyzed. -- Abstract: Considering the effects of pipe wall thickness, fluid pressure and velocity, a developed 14-equation model is presented, which describes the fluid–structure interaction behavior of pipelines. The transfer matrix method has been used for numerical modeling of both hydraulic and structural equations. Based on these models and algorithms, several pipeline schemes are presented to illustrate the application of the proposed method. Furthermore, the influence laws of supports, structural properties and fluid parameters on the dynamic response and natural frequencies of pipeline are analyzed, which shows using the optimal supports and structural properties is beneficial to reduce vibration of pipelines
Rajalakshmi, K.; Gunasekaran, S.; Kumaresan, S.
2015-06-01
The Fourier transform infrared spectra and Fourier transform Raman spectra of Linezolid have been recorded in the regions 4,000-400 and 4,000-100 cm-1, respectively. Utilizing the observed Fourier transform infrared spectra and Fourier transform Raman spectra data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory with 6-31G(d,p), 6-311G(d,p) and M06-2X/6-31G(d,p) levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of Linezolid is reported. Mulliken's net charges have also been calculated. Ultraviolet-visible spectrum of the title molecule has also been calculated using time-dependent density functional method. Besides, molecular electrostatic potential, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis and several thermodynamic properties have been performed by the density functional theoretical method.
Comparison of methods for separating vibration sources in rotating machinery
Klein, Renata
2017-12-01
Vibro-acoustic signatures are widely used for diagnostics of rotating machinery. Vibration based automatic diagnostics systems need to achieve a good separation between signals generated by different sources. The separation task may be challenging, since the effects of the different vibration sources often overlap. In particular, there is a need to separate between signals related to the natural frequencies of the structure and signals resulting from the rotating components (signal whitening), as well as a need to separate between signals generated by asynchronous components like bearings and signals generated by cyclo-stationary components like gears. Several methods were proposed to achieve the above separation tasks. The present study compares between some of these methods. The paper also presents a new method for whitening, Adaptive Clutter Separation, as well as a new efficient algorithm for dephase, which separates between asynchronous and cyclo-stationary signals. For whitening the study compares between liftering of the high quefrencies and adaptive clutter separation. For separating between the asynchronous and the cyclo-stationary signals the study compares between liftering in the quefrency domain and dephase. The methods are compared using both simulated signals and real data.
Satellite Vibration Testing: Angle optimisation method to Reduce Overtesting
Knight, Charly; Remedia, Marcello; Aglietti, Guglielmo S.; Richardson, Guy
2018-06-01
Spacecraft overtesting is a long running problem, and the main focus of most attempts to reduce it has been to adjust the base vibration input (i.e. notching). Instead this paper examines testing alternatives for secondary structures (equipment) coupled to the main structure (satellite) when they are tested separately. Even if the vibration source is applied along one of the orthogonal axes at the base of the coupled system (satellite plus equipment), the dynamics of the system and potentially the interface configuration mean the vibration at the interface may not occur all along one axis much less the corresponding orthogonal axis of the base excitation. This paper proposes an alternative testing methodology in which the testing of a piece of equipment occurs at an offset angle. This Angle Optimisation method may have multiple tests but each with an altered input direction allowing for the best match between all specified equipment system responses with coupled system tests. An optimisation process that compares the calculated equipment RMS values for a range of inputs with the maximum coupled system RMS values, and is used to find the optimal testing configuration for the given parameters. A case study was performed to find the best testing angles to match the acceleration responses of the centre of mass and sum of interface forces for all three axes, as well as the von Mises stress for an element by a fastening point. The angle optimisation method resulted in RMS values and PSD responses that were much closer to the coupled system when compared with traditional testing. The optimum testing configuration resulted in an overall average error significantly smaller than the traditional method. Crucially, this case study shows that the optimum test campaign could be a single equipment level test opposed to the traditional three orthogonal direction tests.
Vibrational spectroscopic analyses of unique yellow feather pigments (spheniscins) in penguins.
Thomas, Daniel B; McGoverin, Cushla M; McGraw, Kevin J; James, Helen F; Madden, Odile
2013-06-06
Many animals extract, synthesize and refine chemicals for colour display, where a range of compounds and structures can produce a diverse colour palette. Feather colours, for example, span the visible spectrum and mostly result from pigments in five chemical classes (carotenoids, melanins, porphyrins, psittacofulvins and metal oxides). However, the pigment that generates the yellow colour of penguin feathers appears to represent a sixth, poorly characterized class of feather pigments. This pigment class, here termed 'spheniscin', is displayed by half of the living penguin genera; the larger and richer colour displays of the pigment are highly attractive. Using Raman and mid-infrared spectroscopies, we analysed yellow feathers from two penguin species (king penguin, Aptenodytes patagonicus; macaroni penguin, Eudyptes chrysolophus) to further characterize spheniscin pigments. The Raman spectrum of spheniscin is distinct from spectra of other feather pigments and exhibits 17 distinctive spectral bands between 300 and 1700 cm(-1). Spectral bands from the yellow pigment are assigned to aromatically bound carbon atoms, and to skeletal modes in an aromatic, heterocyclic ring. It has been suggested that the penguin pigment is a pterin compound; Raman spectra from yellow penguin feathers are broadly consistent with previously reported pterin spectra, although we have not matched it to any known compound. Raman spectroscopy can provide a rapid and non-destructive method for surveying the distribution of different classes of feather pigments in the avian family tree, and for correlating the chemistry of spheniscin with compounds analysed elsewhere. We suggest that the sixth class of feather pigments may have evolved in a stem-lineage penguin and endowed modern penguins with a costly plumage trait that appears to be chemically unique among birds.
Moorthy, N.; Prabakar, P. C. Jobe; Ramalingam, S.; Pandian, G. V.; Anbusrinivasan, P.
2016-04-01
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.
Balachandran, V.; Parimala, K.
This study is a comparative analysis of FT-IR and FT-Raman spectra of vanillin (3-methoxy-4-hydroxybenzaldehyde) and isovanillin (3-hydroxy-4-methoxybenzaldehyde). The molecular structure, vibrational wavenumbers, infrared intensities, Raman scattering activities were calculated for both molecules using the B3LYP density functional theory (DFT) with the standard 6-311++G∗∗ basis set. The computed values of frequencies are scaled using multiple scaling factors to yield good coherence with the observed values. The calculated harmonic vibrational frequencies are compared with experimental FT-IR and FT-Raman spectra. The geometrical parameters and total energies of vanillin and isovanillin were obtained for all the eight conformers (a-h) from DFT/B3LYP method with 6-311++G∗∗ basis set. The computational results identified the most stable conformer of vanillin and isovanillin as in the "a" form. Non-linear properties such as electric dipole moment (μ), polarizability (α), and hyperpolarizability (β) values of the investigated molecules have been computed using B3LYP quantum chemical calculation. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecules.
Directory of Open Access Journals (Sweden)
Aziz Aboulmouhajir
2017-01-01
Full Text Available The 2,3-dimethyl hexane conformational isomerism has been investigated in detail, based on HF, Post-HF and DFT calculations at different basis set. The effect of size of basis, ZPE, thermal contributions, electronic correlation and optimization methods on the conformational stability was discussed. The rotational barriers from the most stable conformer to the lowest energy secondary conformers and their correspondent inversion barriers at both HF and MP2 methods using 6-31G* basis set have also been approached. A normal mode calculation of the most and less-stable conformers using a scaled ab initio force field in terms of non-redundant local symmetry coordinates have been made to elucidate the conformational dependence of the vibrational spectra.
A Vibration Control Method for the Flexible Arm Based on Energy Migration
Directory of Open Access Journals (Sweden)
Yushu Bian
2015-01-01
Full Text Available A vibration control method based on energy migration is proposed to decrease vibration response of the flexible arm undergoing rigid motion. A type of vibration absorber is suggested and gives rise to the inertial coupling between the modes of the flexible arm and the absorber. By analyzing 1 : 2 internal resonance, it is proved that the internal resonance can be successfully created and the exchange of vibration energy is existent. Due to the inertial coupling, the damping enhancement effect is revealed. Via the inertial coupling, vibration energy of the flexible arm can be dissipated by not only the damping of the vibration absorber but also its own enhanced damping, thereby effectively decreasing vibration. Through numerical simulations and analyses, it is proven that this method is feasible in controlling nonlinear vibration of the flexible arm undergoing rigid motion.
Numerical analysis using state space method for vibration control of ...
African Journals Online (AJOL)
In passenger cars the vibrations developed at the ground are transmitted to the passengers through seats. Due to vibrations discomfort is experienced by the passengers. Dampers are being successfully utilized to reduce the vibrations in civil engineering structures. Few dampers are used in passenger cars as well.
Frost, Ray L; López, Andrés; Xi, Yunfei; Lima, Rosa Malena Fernandes; Scholz, Ricardo; Granja, Amanda
2013-12-01
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.
A Novel Vibration Mode Testing Method for Cylindrical Resonators Based on Microphones
Directory of Open Access Journals (Sweden)
Yongmeng Zhang
2015-01-01
Full Text Available Non-contact testing is an important method for the study of the vibrating characteristic of cylindrical resonators. For the vibratory cylinder gyroscope excited by piezo-electric electrodes, mode testing of the cylindrical resonator is difficult. In this paper, a novel vibration testing method for cylindrical resonators is proposed. This method uses a MEMS microphone, which has the characteristics of small size and accurate directivity, to measure the vibration of the cylindrical resonator. A testing system was established, then the system was used to measure the vibration mode of the resonator. The experimental results show that the orientation resolution of the node of the vibration mode is better than 0.1°. This method also has the advantages of low cost and easy operation. It can be used in vibration testing and provide accurate results, which is important for the study of the vibration mode and thermal stability of vibratory cylindrical gyroscopes.
Zhou, Danfeng; Yu, Peichang; Wang, Lianchun; Li, Jie
2017-11-01
The levitation gap of the urban maglev train is around 8 mm, which puts a rather high requirement on the smoothness of the track. In practice, it is found that the track irregularity may cause stability problems when the maglev train is traveling. In this paper, the dynamic response of the levitation module, which is the basic levitation structure of the urban maglev train, is investigated in the presence of track irregularities. Analyses show that due to the structural configuration of the levitation module, the vibration of the levitation gap may be amplified and "resonances" may be observed under some specified track wavelengths and train speeds; besides, it is found that the gap vibration of the rear levitation unit in a levitation module is more significant than that of the front levitation unit, which agrees well with practice. To suppress the vibration of the rear levitation gap, an adaptive vibration control method is proposed, which utilizes the information of the front levitation unit as a reference. A pair of mirror FIR (finite impulse response) filters are designed and tuned by an adaptive mechanism, and they produce a compensation signal for the rear levitation controller to cancel the disturbance brought by the track irregularity. Simulations under some typical track conditions, including the sinusoidal track profile, random track irregularity, as well as track steps, indicate that the adaptive vibration control scheme can significantly reduce the amplitude of the rear gap vibration, which provides a method to improve the stability and ride comfort of the maglev train.
Marchewka, M. K.; Drozd, M.
2012-12-01
Crystalline complexes between ethylenediammonium dication and terephthalate, chloroacetate, phosphite, selenite and sulfamate anions were obtained by slow evaporation from water solution method. Room temperature powder infrared and Raman measurements were carried out. For ethylenediammonium terephthalate theoretical calculations of structure were performed by two ways: ab-initio HF and semiempirical PM3. In this case the PM3 method gave more accurate structure (closer to X-ray results). The additional PM3 calculations of vibrational spectra were performed. On the basis theoretical approach and earlier vibrational studies of similar compounds the vibrational assignments for observed bands have been proposed. All compounds were checked for second harmonic generation (SHG).
Tracking of protein folding by chiral spectroscopic methods
Czech Academy of Sciences Publication Activity Database
Krupová, Monika; Andrushchenko, Valery; Bouř, Petr
2016-01-01
Roč. 23, č. 1 (2016), s. 36 ISSN 1211-5894. [Discussions in Structural Molecular Biology /14./. 17.03.2016-19.03.2016, Nové Hrady] R&D Projects: GA ČR(CZ) GA16-04902S; GA ČR GA15-09072S Institutional support: RVO:61388963 Keywords : proteins * fibrils * lanthanides * vibrational circular dichroism * circularly polarised luminescence Subject RIV: CF - Physical ; Theoretical Chemistry
Directory of Open Access Journals (Sweden)
Sagar Dhakal
2018-02-01
Full Text Available Therapeutic and subtherapeutic use of veterinary drugs has increased the risk of residue contamination in animal food products. Antibiotics such as tetracycline are used for mastitis treatment of lactating cows. Milk expressed from treated cows before the withdrawal period has elapsed may contain tetracycline residue. This study developed a simple surface-enhanced Raman spectroscopic (SERS method for on-site screening of tetracycline residue in milk and water. Six batches of silver colloid nanoparticles were prepared for surface enhancement measurement. Milk-tetracycline and water-tetracycline solutions were prepared at seven concentration levels (1000, 500, 100, 10, 1, 0.1, and 0.01 ppm and spiked with silver colloid nanoparticles. A 785 nm Raman spectroscopic system was used for spectral measurement. Tetracycline vibrational modes were observed at 1285, 1317 and 1632 cm−1 in water-tetracycline solutions and 1322 and 1621 cm−1 (shifted from 1317 and 1632 cm−1, respectively in milk-tetracycline solutions. Tetracycline residue concentration as low as 0.01 ppm was detected in both the solutions. The peak intensities at 1285 and 1322 cm−1 were used to estimate the tetracycline concentrations in water and milk with correlation coefficients of 0.92 for water and 0.88 for milk. Results indicate that this SERS method is a potential tool that can be used on-site at field production for qualitative and quantitative detection of tetracycline residues.
Dhakal, Sagar; Chao, Kuanglin; Huang, Qing; Kim, Moon; Schmidt, Walter; Qin, Jianwei; Broadhurst, C Leigh
2018-02-01
Therapeutic and subtherapeutic use of veterinary drugs has increased the risk of residue contamination in animal food products. Antibiotics such as tetracycline are used for mastitis treatment of lactating cows. Milk expressed from treated cows before the withdrawal period has elapsed may contain tetracycline residue. This study developed a simple surface-enhanced Raman spectroscopic (SERS) method for on-site screening of tetracycline residue in milk and water. Six batches of silver colloid nanoparticles were prepared for surface enhancement measurement. Milk-tetracycline and water-tetracycline solutions were prepared at seven concentration levels (1000, 500, 100, 10, 1, 0.1, and 0.01 ppm) and spiked with silver colloid nanoparticles. A 785 nm Raman spectroscopic system was used for spectral measurement. Tetracycline vibrational modes were observed at 1285, 1317 and 1632 cm -1 in water-tetracycline solutions and 1322 and 1621 cm -1 (shifted from 1317 and 1632 cm -1 , respectively) in milk-tetracycline solutions. Tetracycline residue concentration as low as 0.01 ppm was detected in both the solutions. The peak intensities at 1285 and 1322 cm -1 were used to estimate the tetracycline concentrations in water and milk with correlation coefficients of 0.92 for water and 0.88 for milk. Results indicate that this SERS method is a potential tool that can be used on-site at field production for qualitative and quantitative detection of tetracycline residues.
Free vibration of finite cylindrical shells by the variational method
International Nuclear Information System (INIS)
Campen, D.H. van; Huetink, J.
1975-01-01
The calculation of the free vibrations of circular cylindrical shells of finite length has been of engineer's interest for a long time. The motive for the present calculations originates from a particular type of construction at the inlet of a sodium heated superheater with helix heating bundle for SNR-Kalkar. The variational analysis is based on a modified energy functional for cylindrical shells, proposed by Koiter and resulting in Morley's equilibrium equations. As usual, the dispacement amplitude is assumed to be distributed harmonically in the circumferential direction of the shell. Following the method of Gontkevich, the dependence between the displacements of the shell middle surface and the axial shell co-ordinate is expressed approximately by a set of eigenfunctions of a free vibrating beam satisfying the desired boundary conditions. Substitution of this displacement expression into the virtual work equation for the complete shell leads to a characteristic equation determining the natural frequencies. The calculations are carried out for a clamped-clamped and a clamped-free cylinder. A comparison is given between the above numerical results and experimental and theoretical results from literature. In addition, the influence of surrounding fluid mass on the above frequencies is analysed for a clamped-clamped shell. The solution for the velocity potential used in this case differs from the solutions used in literature until now in that not only travelling waves in the axial direction are considered. (Auth.)
A new drilling method-Earthworm-like vibration drilling.
Wang, Peng; Ni, Hongjian; Wang, Ruihe
2018-01-01
The load transfer difficulty caused by borehole wall friction severely limits the penetration rate and extended-reach limit of complex structural wells. A new friction reduction technology termed "earthworm-like drilling" is proposed in this paper to improve the load transfer of complex structural wells. A mathematical model based on a "soft-string" model is developed and solved. The results show that earthworm-like drilling is more effective than single-point vibration drilling. The amplitude and frequency of the pulse pressure and the installation position of the shakers have a substantial impact on friction reduction and load transfer. An optimization model based on the projection gradient method is developed and used to optimize the position of three shakers in a horizontal well. The results verify the feasibility and advantages of earthworm-like drilling, and establish a solid theoretical foundation for its application in oil field drilling.
Polavarapu, Prasad L.; Donahue, Emily A.; Shanmugam, Ganesh; Scalmani, Giovanni; Hawkins, Edward K.; Rizzo, Carmelo; Ibnusaud, Ibrahim; Thomas, Grace; Habel, Deenamma; Sebastian, Dellamol
2013-01-01
Electronic circular dichroism (ECD), optical rotatory dispersion (ORD), and vibrational circular dichroism (VCD) spectra of hibiscus acid dimethyl ester have been measured and analyzed in combination with quantum chemical calculations of corresponding spectra. These results, along with those reported previously for garcinia acid dimethyl ester, reveal that none of these three (ECD, ORD, or VCD) spectroscopic methods, in isolation, can unequivocally establish the absolute configurations of diastereomers. This deficiency is eliminated when a combined spectral analysis of either ECD and VCD or ORD and VCD methods is used. It is also found that the ambiguities in the assignment of absolute configurations of diastereomers may also be overcome when unpolarized vibrational absorption is included in the spectral analysis. PMID:21568330
Research on vibration signal analysis and extraction method of gear local fault
Yang, X. F.; Wang, D.; Ma, J. F.; Shao, W.
2018-02-01
Gear is the main connection parts and power transmission parts in the mechanical equipment. If the fault occurs, it directly affects the running state of the whole machine and even endangers the personal safety. So it has important theoretical significance and practical value to study on the extraction of the gear fault signal and fault diagnosis of the gear. In this paper, the gear local fault as the research object, set up the vibration model of gear fault vibration mechanism, derive the vibration mechanism of the gear local fault and analyzes the similarities and differences of the vibration signal between the gear non fault and the gears local faults. In the MATLAB environment, the wavelet transform algorithm is used to denoise the fault signal. Hilbert transform is used to demodulate the fault vibration signal. The results show that the method can denoise the strong noise mechanical vibration signal and extract the local fault feature information from the fault vibration signal..
Non-traditional vibration mitigation methods for reciprocating compressor system
Eijk, A.; Lange, T.J. de; Vreugd, J. de; Slis, E.J.P.
2016-01-01
Reciprocating compressors generate vibrations caused by pulsation-induced forces, mechanical (unbalanced) free forces and moments, crosshead guide forces and cylinder stretch forces. The traditional way of mitigating the vibration and cyclic stress levels to avoid fatigue failure of parts of the
Energy Technology Data Exchange (ETDEWEB)
Gray, R. O.; Briley, M. M.; Lambert, R. A.; Fuller, V. A.; Newsome, I. M.; Seeds, M. F. [Department of Physics and Astronomy, Appalachian State University, Boone, NC 26808 (United States); Saken, J. M.; Kahvaz, Y. [Department of Physics and Physical Science, Marshall University, Huntington, WV 25755 (United States); Corbally, C. J. [Vatican Observatory Research Group, Steward Observatory, Tucson, AZ 85721-0065 (United States)
2015-12-15
This is the first in a series of papers presenting methods and results from the Young Solar Analogs Project, which began in 2007. This project monitors both spectroscopically and photometrically a set of 31 young (300–1500 Myr) solar-type stars with the goal of gaining insight into the space environment of the Earth during the period when life first appeared. From our spectroscopic observations we derive the Mount Wilson S chromospheric activity index (S{sub MW}), and describe the method we use to transform our instrumental indices to S{sub MW} without the need for a color term. We introduce three photospheric indices based on strong absorption features in the blue-violet spectrum—the G-band, the Ca i resonance line, and the Hydrogen-γ line—with the expectation that these indices might prove to be useful in detecting variations in the surface temperatures of active solar-type stars. We also describe our photometric program, and in particular our “Superstar technique” for differential photometry which, instead of relying on a handful of comparison stars, uses the photon flux in the entire star field in the CCD image to derive the program star magnitude. This enables photometric errors on the order of 0.005–0.007 magnitude. We present time series plots of our spectroscopic data for all four indices, and carry out extensive statistical tests on those time series demonstrating the reality of variations on timescales of years in all four indices. We also statistically test for and discover correlations and anti-correlations between the four indices. We discuss the physical basis of those correlations. As it turns out, the “photospheric” indices appear to be most strongly affected by emission in the Paschen continuum. We thus anticipate that these indices may prove to be useful proxies for monitoring emission in the ultraviolet Balmer continuum. Future papers in this series will discuss variability of the program stars on medium (days–months) and short
Energy Technology Data Exchange (ETDEWEB)
Bratlie, Kaitlin [Univ. of California, Berkeley, CA (United States)
2007-01-01
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 (C_{6}H_{11}) and π-allyl C_{6}H_{9}, respectively, on Pt(100). Increasing pressures to 1.5 Torr form cyclohexyl, π-allyl C_{6}H_{9}, 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-C_{6}H_{9} 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 E_{2u} mode of free benzene, which leads to catalysis. Linear C_{6} (n-hexane, 2-methylpentane, 3-methylpentane, and 1-hexene) hydrocarbons were also investigated in the presence and absence of excess hydrogen on Pt
A method for regulating strong nonlinear vibration energy of the flexible arm
Directory of Open Access Journals (Sweden)
Yushu Bian
2015-07-01
Full Text Available For an oscillating system, large amplitude indicates strong vibration energy. In this article, modal interaction is used as a useful means to regulate strong nonlinear vibration energy of the flexible arm undergoing rigid motion. A method is put forward to migrate and dissipate vibration energy based on modal interaction. By means of multiple-scale perturbation analysis, it is proven that internal resonance can be successfully established between modes of the flexible arm and the vibration absorber. Through examples and analyses, it is verified that this control method is effective in regulating strong vibration energy and can be used to suppress strong nonlinear vibration of the flexible arm undergoing rigid motion.
Signal Processing Methods for Removing the Effects of Whole Body Vibration upon Speech
Bitner, Rachel M.; Begault, Durand R.
2014-01-01
Humans may be exposed to whole-body vibration in environments where clear speech communications are crucial, particularly during the launch phases of space flight and in high-performance aircraft. Prior research has shown that high levels of vibration cause a decrease in speech intelligibility. However, the effects of whole-body vibration upon speech are not well understood, and no attempt has been made to restore speech distorted by whole-body vibration. In this paper, a model for speech under whole-body vibration is proposed and a method to remove its effect is described. The method described reduces the perceptual effects of vibration, yields higher ASR accuracy scores, and may significantly improve intelligibility. Possible applications include incorporation within communication systems to improve radio-communication systems in environments such a spaceflight, aviation, or off-road vehicle operations.
The impact of accelerometer mounting methods on the level of vibrations recorded at ground surface
Directory of Open Access Journals (Sweden)
Krzysztof Czech
2014-08-01
Full Text Available The paper presents the results of field research based on the measurements of accelerations recorded at ground surface. The source of the vibration characterized by high repetition rate of pulse parameters was light falling weight deflectometer ZFG-01. Measurements of vibrations have been carried out using top quality high-precision measuring system produced by Brüel&Kiær. Accelerometers were mounted on a sandy soil surface at the measuring points located radially at 5-m and 10-m distances from the source of vibration. The paper analyses the impact that the method of mounting accelerometers on the ground has on the level of the recorded values of accelerations of vibrations. It has been shown that the method of attaching the sensor to the surface of the ground is crucial for the credibility of the performed measurements.[b]Keywords[/b]: geotechnics, surface vibrations, ground, vibration measurement
Fuel Rod Vibration Measurement Method using a Flap and its Verification
Energy Technology Data Exchange (ETDEWEB)
Yoo, Joo Young; Park, Nam Gyu; Suh, Jung Min; Jeon, Kyeong Lak [KEPCO NF Co., Daejeon (Korea, Republic of)
2011-10-15
Flow-induced vibration is a critical factor for the mechanical integrity of a fuel rod. This vibration can cause leaked fuel through the mechanism, such as grid to rod fretting. To minimize the failures caused by flow-induced vibration, a robust design is needed which takes into account vibrational characteristics. That is, the spacer grid design should be developed to avoid any excessive vibration. On the one hand, if fuel rod vibration can be measured, an estimation of the excitation forces, which are a critical cause of rod failure, should be possible. Therefore, by applying an external force, flow-induced vibration can be roughly estimated when the fuel rod vibration model is used. KEPCO Nuclear Fuel developed the test loop to research flow-induced vibration as shown in Fig.1. The investigation flow-induced vibration (INFINIT) - the test facility - can measure the grid strap vibration and pressure drop of a 5x5 small scale fuel bundle. Basically, using a Laser Doppler Vibrometer (LDV), the vibration of a structure immersed in high speed fluid can be measured. Grid strap vibration is easily measured using an LDV. However, it is quite difficult to measure fuel rod vibration because of the round surface shape of the rods. In addition, measuring current method using the LDV, it was only possible to directly measure fuel rod vibration at the first row of the bundle as the rods behind the first row are obscured. To solve this problem, a thin flap, as shown in Fig. 2(a) can be used as a reflecting target, gaining access to rods within the bundle. The flap is attached to the fuel rod, as in Fig. 2(b). As a result, most of the inner rod vibration can be measured. Before using a flap to measure fuel rod vibration, a verification process was needed to show whether the LDV signal from the flap vibration provided equivalent and reliable signals. Therefore, impact testing was carried out on the fuel rod using a flap. The LDV signals were then compared with accelerometer
International Nuclear Information System (INIS)
Tsuji, Takashi; Maekawa, Akira; Takahashi, Tsuneo
2013-01-01
In nuclear power plants, vibrational stress of piping is measured to prevent its fatigue failures. Easier handling and more efficient performance is desirable for the measurement of vibrational stress. The authors have proposed a method to measure vibrational stress using optical contactless displacement sensors, and have developed a device based on the method. In addition, they downsized the device and improved the method to allow its use for measurements even in narrow spaces in the plants. In this study, vibrational experiment using branch pipes and the device was conducted to confirm the measurement accuracy of the improved method. It was found that the improved method have sufficient accuracy for screening to evaluate the vibrational stress. It was also found that this measurement method was thought to be susceptible to the vibration of main pipe. So a technique was proposed to improve the accuracy of the measurement in this paper. (author)
Spectroscopically Enhanced Method and System for Multi-Factor Biometric Authentication
Pishva, Davar
This paper proposes a spectroscopic method and system for preventing spoofing of biometric authentication. One of its focus is to enhance biometrics authentication with a spectroscopic method in a multifactor manner such that a person's unique ‘spectral signatures’ or ‘spectral factors’ are recorded and compared in addition to a non-spectroscopic biometric signature to reduce the likelihood of imposter getting authenticated. By using the ‘spectral factors’ extracted from reflectance spectra of real fingers and employing cluster analysis, it shows how the authentic fingerprint image presented by a real finger can be distinguished from an authentic fingerprint image embossed on an artificial finger, or molded on a fingertip cover worn by an imposter. This paper also shows how to augment two widely used biometrics systems (fingerprint and iris recognition devices) with spectral biometrics capabilities in a practical manner and without creating much overhead or inconveniencing their users.
Directory of Open Access Journals (Sweden)
Cheng-Wei Fei
2014-01-01
Full Text Available To improve the diagnosis capacity of rotor vibration fault in stochastic process, an effective fault diagnosis method (named Process Power Spectrum Entropy (PPSE and Support Vector Machine (SVM (PPSE-SVM, for short method was proposed. The fault diagnosis model of PPSE-SVM was established by fusing PPSE method and SVM theory. Based on the simulation experiment of rotor vibration fault, process data for four typical vibration faults (rotor imbalance, shaft misalignment, rotor-stator rubbing, and pedestal looseness were collected under multipoint (multiple channels and multispeed. By using PPSE method, the PPSE values of these data were extracted as fault feature vectors to establish the SVM model of rotor vibration fault diagnosis. From rotor vibration fault diagnosis, the results demonstrate that the proposed method possesses high precision, good learning ability, good generalization ability, and strong fault-tolerant ability (robustness in four aspects of distinguishing fault types, fault severity, fault location, and noise immunity of rotor stochastic vibration. This paper presents a novel method (PPSE-SVM for rotor vibration fault diagnosis and real-time vibration monitoring. The presented effort is promising to improve the fault diagnosis precision of rotating machinery like gas turbine.
Recursive-operator method in vibration problems for rod systems
Rozhkova, E. V.
2009-12-01
Using linear differential equations with constant coefficients describing one-dimensional dynamical processes as an example, we show that the solutions of these equations and systems are related to the solution of the corresponding numerical recursion relations and one does not have to compute the roots of the corresponding characteristic equations. The arbitrary functions occurring in the general solution of the homogeneous equations are determined by the initial and boundary conditions or are chosen from various classes of analytic functions. The solutions of the inhomogeneous equations are constructed in the form of integro-differential series acting on the right-hand side of the equation, and the coefficients of the series are determined from the same recursion relations. The convergence of formal solutions as series of a more general recursive-operator construction was proved in [1]. In the special case where the solutions of the equation can be represented in separated variables, the power series can be effectively summed, i.e., expressed in terms of elementary functions, and coincide with the known solutions. In this case, to determine the natural vibration frequencies, one obtains algebraic rather than transcendental equations, which permits exactly determining the imaginary and complex roots of these equations without using the graphic method [2, pp. 448-449]. The correctness of the obtained formulas (differentiation formulas, explicit expressions for the series coefficients, etc.) can be verified directly by appropriate substitutions; therefore, we do not prove them here.
Reduction method for residual stress of welded joint using random vibration
International Nuclear Information System (INIS)
Aoki, Shigeru; Nishimura, Tadashi; Hiroi, Tetsumaro
2005-01-01
Welded joints are used for construction of many structures. Residual stress is induced near the bead caused by locally given heat. Tensile residual stress on the surface may reduce fatigue strength. In this paper, a new method for reduction of residual stress using vibration during welding is proposed. As vibrational load, random vibration, white noise and filtered white noise are used. Two thin plates are butt-welded. Residual stress is measured with a paralleled beam X-ray diffractometer with scintillation counter after removing quenched scale chemically. It is concluded that tensile residual stress near the bead is reduced by using random vibration during welding
Frost, Ray L.; Xi, Yunfei; Scholz, Ricardo; Lima, Rosa Malena Fernandes; Horta, Laura Frota Campos; Lopez, Andres
2013-11-01
The objective of this work is to determine the thermal stability and vibrational spectra of datolite CaBSiO4(OH) and relate these properties to the structure of the mineral. The thermal analysis of datolite shows a mass loss of 5.83% over a 700-775 °C temperature range. This mass loss corresponds to 1 water (H2O) molecules pfu. A quantitative chemical analysis using electron probe was undertaken. The Raman spectrum of datolite is characterized by bands at 917 and 1077 cm-1 assigned to the symmetric stretching modes of BO and SiO tetrahedra. A very intense Raman band is observed at 3498 cm-1 assigned to the stretching vibration of the OH units in the structure of datolite. BOH out-of-plane vibrations are characterized by the infrared band at 782 cm-1. The vibrational spectra are based upon the structure of datolite based on sheets of four- and eight-membered rings of alternating SiO4 and BO3(OH) tetrahedra with the sheets bonded together by calcium atoms.
Bosschaart, Nienke; van Leeuwen, Ton; Aalders, Maurice C.G.; Faber, Dirk
2014-01-01
We reply to the comment by Kraszewski et al on “Quantitative comparison of analysis methods for spectroscopic optical coherence tomography.” We present additional simulations evaluating the proposed window function. We conclude that our simulations show good qualitative agreement with the results of
Struts, A. V.; Barmasov, A. V.; Brown, M. F.
2015-05-01
Here we review the application of modern spectral methods for the study of G-protein-coupled receptors (GPCRs) using rhodopsin as a prototype. Because X-ray analysis gives us immobile snapshots of protein conformations, it is imperative to apply spectroscopic methods for elucidating their function: vibrational (Raman, FTIR), electronic (UV-visible absorption, fluorescence) spectroscopies, and magnetic resonance (electron paramagnetic resonance, EPR), and nuclear magnetic resonance (NMR). In the first of the two companion articles, we discuss the application of optical spectroscopy for studying rhodopsin in a membrane environment. Information is obtained regarding the time-ordered sequence of events in rhodopsin activation. Isomerization of the chromophore and deprotonation of the retinal Schiff base leads to a structural change of the protein involving the motion of helices H5 and H6 in a pH-dependent process. Information is obtained that is unavailable from X-ray crystallography, which can be combined with spectroscopic studies to achieve a more complete understanding of GPCR function.
Cavity Ring-down Spectroscopic System And Method
Alquaity, Awad Bin Saud
2015-05-14
A system and method for cavity ring-down spectroscopy can include a pulsed quantum cascade laser, an optical ring-down cavity, a photodetector, and an oscilloscope. The system and method can produce pulse widths of less than 200 ns with bandwidths greater than 300 pm, as well as provide temporal resolution of greater than 10 .mu.s.
Development and validation of a spectroscopic method for the ...
African Journals Online (AJOL)
Tropical Journal of Pharmaceutical Research ... Purpose: To develop a new analytical method for the quantitative analysis of miconazole ... a simple, reliable and robust method for the characterization of a mixture of the drugs in a dosage form. ... By Country · List All Titles · Free To Read Titles This Journal is Open Access.
Cavity Ring-down Spectroscopic System And Method
Alquaity, Awad Bin Saud; Farooq, Aamir
2015-01-01
A system and method for cavity ring-down spectroscopy can include a pulsed quantum cascade laser, an optical ring-down cavity, a photodetector, and an oscilloscope. The system and method can produce pulse widths of less than 200 ns with bandwidths greater than 300 pm, as well as provide temporal resolution of greater than 10 .mu.s.
International Nuclear Information System (INIS)
Saito, A; Kuroishi, M; Nakai, H
2016-01-01
This paper concerns the noise and structural vibration caused by rotating electric machines. Special attention is given to the magnetic-force induced vibration response of interior-permanent magnet machines. In general, to accurately predict and control the vibration response caused by the electric machines, it is inevitable to model not only the magnetic force induced by the fluctuation of magnetic fields, but also the structural dynamic characteristics of the electric machines and surrounding structural components. However, due to complicated boundary conditions and material properties of the components, such as laminated magnetic cores and varnished windings, it has been a challenge to compute accurate vibration response caused by the electric machines even after their physical models are available. In this paper, we propose a highly-accurate vibration prediction method that couples experimentally-obtained discrete structural transfer functions and numerically-obtained distributed magnetic-forces. The proposed vibration synthesis methodology has been applied to predict vibration responses of an interior permanent magnet machine. The results show that the predicted vibration response of the electric machine agrees very well with the measured vibration response for several load conditions, for wide frequency ranges. (paper)
System and method for damping vibration in a drill string
Wassell, Mark Ellsworth; Turner, William Evans; Burgess, Daniel E; Perry, Carl Allison
2014-03-04
A system for damping vibration in a drill string can include a valve assembly having a supply of a fluid, a first member, and a second member capable of moving in relation to first member in response to vibration of the drill bit. The first and second members define a first and a second chamber for holding the fluid. Fluid can flow between the first and second chambers in response to the movement of the second member in relation to the first member. The valve assembly can also include a coil or a valve for varying a resistance of the fluid to flow between the first and second chambers.
Asath, R. Mohamed; Premkumar, S.; Jawahar, A.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin
2015-06-01
The conformational analysis was carried out for 2-Hydroxy- 3, 5-dinitropyridine molecule using potential energy surface scan and the most stable optimized conformer was predicted. The vibrational frequencies and Mulliken atomic charge distribution were calculated for the optimized geometry of the molecule 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. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intramolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness values of the title molecule were carried out. The nonlinear optical activity of the molecule was studied by means of first order hyperpolarizability, which was computed as 7.64 times greater than urea. The natural bond orbital analysis was performed to confirm the nonlinear optical activity of the molecule.
Directory of Open Access Journals (Sweden)
Mohammad Rastgaar
2009-01-01
Full Text Available This paper provides a state-of-the-art review of eigenstructure assignment methods for vibration cancellation. Eigenstructure assignment techniques have been widely used during the past three decades for vibration suppression in structures, especially in large space structures. These methods work similar to mode localization in which global vibrations are managed such that they remain localized within the structure. Such localization would help reducing vibrations more effectively than other methods of vibration cancellation, by virtue of confining the vibrations close to the source of disturbance. The common objective of different methods of eigenstructure assignment is to provide controller design freedom beyond pole placement, and define appropriate shapes for the eigenvectors of the systems. These methods; however, offer a large and complex design space of options that can often overwhelm the control designer. Recent developments in orthogonal eigenstructure control offers a significant simplification of the design task while allowing some experience-based design freedom. The majority of the papers from the past three decades in structural vibration cancellation using eigenstructure assignment methods are reviewed, along with recent studies that introduce new developments in eigenstructure assignment techniques.
Energy Technology Data Exchange (ETDEWEB)
Lee, Hyun; Kim, Yeon Whan [Korea Electric Power Corp. (KEPCO), Taejon (Korea, Republic of). Research Center; Kim, Tae Ryong; Park, Jin Ho [Korea Atomic Energy Research Inst., Daeduk (Korea, Republic of)
1996-08-01
The main steam piping of nuclear power plant which runs between steam generator and high pressure turbine has been experienced to have a severe effect on the safe operation of the plant due to the vibration induced by the steam flowing inside the piping. The imposed cyclic loads by the vibration could result in the degradation of the related structures such as connection parts between main instruments, valves, pipe supports and building. The objective of the study is to reduce the vibration level of Wolsung nuclear power plant unit 1 main steam pipeline by analyzing vibration characteristics of the piping, identifying sources of the vibration and developing a vibration reduction method .The location of the maximum vibration is piping between the main steam header and steam chest .The stress level was found to be within the allowable limit .The main vibration frequency was found to be 4{approx}6 Hz which is the same as the natural frequency from model test .A vibration reduction method using pipe supports of energy absorbing type(WEAR)is selected .The measured vibration level after WEAR installation was reduced about 36{approx}77% in displacement unit (author). 36 refs., 188 figs.
Numerical analysis using state space method for vibration control of ...
African Journals Online (AJOL)
ATHARVA
carried out for two cases namely car moving on sagged bridges and car ... the vibrations of steel moment resisting frame in reinforced cement concrete buildings. ... active or semi-active dampers rolled into one (Spencer Jr. and Soong, 1999). ... implementation cost, low power consumption, ease of control, simple design ...
Low resolution spectroscopic investigation of Am stars using Automated method
Sharma, Kaushal; Joshi, Santosh; Singh, Harinder P.
2018-04-01
The automated method of full spectrum fitting gives reliable estimates of stellar atmospheric parameters (Teff, log g and [Fe/H]) for late A, F, G, and early K type stars. Recently, the technique was further improved in the cooler regime and the validity range was extended up to a spectral type of M6 - M7 (Teff˜ 2900 K). The present study aims to explore the application of this method on the low-resolution spectra of Am stars, a class of chemically peculiar stars, to examine its robustness for these objects. We use ULySS with the Medium-resolution INT Library of Empirical Spectra (MILES) V2 spectral interpolator for parameter determination. The determined Teff and log g values are found to be in good agreement with those obtained from high-resolution spectroscopy.
Vibrational spectroscopy of SnBr4 and CCl4 using Lie algebraic ...
Indian Academy of Sciences (India)
experimentalists because of the development of new laser spectroscopic techniques. Wulfman played a ... used Lie algebraic methods to study the spectra of molecules (vibron model) using. U(4) algebra. ..... to vibrations of gas molecules.
An adjoint method of sensitivity analysis for residual vibrations of structures subject to impacts
Yan, Kun; Cheng, Gengdong
2018-03-01
For structures subject to impact loads, the residual vibration reduction is more and more important as the machines become faster and lighter. An efficient sensitivity analysis of residual vibration with respect to structural or operational parameters is indispensable for using a gradient based optimization algorithm, which reduces the residual vibration in either active or passive way. In this paper, an integrated quadratic performance index is used as the measure of the residual vibration, since it globally measures the residual vibration response and its calculation can be simplified greatly with Lyapunov equation. Several sensitivity analysis approaches for performance index were developed based on the assumption that the initial excitations of residual vibration were given and independent of structural design. Since the resulting excitations by the impact load often depend on structural design, this paper aims to propose a new efficient sensitivity analysis method for residual vibration of structures subject to impacts to consider the dependence. The new method is developed by combining two existing methods and using adjoint variable approach. Three numerical examples are carried out and demonstrate the accuracy of the proposed method. The numerical results show that the dependence of initial excitations on structural design variables may strongly affects the accuracy of sensitivities.
Determination of structural and spectroscopic parameters of 4-hydroxyantipyrine, using DFT method
International Nuclear Information System (INIS)
Catikkas, B.; Aktan, E.
2010-01-01
In this study, structural and vibrational parameters were calculated. First of all, conformational analysis of 4-hydroxyantipyrine was carried out in gas phase. Then, the geometric parameters (bond length, bond angle and tortion angle) of the most stable conformer were calculated and the Infrared and Raman frequencies of fundamental modes were determined. Calculations were made by using DFT B3LYP/6-311+G(d,p) method implemented the Gaussian 03 program. Afterwards, vibrational assignments of the title molecule were calculated by using Scaled Quantum Mechanical (SQM) analysis. In conclusion, calculated values were compared with corresponding experimental results.
Brodyanski, A. P.; Medvedev, S. A.; Vetter, M.; Kreutz, J.; Jodl, H. J.
2002-09-01
The ir-active phonon sidebands to internal vibrations of oxygen and nitrogen were precisely investigated by Fourier transform infrared spectroscopy in the fundamental and first overtone spectral regions from 10 K to the boiling points at ambient pressure. We showed that an analysis of ir-active phonon sidebands yields important information on the internal vibrations of molecules in a condensed medium (solid or liquid), being complementary to Raman data on vibron frequencies. Analyzing the complete profile of these bands, we determined the band origin frequencies and explored their temperature behavior in all phases of both substances. We present unambiguous direct experimental proofs that this quality corresponds to the frequency of internal vibrations of single molecules. Considering solid oxygen and nitrogen as two limiting cases for simple molecular solids, we interpret this result as a strong evidence for a general fact that an ir-active phonon sideband possesses the same physical origin in pure molecular solids and in impurity centers. The key characteristics of the fundamental vibron energy zone (environmental and resonance frequency shifts) were deduced from the combined analysis of ir and Raman experimental data and their temperature behavior was explored in solid and liquid phases of oxygen and nitrogen at ambient pressure. The character of the short-range orientational order was established in the β-nitrogen based on our theoretical analysis consistent with the present experimental results. We also present the explanation of the origin of pressure-caused changes in the frequency of the Raman vibron mode of solid oxygen at low temperatures.
Vibrational Micro-Spectroscopy of Human Tissues Analysis: Review.
Bunaciu, Andrei A; Hoang, Vu Dang; Aboul-Enein, Hassan Y
2017-05-04
Vibrational spectroscopy (Infrared (IR) and Raman) and, in particular, micro-spectroscopy and micro-spectroscopic imaging have been used to characterize developmental changes in tissues, to monitor these changes in cell cultures and to detect disease and drug-induced modifications. The conventional methods for biochemical and histophatological tissue characterization necessitate complex and "time-consuming" sample manipulations and the results are rarely quantifiable. The spectroscopy of molecular vibrations using mid-IR or Raman techniques has been applied to samples of human tissue. This article reviews the application of these vibrational spectroscopic techniques for analysis of biological tissue published between 2005 and 2015.
Asath, R. Mohamed; Premkumar, S.; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin
2016-05-01
The conformational analysis was carried out for 2-amino-3-chloro-5-trifluoromethylpyridine using potential energy surface (PES) scan 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 package. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness of the molecule were carried out. The nonlinear optical (NLO) activity was studied and the first order hyperpolarizability value was computed, which was 3.48 times greater than the urea. The natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ACTP molecule is a promising candidate for NLO materials.
WAVELETS AND PRINCIPAL COMPONENT ANALYSIS METHOD FOR VIBRATION MONITORING OF ROTATING MACHINERY
Bendjama, Hocine; S. Boucherit, Mohamad
2017-01-01
Fault diagnosis is playing today a crucial role in industrial systems. To improve reliability, safety and efficiency advanced monitoring methods have become increasingly important for many systems. The vibration analysis method is essential in improving condition monitoring and fault diagnosis of rotating machinery. Effective utilization of vibration signals depends upon effectiveness of applied signal processing techniques. In this paper, fault diagnosis is performed using a com...
Diagnosis of Centrifugal Pump Faults Using Vibration Methods
International Nuclear Information System (INIS)
Albraik, A; Althobiani, F; Gu, F; Ball, A
2012-01-01
Pumps are the largest single consumer of power in industry. This means that faulty pumps cause a high rate of energy loss with associated performance degradation, high vibration levels and significant noise radiation. This paper investigates the correlations between pump performance parameters including head, flow rate and energy consumption and surface vibration for the purpose of both pump condition monitoring and performance assessment. Using an in-house pump system, a number of experiments have been carried out on a centrifugal pump system using five impellers: one in good condition and four others with different defects, and at different flow rates for the comparison purposes. The results have shown that each defective impeller performance curve (showing flow, head, efficiency and NPSH (Net Positive Suction Head) is different from the benchmark curve showing the performance of the impeller in good condition. The exterior vibration responses were investigated to extract several key features to represent the healthy pump condition, pump operating condition and pump energy consumption. In combination, these parameter allow an optimal decision for pump overhaul to be made.
Diagnosis of Centrifugal Pump Faults Using Vibration Methods
Albraik, A.; Althobiani, F.; Gu, F.; Ball, A.
2012-05-01
Pumps are the largest single consumer of power in industry. This means that faulty pumps cause a high rate of energy loss with associated performance degradation, high vibration levels and significant noise radiation. This paper investigates the correlations between pump performance parameters including head, flow rate and energy consumption and surface vibration for the purpose of both pump condition monitoring and performance assessment. Using an in-house pump system, a number of experiments have been carried out on a centrifugal pump system using five impellers: one in good condition and four others with different defects, and at different flow rates for the comparison purposes. The results have shown that each defective impeller performance curve (showing flow, head, efficiency and NPSH (Net Positive Suction Head) is different from the benchmark curve showing the performance of the impeller in good condition. The exterior vibration responses were investigated to extract several key features to represent the healthy pump condition, pump operating condition and pump energy consumption. In combination, these parameter allow an optimal decision for pump overhaul to be made [1].
An analytical method for free vibration analysis of functionally graded beams with edge cracks
Wei, Dong; Liu, Yinghua; Xiang, Zhihai
2012-03-01
In this paper, an analytical method is proposed for solving the free vibration of cracked functionally graded material (FGM) beams with axial loading, rotary inertia and shear deformation. The governing differential equations of motion for an FGM beam are established and the corresponding solutions are found first. The discontinuity of rotation caused by the cracks is simulated by means of the rotational spring model. Based on the transfer matrix method, then the recurrence formula is developed to get the eigenvalue equations of free vibration of FGM beams. The main advantage of the proposed method is that the eigenvalue equation for vibrating beams with an arbitrary number of cracks can be conveniently determined from a third-order determinant. Due to the decrease in the determinant order as compared with previous methods, the developed method is simpler and more convenient to analytically solve the free vibration problem of cracked FGM beams. Moreover, free vibration analyses of the Euler-Bernoulli and Timoshenko beams with any number of cracks can be conducted using the unified procedure based on the developed method. These advantages of the proposed procedure would be more remarkable as the increase of the number of cracks. A comprehensive analysis is conducted to investigate the influences of the location and total number of cracks, material properties, axial load, inertia and end supports on the natural frequencies and vibration mode shapes of FGM beams. The present work may be useful for the design and control of damaged structures.
An Efficient Method of Vibration Diagnostics For Rotating Machinery Using a Decision Tree
Directory of Open Access Journals (Sweden)
Bo Suk Yang
2000-01-01
Full Text Available This paper describes an efficient method to automatize vibration diagnosis for rotating machinery using a decision tree, which is applicable to vibration diagnosis expert system. Decision tree is a widely known formalism for expressing classification knowledge and has been used successfully in many diverse areas such as character recognition, medical diagnosis, and expert systems, etc. In order to build a decision tree for vibration diagnosis, we have to define classes and attributes. A set of cases based on past experiences is also needed. This training set is inducted using a result-cause matrix newly developed in the present work instead of using a conventionally implemented cause-result matrix. This method was applied to diagnostics for various cases taken from published work. It is found that the present method predicts causes of the abnormal vibration for test cases with high reliability.
A new online secondary path modeling method for adaptive active structure vibration control
International Nuclear Information System (INIS)
Pu, Yuxue; Zhang, Fang; Jiang, Jinhui
2014-01-01
This paper proposes a new variable step size FXLMS algorithm with an auxiliary noise power scheduling strategy for online secondary path modeling. The step size for the secondary path modeling filter and the gain of auxiliary noise are varied in accordance with the parameters available directly. The proposed method has a low computational complexity. Computer simulations show that an active vibration control system with the proposed method gives much better vibration attenuation and modeling accuracy at a faster convergence rate than existing methods. National Instruments’ CompactRIO is used as an embedded processor to control simply supported beam vibration. Experimental results indicate that the vibration of the beam has been effectively attenuated. (papers)
Callahan, Karen M; Casillas-Ituarte, Nadia N; Roeselová, Martina; Allen, Heather C; Tobias, Douglas J
2010-04-22
Magnesium dication plays many significant roles in biochemistry. While it is available to the environment from both ocean waters and mineral salts on land, its roles in environmental and atmospheric chemistry are still relatively unknown. Several pieces of experimental evidence suggest that contact ion pairing may not exist at ambient conditions in solutions of magnesium chloride up to saturation concentrations. This is not typical of most ions. There has been disagreement in the molecular dynamics literature concerning the existence of ion pairing in magnesium chloride solutions. Using a force field developed during this study, we show that contact ion pairing is not energetically favorable. Additionally, we present a concentration-dependent Raman spectroscopic study of the Mg-O(water) hexaaquo stretch that clearly supports the absence of ion pairing in MgCl(2) solutions, although a transition occurring in the spectrum between 0.06x and 0.09x suggests a change in solution structure. Finally, we compare experimental and calculated observables to validate our force field as well as two other commonly used magnesium force fields, and in the process show that ion pairing of magnesium clearly is not observed at higher concentrations in aqueous solutions of magnesium chloride, independent of the choice of magnesium force field, although some force fields give better agreement to experimental results than others.
International Nuclear Information System (INIS)
Simon, G.
1990-01-01
Using advanced calculation programs, the inherent behavior and response behavior of structures can reliably be predetermined. In contrast, the dynamic forces affecting a system, in particular unbalances, are often unkown. From balancing of individual rotors, only the vibration path amplitudes at the measuring points used are known. However, these may originate from quite different unbalance distributions. Using probabilistic methods, however, values for the vibrational behavior of the overall structure can be derived from this. (orig.) [de
Directory of Open Access Journals (Sweden)
Zamorska Izabela
2018-01-01
Full Text Available The subject of the paper is an application of the non-destructive vibration method for identifying the location of two cracks occurring in a beam. The vibration method is based on knowledge of a certain number of vibration frequencies of an undamaged element and the knowledge of the same number of vibration frequencies of an element with a defect. The analyzed beam, with a variable cross-sectional area, has been described according to the Bernoulli-Euler theory. To determine the values of free vibration frequencies the analytical solution, with the help of the Green’s function method, has been used.
Application of Spectroscopic Methods for Structural Analysis of Chitin and Chitosan
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Jolanta Kumirska
2010-04-01
Full Text Available Chitin, the second most important natural polymer in the world, and its N-deacetylated derivative chitosan, have been identified as versatile biopolymers for a broad range of applications in medicine, agriculture and the food industry. Two of the main reasons for this are firstly the unique chemical, physicochemical and biological properties of chitin and chitosan, and secondly the unlimited supply of raw materials for their production. These polymers exhibit widely differing physicochemical properties depending on the chitin source and the conditions of chitosan production. The presence of reactive functional groups as well as the polysaccharide nature of these biopolymers enables them to undergo diverse chemical modifications. A complete chemical and physicochemical characterization of chitin, chitosan and their derivatives is not possible without using spectroscopic techniques. This review focuses on the application of spectroscopic methods for the structural analysis of these compounds.
Maekawa, Akira; Tsuji, Takashi; Takahashi, Tsuneo; Noda, Michiyasu
2014-02-01
In nuclear power plants, vibration stress of piping is frequently evaluated to prevent fatigue failure. A simple and fast measurement method is attractive to evaluate many piping systems efficiently. In this study, a method to measure the vibration stress using optical contactless displacement sensors was proposed, the prototype instrument was developed, and the instrument practicality for the method was verified. In the proposed method, light emitting diodes (LEDs) were used as measurement sensors and the vibration stress was estimated by measuring the deformation geometry of the piping caused by oscillation, which was measured as the piping curvature radius. The method provided fast and simple vibration estimates for small-bore piping. Its verification and practicality were confirmed by vibration tests using a test pipe and mock-up piping. The stress measured by both the proposed method and an accurate conventional method using strain gauges were in agreement, and it was concluded that the proposed method could be used for actual plant piping systems.
Corneal Vibrations during Intraocular Pressure Measurement with an Air-Puff Method
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Robert Koprowski
2018-01-01
Full Text Available Introduction. The paper presents a commentary on the method of analysis of corneal vibrations occurring during eye pressure measurements with air-puff tonometers, for example, Corvis. The presented definition and measurement method allow for the analysis of image sequences of eye responses—cornea deformation. In particular, the outer corneal contour and sclera fragments are analysed, and 3D reconstruction is performed. Methods. On this basis, well-known parameters such as eyeball reaction or corneal response are determined. The next steps of analysis allow for automatic and reproducible separation of four different corneal vibrations. These vibrations are associated with (1 the location of the maximum of cornea deformation; (2 the cutoff area measured in relation to the cornea in a steady state; (3 the maximum of peaks occurring between applanations; and (4 the other characteristic points of the corneal contour. Results. The results obtained enable (1 automatic determination of the amplitude of vibrations; (2 determination of the frequency of vibrations; and (3 determination of the correlation between the selected types of vibrations. Conclusions. These are diagnostic features that can be directly applied clinically for new and archived data.
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Polat Sendur
2017-01-01
Full Text Available Current practice of analytical and test methods related to the analysis, testing and improvement of vehicle vibrations is overviewed. The methods are illustrated on the determination and improvement of powertrain induced steering wheel vibration of a heavy commercial truck. More specifically, the transmissibility of powertrain idle vibration to cabin is investigated with respect to powertrain rigid body modes and modal alignment of the steering column/wheel system is considered. It is found out that roll mode of the powertrain is not separated from idle excitation for effective vibration isolation as well as steering wheel column mode is close to the 3rd engine excitation frequency order, which results in high vibration levels. Powertrain roll mode is optimized by tuning the powertrain mount stiffness to improve the performance. Steering column mode is also separated from the 3rd engine excitation frequency by the application of a mass absorber. It is concluded that the use of analytical and test methods to address the complex relation between design parameters and powertrain idle response is effective to optimize the system performance and evaluate the trade-offs in the vehicle design such as vibration performance and weight. Reference Number: www.asrongo.org/doi:4.2017.2.1.10
Comparison of sEMG processing methods during whole-body vibration exercise.
Lienhard, Karin; Cabasson, Aline; Meste, Olivier; Colson, Serge S
2015-12-01
The objective was to investigate the influence of surface electromyography (sEMG) processing methods on the quantification of muscle activity during whole-body vibration (WBV) exercises. sEMG activity was recorded while the participants performed squats on the platform with and without WBV. The spikes observed in the sEMG spectrum at the vibration frequency and its harmonics were deleted using state-of-the-art methods, i.e. (1) a band-stop filter, (2) a band-pass filter, and (3) spectral linear interpolation. The same filtering methods were applied on the sEMG during the no-vibration trial. The linear interpolation method showed the highest intraclass correlation coefficients (no vibration: 0.999, WBV: 0.757-0.979) with the comparison measure (unfiltered sEMG during the no-vibration trial), followed by the band-stop filter (no vibration: 0.929-0.975, WBV: 0.661-0.938). While both methods introduced a systematic bias (P interpolation method and the band-stop filter was comparable. The band-pass filter was in poor agreement with the other methods (ICC: 0.207-0.697), unless the sEMG(RMS) was corrected for the bias (ICC ⩾ 0.931, %LOA ⩽ 32.3). In conclusion, spectral linear interpolation or a band-stop filter centered at the vibration frequency and its multiple harmonics should be applied to delete the artifacts in the sEMG signals during WBV. With the use of a band-stop filter it is recommended to correct the sEMG(RMS) for the bias as this procedure improved its performance. Copyright © 2015 Elsevier Ltd. All rights reserved.
Fang, Yuanyuan; Zuo, Yanyan; Xia, Zhaowang
2018-03-01
The noise level is getting higher with the development of high-power marine power plant. Mechanical noise is one of the most obvious noise sources which not only affect equipment reliability, riding comfort and working environment, but also enlarge underwater noise. The periodic truss type device which is commonly applied in fields of aerospace and architectural is introduced to floating raft construction in ship. Four different raft frame structure are designed in the paper. The vibration transmissibility is taken as an evaluation index to measure vibration isolation effect. A design scheme with the best vibration isolation effect is found by numerical method. Plate type and the optimized periodic truss type raft frame structure are processed to experimental verify vibration isolation effect of the structure of the periodic raft. The experimental results demonstrate that the same quality of the periodic truss floating raft has better isolation effect than that of the plate type floating raft.
Energy Technology Data Exchange (ETDEWEB)
Wang, Dongqiang; Wu, Chengjun [Xi' an Jiaotong University, Xi' an (China)
2016-03-15
Particle damping technology is widely used in mechanical and structural systems or civil engineering to reduce vibration and suppress noise as a result of its high efficiency, simplicity and easy implementation, low cost, and energy-saving characteristic without the need for any auxiliary power equipment. Research on particle damping theory has focused on the vibration response of the particle damping structure, but the acoustic radiation of the particle damping structure is rarely investigated. Therefore, a feasible modeling method to predict the vibration response and acoustic radiation of the particle damping structure is desirable to satisfy the actual requirements in industrial practice. In this paper, a novel simulation method based on multiphase flow theory of gas particle by COMSOL multiphysics is developed to study the vibration and acoustic radiation characteristics of a cantilever rectangular plate with Particle dampers (PDs). The frequency response functions and scattered far-field sound pressure level of the plate without and with PDs under forced vibration are predicted, and the predictions agree well with the experimental results. Results demonstrate that the added PDs have a significant effect on vibration damping and noise reduction for the primary structure. The presented work in this paper shows that the theoretical work is valid, which can provide important theoretical guidance for low-noise optimization design of particle damping structure. This model also has an important reference value for the noise control of this kind of structure.
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Lees Jonathan G
2008-01-01
Full Text Available Abstract Background A number of sequence-based methods exist for protein secondary structure prediction. Protein secondary structures can also be determined experimentally from circular dichroism, and infrared spectroscopic data using empirical analysis methods. It has been proposed that comparable accuracy can be obtained from sequence-based predictions as from these biophysical measurements. Here we have examined the secondary structure determination accuracies of sequence prediction methods with the empirically determined values from the spectroscopic data on datasets of proteins for which both crystal structures and spectroscopic data are available. Results In this study we show that the sequence prediction methods have accuracies nearly comparable to those of spectroscopic methods. However, we also demonstrate that combining the spectroscopic and sequences techniques produces significant overall improvements in secondary structure determinations. In addition, combining the extra information content available from synchrotron radiation circular dichroism data with sequence methods also shows improvements. Conclusion Combining sequence prediction with experimentally determined spectroscopic methods for protein secondary structure content significantly enhances the accuracy of the overall results obtained.
International Nuclear Information System (INIS)
Saedtler, E.
1981-01-01
The method for controlling the vibrating behaviour of primary circuit components or for a general systems control is a combination of methods of the statistic systems theory, optimum filter theory, statistic decision theory and of the pattern recognition method. It is appropriate for automatic control of complex systems and stochastic events. (DG) [de
Hydrate formation during wet granulation studied by spectroscopic methods and multivariate analysis
DEFF Research Database (Denmark)
Jørgensen, Anna; Rantanen, Jukka; Karjalainen, Milja
2002-01-01
PURPOSE: The aim was to follow hydrate formation of two structurally related drugs, theophylline and caffeine, during wet granulation using fast and nondestructive spectroscopic methods. METHODS: Anhydrous theophylline and caffeine were granulated with purified water. Charge-coupled device (CCD......) Raman spectroscopy was compared with near-infrared spectroscopy (NIR) in following hydrate formation of drugs during wet granulation (off-line). To perform an at-line process analysis, the effect of water addition was monitored by NIR spectroscopy and principal components analysis (PCA). The changes...
Are LOD and LOQ Reliable Parameters for Sensitivity Evaluation of Spectroscopic Methods?
Ershadi, Saba; Shayanfar, Ali
2018-03-22
The limit of detection (LOD) and the limit of quantification (LOQ) are common parameters to assess the sensitivity of analytical methods. In this study, the LOD and LOQ of previously reported terbium sensitized analysis methods were calculated by different methods, and the results were compared with sensitivity parameters [lower limit of quantification (LLOQ)] of U.S. Food and Drug Administration guidelines. The details of the calibration curve and standard deviation of blank samples of three different terbium-sensitized luminescence methods for the quantification of mycophenolic acid, enrofloxacin, and silibinin were used for the calculation of LOD and LOQ. A comparison of LOD and LOQ values calculated by various methods and LLOQ shows a considerable difference. The significant difference of the calculated LOD and LOQ with various methods and LLOQ should be considered in the sensitivity evaluation of spectroscopic methods.
An extension of command shaping methods for controlling residual vibration using frequency sampling
Singer, Neil C.; Seering, Warren P.
1992-01-01
The authors present an extension to the impulse shaping technique for commanding machines to move with reduced residual vibration. The extension, called frequency sampling, is a method for generating constraints that are used to obtain shaping sequences which minimize residual vibration in systems such as robots whose resonant frequencies change during motion. The authors present a review of impulse shaping methods, a development of the proposed extension, and a comparison of results of tests conducted on a simple model of the space shuttle robot arm. Frequency shaping provides a method for minimizing the impulse sequence duration required to give the desired insensitivity.
Zhu, Qiao; Yue, Jun-Zhou; Liu, Wei-Qun; Wang, Xu-Dong; Chen, Jun; Hu, Guang-Di
2017-04-01
This work is focused on the active vibration control of piezoelectric cantilever beam, where an adaptive feedforward controller (AFC) is utilized to reject the vibration with unknown multiple frequencies. First, the experiment setup and its mathematical model are introduced. Due to that the channel between the disturbance and the vibration output is unknown in practice, a concept of equivalent input disturbance (EID) is employed to put an equivalent disturbance into the input channel. In this situation, the vibration control can be achieved by setting the control input be the identified EID. Then, for the EID with known multiple frequencies, the AFC is introduced to perfectly reject the vibration but is sensitive to the frequencies. In order to accurately identify the unknown frequencies of EID in presence of the random disturbances and un-modeled nonlinear dynamics, the time-frequency-analysis (TFA) method is employed to precisely identify the unknown frequencies. Consequently, a TFA-based AFC algorithm is proposed to the active vibration control with unknown frequencies. Finally, four cases are given to illustrate the efficiency of the proposed TFA-based AFC algorithm by experiment.
A Study of Polishing Feature of Ultrasonic-Assisted Vibration Method in Bamboo Charcoal
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Hsin-Min Lee
2017-01-01
Full Text Available Focusing on the feature of porosity in bamboo charcoal, this study applies the ultrasonic-assisted vibration method to perform surface polishing of the silicon wafer workpiece. The self-developed bamboo charcoal polishing spindle and ultrasonic- assisted vibration mechanism are attached to a single lapping machine. In the machining process, ultrasonic vibration enables the diamond slurry to smoothly pass through the microscopic holes of bamboo charcoal; the end of the bamboo charcoalis able to continue machining on the surface of the workpiece through the grasping force which exists in the microscopic holes. Under the polishing and machining parameters of ultrasonic-assisted vibration, with a diamond slurry concentration of 0.3%, the experimental results show a polishing time of 20 min, a loading of 25 N on the workpiece surface, a spindle speed of 1200 rpm, a vibration frequency of 30 kHz and the original surface roughness value of Ra 0.252 μm equals that of a mirror-like surface at Ra 0.017 μm. These research results prove that by using bamboo charcoal and ultrasonic-assisted vibration for polishing, a very good improvement can be achieved on the workpiece surface.
Mateescu, Cristina; Popescu, Anca Mihaela; Radu, Gabriel Lucian; Onisei, Tatiana; Raducanu, Adina Elena
2017-06-01
Purpose: This study was carried out in order to find a reliable method for the fast detection of adulterated herbal food supplements with sexual enhancement claims. As some herbal products are advertised as "all natural", their "efficiency" is often increased by addition of active pharmaceutical ingredients such as PDE-5 inhibitors, which can be a real health threat for the consumer. Methodes: Adulterants, potentially present in 50 herbal food supplements with sexual improvement claims, were detected using 2 spectroscopic methods - Raman and Fourier Transform Infrared - known for reliability, reproductibility, and an easy sample preparation. GC-MS technique was used to confirm the potential adulterants spectra. Results: About 22% (11 out of 50 samples) of herbal food supplements with sexual enhancement claims analyzed by spectroscopic and spectrometric methods proved to be "enriched" with active pharmaceutical compounds such as: sildenafil and two of its analogues, tadalafil and phenolphthalein. The occurence of phenolphthalein could be the reason for the non-relevant results obtained by FTIR method in some samples. 91% of the adulterated herbal food supplements were originating from China. Conclusion: The results of this screening highlighted the necessity for an accurate analysis of all alleged herbal aphrodisiacs on the Romanian market. This is a first such a screening analysis carried out on herbal food supplements with sexual enhancement claims.
A REVIEW OF VIBRATION MACHINE DIAGNOSTICS BY USING ARTIFICIAL INTELLIGENCE METHODS
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Grover Zurita
2016-09-01
Full Text Available In the industry, gears and rolling bearings failures are one of the foremost causes of breakdown in rotating machines, reducing availability time of the production and resulting in costly systems downtime. Therefore, there are growing demands for vibration condition based monitoring of gears and bearings, and any method in order to improve the effectiveness, reliability, and accuracy of the bearing faults diagnosis ought to be evaluated. In order to perform machine diagnosis efficiently, researchers have extensively investigated different advanced digital signal processing techniques and artificial intelligence methods to accurately extract fault characteristics from vibration signals. The main goal of this article is to present the state-of-the-art development in vibration analysis for machine diagnosis based on artificial intelligence methods.
Argon plasma jet continuum emission investigation by using different spectroscopic methods
International Nuclear Information System (INIS)
Dgheim, J
2007-01-01
Radiation and temperature fields of the continuum field are determined by using different spectroscopic methods based on the spectral emission of an argon plasma jet. An interferential filter of bandwidth 2.714 nm centred at a wavelength of 633 nm is used to observe only the continuum emission and to eliminate the self-absorption phenomenon. An optical multichannel analyser (OMA) of an MOS detector is used to measure argon plasma jet volumetric emissivity under atmospheric pressure and high temperatures. An emission spectroscopic method is used to measure the Stark broadening of the hydrogen line H β and to determine the electron density. The local thermodynamic equilibrium is established and its limit is stated. The local electron temperature is determined by two methods (the continuum emission relation and the LTE relations), and the total Biberman factor is measured. The results given by the OMA are compared with those given by the imagery method. At a given wavelength, the Biberman factor, which depends on the electron temperature and the electron density, may serve as an indicator to show where the LTE prevails along the argon plasma jet core length
General principles of control method of passenger car bodies bending vibration parameters
Skachkov, A. N.; Samoshkin, S. L.; Korshunov, S. D.; Kobishchanov, V. V.; Antipin, D. Ya
2018-03-01
Weight reduction of passenger cars is a promising direction of reducing the cost of their production and increasing transportation profitability. One way to reduce the weight of passenger cars is the lightweight metal body design by means of using of high-strength aluminum alloys, low-alloy and stainless steels. However, it has been found that the limit of the lightweight metal body design is not determined by the total mode of deformation, but its flexural rigidity, as the latter influences natural frequencies of body bending vibrations. With the introduction of mandatory certification for compliance with the Customs Union technical regulations, the following index was confirmed: “first natural frequency of body bending vibrations in the vertical plane”. This is due to the fact that vibration, noise and car motion depend on this index. To define the required indexes, the principles of the control method of bending vibration parameters of passenger car bodies are proposed in this paper. This method covers all stages of car design – development of design documentation, manufacturing and testing experimental and pilot models, launching the production. The authors also developed evaluation criteria and the procedure of using the results for introduction of control method of bending vibration parameters of passenger car bodies.
Directory of Open Access Journals (Sweden)
WANG Minhao
2017-08-01
Full Text Available Plate structures with openings are common in many engineering structures. The study of the vibration characteristics of such structures is directly related to the vibration reduction, noise reduction and stability analysis of an overall structure. This paper conducts research into the free vibration characteristics of a thin elastic plate with a rectangular opening parallel to the plate in an arbitrary position. We use the improved Fourier series to represent the displacement tolerance function of the rectangular plate with an opening. We can divide the plate into an eight zone plate to simplify the calculation. We then use linear springs, which are uniformly distributed along the boundary, to simulate the classical boundary conditions and the boundary conditions of the boundaries between the regions. According to the energy functional and variational method, we can obtain the overall energy functional. We can also obtain the generalized eigenvalue matrix equation by studying the extremum of the unknown improved Fourier series expansion coefficients. We can then obtain the natural frequencies and corresponding vibration modes of the rectangular plate with an opening by solving the equation. We then compare the calculated results with the finite element method to verify the accuracy and effectiveness of the method proposed in this paper. Finally, we research the influence of the boundary condition, opening size and opening position on the vibration characteristics of a plate with an opening. This provides a theoretical reference for practical engineering application.
Loendersloot, Richard; Ooijevaar, T.H.; Warnet, Laurent; Akkerman, Remko; de Boer, Andries; Meguid, S.A.; Gomes, J.F.S.
2009-01-01
The feasibility of a vibration based damage identification method is investigated. The Modal Strain Energy method is applied to a T–beam structure. The dynamic response of an intact structure and a damaged, delaminated structure is analysed employing a commercially available Finite Element package.
A rapid method of radium-226 analysis in water samples using an alpha spectroscopic technique
International Nuclear Information System (INIS)
Lim, T.P.
1981-01-01
A fast, reliable and accurate method for radium-226 determination in environmental water samples has been devised, using an alpha spectroscopic technique. The correlation between barium-133 and radium-226 in the barium-radium sulphate precipitation mechanism was studied and in the limited experimental recovery range, the coefficient of correlation was r = 0.986. A self-absorption study for various barium carrier concentrations was also undertaken to obtain the least broadening of alpha energy line widths. An optimum value of 0.3 mg barium carrier was obtained for chemical recovery in the range of 85 percent. (auth)
Interaction of methotrexate with trypsin analyzed by spectroscopic and molecular modeling methods
Wang, Yanqing; Zhang, Hongmei; Cao, Jian; Zhou, Qiuhua
2013-11-01
Trypsin is one of important digestive enzymes that have intimate correlation with human health and illness. In this work, the interaction of trypsin with methotrexate was investigated by spectroscopic and molecular modeling methods. The results revealed that methotrexate could interact with trypsin with about one binding site. Methotrexate molecule could enter into the primary substrate-binding pocket, resulting in inhibition of trypsin activity. Furthermore, the thermodynamic analysis implied that electrostatic force, hydrogen bonding, van der Waals and hydrophobic interactions were the main interactions for stabilizing the trypsin-methotrexate system, which agreed well with the results from the molecular modeling study.
Standardization of Laser Methods and Techniques for Vibration Measurements and Calibrations
International Nuclear Information System (INIS)
Martens, Hans-Juergen von
2010-01-01
The realization and dissemination of the SI units of motion quantities (vibration and shock) have been based on laser interferometer methods specified in international documentary standards. New and refined laser methods and techniques developed by national metrology institutes and by leading manufacturers in the past two decades have been swiftly specified as standard methods for inclusion into in the series ISO 16063 of international documentary standards. A survey of ISO Standards for the calibration of vibration and shock transducers demonstrates the extended ranges and improved accuracy (measurement uncertainty) of laser methods and techniques for vibration and shock measurements and calibrations. The first standard for the calibration of laser vibrometers by laser interferometry or by a reference accelerometer calibrated by laser interferometry (ISO 16063-41) is on the stage of a Draft International Standard (DIS) and may be issued by the end of 2010. The standard methods with refined techniques proved to achieve wider measurement ranges and smaller measurement uncertainties than that specified in the ISO Standards. The applicability of different standardized interferometer methods to vibrations at high frequencies was recently demonstrated up to 347 kHz (acceleration amplitudes up to 350 km/s 2 ). The relative deviations between the amplitude measurement results of the different interferometer methods that were applied simultaneously, differed by less than 1% in all cases.
Cartmell, Matthew P.
2016-09-01
The Editor wishes to make the reader aware that the paper "A new method for predicting nonlinear structural vibrations induced by ground impact loading" by Jun Liu, Yu Zhang, Bin Yun, Journal of Sound and Vibration, 331 (2012) 2129-2140, did not contain a direct citation of the fundamental and original work in this field by Dr. Mark Svinkin. The Editor regrets that this omission was not noted at the time that the above paper was accepted and published.
International Nuclear Information System (INIS)
Kurt, M.
2005-01-01
The molecular geometry and vibrational frequencies of 6-methylquinoline(6MQ) and 8-methylquinolines(8MQ) in the ground state have been calculated by using the Hartree-Fock and density functional methods (B3LYP and BLYP) with 6-31G (d) as the basis set. The optimized geometric bond lengths obtained by using B3LYP and bond angles obtained by BLYP were given corresponding experimental values of similar molecule. Comparison of the observed fundamental vibrational frequencies of these molecules and calculated results by density functional B3LYP, BLYP and Hartree-Fock methods indicates that B3LYP is superior to the scaled Hartree- Fock and BLYP approach for molecular vibrational problems
Application of Time Delay Consideration on Bridge Vibration Control Method with Active Tendons
Directory of Open Access Journals (Sweden)
Lezin Seba MINSILI
2010-12-01
Full Text Available For many years bridge structures have been designed or constructed as passive structures that rely on their mass and solidity to resist external forces, while being incapable of adapting to the dynamics of an ever-changing environment. When the rigidity assumption is not met in particular for high-rise structures like bridge towers, a proper dynamic model should be established and conclusions made on the differential vibration of the tower when it is investigated out of the bridge system. The present work outlines a vibration control method by tendons on the tower of cable supported structures considering time delay effects, based on the discrete-time Linearization of the Feedback Gain Matrix. The efficiency of this vibration control method first proposed on the design process of a local bridge in Cameroon, is more compatible to the control of civil structures and is of great interest in accordance with simulation results.
Hydroelastic model of PWR reactor internals SAFRAN 1 - Validation of a vibration calculation method
International Nuclear Information System (INIS)
Epstein, A.; Gibert, R.J.; Jeanpierre, F.; Livolant, M.
1978-01-01
The SAFRAN 1 test loop consists of an hydroelastic similitude of a 1/8 scale model of a 3 loop P.W.R. Vibrations of the main internals (thermal shield and core barrel) and pressure fluctuations in water thin sections between vessel and internals, and in inlet and outlet pipes, have been measured. The calculation method consists of: an evaluation of the main vibration and acoustic sources owing to the flow (unsteady jet impingement on the core barrel, turbulent flow in a water thin section). A calculation of the internal modal parameters taking into account the inertial effects of fluid (the computer codes AQUAMODE and TRISTANA have been used). A calculation of the acoustic response of the circuit (the computer code VIBRAPHONE has been used). The good agreement between the calculation and the experimental results allows using this method with better security for the prediction of the vibration levels of full scale P.W.R. internals
Xiao, Zhongxiu
2018-04-01
A Method of Measuring and Correcting Tilt of Anti - vibration Wind Turbines Based on Screening Algorithm is proposed in this paper. First of all, we design a device which the core is the acceleration sensor ADXL203, the inclination is measured by installing it on the tower of the wind turbine as well as the engine room. Next using the Kalman filter algorithm to filter effectively by establishing a state space model for signal and noise. Then we use matlab for simulation. Considering the impact of the tower and nacelle vibration on the collected data, the original data and the filtering data are classified and stored by the Screening algorithm, then filter the filtering data to make the output data more accurate. Finally, we eliminate installation errors by using algorithm to achieve the tilt correction. The device based on this method has high precision, low cost and anti-vibration advantages. It has a wide range of application and promotion value.
A numerical method to calculate flow-induced vibrations in a turbulent flow
International Nuclear Information System (INIS)
Sadaoka, Noriyuki; Umegaki, Kikuo
1993-01-01
An unsteady fluid force on structures in a turbulent flow can cause their vibration. The phenomenon is the most important among various flow-induced vibrations and it is an important subject in design nuclear plant components such as heat exchangers. A new approach to simulate flow-induced vibrations is introduced. A fully coupled analysis of fluid-structure interaction has been realized in a turbulent flow field by integrating the following calculational steps: (a) solving turbulent flow by a direct simulation method where the ALE (arbitrary Lagrangian Eulerian) type approximation is adopted to take account of structure displacements; (b) estimating fluid force on structures by integrating fluid pressure and shear stress; (c) calculating dynamic response of structures and determining the amount of displacement; (d) regenerate curvilinear grids for new geometry using the boundary-fitted coordinate transformation method. Forced vibration of a circular cylinder in a cross flow were successfully simulated and the synchronization phenomena between Karman-vortices and cylinder vibrations were clearly seen
Possibility of determination of the level of antioxidants in human body using spectroscopic methods
International Nuclear Information System (INIS)
Timofeeva, E; Gorbunova, E
2016-01-01
In this work, the processes of antioxidant defence against aggressive free radicals in human body were investigated theoretically; and the existing methods of diagnosis of oxidative stress and disturbance of antioxidant activity were reviewed. Also, the kinetics of free radical reactions in the oxidation of luminol and interaction antioxidants (such as chlorophyll in the multicomponent system of plant's leaves and ubiquinone) with the UV radiation were investigated experimentally by spectroscopic method. The results showed that this method is effective for recording the luminescence of antioxidants, free radicals, chemiluminescent reactions and fluorescence. In addition these results reveal new opportunities for the study of the antioxidant activity and antioxidant balance in a multicomponent system by allocating features of the individual components in spectral composition. A creation of quality control method for drugs, that are required for oxidative stress diagnosis, is a promising direction in the development of given work. (paper)
Simplified analysis method for vibration of fusion reactor components with magnetic damping
International Nuclear Information System (INIS)
Tanaka, Yoshikazu; Horie, Tomoyoshi; Niho, Tomoya
2000-01-01
This paper describes two simplified analysis methods for the magnetically damped vibration. One is the method modifying the result of finite element uncoupled analysis using the coupling intensity parameter, and the other is the method using the solution and coupled eigenvalues of the single-degree-of-freedom coupled model. To verify these methods, numerical analyses of a plate and a thin cylinder are performed. The comparison between the results of the former method and the finite element tightly coupled analysis show almost satisfactory agreement. The results of the latter method agree very well with the finite element tightly coupled results because of the coupled eigenvalues. Since the vibration with magnetic damping can be evaluated using these methods without finite element coupled analysis, these approximate methods will be practical and useful for the wide range of design analyses taking account of the magnetic damping effect
Directory of Open Access Journals (Sweden)
A. Khavanin
2014-07-01
Conclusion: Investigation of the result obtained from Basic method and VDV method manifested different amounts of vibration exposure in a way that VDV predicts higher level of risk, compared to basic method. The results shows that some presented indicators can not presented the safe zone in human vibration evaluations.
Directory of Open Access Journals (Sweden)
Fatih Şen
2017-05-01
Full Text Available In the present study, a combined experimental and computational study on molecular structure and spectroscopic characterization on the title compound has been reported. The crystal was synthesized and its molecular structure brought to light by X-ray single crystal structure determination. The spectroscopic properties of the compound were examined by FT-IR and NMR (1H and 13C techniques. FT-IR spectra of the target compound in solid state were observed in the region 4000–400 cm−1. The 1H and 13C NMR spectra were recorded in CDCl3 solution. The molecular geometries were those obtained from the X-ray structure determination optimized using the density functional theory (DFT/B3LYP method with the 6-31G(d, p and 6-31G+(d, p basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles and torsion angles, vibrational assignments and chemical shifts of the title compound have been calculated theoretically and compared with those of experimental data. Besides, molecular electrostatic potential (MEP, frontier molecular orbitals (FMOs, Mulliken population analysis, Thermodynamic properties and non-linear optical (NLO properties of the title molecule were investigated by theoretical calculations.
Hu, Zhan; Zheng, Gangtie
2016-08-01
A combined analysis method is developed in the present paper for studying the dynamic properties of a type of geometrically nonlinear vibration isolator, which is composed of push-pull configuration rings. This method combines the geometrically nonlinear theory of curved beams and the Harmonic Balance Method to overcome the difficulty in calculating the vibration and vibration transmissibility under large deformations of the ring structure. Using the proposed method, nonlinear dynamic behaviors of this isolator, such as the lock situation due to the coulomb damping and the usual jump resulting from the nonlinear stiffness, can be investigated. Numerical solutions based on the primary harmonic balance are first verified by direct integration results. Then, the whole procedure of this combined analysis method is demonstrated and validated by slowly sinusoidal sweeping experiments with different amplitudes of the base excitation. Both numerical and experimental results indicate that this type of isolator behaves as a hardening spring with increasing amplitude of the base excitation, which makes it suitable for isolating both steady-state vibrations and transient shocks.
Fluid-Induced Vibration Analysis for Reactor Internals Using Computational FSI Method
Energy Technology Data Exchange (ETDEWEB)
Moon, Jong Sung; Yi, Kun Woo; Sung, Ki Kwang; Im, In Young; Choi, Taek Sang [KEPCO E and C, Daejeon (Korea, Republic of)
2013-10-15
This paper introduces a fluid-induced vibration analysis method which calculates the response of the RVI to both deterministic and random loads at once and utilizes more realistic pressure distribution using the computational Fluid Structure Interaction (FSI) method. As addressed above, the FIV analysis for the RVI was carried out using the computational FSI method. This method calculates the response to deterministic and random turbulence loads at once. This method is also a simple and integrative method to get structural dynamic responses of reactor internals to various flow-induced loads. Because the analysis of this paper omitted the bypass flow region and Inner Barrel Assembly (IBA) due to the limitation of computer resources, it is necessary to find an effective way to consider all regions in the RV for the FIV analysis in the future. Reactor coolant flow makes Reactor Vessel Internals (RVI) vibrate and may affect the structural integrity of them. U. S. NRC Regulatory Guide 1.20 requires the Comprehensive Vibration Assessment Program (CVAP) to verify the structural integrity of the RVI for Fluid-Induced Vibration (FIV). The hydraulic forces on the RVI of OPR1000 and APR1400 were computed from the hydraulic formulas and the CVAP measurements in Palo Verde Unit 1 and Yonggwang Unit 4 for the structural vibration analyses. In this method, the hydraulic forces were divided into deterministic and random turbulence loads and were used for the excitation forces of the separate structural analyses. These forces are applied to the finite element model and the responses to them were combined into the resultant stresses.
Method of monitoring fuel-rod vibrations in a nuclear fuel reactor
International Nuclear Information System (INIS)
Kawamura, Makoto; Takai, Katsuaki.
1985-01-01
Purpose: To monitor the vibration modes of fuel rods continuously and on real time during operation of a PWR type nuclear reactor. Method: Vibrations of fuel rods during reactor operation are mainly caused by the lateral flow of coolants flowing through the gaps at the joints of reactor core buffle plates into a reactor core and fretting damages may possibly be caused to the fuel rod support portions due to the vibrations. In view of the above, self-powered detectors are disposed at a plurality of axial positions for the respective peripheral fuel assemblies in adjacent with the buffle plates and the detection signals from neutron detectors, that is, the fluctuations in neutrons are subjected to a frequency analysis during the operation period. The neutron detectors are disposed at the periphery of the reactor core, because the fuel assemblies disposed at the peripheral portion directly undergo the lateral flow from the joints of the buffle plates and vibrates most violently. Thus, the vibration situations can be monitored continuously, in a three demensional manner and on real time. (Moriyama, K.)
Improved time-dependent harmonic oscillator method for vibrationally inelastic collisions
International Nuclear Information System (INIS)
DePristo, A.E.
1985-01-01
A quantal solution to vibrationally inelastic collisions is presented based upon a linear expansion of the interaction potential around the time-dependent classical positions of all translational and vibrational degrees of freedom. The full time-dependent wave function is a product of a Gaussian translational wave packet and a multidimensional harmonic oscillator wave function, both centered around the appropriate classical position variables. The computational requirements are small since the initial vibrational coordinates are the equilibrium values in the classical trajectory (i.e., phase space sampling does not occur). Different choices of the initial width of the translational wave packet and the initial classical translational momenta are possible, and two combinations are investigated. The first involves setting the initial classical momenta equal to the quantal expectation value, and varying the width to satisfy normalization of the transition probability matrix. The second involves adjusting the initial classical momenta to ensure detailed balancing for each set of transitions, i→f and f→i, and varying the width to satisfy normalization. This choice illustrates the origin of the empirical correction of using the arithmetic average momenta as the initial classical momenta in the forced oscillator approximation. Both methods are tested for the collinear collision systems CO 2 --(He, Ne), and are found to be accurate except for near-resonant vibration--vibration exchange at low initial kinetic energies
Vibration test of spherical shell structure and replacing method into mathematical model
International Nuclear Information System (INIS)
Takayanagi, M.; Suzuki, S.; Okamura, T.; Haas, E.E.; Krutzik, N.J.
1989-01-01
To verify the beam-type and oval-type vibratory characteristics of a spherical shell structure, two test specimens were made and vibration tests were carried out. Results of these tests are compared with results of detailed analyses using 3-D FEM and 2-D axisymmetric FEM models. The analytical results of overall vibratory characteristics are in good agreement with the test results, has been found that the effect of the attached mass should be considered in evaluating local vibration. The replacing method into equivalent beam model is proposed
Study on Vibration Reduction Method for a Subway Station in Soft Ground
Directory of Open Access Journals (Sweden)
Xian-Feng Ma
2017-01-01
Full Text Available With the rapid development of metro system in urban areas, vibration and its impact on adjacent structures caused by metro operation have drawn much attention of researches and worries relating to it have risen. This paper analyzed the vibration attenuation and the environment impact by a case study of a subway station in soft ground with adjacent laboratory building. A method of setting a compound separation barrier surrounding the station is checked and different materials used in the barrier have been tried and tested through numerical analysis. Key parameters of the material and the effects of vibration reduction are studied with the purpose that similar methodology and findings can be referenced in future practices.
Nondestructive assessment of single-span timber bridges using a vibration- based method
Xiping Wang; James P. Wacker; Angus M. Morison; John W. Forsman; John R. Erickson; Robert J. Ross
2005-01-01
This paper describes an effort to develop a global dynamic testing technique for evaluating the overall stiffness of timber bridge superstructures. A forced vibration method was used to measure the natural frequency of single-span timber bridges in the laboratory and field. An analytical model based on simple beam theory was proposed to represent the relationship...
Determining shear modulus of thin wood composite materials using a cantilever beam vibration method
Cheng Guan; Houjiang Zhang; John F. Hunt; Haicheng Yan
2016-01-01
Shear modulus (G) of thin wood composite materials is one of several important indicators that characterizes mechanical properties. However, there is not an easy method to obtain this value. This study presents the use of a newly developed cantilever beam free vibration test apparatus to detect in-plane G of thin wood composite...
Nondestructive assessment of timber bridges using a vibration-based method
Xiping Wang; James P. Wacker; Robert J. Ross; Brian K. Brashaw
2005-01-01
This paper describes an effort to develop a global dynamic testing technique for evaluating the overall stiffness of timber bridge superstructures. A forced vibration method was used to measure the natural frequency of single-span timber bridges in the laboratory and field. An analytical model based on simple beam theory was proposed to represent the relationship...
Abdel-Aziz, Omar; El-Kosasy, A. M.; Magdy, N.; El Zahar, N. M.
2014-10-01
New accurate, sensitive and selective spectrophotometric and spectrofluorimetric methods were developed and subsequently validated for determination of Cromolyn sodium (CS) and Oxymetazoline HCl (OXY) in binary mixture. These methods include ‘H-point standard addition method (HPSAM) and area under the curve (AUC)' spectrophotometric method and first derivative synchronous fluorescence spectroscopic (FDSFS) method. For spectrophotometric methods, absorbances were recorded at 241.5 nm and 274.9 nm for HPSAM and the wavelength was selected in ranges 232.0-254.0 nm and 216.0-229.0 nm for AUC method, where the concentration was obtained by applying Cramer's rule. For FDSFS method, the first-derivative synchronous fluorescence signal was measured at 290.0 nm, using Δλ = 145.0 nm. The suggested methods were validated according to International Conference of Harmonization (ICH) guidelines and the results revealed that they were precise and reproducible. All the obtained results were statistically compared with those of the reported method and there was no significant difference.
Test of the combined method for extracting spectroscopic factors in N =50 nuclei
Walter, David; Cizewski, J. A.; Baugher, T.; Ratkiewicz, A.; Pain, S. D.; Nunes, F. M.; Ahn, S.; Cerizza, G.; Jones, K. L.; Manning, B.; Thornsberry, C.
2017-09-01
The single-particle properties of nuclei near shell closures and r-process waiting points can be observed using single-nucleon transfer reactions with beams of rare isotopes. However, approximations have to be made about the final bound state to extract spectroscopic information. An approach to constrain the bound state potential has been proposed by Mukhamedzhanov and Nunes. At peripheral reaction energies ( 5 MeV/u), the ANC for the nucleus can be extracted, and is combined with the same reaction at higher energies ( 40 MeV/u). These combined measurements can constrain the shape of the bound state potential, and the spectroscopic factor can be reliably extracted. To test this method, the 86Kr(d , p) reaction was performed in inverse kinematics with a 35 MeV/u beam at the National Superconducting Cyclotron Laboratory (NSCL) with the ORRUBA and SIDAR arrays of silicon strip detectors coupled to the S800 spectrometer. Successful results supported the measurement of a radioactive ion beam of 84Se at 45 MeV/u at the NSCL to be measured at the end of 2017. Results from the 86Kr(d , p) measurement will be presented as well as preparations for the upcoming 84Se(d , p) measurement. This work is supported in part by the National Science Foundation and U.S. D.O.E.
Commutator perturbation method in the study of vibrational-rotational spectra of diatomic molecules
International Nuclear Information System (INIS)
Matamala-Vasquez, A.; Karwowski, J.
2000-01-01
The commutator perturbation method, an algebraic version of the Van Vleck-Primas perturbation method, expressed in terms of ladder operators, has been applied to solving the eigenvalue problem of the Hamiltonian describing the vibrational-rotational motion of a diatomic molecule. The physical model used in this work is based on Dunham's approach. The method facilitates obtaining both energies and eigenvectors in an algebraic way
International Nuclear Information System (INIS)
Yonekawa, Yutaka; Fukunaga, Tatsuya
2008-01-01
The main rotary machine is often an intermittent driving machine in the nuclear plant. On the other hand, it was a problem for the vibration method to detect the vibration when rotating, and very to achieve the vibration tendency management for the equipment that did not rotate though it positively worked on the introduction of the equipment diagnosis technology by the vibration method of the rotation equipment in the nuclear plant. This time, because the tendency management system of the intermittent driving equipment is developed, and the tendency management was achieved, it introduces the outline and an actual case. (author)
Rofouei, M K; Fereyduni, E; Sohrabi, N; Shamsipur, M; Attar Gharamaleki, J; Sundaraganesan, N
2011-01-01
In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of N,N'-di(p-thiazole)formamidine (DpTF). DpTF has been synthesized and characterized by elemental analysis, FT-IR, FT-Raman, 1H NMR, 13C NMR spectroscopy and X-ray single crystal diffraction. The FT-IR and FT-Raman spectra of DpTF were recorded in the solid phase. The optimized geometry was calculated by HF and B3LYP methods using 6-31G(d) basis set. The FT-IR and FT-Raman spectra of DpTF was calculated at the HF/B3LYP/6-31G(d) level and were interpreted in terms of potential energy distribution (PED) analysis. The scaled theoretical wavenumber showed very good agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of DpTF was reported. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between Cp,m°, Sm°, Hm° and temperatures. Furthermore, molecular electrostatic potential maps (MESP) and total dipole moment properties of the compound have been calculated. Copyright © 2010 Elsevier B.V. All rights reserved.
Gourley, P.L.; Gourley, M.F.
1997-03-04
An apparatus and method are disclosed for microscopic and spectroscopic analysis and processing of biological cells. The apparatus comprises a laser having an analysis region within the laser cavity for containing one or more biological cells to be analyzed. The presence of a cell within the analysis region in superposition with an activated portion of a gain medium of the laser acts to encode information about the cell upon the laser beam, the cell information being recoverable by an analysis means that preferably includes an array photodetector such as a CCD camera and a spectrometer. The apparatus and method may be used to analyze biomedical cells including blood cells and the like, and may include processing means for manipulating, sorting, or eradicating cells after analysis. 20 figs.
An active vibration control method of bridge structures by the ...
African Journals Online (AJOL)
The 'Linearization of Feedback Gain Matrix' (LFGM) method proposed by the author to achieve this objective is obtained by activating some useful components of the Riccati matrix while others are strongly attenuated according to the expected output-results and requirements of control mechanism. The present algorithm is ...
Cheng Guan; Houjiang Zhang; Lujing Zhou; Xiping Wang
2015-01-01
A vibration testing method based on free vibration theory in a ââfreeâfreeâ support condition was investigated for evaluating the modulus of elasticity (MOE) of full-size wood composite panels (WCPs). Vibration experiments were conducted on three types of WCPs (medium density fibreboard, particleboard, and plywood) to determine the dynamic MOE of the panels. Static...
Karthikeyan, N.; Joseph Prince, J.; Ramalingam, S.; Periandy, S.
2015-03-01
In this research work, the vibrational IR, polarization Raman, NMR and mass spectra of terephthalic acid (TA) were recorded. The observed fundamental peaks (IR, Raman) were assigned according to their distinctiveness region. The hybrid computational calculations were carried out for calculating geometrical and vibrational parameters by DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The molecular mass spectral data related to base molecule and substitutional group of the compound was analyzed. The modification of the chemical property by the reaction mechanism of the injection of dicarboxylic group in the base molecule was investigated. The 13C and 1H NMR spectra were simulated by using the gauge independent atomic orbital (GIAO) method and the absolute chemical shifts related to TMS were compared with experimental spectra. The study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by hybrid Gaussian calculation methods. The orbital energies of different levels of HOMO and LUMO were calculated and the molecular orbital lobe overlapping showed the inter charge transformation between the base molecule and ligand group. From the frontier molecular orbitals (FMO), the possibility of electrophilic and nucleophilic hit also analyzed. The NLO activity of the title compound related to Polarizability and hyperpolarizability were also discussed. The present molecule was fragmented with respect to atomic mass and the mass variation depends on the substitutions have also been studied.
Karthikeyan, N; Prince, J Joseph; Ramalingam, S; Periandy, S
2015-03-15
In this research work, the vibrational IR, polarization Raman, NMR and mass spectra of terephthalic acid (TA) were recorded. The observed fundamental peaks (IR, Raman) were assigned according to their distinctiveness region. The hybrid computational calculations were carried out for calculating geometrical and vibrational parameters by DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The molecular mass spectral data related to base molecule and substitutional group of the compound was analyzed. The modification of the chemical property by the reaction mechanism of the injection of dicarboxylic group in the base molecule was investigated. The (13)C and (1)H NMR spectra were simulated by using the gauge independent atomic orbital (GIAO) method and the absolute chemical shifts related to TMS were compared with experimental spectra. The study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by hybrid Gaussian calculation methods. The orbital energies of different levels of HOMO and LUMO were calculated and the molecular orbital lobe overlapping showed the inter charge transformation between the base molecule and ligand group. From the frontier molecular orbitals (FMO), the possibility of electrophilic and nucleophilic hit also analyzed. The NLO activity of the title compound related to Polarizability and hyperpolarizability were also discussed. The present molecule was fragmented with respect to atomic mass and the mass variation depends on the substitutions have also been studied. Crown Copyright © 2014. Published by Elsevier B.V. All rights reserved.
Guo, Wei; Tse, Peter W.
2013-01-01
Today, remote machine condition monitoring is popular due to the continuous advancement in wireless communication. Bearing is the most frequently and easily failed component in many rotating machines. To accurately identify the type of bearing fault, large amounts of vibration data need to be collected. However, the volume of transmitted data cannot be too high because the bandwidth of wireless communication is limited. To solve this problem, the data are usually compressed before transmitting to a remote maintenance center. This paper proposes a novel signal compression method that can substantially reduce the amount of data that need to be transmitted without sacrificing the accuracy of fault identification. The proposed signal compression method is based on ensemble empirical mode decomposition (EEMD), which is an effective method for adaptively decomposing the vibration signal into different bands of signal components, termed intrinsic mode functions (IMFs). An optimization method was designed to automatically select appropriate EEMD parameters for the analyzed signal, and in particular to select the appropriate level of the added white noise in the EEMD method. An index termed the relative root-mean-square error was used to evaluate the decomposition performances under different noise levels to find the optimal level. After applying the optimal EEMD method to a vibration signal, the IMF relating to the bearing fault can be extracted from the original vibration signal. Compressing this signal component obtains a much smaller proportion of data samples to be retained for transmission and further reconstruction. The proposed compression method were also compared with the popular wavelet compression method. Experimental results demonstrate that the optimization of EEMD parameters can automatically find appropriate EEMD parameters for the analyzed signals, and the IMF-based compression method provides a higher compression ratio, while retaining the bearing defect
A review on fatigue life prediction methods for anti-vibration rubber materials
Directory of Open Access Journals (Sweden)
Xiaoli WANG
2016-08-01
Full Text Available Anti-vibration rubber, because of its superior elasticity, plasticity, waterproof and trapping characteristics, is widely used in the automotive industry, national defense, construction and other fields. The theory and technology of predicting fatigue life is of great significance to improve the durability design and manufacturing of anti-vibration rubber products. According to the characteristics of the anti-vibration rubber products in service, the technical difficulties for analyzing fatigue properties of anti-vibration rubber materials are pointed out. The research progress of the fatigue properties of rubber materials is reviewed from three angles including methods of fatigue crack initiation, fatigue crack propagation and fatigue damage accumulation. It is put forward that some nonlinear characteristics of rubber under fatigue loading, including the Mullins effect, permanent deformation and cyclic stress softening, should be considered in the further study of rubber materials. Meanwhile, it is indicated that the fatigue damage accumulation method based on continuum damage mechanics might be more appropriate to solve fatigue damage and life prediction problems for complex rubber materials and structures under fatigue loading.
Clarke, Peter; Varghese, Philip; Goldstein, David
2018-01-01
A discrete velocity method is developed for gas mixtures of diatomic molecules with both rotational and vibrational energy states. A full quantized model is described, and rotation-translation and vibration-translation energy exchanges are simulated using a Larsen-Borgnakke exchange model. Elastic and inelastic molecular interactions are modeled during every simulated collision to help produce smooth internal energy distributions. The method is verified by comparing simulations of homogeneous relaxation by our discrete velocity method to numerical solutions of the Jeans and Landau-Teller equations, and to direct simulation Monte Carlo. We compute the structure of a 1D shock using this method, and determine how the rotational energy distribution varies with spatial location in the shock and with position in velocity space.
METHOD OF COMPENSATING LOADS FOR SHALLOW SHELLS. VIBRATION AND STABILITY PROBLEMS
Tran Duc Chinh
2015-01-01
Based on the integral representation of the displacements functions through Green's functions, the author proposed a method to solve the system of differential equations of the given problem. The equations were solved approximately by reducing to algebraic equations by finite difference techniques in Samarsky scheme. Some examples are given for calculation of eigenvalues of shallow shell vibration problem, which are compared with results received by Onyashvili using Galerkin method.
METHOD OF COMPENSATING LOADS FOR SHALLOW SHELLS. VIBRATION AND STABILITY PROBLEMS
Directory of Open Access Journals (Sweden)
Tran Duc Chinh
2015-12-01
Full Text Available Based on the integral representation of the displacements functions through Green's functions, the author proposed a method to solve the system of differential equations of the given problem. The equations were solved approximately by reducing to algebraic equations by finite difference techniques in Samarsky scheme. Some examples are given for calculation of eigenvalues of shallow shell vibration problem, which are compared with results received by Onyashvili using Galerkin method.
a Method for Preview Vibration Control of Systems Having Forcing Inputs and Rapidly-Switched Dampers
ElBeheiry, E. M.
1998-07-01
In a variety of applications, especially in large scale dynamic systems, the mechanization of different vibration control elements in different locations would be decided by limitations placed on the modal vibration of the system and the inherent dynamic coupling between its modes. Also, the quality of vibration control to the economy of producing the whole system would be another trade-off leading to a mix of passive, active and semi-active vibration control elements in one system. This termactiveis limited to externally powered vibration control inputs and the termsemi-activeis limited to rapidly switched dampers. In this article, an optimal preview control method is developed for application to dynamic systems having active and semi-active vibration control elements mechanized at different locations in one system. The system is then a piecewise (bilinear) controller in which two independent sets of control inputs appear additively and multiplicatively. Calculus of variations along with the Hamiltonian approach are employed for the derivation of this method. In essence, it requires the active elements to be ideal force generators and the switched dampers to have the property of on-line variation of the damping characteristics to pre-determined limits. As the dampers switch during operation the whole system's structure differs, and then values of the active forcing inputs are adapted to match these rapid changes. Strictly speaking, each rapidly switched damper has pre-known upper and lower damping levels and it can take on any in-between value. This in-between value is to be determined by the method as long as the damper tracks a pre-known fully active control demand. In every damping state of each semi-active damper the method provides the optimal matching values of the active forcing inputs. The method is shown to have the feature of solving simple standard matrix equations to obtain closed form solutions. A comprehensive 9-DOF tractor semi-trailer model is used
DEFF Research Database (Denmark)
Sørensen, Herman
1997-01-01
Methods for calculating natural frequencies for ship hulls and for plates and panels.Evaluation of the risk for inconvenient vibrations on board......Methods for calculating natural frequencies for ship hulls and for plates and panels.Evaluation of the risk for inconvenient vibrations on board...
Energy Technology Data Exchange (ETDEWEB)
Muto, N. [Hitachi, Ltd., Tokyo (Japan); Kagomiya, K.; Kurosawa, T.; Konya, M>
1998-03-01
Horizontal vibrations of elevator cars mainly occur because a car swings as roller guides installed at corners of a car frame move on a winding guide rail at high speeds. Rider comfort in high speed elevators is worsened by these vibrations. Conventional active dampers suppressing horizontal vibrations using ac servo motors make cars heavier so driving power becomes larger, and they are not easily applied to existing elevators. An active damping control method suited to super-high-speed elevators is which can solve these problems. The method suppresses vibrations by generating only enough magnetic force needed to suppress them only when vibrations of the car franc are produced. The vibrations are detected using acceleration detectors and magnets installed on left and right sides of the car frame. A computer simulator was made to analyze phenomena of car vibrations and to verify effects of the proposed magnetic damping controller. It was found that the vibrations generated on the cabin floor were remarkably large when left and right sides at the upper and lower parts of the car frame were swung by sine waves with the same phase. The vibrations bad two resonant modes. Results obtained with the computer simulator and a full scale running simulator showed that the acceleration on the cabin floor, even at the resonant frequencies, could be reduced by the magnetic damping control to around 0.1m/s{sup 2} which would provide a comfortable ride. 10 refs., 14 figs.
The mechanical spectra of deposited materials by a composite reed vibration method
International Nuclear Information System (INIS)
Ying, X.N.; Zhang, L.; Yuan, Y.H.
2010-01-01
Recently a composite reed vibration method has been designed to measure the mechanical spectra (complex Young's modulus) of materials from liquid to solid state. The mechanical spectra of materials can be obtained from a composite system consisting of a substrate reed and of materials deposited on it. In this report, two sets of formulas to calculate the mechanical spectra of deposited materials are further analyzed. The proof is given for the previous named 'approximate formulas' (labeled as Formula II). Then the composite reed vibration method can be safely used as an extension of the mechanical spectrum method of the thin solid film. At the same time, some comments are made on previous analytical formulas (labeled as Formula I). At last, more experiments with a small amount of deposited materials are performed. It is found that smaller quantity is more favorable to achieve the intrinsic mechanical spectra of deposited materials.
Directory of Open Access Journals (Sweden)
Aboozar Heydari
2017-09-01
Full Text Available In this paper, the effects of nonlinear forces due to the electromagnetic field of bearing and the unbalancing force on nonlinear vibration behavior of a rotor is investigated. The rotor is modeled as a rigid body that is supported by two magnetic bearings with eight-polar structures. The governing dynamics equations of the system that are coupled nonlinear second order ordinary differential equations (ODEs are derived, and for solving these equations, the homotopy perturbation method (HPM is used. By applying HPM, the possibility of presenting a harmonic semi-analytical solution, is provided. In fact, with equality the coefficient of auxiliary parameter (p, the system of coupled nonlinear second order and non-homogenous differential equations are obtained so that consists of unbalancing effects. By considering some initial condition for displacement and velocity in the horizontal and vertical directions, free vibration analysis is done and next, the forced vibration analysis under the effect of harmonic forces also is investigated. Likewise, various parameters on the vibration behavior of rotor are studied. Changes in amplitude and response phase per excitation frequency are investigated. Results show that by increasing excitation frequency, the motion amplitude is also increases and by passing the critical speed, it decreases. Also it shows that the magnetic bearing system performance is in stable maintenance of rotor. The parameters affecting on vibration behavior, has been studied and by comparison the results with the other references, which have a good precision up to 2nd order of embedding parameter, it implies the accuracy of this method in current research.
Method and device for monitoring vibration of incore neutron detector guide tube
International Nuclear Information System (INIS)
Enomoto, Mitsuhiro; Naito, Norio; Oda, Akira.
1978-01-01
Purpose: To easily detect the vibration of an incore neutron detector guide tube and to prevent the occurrence of such accidents that the guide tube comes into contact with the fuel channel box arranged around the periphery thereof to break the channel box. Method: A neutron detector guide tube is disposed within a channel box, and the neutron detector is arranged at the center of the guide tube. Now, when the guide tube vibrates at an inherent number of vibration and a predetermined amplitude, the guide tube moves in the radial direction by the predetermined amplitude part to come into contact with the channel box. Upon this occasion, the detector similarity vibrates, and the output signal is varied by the predetermined neutron flux variation part. This output signal is sent to a comparator through an analyser, and compared with the output signal produced from a device wherein the result analysed at normal time, and the output signal is sent to an alarm device and an indicator, respectively. (Aizawa, K.)
Investigation of oxygen vibrational relaxation by quasi-classical trajectory method
International Nuclear Information System (INIS)
Andrienko, Daniil; Boyd, Iain D.
2015-01-01
Highlights: • Importance of attraction for the O 2 –O energy exchange in hypersonic flows. • O 2 –O vibrational relaxation time cannot be described by the Millikan–White equation. • Weak dependence of exothermic transition rates on translational temperature. • Multiquantum jumps in molecular oxygen occur mostly via the exchange reaction. - Abstract: O 2 –O collisions are studied by the quasi-classical trajectory method. A full set of cross sections for the vibrational ladder is obtained utilizing an accurate O 3 potential energy surface. Vibrational relaxation is investigated at temperatures between 1000 and 10,000 K, that are relevant to hypersonic flows. The relaxation time is derived based on the removal rate for the first excited vibrational level. A significant deviation from the formula by Millikan and White is observed for temperatures beyond those reported in experimental work. Relaxation becomes less efficient at high temperatures, suggesting that the efficiency of the energy randomization is strongly to the attractive component of the O 3 potential energy surface. These results are explained by analyzing the microscopic parameter of collisions that reflects the number of exchanges in the shortest interatomic distance. The rates of exothermic transitions are found to be nearly independent of the translational temperature in the range of interest.
A Comparison of Vibration and Oil Debris Gear Damage Detection Methods Applied to Pitting Damage
Dempsey, Paula J.
2000-01-01
Helicopter Health Usage Monitoring Systems (HUMS) must provide reliable, real-time performance monitoring of helicopter operating parameters to prevent damage of flight critical components. Helicopter transmission diagnostics are an important part of a helicopter HUMS. In order to improve the reliability of transmission diagnostics, many researchers propose combining two technologies, vibration and oil monitoring, using data fusion and intelligent systems. Some benefits of combining multiple sensors to make decisions include improved detection capabilities and increased probability the event is detected. However, if the sensors are inaccurate, or the features extracted from the sensors are poor predictors of transmission health, integration of these sensors will decrease the accuracy of damage prediction. For this reason, one must verify the individual integrity of vibration and oil analysis methods prior to integrating the two technologies. This research focuses on comparing the capability of two vibration algorithms, FM4 and NA4, and a commercially available on-line oil debris monitor to detect pitting damage on spur gears in the NASA Glenn Research Center Spur Gear Fatigue Test Rig. Results from this research indicate that the rate of change of debris mass measured by the oil debris monitor is comparable to the vibration algorithms in detecting gear pitting damage.
Errors in the estimation method for the rejection of vibrations in adaptive optics systems
Kania, Dariusz
2017-06-01
In recent years the problem of the mechanical vibrations impact in adaptive optics (AO) systems has been renewed. These signals are damped sinusoidal signals and have deleterious effect on the system. One of software solutions to reject the vibrations is an adaptive method called AVC (Adaptive Vibration Cancellation) where the procedure has three steps: estimation of perturbation parameters, estimation of the frequency response of the plant, update the reference signal to reject/minimalize the vibration. In the first step a very important problem is the estimation method. A very accurate and fast (below 10 ms) estimation method of these three parameters has been presented in several publications in recent years. The method is based on using the spectrum interpolation and MSD time windows and it can be used to estimate multifrequency signals. In this paper the estimation method is used in the AVC method to increase the system performance. There are several parameters that affect the accuracy of obtained results, e.g. CiR - number of signal periods in a measurement window, N - number of samples in the FFT procedure, H - time window order, SNR, b - number of ADC bits, γ - damping ratio of the tested signal. Systematic errors increase when N, CiR, H decrease and when γ increases. The value for systematic error is approximately 10^-10 Hz/Hz for N = 2048 and CiR = 0.1. This paper presents equations that can used to estimate maximum systematic errors for given values of H, CiR and N before the start of the estimation process.
Removing damped sinusoidal vibrations in adaptive optics systems using a DFT-based estimation method
Kania, Dariusz
2017-06-01
The problem of a vibrations rejection in adaptive optics systems is still present in publications. These undesirable signals emerge because of shaking the system structure, the tracking process, etc., and they usually are damped sinusoidal signals. There are some mechanical solutions to reduce the signals but they are not very effective. One of software solutions are very popular adaptive methods. An AVC (Adaptive Vibration Cancellation) method has been presented and developed in recent years. The method is based on the estimation of three vibrations parameters and values of frequency, amplitude and phase are essential to produce and adjust a proper signal to reduce or eliminate vibrations signals. This paper presents a fast (below 10 ms) and accurate estimation method of frequency, amplitude and phase of a multifrequency signal that can be used in the AVC method to increase the AO system performance. The method accuracy depends on several parameters: CiR - number of signal periods in a measurement window, N - number of samples in the FFT procedure, H - time window order, SNR, THD, b - number of A/D converter bits in a real time system, γ - the damping ratio of the tested signal, φ - the phase of the tested signal. Systematic errors increase when N, CiR, H decrease and when γ increases. The value of systematic error for γ = 0.1%, CiR = 1.1 and N = 32 is approximately 10^-4 Hz/Hz. This paper focuses on systematic errors of and effect of the signal phase and values of γ on the results.
Energy Technology Data Exchange (ETDEWEB)
Shiohata, K.; Nemoto, K.; Nagawa, Y.; Sakamoto, S.; Kobayashi, T.; Ito, M.; Koharagi, H. [Hitachi, Ltd, Tokyo (Japan)
1998-11-01
In this analysis method, electromagnetic force calculated by 2-dimensional analysis is transformed into external force for 3-dimensional structural-vibration analysis. And a modeling procedure for a vibrating structure is developed. Further, a space-modal-resonance criteria which relates electromagnetic force to structural-vibration or noise is introduced. In the structural-vibration analysis, the finite element method is used; and in the noise analysis, the boundary element method is used. Finally, vibration and noise of an induction motor are calculated using this criteria. Consequently, high-accuracy modeling is achieved and noise the calculated by the simulation almost coincides with that obtained by experiments. And it is clarified that the-space-modal resonance criteria is effective in numerical simulation. 11 refs., 9 figs., 3 tabs.
Directory of Open Access Journals (Sweden)
Elham Ghandi
2016-09-01
Full Text Available The free vibration of frame structures has been usually studied in literature without considering the effect of axial loads. In this paper, the continuous system method is employed to investigate this effect on the free flexural and torsional vibration of two and three dimensional symmetric frames. In the continuous system method, in approximate analysis of buildings, commonly, the structure is replaced by an equivalent beam which matches the dominant characteristics of the structure. Accordingly, the natural frequencies of the symmetric frame structures are obtained through solving the governing differential equation of the equivalent beam whose stiffness and mass are supposed to be uniformly distributed along the length. The corresponding axial load applied to the replaced beam is calculated based on the total weight and the number of stories of the building. A numerical example is presented to show the simplicity and efficiency of the proposed solution.
Homotopy perturbation method for free vibration analysis of beams on elastic foundation
International Nuclear Information System (INIS)
Ozturk, Baki; Coskun, Safa Bozkurt; Koc, Mehmet Zahid; Atay, Mehmet Tarik
2010-01-01
In this study, the homotopy perturbation method (HPM) is applied for free vibration analysis of beam on elastic foundation. This numerical method is applied on a previously available case study. Analytical solutions and frequency factors are evaluated for different ratios of axial load N acting on the beam to Euler buckling load, N r . The application of HPM for the particular problem in this study gives results which are in excellent agreement with both analytical solutions and the variational iteration method (VIM) solutions for the case considered in this study and the differential transform method (DTM) results available in the literature.
Research on a new type of precision cropping method with variable frequency vibration
Institute of Scientific and Technical Information of China (English)
无
2007-01-01
Aiming at the cropping operations widely applied in practical industry production, a new method of bar cropping is presented. The rotational speeds of actuating motor of eccentric blocks are controlled by a frequency-changer, and the shearing die provides the bar with the controllable force, frequency and amplitude of vibration. By utilizing the stress concentration at the bottom of V shape groove on the bar, the low stress bar cropping is realized. The bar cropping experiments of duralumin alloy and steel ...
Active vibration control using state space LQG and internal model control methods
DEFF Research Database (Denmark)
Mørkholt, Jakob; Elliott, S.J.
1998-01-01
Two ways of designing discrete time robust H2-controllers for feedback broadband active vibration control are compared through computer simulations. The methods are based on different models of disturbance and plant transfer functions, but yield controllers with identical properties. Two simple...... ways of introducing robustness into the H2-design are compared, and finally an efficient way of designing a practical IIR-controller is proposed....
Directory of Open Access Journals (Sweden)
H. А. Vershina
2012-01-01
Full Text Available The paper presents investigations of processes pertaining to surface charge accumulation and running of fluoropolymer-4 products using vibrating capacitor method. Modification of a measurement technique allowing to register distribution of dielectric surface potential without disturbance of the surface charged state has been described in the paper. The paper contains graphics of spatial distribution of surface potential of fluoropolymer-4 products after various treatments. The paper reveals that thermal treatment (tempering reduces static characteristics of fluoropolymer-4.
Energy Technology Data Exchange (ETDEWEB)
Wang Qin, E-mail: wqing07@lzu.c [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Zhang Yaheng, E-mail: zhangyah04@lzu.c [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Sun Huijun, E-mail: sun.hui.jun-04@163.co [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Chen Hongli, E-mail: hlchen@lzu.edu.c [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Chen Xingguo, E-mail: chenxg@lzu.edu.c [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China)
2011-02-15
Study of the interaction between butyl p-hydroxybenzoate (butoben) and human serum albumin (HSA) has been performed by molecular modeling and multi-spectroscopic method. The interaction mechanism was predicted through molecular modeling first, then the binding parameters were confirmed using a series of spectroscopic methods, including fluorescence spectroscopy, UV-visible absorbance spectroscopy, circular dichroism (CD) spectroscopy and Fourier transform infrared (FT-IR) spectroscopy. The thermodynamic parameters of the reaction, standard enthalpy {Delta}H{sup 0} and entropy {Delta}S{sup 0}, have been calculated to be -29.52 kJ mol{sup -1} and -24.23 J mol{sup -1} K{sup -1}, respectively, according to the Van't Hoff equation, which suggests the van der Waals force and hydrogen bonds are the predominant intermolecular forces in stabilizing the butoben-HSA complex. Results obtained by spectroscopic methods are consistent with that of the molecular modeling study. In addition, alteration of secondary structure of HSA in the presence of butoben was evaluated using the data obtained from UV-visible absorbance, CD and FT-IR spectroscopies. - Research highlights: The interaction between butyl p-hydroxybenzoate with HSA has been investigated for the first time. Molecular modeling study can provide theoretical direction for experimental design. Multi-spectroscopic method can provide the binding parameters and thermodynamic parameters. These results are important for food safety and human health when using parabens as a preservative.
Directory of Open Access Journals (Sweden)
A.M. Yu
2012-01-01
Full Text Available Free vibration equations for non-cylindrical (conical, barrel, and hyperboloidal types helical springs with noncircular cross-sections, which consist of 14 first-order ordinary differential equations with variable coefficients, are theoretically derived using spatially curved beam theory. In the formulation, the warping effect upon natural frequencies and vibrating mode shapes is first studied in addition to including the rotary inertia, the shear and axial deformation influences. The natural frequencies of the springs are determined by the use of improved Riccati transfer matrix method. The element transfer matrix used in the solution is calculated using the Scaling and Squaring method and Pad'e approximations. Three examples are presented for three types of springs with different cross-sectional shapes under clamped-clamped boundary condition. The accuracy of the proposed method has been compared with the FEM results using three-dimensional solid elements (Solid 45 in ANSYS code. Numerical results reveal that the warping effect is more pronounced in the case of non-cylindrical helical springs than that of cylindrical helical springs, which should be taken into consideration in the free vibration analysis of such springs.
A-VCI: A flexible method to efficiently compute vibrational spectra
Odunlami, Marc; Le Bris, Vincent; Bégué, Didier; Baraille, Isabelle; Coulaud, Olivier
2017-06-01
The adaptive vibrational configuration interaction algorithm has been introduced as a new method to efficiently reduce the dimension of the set of basis functions used in a vibrational configuration interaction process. It is based on the construction of nested bases for the discretization of the Hamiltonian operator according to a theoretical criterion that ensures the convergence of the method. In the present work, the Hamiltonian is written as a sum of products of operators. The purpose of this paper is to study the properties and outline the performance details of the main steps of the algorithm. New parameters have been incorporated to increase flexibility, and their influence has been thoroughly investigated. The robustness and reliability of the method are demonstrated for the computation of the vibrational spectrum up to 3000 cm-1 of a widely studied 6-atom molecule (acetonitrile). Our results are compared to the most accurate up to date computation; we also give a new reference calculation for future work on this system. The algorithm has also been applied to a more challenging 7-atom molecule (ethylene oxide). The computed spectrum up to 3200 cm-1 is the most accurate computation that exists today on such systems.
Mechanical vibration compensation method for 3D+t multi-particle tracking in microscopic volumes.
Pimentel, A; Corkidi, G
2009-01-01
The acquisition and analysis of data in microscopic systems with spatiotemporal evolution is a very relevant topic. In this work, we describe a method to optimize an experimental setup for acquiring and processing spatiotemporal (3D+t) data in microscopic systems. The method is applied to a three-dimensional multi-tracking and analysis system of free-swimming sperm trajectories previously developed. The experimental set uses a piezoelectric device making oscillate a large focal-distance objective mounted on an inverted microscope (over its optical axis) to acquire stacks of images at a high frame rate over a depth on the order of 250 microns. A problem arise when the piezoelectric device oscillates, in such a way that a vibration is transmitted to the whole microscope, inducing undesirable 3D vibrations to the whole set. For this reason, as a first step, the biological preparation was isolated from the body of the microscope to avoid modifying the free swimming pattern of the microorganism due to the transmission of these vibrations. Nevertheless, as the image capturing device is mechanically attached to the "vibrating" microscope, the resulting acquired data are contaminated with an undesirable 3D movement that biases the original trajectory of these high speed moving cells. The proposed optimization method determines the functional form of these 3D oscillations to neutralize them from the original acquired data set. Given the spatial scale of the system, the added correction increases significantly the data accuracy. The optimized system may be very useful in a wide variety of 3D+t applications using moving optical devices.
Priya, M. Siva; Benitta, T. Asenath; James, C.
2011-03-01
Colorless crystals of 5-(2,5-dimethylphenoxy)-2,2-dimethyl pentanoic acid were grown by slow evaporation method and the FT-IR and FT-Raman spectra of the sample were recorded in the region 4000-450 cm -1 and 4000-50 cm -1 respectively. Molecular structure is optimized with the help of B3LYP/6-31G (d) density functional theory method. Stability of the molecule arising from hyperconjugation and charge delocalization is confirmed by the natural bond orbital analysis (NBO). The results show that electron density (ED) in the σ ∗ antibonding orbitals and E (2) energies confirms the occurrence of intra-molecular charge transfer (ICT) within the molecule. The assignments of the vibrational spectra have been carried out with the help of Normal coordinate analysis following the scaled quantum mechanical force field (SQMFF) methodology. Mulliken population analysis on atomic charges is also calculated. The calculated HOMO and LUMO energy gap shows that charge transfer occurs within the molecule.
Fiducialization of the small-aperture quadrupoles based on the vibrating wire method
Energy Technology Data Exchange (ETDEWEB)
Wang, Baichuan, E-mail: wangbaichuan@nint.ac.cn [State Key Laboratory of Intense Pulsed Radiation Simulation and Effect (Northwest Institute of Nuclear Technology), Xi' an 710024 (China); Tsinghua University, Beijing 100084 (China); Zheng, Shuxin, E-mail: zhengsx@tsinghua.edu.cn [Tsinghua University, Beijing 100084 (China); Wu, Lin; Du, Changtong; Xing, Qingzi [Tsinghua University, Beijing 100084 (China); Wang, Zhongming; Qiu, Mengtong [State Key Laboratory of Intense Pulsed Radiation Simulation and Effect (Northwest Institute of Nuclear Technology), Xi' an 710024 (China); Wang, Xuewu [Tsinghua University, Beijing 100084 (China)
2016-03-11
A fiducialization method based on vibrating wire is described dedicated to the problem of locating the magnetic center relative to external fiducials for the small-aperture quadrupoles. The advantage of this method is that the measurement of the wire position, which may be the main error source, is no longer needed. The position of the magnetic center can be directly obtained by measuring the position shift of the magnet fiducials. This method has been validated on small Permanent Magnet Quadrupoles (PMQs). Experiments have confirmed its feasibility of measuring PMQs with good repeatability of about 10 μm, and shown its high sensitivity as well as convenience.
International Nuclear Information System (INIS)
Gunyasu, Kenzo; Hiramoto, Tsuneyuki; Tanimoto, Mitsumori; Osano, Minetada
2002-01-01
We describe a new method for solving large-scale system of linear equations resulting from discretization of ordinary differential equation and partial differential equation directly. This new method effectively reduces the memory capacity requirements and computing time problems for analyses using finite difference method and finite element method. In this paper we have tried to solve one-million linear equations directly for the case that initial displacement and boundary displacement are known about the finite difference scheme of second order inhomogeneous differential equation for vibration of a 10 story structure. Excellent results were got. (author)
Wang, H. P.; Guan, Y. C.; Zheng, H. Y.
2017-12-01
Rough surface features induced by laser irradiation have been a challenging for the fabrication of micro/nano scale features. In this work, we propose hybrid ultrasonic vibration polishing method to improve surface quality of microcraters produced by femtosecond laser irradiation on cemented carbide. The laser caused rough surfaces are significantly smoothened after ultrasonic vibration polishing due to the strong collision effect of diamond particles on the surfaces. 3D morphology, SEM and AFM analysis has been conducted to characterize surface morphology and topography. Results indicate that the minimal surface roughness of Ra 7.60 nm has been achieved on the polished surfaces. The fabrication of microcraters with smooth surfaces is applicable to molding process for mass production of micro-optical components.
The GDQ Method of Thermal Vibration Laminated Shell with Actuating Magnetostrictive Layers
Directory of Open Access Journals (Sweden)
C.C. Hong
2017-06-01
Full Text Available The research of laminated magnetostrictive shell under thermal vibration was computed by using the generalized differential quadrature (GDQ method. In the thermoelastic stress-strain equations that contain the terms linear temperature rise and the magnetostrictive material with velocity feedback control. The dynamic equilibrium differential equations with displacements were normalized and discretized into the dynamic discretized equations by the GDQ method. Two edges of laminated shell with clamped boundary conditions were considered. The values of interlaminar thermal stresses and center displacement of shell with and without velocity feedback control were calculated, respectively. The purpose of this research is to compute the time responses of displacement and stresses in the laminated magnetostrictive shell subjected to thermal vibration with suitable controlled gain values. The numerical GDQ results of displacement and stresses are also obtained and investigated. With velocity feedback and suitable control gain values are found to reduce the amplitude of displacement and stresses into a smaller value. The higher values of temperature get the higher amplitude of displacement and stresses. The GDQ results of actuating magnetostrictive shells can be applied in the field of morphing aircraft (adaptive structures and smart materials to reduce and suppress the vibration when under aero-thermal flutter.
Free vibration analysis of multi-span pipe conveying fluid with dynamic stiffness method
International Nuclear Information System (INIS)
Li Baohui; Gao Hangshan; Zhai Hongbo; Liu Yongshou; Yue Zhufeng
2011-01-01
Research highlights: → The dynamic stiffness method was proposed to analysis the free vibration of multi-span pipe conveying fluid. → The main advantage of the proposed method is that it can hold a high precision even though the element size is large. → The flowing fluid can weaken the pipe stiffness, when the fluid velocity increases, the natural frequencies of pipe are decreasing. - Abstract: By taking a pipe as Timoshenko beam, in this paper the original 4-equation model of pipe conveying fluid was modified by taking the dynamic effects of fluid into account. The shape function that always used in the finite element method was replaced by the exact wave solution of the modified four equations. And then the dynamic stiffness was deduced for the free vibration of pipe conveying fluid. The proposed method was validated by comparing the results of critical velocity with analytical solution for a simply supported pipe at both ends. In the example, the proposed method was applied to calculate the first three natural frequencies of a three span pipe with twelve meters long in three different cases. The results of natural frequency for the pipe conveying stationary fluid fitted well with that calculated by finite element software Abaqus. It was shown that the dynamic stiffness method can still hold high precision even though the element's size was quite large. And this is the predominant advantage of the proposed method comparing with conventional finite element method.
An Accurate Integral Method for Vibration Signal Based on Feature Information Extraction
Directory of Open Access Journals (Sweden)
Yong Zhu
2015-01-01
Full Text Available After summarizing the advantages and disadvantages of current integral methods, a novel vibration signal integral method based on feature information extraction was proposed. This method took full advantage of the self-adaptive filter characteristic and waveform correction feature of ensemble empirical mode decomposition in dealing with nonlinear and nonstationary signals. This research merged the superiorities of kurtosis, mean square error, energy, and singular value decomposition on signal feature extraction. The values of the four indexes aforementioned were combined into a feature vector. Then, the connotative characteristic components in vibration signal were accurately extracted by Euclidean distance search, and the desired integral signals were precisely reconstructed. With this method, the interference problem of invalid signal such as trend item and noise which plague traditional methods is commendably solved. The great cumulative error from the traditional time-domain integral is effectively overcome. Moreover, the large low-frequency error from the traditional frequency-domain integral is successfully avoided. Comparing with the traditional integral methods, this method is outstanding at removing noise and retaining useful feature information and shows higher accuracy and superiority.
DEFF Research Database (Denmark)
Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel
2011-01-01
Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...
Theory of vibration protection
Karnovsky, Igor A
2016-01-01
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...
Free vibration of functionally graded beams and frameworks using the dynamic stiffness method
Banerjee, J. R.; Ananthapuvirajah, A.
2018-05-01
The free vibration analysis of functionally graded beams (FGBs) and frameworks containing FGBs is carried out by applying the dynamic stiffness method and deriving the elements of the dynamic stiffness matrix in explicit algebraic form. The usually adopted rule that the material properties of the FGB vary continuously through the thickness according to a power law forms the fundamental basis of the governing differential equations of motion in free vibration. The differential equations are solved in closed analytical form when the free vibratory motion is harmonic. The dynamic stiffness matrix is then formulated by relating the amplitudes of forces to those of the displacements at the two ends of the beam. Next, the explicit algebraic expressions for the dynamic stiffness elements are derived with the help of symbolic computation. Finally the Wittrick-Williams algorithm is applied as solution technique to solve the free vibration problems of FGBs with uniform cross-section, stepped FGBs and frameworks consisting of FGBs. Some numerical results are validated against published results, but in the absence of published results for frameworks containing FGBs, consistency checks on the reliability of results are performed. The paper closes with discussion of results and conclusions.
Comparison of force fields and calculation methods for vibration intervals of isotopic H+3 molecules
International Nuclear Information System (INIS)
Carney, G.D.; Adler-Golden, S.M.; Lesseski, D.C.
1986-01-01
This paper reports (a) improved values for low-lying vibration intervals of H + 3 , H 2 D + , D 2 H + , and D + 3 calculated using the variational method and Simons--Parr--Finlan representations of the Carney--Porter and Dykstra--Swope ab initio H + 3 potential energy surfaces, (b) quartic normal coordinate force fields for isotopic H + 3 molecules, (c) comparisons of variational and second-order perturbation theory, and (d) convergence properties of the Lai--Hagstrom internal coordinate vibrational Hamiltonian. Standard deviations between experimental and ab initio fundamental vibration intervals of H + 3 , H 2 D + , D 2 H + , and D + 3 for these potential surfaces are 6.9 (Carney--Porter) and 1.2 cm -1 (Dykstra--Swope). The standard deviations between perturbation theory and exact variational fundamentals are 5 and 10 cm -1 for the respective surfaces. The internal coordinate Hamiltonian is found to be less efficient than the previously employed ''t'' coordinate Hamiltonian for these molecules, except in the case of H 2 D +
A synergistic method for vibration suppression of an elevator mechatronic system
Knezevic, Bojan Z.; Blanusa, Branko; Marcetic, Darko P.
2017-10-01
Modern elevators are complex mechatronic systems which have to satisfy high performance in precision, safety and ride comfort. Each elevator mechatronic system (EMS) contains a mechanical subsystem which is characterized by its resonant frequency. In order to achieve high performance of the whole system, the control part of the EMS inevitably excites resonant circuits causing the occurrence of vibration. This paper proposes a synergistic solution based on the jerk control and the upgrade of the speed controller with a band-stop filter to restore lost ride comfort and speed control caused by vibration. The band-stop filter eliminates the resonant component from the speed controller spectra and jerk control provides operating of the speed controller in a linear mode as well as increased ride comfort. The original method for band-stop filter tuning based on Goertzel algorithm and Kiefer search algorithm is proposed in this paper. In order to generate the speed reference trajectory which can be defined by different shapes and amplitudes of jerk, a unique generalized model is proposed. The proposed algorithm is integrated in the power drive control algorithm and implemented on the digital signal processor. Through experimental verifications on a scale down prototype of the EMS it has been verified that only synergistic effect of controlling jerk and filtrating the reference torque can completely eliminate vibrations.
Wang, Qi; Huang, Chuan-ren; Jiang, Min; Zhu, Ying-yao; Wang, Jing; Chen, Jun; Shi, Jie-hua
2016-03-01
The interaction of atorvastatin with bovine serum albumin (BSA) was investigated using multi-spectroscopic methods and molecular docking technique for providing important insight into further elucidating the store and transport process of atorvastatin in the body and the mechanism of action and pharmacokinetics. The experimental results revealed that the fluorescence quenching mechanism of BSA induced atorvastatin was a combined dynamic and static quenching. The binding constant and number of binding site of atorvastatin with BSA under simulated physiological conditions (pH = 7.4) were 1.41 × 105 M- 1 and about 1 at 310 K, respectively. The values of the enthalpic change (ΔH0), entropic change (ΔS0) and Gibbs free energy (ΔG0) in the binding process of atorvastatin with BSA at 310 K were negative, suggesting that the binding process of atorvastatin and BSA was spontaneous and the main interaction forces were van der Waals force and hydrogen bonding interaction. Moreover, atorvastatin was bound into the subdomain IIA (site I) of BSA, resulting in a slight change of the conformation of BSA.
Directory of Open Access Journals (Sweden)
Maziar Janghorban
Full Text Available Static and free vibration analysis of carbon nano wires with rectangular cross section based on Timoshenko beam theory is studied in this research. Differential quadrature method (DQM is employed to solve the governing equations. From the knowledge of author, it is the first time that free vibration of nano wires is investigated. It is also the first time that differential quadrature method is used for bending analysis of nano wires.
Investigation on method of estimating the excitation spectrum of vibration source
International Nuclear Information System (INIS)
Zhang Kun; Sun Lei; Lin Song
2010-01-01
In practical engineer area, it is hard to obtain the excitation spectrum of the auxiliary machines of nuclear reactor through direct measurement. To solve this problem, the general method of estimating the excitation spectrum of vibration source through indirect measurement is proposed. First, the dynamic transfer matrix between the virtual excitation points and the measure points is obtained through experiment. The matrix combined with the response spectrum at the measure points under practical work condition can be used to calculate the excitation spectrum acts on the virtual excitation points. Then a simplified method is proposed which is based on the assumption that the vibration machine can be regarded as rigid body. The method treats the centroid as the excitation point and the dynamic transfer matrix is derived by using the sub structure mobility synthesis method. Thus, the excitation spectrum can be obtained by the inverse of the transfer matrix combined with the response spectrum at the measure points. Based on the above method, a computing example is carried out to estimate the excitation spectrum acts on the centroid of a electrical pump. By comparing the input excitation and the estimated excitation, the reliability of this method is verified. (authors)
Modified multiple time scale method for solving strongly nonlinear damped forced vibration systems
Razzak, M. A.; Alam, M. Z.; Sharif, M. N.
2018-03-01
In this paper, modified multiple time scale (MTS) method is employed to solve strongly nonlinear forced vibration systems. The first-order approximation is only considered in order to avoid complexicity. The formulations and the determination of the solution procedure are very easy and straightforward. The classical multiple time scale (MS) and multiple scales Lindstedt-Poincare method (MSLP) do not give desire result for the strongly damped forced vibration systems with strong damping effects. The main aim of this paper is to remove these limitations. Two examples are considered to illustrate the effectiveness and convenience of the present procedure. The approximate external frequencies and the corresponding approximate solutions are determined by the present method. The results give good coincidence with corresponding numerical solution (considered to be exact) and also provide better result than other existing results. For weak nonlinearities with weak damping effect, the absolute relative error measures (first-order approximate external frequency) in this paper is only 0.07% when amplitude A = 1.5 , while the relative error gives MSLP method is surprisingly 28.81%. Furthermore, for strong nonlinearities with strong damping effect, the absolute relative error found in this article is only 0.02%, whereas the relative error obtained by MSLP method is 24.18%. Therefore, the present method is not only valid for weakly nonlinear damped forced systems, but also gives better result for strongly nonlinear systems with both small and strong damping effect.
Life Cycle Cost Evaluation of Noise and Vibration Control Methods at Urban Railway Turnouts
Directory of Open Access Journals (Sweden)
Rodrigo Tavares de Freitas
2016-12-01
Full Text Available A focus of the railway industry over the past decades has been to research, find and develop methods to mitigate noise and vibration resulting from wheel/rail contact along track infrastructure. This resulted in a wide range of abatement measures that are available for today’s engineers. The suitability of each method must be analysed through budget and timeframe limitations, which includes building, maintenance and inspection costs and time allocation, while also aiming at delivering other benefits, such as environmental impact and durability of infrastructure. There are several situations that need noise and vibration mitigation methods, but each design allocates different priorities on a case-by-case basis. Traditionally, the disturbance caused by railways to the community are generated by wheel/rail contact sound radiation that is expressed in different ways, depending on the movement of the rolling stock and track alignment, such as rolling noise, impact noise and curve noise. More specifically, in special trackworks such as turnouts (or called “switches and crossings”, there are two types of noise that can often be observed: impact noise and screeching noise. With respect to the screeching (or flanging, its mitigation methods are usually associated with curve lubrications. In contrast, the impact noise emerges from the sound made by the rolling stock moving through joints and discontinuities (i.e., gaps, resulting in various noise abatement features to minimise such noise impact. Life cycle analysis is therefore vital for cost efficiency benchmarking of the mitigation methods. The evaluation is based on available data from open literature and the total costs were estimated from valid industry reports to maintain coherency. A 50-year period for a life cycle analysis is chosen for this study. As for the general parameters, an area with a high density of people is considered to estimate the values for a community with very strict limits
Directory of Open Access Journals (Sweden)
Andrey E. Krauklis
2018-04-01
Full Text Available Monitoring water content and predicting the water-induced drop in strength of fiber-reinforced composites are of great importance for the oil and gas and marine industries. Fourier transform infrared (FTIR spectroscopic methods are broadly available and often used for process and quality control in industrial applications. A benefit of using such spectroscopic methods over the conventional gravimetric analysis is the possibility to deduce the mass of an absolutely dry material and subsequently the true water content, which is an important indicator of water content-dependent properties. The objective of this study is to develop an efficient and detailed method for estimating the water content in epoxy resins and fiber-reinforced composites. In this study, Fourier transform near-infrared (FT-NIR spectroscopy was applied to measure the water content of amine-epoxy neat resin. The method was developed and successfully extended to glass fiber-reinforced composite materials. Based on extensive measurements of neat resin and composite samples of varying water content and thickness, regression was performed, and the quantitative absorbance dependence on water content in the material was established. The mass of an absolutely dry resin was identified, and the true water content was obtained. The method was related to the Beer–Lambert law and explained in such terms. A detailed spectroscopic method for measuring water content in resins and fiber-reinforced composites was developed and described.
Krauklis, Andrey E; Gagani, Abedin I; Echtermeyer, Andreas T
2018-04-11
Monitoring water content and predicting the water-induced drop in strength of fiber-reinforced composites are of great importance for the oil and gas and marine industries. Fourier transform infrared (FTIR) spectroscopic methods are broadly available and often used for process and quality control in industrial applications. A benefit of using such spectroscopic methods over the conventional gravimetric analysis is the possibility to deduce the mass of an absolutely dry material and subsequently the true water content, which is an important indicator of water content-dependent properties. The objective of this study is to develop an efficient and detailed method for estimating the water content in epoxy resins and fiber-reinforced composites. In this study, Fourier transform near-infrared (FT-NIR) spectroscopy was applied to measure the water content of amine-epoxy neat resin. The method was developed and successfully extended to glass fiber-reinforced composite materials. Based on extensive measurements of neat resin and composite samples of varying water content and thickness, regression was performed, and the quantitative absorbance dependence on water content in the material was established. The mass of an absolutely dry resin was identified, and the true water content was obtained. The method was related to the Beer-Lambert law and explained in such terms. A detailed spectroscopic method for measuring water content in resins and fiber-reinforced composites was developed and described.
Method for qualification of cementation processes and its application to a vibration mixer
International Nuclear Information System (INIS)
Vicente, R.; Rzyski, B.M.; Suarez, A.A.
1987-01-01
In this paper the definition of homogeneneity is discussed and methods to measure the 'degree of heterogeneity' of waste forms are proposed. These measurements are important as aids for mixing process qualification, and as tools in quality assurance procedures and in the development of waste management standards. Homogeneity is a basic quality requirement for waste forms to be accepted in final sites. It do not depend on the matrix immmobilization, rather it is one mean for qualification of the immobilization process. The proposed methods were applied to a vibration assisted mixing process and has proved to an useful mean to judge process improvements. There are many conceivable methods to evaluate homogeneity of waste forms. Some were selected as screening tests aiming at quickly reaching a promising set of process variables. Others were selected to evaluate the degree of excellence of the process in respect to product quality. These envisaged methods were: visual inspection, the use of cement dye as tracer, scanning of radioactive tracers, and measurements of variations of density, water absorption, porosity and mechanical strength across the waste form sample. The process variables were: waste-cement and water-cement ratios, mixer geometry, mixing time and vibration intensity. Some of the apparatus details were change during the experimental work in order to improve product quality. Experimental methods and results statistically analysed and compared with data obtained from samples prepared with a planetary paddle mixer, which were adopted as the homogeneity standard. (Author) [pt
Numerical calculation of acoustic radiation from band-vibrating structures via FEM/FAQP method
Directory of Open Access Journals (Sweden)
GAO Honglin
2017-08-01
Full Text Available The Finite Element Method (FEM combined with the Frequency Averaged Quadratic Pressure method (FAQP are used to calculate the acoustic radiation of structures excited in the frequency band. The surface particle velocity of stiffened cylindrical shells under frequency band excitation is calculated using finite element software, the normal vibration velocity is converted from the surface particle velocity to calculate the average energy source (frequency averaged across intensity, frequency averaged across pressure and frequency averaged across velocity, and the FAQP method is used to calculate the average sound pressure level within the bandwidth. The average sound pressure levels are then compared with the bandwidth using finite element and boundary element software, and the results show that FEM combined with FAQP is more suitable for high frequencies and can be used to calculate the average sound pressure level in the 1/3 octave band with good stability, presenting an alternative to applying frequency-by-frequency calculation and the average frequency process. The FEM/FAQP method can be used as a prediction method for calculating acoustic radiation while taking the randomness of vibration at medium and high frequencies into consideration.
Parameter optimization method for longitudinal vibration absorber of ship shaft system
Directory of Open Access Journals (Sweden)
LIU Jinlin
2017-05-01
Full Text Available The longitudinal vibration of the ship shaft system is the one of the most important factors of hull stern vibration, and it can be effectively minimized by installing a longitudinal vibration absorber. In this way, the vibration and noise of ships can be brought under control. However, the parameters of longitudinal vibration absorbers have a great influence on the vibration characteristics of the shaft system. As such, a certain shafting testing platform was studied as the object on which a finite model was built, and the relationship between longitudinal stiffness and longitudinal vibration in the shaft system was analyzed in a straight alignment state. Furthermore, a longitudinal damping model of the shaft system was built in which the parameters of the vibration absorber were non-dimensionalized, the weight of the vibration absorber was set as a constant, and an optimizing algorithm was used to calculate the optimized stiffness and damping coefficient of the vibration absorber. Finally, the longitudinal vibration frequency response of the shafting testing platform before and after optimizing the parameters of the longitudinal vibration absorber were compared, and the results indicated that the longitudinal vibration of the shafting testing platform was decreased effectively, which suggests that it could provide a theoretical foundation for the parameter optimization of longitudinal vibration absorbers.
John, Harald; Blum, Marc-Michael
2012-01-01
Pralidoxime (2-PAM) belongs to the class of monopyridinium oximes with reactivating potency on cholinesterases inhibited by phosphylating organophosphorus compounds (OPC), for example, pesticides and nerve agents. 2-PAM represents an established antidote for the therapy of anticholinesterase poisoning since the late 1950s. Quite high therapeutic concentrations in human plasma (about 13 µg/ml) lead to concentrations in urine being about 100 times higher allowing the use of less sensitive analytical techniques that were used especially in the early years after 2-PAM was introduced. In this time (mid-1950s until the end of the 1970s) 2-PAM was most often analyzed by either paper chromatography or simple UV spectroscopic techniques omitting any sample separation step. These methods were displaced completely after the establishment of column liquid chromatography in the early 1980s. Since then, diverse techniques including cation exchange, size-exclusion, reversed-phase, and ligand-exchange chromatography have been introduced. Today, the most popular method for 2-PAM quantification is ion pair chromatography often combined with UV detection representing more than 50% of all column chromatographic procedures published. Furthermore, electrophoretic approaches by paper and capillary zone electrophoresis have been successfully used but are seldom applied. This review provides a commentary and exhaustive summary of analytical techniques applied to detect 2-PAM in pharmaceutical formulations and biological samples to characterize stability and pharmacokinetics as well as decomposition and biotransformation products. Separation techniques as well as diverse detectors are discussed in appropriate detail allowing comparison of individual preferences and limitations. In addition, novel data on mass spectrometric fragmentation of 2-PAM are provided. Copyright © 2011 John Wiley & Sons, Ltd.
A simplified method for random vibration analysis of structures with random parameters
International Nuclear Information System (INIS)
Ghienne, Martin; Blanzé, Claude
2016-01-01
Piezoelectric patches with adapted electrical circuits or viscoelastic dissipative materials are two solutions particularly adapted to reduce vibration of light structures. To accurately design these solutions, it is necessary to describe precisely the dynamical behaviour of the structure. It may quickly become computationally intensive to describe robustly this behaviour for a structure with nonlinear phenomena, such as contact or friction for bolted structures, and uncertain variations of its parameters. The aim of this work is to propose a non-intrusive reduced stochastic method to characterize robustly the vibrational response of a structure with random parameters. Our goal is to characterize the eigenspace of linear systems with dynamic properties considered as random variables. This method is based on a separation of random aspects from deterministic aspects and allows us to estimate the first central moments of each random eigenfrequency with a single deterministic finite elements computation. The method is applied to a frame with several Young's moduli modeled as random variables. This example could be expanded to a bolted structure including piezoelectric devices. The method needs to be enhanced when random eigenvalues are closely spaced. An indicator with no additional computational cost is proposed to characterize the ’’proximity” of two random eigenvalues. (paper)
Use of the finite element displacement method to solve solid-fluid interaction vibration problems
International Nuclear Information System (INIS)
Brown, S.J.; Hsu, K.H.
1978-01-01
It is shown through comparison to experimental, theoretical, and other finite element formulations that the finite element displacement method can solve accurately and economically a certain class of solid-fluid eigenvalue problems. The problems considered are small displacements in the absence of viscous damping and are 2-D and 3-D in nature. In this study the advantages of the finite element method (in particular the displacement formulation) is apparent in that a large structure consisting of the cylinders, support flanges, fluid, and other experimental boundaries could be modeled to yield good correlation to experimental data. The ability to handle large problems with standard structural programs is the key advantage of the displacement fluid method. The greatest obstacle is the inability of the analyst to inhibit those rotational degrees of freedom that are unnecessary to his fluid-structure vibration problem. With judicious use of element formulation, boundary conditions and modeling, the displacement finite element method can be successfully used to predict solid-fluid response to vibration and seismic loading
Directory of Open Access Journals (Sweden)
Johan Debayle
2011-05-01
Full Text Available An image analysis method has been developed in order to compute the velocity field of a granular medium (sand grains, mean diameter 600 μm submitted to different kinds of mechanical stresses. The differential method based on optical flow conservation consists in describing a dense motion field with vectors associated to each pixel. A multiscale, coarse-to-fine, analytical approach through tailor sized windows yields the best compromise between accuracy and robustness of the results, while enabling an acceptable computation time. The corresponding algorithmis presented and its validation discussed through different tests. The results of the validation tests of the proposed approach show that the method is satisfactory when attributing specific values to parameters in association with the size of the image analysis window. An application in the case of vibrated sand has been studied. An instrumented laboratory device provides sinusoidal vibrations and enables external optical observations of sand motion in 3D transparent boxes. At 50 Hz, by increasing the relative acceleration G, the onset and development of two convective rolls can be observed. An ultra fast camera records the grain avalanches, and several pairs of images are analysed by the proposed method. The vertical velocity profiles are deduced and allow to precisely quantify the dimensions of the fluidized region as a function of G.
Directory of Open Access Journals (Sweden)
Angelo Fabbri
2017-06-01
Full Text Available Walk behind tractors have some advantages over other agricultural machines, such as the cheapness and the easy to use, however the driver is exposed to high level of vibrations transmitted from handles to hand-arm system and to shoulders. The vibrations induce discomfort and early fatigue to the operator. In order to control the vibration transmissibility, a ballast mass may be added to the handles. Even if the determination of the appropriate ballast mass is a critical point in the handle design. The aim of this research was to study the influence of the handle mass modification, on the dynamic structure behaviour. Modal frequencies and subsequent transmissibility calculated by using an analytical approach and a finite elements model, were compared. A good agreement between the results obtained by the two methods was found (average percentage difference calculated on natural frequencies equal to 5.8±3.8%. Power tillers are made generally by small or medium-small size manufacturers that have difficulties in dealing with finite element codes or modal analysis techniques. As a consequence, the proposed analytical method could be used to find the optimal ballast mass in a simple and economic way, without experimental tests or complex finite element codes. A specific and very simple software or spreadsheet, developed on the base of the analytical method here discussed, could effectively to help the manufacturers in the handlebar design phase. The choice of the correct elastic mount, the dimensioning of the guide members and the ballast mass could be considerably simplified.
Pegu, David; Deb, Jyotirmoy; Saha, Sandip Kumar; Paul, Manoj Kumar; Sarkar, Utpal
2018-05-01
In this work, we have synthesized new coumarin Schiff base molecule, viz., 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one and characterized its structural, electronic and spectroscopic properties experimentally and theoretically. The theoretical analysis of UV-visible absorption spectra reflects a red shift in the absorption maximum in comparison to the experimental results. Most of the vibrational assignments of infrared and Raman spectra predicted using density functional theory approach match well with the experimental findings. Further, the chemical reactivity analysis confirms that solvent highly affects the reactivity of the studied compound. The large hyperpolarizability value of the compound concludes that the system exhibits significant nonlinear optical features and thus, points out their possibility in designing material with high nonlinear activity.
Vibrational Spectroscopy of Chromatographic Interfaces
Energy Technology Data Exchange (ETDEWEB)
Jeanne E. Pemberton
2011-03-10
Chromatographic separations play a central role in DOE-supported fundamental research related to energy, biological systems, the environment, and nuclear science. The overall portfolio of research activities in the Separations and Analysis Program within the DOE Office of Basic Energy Sciences includes support for activities designed to develop a molecular-level understanding of the chemical processes that underlie separations for both large-scale and analytical-scale purposes. The research effort funded by this grant award was a continuation of DOE-supported research to develop vibrational spectroscopic methods to characterize the interfacial details of separations processes at a molecular level.
Apparatus and method of inserting a microelectrode in body tissue or the like using vibration means
Feldstein, C.; Crawford, D. W.; Kanabus, E. W. (Inventor)
1979-01-01
An arrangement for and method of inserting a glass microelectrode having a tip in the micron range into body tissue is presented. The arrangement includes a microelectrode. The top of the microelectrode is attached to the diaphragm center of a first speaker. The microelectrode tip is brought into contact with the tissue by controlling a micromanipulator. Thereafter, an audio signal is applied to the speaker to cause the microelectrode to vibrate and thereby pierce the tissue surface without breaking the microelectrode tip. Thereafter, the tip is inserted into the tissue to the desired depth by operating the micromanipulator with the microelectrode in a vibratory or non-vibratory state.
Conformational analysis and vibrational studies of ethylenediamine-d4, using DFT method
International Nuclear Information System (INIS)
Catikkas, B.
2010-01-01
In this work, conformational analysis and quantum chemical calculations of ethylenediamine-d4 were carried out. The geometry optimization and the geometric parameters (bond length, bond angle and tortion angle) were calculated. The Infrared and Raman frequencies of fundamental modes of the most stable conformer were determined. Calculations were carried out by using the MPW1PW91/6-311+G(d,p) method and Gaussian03 and GaussView3.0 programs. Populations of the conformers was calculated. Vibrational assignments of the title molecule were calculated by using Scaled Quantum Mechanical (SQM) analysis. Calculated values were compared with the experimental ones.
Analysis of factors influencing fire damage to concrete using nonlinear resonance vibration method
Energy Technology Data Exchange (ETDEWEB)
Park, Gang Kyu; Park, Sun Jong; Kwak, Hyo Gyoung [Civil and Environmental Engineering, Korea Advanced Institute of Science and Technology, KAIST, Daejeon (Korea, Republic of); Yim, Hong Jae [Dept. of Construction and Disaster Prevention Engineering, Kyungpook National University, Sangju (Korea, Republic of)
2015-04-15
In this study, the effects of different mix proportions and fire scenarios (exposure temperatures and post-fire-curing periods) on fire-damaged concrete were analyzed using a nonlinear resonance vibration method based on nonlinear acoustics. The hysteretic nonlinearity parameter was obtained, which can sensitively reflect the damage level of fire-damaged concrete. In addition, a splitting tensile strength test was performed on each fire-damaged specimen to evaluate the residual property. Using the results, a prediction model for estimating the residual strength of fire-damaged concrete was proposed on the basis of the correlation between the hysteretic nonlinearity parameter and the ratio of splitting tensile strength.
Incorporating spectroscopic on-line monitoring as a method of detection for a Lewis cell setup
Energy Technology Data Exchange (ETDEWEB)
Heller, Forrest D.; Casella, Amanda J.; Lumetta, Gregg J.; Nash, Kenneth L.; Sinkov, Sergey I.; Bryan, Samuel A.
2017-01-01
A Lewis cell was designed and constructed for investigating solvent extraction systems by spectrophotometrically monitoring both the organic and aqueous phases in real time. This new Lewis cell was tested and shown to perform well compared to other previously reported Lewis cell designs. The advantage of the new design is that the spectroscopic measurement allows determination of not only metal ion concentrations, but also information regarding chemical speciation—information not available with previous Lewis cell designs. For convenience, the new Lewis cell design was dubbed COSMOFLEX (COntinuous Spectroscopic MOnitoring of Forrest’s Liquid-liquid EXtraction cell).
J.Y. Zhu; H.F Zhou; Chai X.S.; Donna Johannes; Richard Pope; Cristina Valls; M. Blanca Roncero
2014-01-01
An inter-laboratory comparison of a UV-Vis spectroscopic method (TAPPI T 282 om-13 âHexeneuronic acid content of chemical pulpâ) for hexeneuronic acid measurements was conducted using three eucalyptus kraft pulps. The pulp samples were produced in a laboratory at kappa numbers of approximately 14, 20, and 35. The hexeneuronic acid contents of the three pulps were...
International Nuclear Information System (INIS)
Gotter, B; Hein, J; Neubert, R H H; Faubel, W; Heissler, St
2010-01-01
This study elucidates the potential use of photothermal deflection spectroscopy (PDS), FTIR photoacoustic (FTIR-PAS), FT Raman, and FTIR-attenuated total reflection (FTIR-ATR) spectroscopy as analytical tools for investigating the drug content in semisolid formulations. Regarding the analytical parameters, this study demonstrates the photothermal beam deflection to be definitely comparable to well established spectroscopic methods for this purpose. The correlation coefficients range from 0.990 to 0.999. Likewise, repeatability and limit of detection are comparable.
Free Vibration Analysis for Shells of Revolution Using an Exact Dynamic Stiffness Method
Directory of Open Access Journals (Sweden)
Xudong Chen
2016-01-01
Full Text Available An exact generalised formulation for the free vibration of shells of revolution with general shaped meridians and arbitrary boundary conditions is introduced. Starting from the basic shell theories, the vibration governing equations are obtained in the Hamilton form, from which dynamic stiffness is computed using the ordinary differential equations solver COLSYS. Natural frequencies and modes are determined by employing the Wittrick-Williams (W-W algorithm in conjunction with the recursive Newton’s method, thus expanding the applications of the abovementioned techniques from one-dimensional skeletal structures to two-dimensional shells of revolution. A solution for solving the number of clamped-end frequencies J0 in the W-W algorithm is presented for both uniform and nonuniform shell segment members. Based on these theories, a FORTRAN program is written. Numerical examples on circular cylindrical shells, hyperboloidal cooling tower shells, and spherical shells are given, and error analysis is performed. The convergence of the proposed method on J0 is verified, and comparisons with frequencies from existing literature show that the dynamic stiffness method is robust, reliable, and accurate.
Directory of Open Access Journals (Sweden)
Yi Cao
2013-06-01
Full Text Available A novel intelligent fault diagnosis method for motor roller bearings which operate under unsteady rotating speed and load is proposed in this paper. The pseudo Wigner-Ville distribution (PWVD and the relative crossing information (RCI methods are used for extracting the feature spectra from the non-stationary vibration signal measured for condition diagnosis. The RCI is used to automatically extract the feature spectrum from the time-frequency distribution of the vibration signal. The extracted feature spectrum is instantaneous, and not correlated with the rotation speed and load. By using the ant colony optimization (ACO clustering algorithm, the synthesizing symptom parameters (SSP for condition diagnosis are obtained. The experimental results shows that the diagnostic sensitivity of the SSP is higher than original symptom parameter (SP, and the SSP can sensitively reflect the characteristics of the feature spectrum for precise condition diagnosis. Finally, a fuzzy diagnosis method based on sequential inference and possibility theory is also proposed, by which the conditions of the machine can be identified sequentially as well.
International Nuclear Information System (INIS)
Nambu, Yohsuke; Takashima, Toshihide; Inagaki, Akiya
2015-01-01
This paper examines the effects of connecting multiplexing shunt circuits composed of inductors and resistors to piezoelectric transducers so as to improve the robustness of a piezoelectric vibration absorber (PVA). PVAs are well known to be effective at suppressing the vibration of an adaptive structure; their weakness is low robustness to changes in the dynamic parameters of the system, including the main structure and the absorber. In the application to space structures, the temperature-dependency of capacitance of piezoelectric ceramics is the factor that causes performance reduction. To improve robustness to the temperature-dependency of the capacitance, this paper proposes a multiple-PVA system that is composed of distributed piezoelectric transducers and several shunt circuits. The optimization problems that determine both the frequencies and the damping ratios of the PVAs are multi-objective problems, which are solved using a real-coded genetic algorithm in this paper. A clamped aluminum beam with four groups of piezoelectric ceramics attached was considered in simulations and experiments. Numerical simulations revealed that the PVA systems designed using the proposed method had tolerance to changes in the capacitances. Furthermore, experiments using a thermostatic bath were conducted to reveal the effectiveness and robustness of the PVA systems. The maximum peaks of the transfer functions of the beam with the open circuit, the single-PVA system, the double-PVA system, and the quadruple-PVA system at 20 °C were 14.3 dB, −6.91 dB, −7.47 dB, and −8.51 dB, respectively. The experimental results also showed that the multiple-PVA system is more robust than a single PVA in a variable temperature environment from −10 °C to 50 °C. In conclusion, the use of multiple PVAs results in an effective, robust vibration control method for adaptive structures. (paper)
International Nuclear Information System (INIS)
Wang, Zhong-Min; Liu, Yan-Zhuang
2016-01-01
Highlights: • We investigate the transverse vibration of FGM pipe conveying fluid. • The FGM pipe conveying fluid can be classified into two cases. • The variations between the frequency and the power law exponent are obtained. • “Case 1” is relatively more reasonable than “case 2”. - Abstract: Problems related to the transverse vibration of pipe conveying fluid made of functionally graded material (FGM) are addressed. Based on inside and outside surface material compositions of the pipe, FGM pipe conveying fluid can be classified into two cases. It is hypothesized that the physical parameters of the material along the direction of the pipe wall thickness change in the simple power law. A differential equation of motion expressed in non-dimensional quantities is derived by using Hamilton's principle for systems of changing mass. Using the assuming modal method, the pipe deflection function is expanded into a series, in which each term is expressed to admissible function multiplied by generalized coordinate. Then, the differential equation of motion is discretized into the two order differential equations expressed in the generalized coordinates. Based on symplectic elastic theory and the introduction of dual system and dual variable, Hamilton's dual equations are derived, and the original problem is reduced to eigenvalue and eigenvector problem in the symplectic space. Finally, a symplectic method is employed to analyze the vibration and stability of FGM pipe conveying fluid. For a clamped–clamped FGM pipe conveying fluid in “case 1” and “case 2”, the dimensionless critical flow velocity for first-mode divergence and the critical coupled-mode flutter flow velocity are obtained, and the variations between the real part and imaginary part of dimensionless complex frequency and fluid velocity, mass ratio and the power law exponent (or graded index, volume fraction) for FGM pipe conveying fluid are analyzed.
Energy Technology Data Exchange (ETDEWEB)
Wang, Zhong-Min, E-mail: wangzhongm@xaut.edu.cn; Liu, Yan-Zhuang
2016-03-15
Highlights: • We investigate the transverse vibration of FGM pipe conveying fluid. • The FGM pipe conveying fluid can be classified into two cases. • The variations between the frequency and the power law exponent are obtained. • “Case 1” is relatively more reasonable than “case 2”. - Abstract: Problems related to the transverse vibration of pipe conveying fluid made of functionally graded material (FGM) are addressed. Based on inside and outside surface material compositions of the pipe, FGM pipe conveying fluid can be classified into two cases. It is hypothesized that the physical parameters of the material along the direction of the pipe wall thickness change in the simple power law. A differential equation of motion expressed in non-dimensional quantities is derived by using Hamilton's principle for systems of changing mass. Using the assuming modal method, the pipe deflection function is expanded into a series, in which each term is expressed to admissible function multiplied by generalized coordinate. Then, the differential equation of motion is discretized into the two order differential equations expressed in the generalized coordinates. Based on symplectic elastic theory and the introduction of dual system and dual variable, Hamilton's dual equations are derived, and the original problem is reduced to eigenvalue and eigenvector problem in the symplectic space. Finally, a symplectic method is employed to analyze the vibration and stability of FGM pipe conveying fluid. For a clamped–clamped FGM pipe conveying fluid in “case 1” and “case 2”, the dimensionless critical flow velocity for first-mode divergence and the critical coupled-mode flutter flow velocity are obtained, and the variations between the real part and imaginary part of dimensionless complex frequency and fluid velocity, mass ratio and the power law exponent (or graded index, volume fraction) for FGM pipe conveying fluid are analyzed.
Energy Technology Data Exchange (ETDEWEB)
Li, Lili [China Pharmaceutical University, Nanjing 210009 (China); The Nursing College of Pingdingshan University, Pingdingshan 467000 (China); Lin, Rui [Yancheng Health Vocational and Technical College, Yancheng 224005 (China); He, Hua, E-mail: dochehua@163.com [China Pharmaceutical University, Nanjing 210009 (China); Key Laboratory of Drug Quality Control and Pharmacovigilance, Ministry of Education, China Pharmaceutical University, Nanjing 210009 (China); Sun, Meiling, E-mail: sml-nir@sohu.com [China Pharmaceutical University, Nanjing 210009 (China); Jiang, Li; Gao, Mengmeng [China Pharmaceutical University, Nanjing 210009 (China)
2014-01-15
The aim of this work was to investigate the detailed interaction between BSA and amidated single walled carbon nanotubes (e-SWNTs) in vitro. Ethylenediamine (EDA) was successfully linked on the surface of single-walled carbon nanotubes (SWNTs) via acylation to improve their dispersion and to introduce active groups. Bovine serum albumin (BSA) was selected as the template protein to inspect the interaction of e-SWNTs with protein. Decreases in fluorescence intensity of BSA induced by e-SWNTs demonstrated the occurrence of interaction between BSA and e-SWNTs. Quenching parameters and different absorption spectra for e-SWNTs–BSA show that the quenching effect of e-SWNTs was static quenching. Hydrophobic force had a leading contribution to the binding roles of BSA on e-SWNTs, which was confirmed by positive enthalpy change and entropy change. The interference of Na{sup +} with the quenching effect of e-SWNTs authenticated that electrostatic force existed in the interactive process simultaneously. The hydrophobicity of amino acid residues markedly increased with the addition of e-SWNTs viewed from UV spectra of BSA. The content of α-helix structure in BSA decreased by 6.8% due to the addition of e-SWNTs, indicating that e-SWNTs have an effect on the secondary conformation of BSA. -- Highlights: • The interaction between e-SWNTs and BSA was investigated by multiple spectroscopic methods. • Quenching mechanism was static quenching. • Changes in structure of BSA were inspected by synchronous fluorescence, UV–vis and CD spectrum.
Fortenberry, Ryan C.; Huang, Xinchuan; Crawford, T. Daniel; Lee, Timothy J.
2013-01-01
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.
Comparative evaluation of different methods of treatment of miners with vibration-noise pathology
Energy Technology Data Exchange (ETDEWEB)
Bel' skaya, M.L.; Nekhorosheva, M.A.; Konovalova, S.I.; Kukhtina, G.V.; Gonchar, I.G.; Terent' eva, D.P.; Grishchenko, L.A.; Soboleva, N.P.; Kharitonov, S.A.; Priklonskii, I.V.
1984-10-01
Two new therapeutic methods of treating vibration-noise pathology, needle acupuncture and hyperbaric oxygenation, are compared with established methods of medical and physical therapy. Four complexes of therapy are recommended: I complex (control), medication and physical therapy; II complex, acupuncture and medical therapy; III complex, acupuncture, medical and physical therapy; IV complex, hyperbaric oxygenation, medical and physical therapy. The four complexes were tested on a selected group of miners. II, III and IV complexes were correlated with control (I) on the basis of subjective signs, objective changes in nervous system and functional state of vegetative and peripheral nervous system. A table compares the effectiveness of II, III, IV complexes with I complex. Results confirm effectiveness of medical and physical therapy. Application of acupuncture increases benefits to cardiovascular system and hyperbaric therapy aids neurosensory hearing impairment. As a result of investigation, acupuncture and hyperbaric therapy are recommended for treatment of patients suffering vibration-noise pathology with a differential approach to their purpose. 8 references.
Vibration isolation design for periodically stiffened shells by the wave finite element method
Hong, Jie; He, Xueqing; Zhang, Dayi; Zhang, Bing; Ma, Yanhong
2018-04-01
Periodically stiffened shell structures are widely used due to their excellent specific strength, in particular for aeronautical and astronautical components. This paper presents an improved Wave Finite Element Method (FEM) that can be employed to predict the band-gap characteristics of stiffened shell structures efficiently. An aero-engine casing, which is a typical periodically stiffened shell structure, was employed to verify the validation and efficiency of the Wave FEM. Good agreement has been found between the Wave FEM and the classical FEM for different boundary conditions. One effective wave selection method based on the Wave FEM has thus been put forward to filter the radial modes of a shell structure. Furthermore, an optimisation strategy by the combination of the Wave FEM and genetic algorithm was presented for periodically stiffened shell structures. The optimal out-of-plane band gap and the mass of the whole structure can be achieved by the optimisation strategy under an aerodynamic load. Results also indicate that geometric parameters of stiffeners can be properly selected that the out-of-plane vibration attenuates significantly in the frequency band of interest. This study can provide valuable references for designing the band gaps of vibration isolation.
About a sequential method for non destructive testing of structures by mechanical vibrations
International Nuclear Information System (INIS)
Suarez Antola, R.
2001-01-01
The presence and growth of cracks voids or fields of pores under applied forces or environmental actions can produce a meaningful lowering in the proper frequencies of normal modes of mechanical vibration in structures.A quite general expression for the square of modes proper frequency as a functional of displacement field,density field and elastic moduli fields is used as a starting point.The effect of defects on frequency are modeled as equivalent changes in density and elastic moduli fields,introducing the concept of region of influence of each defect.An approximate expression is obtained which relates the relative lowering in the square of modes proper frequency with position,size,shape and orientation of defects in mode displacement field.Some simple examples of structural elements with cracks or fields of pores are considered.the connection with linear elastic fracture mechanics is briefly exemplified.A sequential method is proposed for non-destructive testing of structures using mechanical vibrations combined with properly chosen local nondestructive testing methods
International Nuclear Information System (INIS)
Chen, H.T.; Muether, H.; Faessler, A.
1978-01-01
Pairing vibrational and isospin rotational states are described in different approximations based on particle number and isospin projected, proton-proton, neutron-neutron and proton-neutron pairing wave functions and on the generator coordinate method (GCM). The investigations are performed in models for which an exact group theoretical solution exists. It turns out that a particle number and isospin projection is essential to yield a good approximation to the ground state or isospin yrast state energies. For strong pairing correlations (pairing force constant equal to the single-particle level distance) isospin cranking (-ωTsub(x)) yields with particle number projected pairing wave function also good agreement with the exact energies. GCM wave functions generated by particle number and isospin projected BCS functions with different amounts of pairing correlations yield for the lowest T=0 and T=2 states energies which are practically indistinguishable from the exact solutions. But even the second and third lowest energies of charge-symmetric states are still very reliable. Thus it is concluded that also in realistic cases isospin rotational and pairing vibrational states may be described in the framework of the GCM method with isospin and particle number projected generating wave functions. (Auth.)
Application of empirical mode decomposition method for characterization of random vibration signals
Directory of Open Access Journals (Sweden)
Setyamartana Parman
2016-07-01
Full Text Available Characterization of finite measured signals is a great of importance in dynamical modeling and system identification. This paper addresses an approach for characterization of measured random vibration signals where the approach rests on a method called empirical mode decomposition (EMD. The applicability of proposed approach is tested in one numerical and experimental data from a structural system, namely spar platform. The results are three main signal components, comprising: noise embedded in the measured signal as the first component, first intrinsic mode function (IMF called as the wave frequency response (WFR as the second component and second IMF called as the low frequency response (LFR as the third component while the residue is the trend. Band-pass filter (BPF method is taken as benchmark for the results obtained from EMD method.
Vibrational methods of the overhead gas-pipelines technological equipment diagnostics
International Nuclear Information System (INIS)
Zakhezin, A.M.; Malysheva, T.V.
2001-01-01
The diagnostic methods of overhead gas-pipelines of the technical equipment of gas-compressor station are considered in this article by carrying out registration certification documentation. Some faults of overhead technical gas-pipelines have been proposed. This paper is devoted to the diagnostic methods of the whole gas- pipelines and their parts for some faults during expert checking fulfillment and carrying out registration certification documentation. The analysis of all defects allows to determine a 'between-repairs interval', to develop some operations to avoid these faults and to estimate the repair operation quality, to reduce failure probability. As an example of the effectiveness of technical condition service of vibrational methods by expertise fulfillment have been considered for some defects of the overhead pipelines. (author)
Kamarudin, A. F.; Mokhatar, S. N.; Zainal Abidin, M. H.; Daud, M. E.; Rosli, M. S.; Ibrahim, A.; Ibrahim, Z.; Noh, M. S. Md
2018-04-01
Monitoring of structural health from initial stage of building construction to its serviceability is an ideal practise to assess for any structural defects or damages. Structural integrity could be intruded by natural destruction or structural deterioration, and worse if without remedy action on monitoring, building re-assessment or maintenance is taken. In this study the application of ambient vibration (AV) testing is utilized to evaluate the health of eighth stories medium rise reinforced concrete building in Universiti Tun Hussein Onn Malaysia (UTHM), based comparison made between the predominant frequency, fo, determined in year 2012 and 2017. For determination of fo, popular method of Fourier Amplitude Spectra (FAS) was used to transform the ambient vibration time series by using 1 Hz tri-axial seismometer sensors and City SharkII data recorder. From the results, it shows the first mode frequencies from FAS curves indicate at 2.04 Hz in 2012 and 1.97 Hz in 2017 with only 3.14% of frequency reduction. However, steady state frequencies shown at the second and third modes frequencies of 2.42 Hz and 3.31 Hz by both years. Two translation mode shapes were found at the first and second mode frequencies in the North-South (NS-parallel to building transverse axis) and East-West (EsW-parallel to building longitudinal axis) components, and the torsional mode shape shows as the third mode frequency in both years. No excessive deformation amplitude was found at any selective floors based on comparison made between three mode shapes produced, that could bring to potential feature of structural deterioration. Low percentages of natural frequency disparity within five years of duration interval shown by the first mode frequencies under ambient vibration technique was considered in good health state, according to previous researchers recommendation at acceptable percentages below 5 to 10% over the years.
Lai, Wenqing; Wang, Yuandong; Li, Wenpeng; Sun, Guang; Qu, Guomin; Cui, Shigang; Li, Mengke; Wang, Yongqiang
2017-10-01
Based on long term vibration monitoring of the No.2 oil-immersed fat wave reactor in the ±500kV converter station in East Mongolia, the vibration signals in normal state and in core loose fault state were saved. Through the time-frequency analysis of the signals, the vibration characteristics of the core loose fault were obtained, and a fault diagnosis method based on the dual tree complex wavelet (DT-CWT) and support vector machine (SVM) was proposed. The vibration signals were analyzed by DT-CWT, and the energy entropy of the vibration signals were taken as the feature vector; the support vector machine was used to train and test the feature vector, and the accurate identification of the core loose fault of the flat wave reactor was realized. Through the identification of many groups of normal and core loose fault state vibration signals, the diagnostic accuracy of the result reached 97.36%. The effectiveness and accuracy of the method in the fault diagnosis of the flat wave reactor core is verified.
International Nuclear Information System (INIS)
Inada, Fumio; Nishihara, Takashi; Yasuo, Akira; Morita, Ryo
2002-01-01
The applicability of the cross-shaped tube bundle as a lower plenum component of pressure vessel is examined to develop a next generation LWR in Japanese electric utilities. The flow-induced vibration characteristics are not understood well. Methods to evaluate turbulence induced vibration and vortex induced vibration were proposed by CRIEPI. In this study, vibration response is obtained experimentally to propose a method to evaluate self-excited vibration of cross-shaped tube bundle. The self-excited vibration was found to be generated when nondimensional flow velocity was above a critical value. The nondimensional critical velocity of normal configuration is 15% smaller than that of staggered configuration, which means that the nondimensional critical velocity of normal configuration can give conservative evaluation. The result of Reynolds number Re=6.2 x 10 4 agrees well with that of Re=6.8 x 10 5 , in which region, the effect of Reynolds number on the critical velocity is small. (author)
Directory of Open Access Journals (Sweden)
Zheng Hu
2015-01-01
Full Text Available High-speed blades are often prone to fatigue due to severe blade vibrations. In particular, synchronous vibrations can cause irreversible damages to the blade. Blade tip-timing methods (BTT have become a promising way to monitor blade vibrations. However, synchronous vibrations are unsuitably monitored by uniform BTT sampling. Therefore, non-equally mounted probes have been used, which will result in the non-uniformity of the sampling signal. Since under-sampling is an intrinsic drawback of BTT methods, how to analyze non-uniformly under-sampled BTT signals is a big challenge. In this paper, a novel reconstruction method for non-uniformly under-sampled BTT data is presented. The method is based on the periodically non-uniform sampling theorem. Firstly, a mathematical model of a non-uniform BTT sampling process is built. It can be treated as the sum of certain uniform sample streams. For each stream, an interpolating function is required to prevent aliasing in the reconstructed signal. Secondly, simultaneous equations of all interpolating functions in each sub-band are built and corresponding solutions are ultimately derived to remove unwanted replicas of the original signal caused by the sampling, which may overlay the original signal. In the end, numerical simulations and experiments are carried out to validate the feasibility of the proposed method. The results demonstrate the accuracy of the reconstructed signal depends on the sampling frequency, the blade vibration frequency, the blade vibration bandwidth, the probe static offset and the number of samples. In practice, both types of blade vibration signals can be particularly reconstructed by non-uniform BTT data acquired from only two probes.
Ideguchi, Tsuyoshi; Yoshida, Ryujyu; Ooshima, Keita
We examined how test subject impressions of music changed when artificial vibrations were incorporated as constituent elements of a musical composition. In this study, test subjects listened to several music samples in which different types of artificial vibration had been incorporated and then subjectively evaluated any resulting changes to their impressions of the music. The following results were obtained: i) Even if rhythm vibration is added to a silent component of a musical composition, it can effectively enhance musical fitness. This could be readily accomplished when actual sounds that had been synchronized with the vibration components were provided beforehand. ii) The music could be listened to more comfortably by adding not only a natural vibration extracted from percussion instruments but also artificial vibration as tactile stimulation according to intentional timing. Furthermore, it was found that the test subjects' impression of the music was affected by a characteristic of the artificial vibration. iii) Adding vibration to high-frequency areas can offer an effective and practical way of enhancing the appeal of a musical composition. iv) The movement sensations of sound and vibration could be experienced when the strength of the sound and vibration are modified in turn. These results suggest that the intentional application of artificial vibration could result in a sensitivity amplification factor on the part of a listener.
Modal mass estimation from ambient vibrations measurement: A method for civil buildings
Acunzo, G.; Fiorini, N.; Mori, F.; Spina, D.
2018-01-01
A new method for estimating the modal mass ratios of buildings from unscaled mode shapes identified from ambient vibrations is presented. The method is based on the Multi Rigid Polygons (MRP) model in which each floor of the building is ideally divided in several non-deformable polygons that move independent of each other. The whole mass of the building is concentrated in the centroid of the polygons and the experimental mode shapes are expressed in term of rigid translations and of rotations. In this way, the mass matrix of the building can be easily computed on the basis of simple information about the geometry and the materials of the structure. The modal mass ratios can be then obtained through the classical equation of structural dynamics. Ambient vibrations measurement must be performed according to this MRP models, using at least two biaxial accelerometers per polygon. After a brief illustration of the theoretical background of the method, numerical validations are presented analysing the method sensitivity for possible different source of errors. Quality indexes are defined for evaluating the approximation of the modal mass ratios obtained from a certain MRP model. The capability of the proposed model to be applied to real buildings is illustrated through two experimental applications. In the first one, a geometrically irregular reinforced concrete building is considered, using a calibrated Finite Element Model for validating the results of the method. The second application refers to a historical monumental masonry building, with a more complex geometry and with less information available. In both cases, MRP models with a different number of rigid polygons per floor are compared.
Energy Technology Data Exchange (ETDEWEB)
Ferguson, Michael James [Univ. of California, Berkeley, CA (United States)
2005-01-01
The ammonia synthesis reaction has been studied using single crystal model catalysis combined with sum frequency generation (SFG) vibrational spectroscopy. The adsorption of gases N_{2}, H_{2}, O_{2} and NH_{3} 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, NH_{2} (~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 NH_{2}, 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 NH_{2} 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 H_{2}O and D_{2}O, the only spectral feature was in the range of
International Nuclear Information System (INIS)
Kwak, Mun Gyu; Na, Sung Su; Baek, Gwang Hyeon; Song, Chul Gi; Han, Sang Bo
2001-09-01
This book deals with vibration of machine which gives descriptions of free vibration using SDOF system, forced vibration using SDOF system, vibration of multi-degree of freedom system like introduction and normal form, distribution system such as introduction, free vibration of bar and practice problem, approximate solution like lumped approximations and Raleigh's quotient, engineering by intuition and experience, real problem and experimental method such as technology of signal, fourier transform analysis, frequency analysis and sensor and actuator.
Seismic analysis methods for LMFBR core and verification with mock-up vibration tests
International Nuclear Information System (INIS)
Sasaki, Y.; Kobayashi, T.; Fujimoto, S.
1988-01-01
This paper deals with the vibration behaviors of a cluster of core elements with the hexagonal cross section in a barrel under the dynamic excitation due to seismic events. When a strong earthquake excitation is applied to the core support, the cluster of core elements displace to a geometrical limit determined by restraint rings in the barrel, and collisions could occur between adjacent elements as a result of their relative motion. For these reasons, seismic analysis on LMFBR core elements is a complicated non-linear vibration problem, which includes collisions and fluid interactions. In an actual core design, it is hard to include hundreds of elements in the numerical calculations. In order to study the seismic behaviors of core elements, experiments with single row 29 elements (17 core fuel assemblies, 4 radial blanket assemblies, and 8 neutron shield assemblies) simulated all elements in MONJU core central row, and experiments with 7 cluster rows of 37 core fuel assemblies in the core center were performed in a fluid filled tank, using a large-sized shaking table. Moreover, the numerical analyses of these experiments were performed for the validation of simplified and detailed analytical methods. 4 refs, 18 figs
Automatic crack detection method for loaded coal in vibration failure process.
Directory of Open Access Journals (Sweden)
Chengwu Li
Full Text Available In the coal mining process, the destabilization of loaded coal mass is a prerequisite for coal and rock dynamic disaster, and surface cracks of the coal and rock mass are important indicators, reflecting the current state of the coal body. The detection of surface cracks in the coal body plays an important role in coal mine safety monitoring. In this paper, a method for detecting the surface cracks of loaded coal by a vibration failure process is proposed based on the characteristics of the surface cracks of coal and support vector machine (SVM. A large number of cracked images are obtained by establishing a vibration-induced failure test system and industrial camera. Histogram equalization and a hysteresis threshold algorithm were used to reduce the noise and emphasize the crack; then, 600 images and regions, including cracks and non-cracks, were manually labelled. In the crack feature extraction stage, eight features of the cracks are extracted to distinguish cracks from other objects. Finally, a crack identification model with an accuracy over 95% was trained by inputting the labelled sample images into the SVM classifier. The experimental results show that the proposed algorithm has a higher accuracy than the conventional algorithm and can effectively identify cracks on the surface of the coal and rock mass automatically.
Grolet, Aurelien; Thouverez, Fabrice
2015-02-01
This paper is devoted to the study of vibration of mechanical systems with geometric nonlinearities. The harmonic balance method is used to derive systems of polynomial equations whose solutions give the frequency component of the possible steady states. Groebner basis methods are used for computing all solutions of polynomial systems. This approach allows to reduce the complete system to an unique polynomial equation in one variable driving all solutions of the problem. In addition, in order to decrease the number of variables, we propose to first work on the undamped system, and recover solution of the damped system using a continuation on the damping parameter. The search for multiple solutions is illustrated on a simple system, where the influence of the retained number of harmonic is studied. Finally, the procedure is applied on a simple cyclic system and we give a representation of the multiple states versus frequency.
Arjunan, V; Thillai Govindaraja, S; Jayapraksh, A; Mohan, S
2013-04-15
Quantum chemical calculations of energy, structural parameters and vibrational wavenumbers of 4-bromoisoquinoline (4BIQ) were carried out by using B3LYP method using 6-311++G(**), cc-pVTZ and LANL2DZ basis sets. The optimised geometrical parameters obtained by DFT calculations are in good agreement with electron diffraction data. Interpretations of the experimental FTIR and FT-Raman spectra have been reported with the aid of the theoretical wavenumbers. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The thermodynamic parameters have also been computed. Electronic properties of the molecule were discussed through the molecular electrostatic potential surface, HOMO-LUMO energy gap and NBO analysis. To provide precise assignments of (1)H and (13)CNMR spectra, isotropic shielding and chemical shifts were calculated with the Gauge-Invariant Atomic Orbital (GIAO) method. Copyright © 2013 Elsevier B.V. All rights reserved.
NON-INVASIVE SPECTROSCOPIC ON-LINE METHODS TO MONITOR INDUSTRIAL PROCESSES
DEFF Research Database (Denmark)
Brooker, M. H.; Berg, Rolf W.
2003-01-01
and Raman spectroscopy to monitor discrete molecular species at concentrations on the 0.1% level or lower. A brief introduction to the art of modern vibrational spectroscopy is given, mainly by means of a list of important references, followed by a specific example (the liquid-liquid system CO2-water...
Chain, Fernando E.; Ladetto, María Florencia; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia
2016-02-01
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.
Chain, Fernando; Iramain, Maximiliano Alberto; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia
2017-01-01
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.
Energy Technology Data Exchange (ETDEWEB)
Kirszenbaum, Marek
1976-06-14
Luteoskyrin and rugulosin are two naturally occurring yellow pigments with hydroxylated bis-anthraquinonic structures. They cause serious liver disorders in man due to the formation of complexes of the type pigment-Mg{sup 2+}-DNA. In order to elucidate the structure of these complexes we have studied the vibrational spectra of some model systems, namely 1-hydroxy- and 1,4-dihydroxyanthraquinone, their magnesium chelate complexes, and a series of simpler complexes as the acetylacetonates of some divalent metals. Complete vibrational assignment are proposed for anthraquinone-9,10, the two hydroxylated and deureroxylated derivatives and their magnesium complexes. The substitution of {sup 26}Mg in place of {sup 24}Mg in these complexes enabled us to assign the Mg-O vibrations; their number corresponds to a hexa-coordinated metal in the acetylacetonate case and to a tetra-coordinated structure in the anthraquinone-olates complexes. The position of the ν C=0 and ν C-0 vibrations bands in the complexes shows that the bonds in the chelated ring of Mg(1-O-AQ){sub 2} retains their single and double bond characteristic whereas in the CMg(1,4-O{sub 2},-AQ){sub n} a resonating structure appears in the ring. The study of the IR and R spectra of the complexes enabled a tetrahedral structure to be proposed for the oxygens around the magnesium. Finally it was noted that the Mg-O bonds possessed a high degree of covalent character. (author) [French] La luteoskyrine et la rugulosine, deux pigments jaunes de structure de bis-anthraquinones hydroxylees, provoquent des troubles hepatiques graves par la formation des complexes pigment-Mg{sup 2+}-ADN. Dans le but d'eclaircir la structure de ces complexes nous avons etudie, par spectrometrie de vibrations, les systemes-modeles suivants: la 1-hydroxy- et la 1,4-dihydroxyanthraquinones, leurs complexes magnesies et une serie des complexes plus simples, tels que les acetylacetonates. de metaux divalents. Nous avons propose une attribution
Lanzani, Guglielmo; De Silvestri, Sandro
2007-01-01
Vibrational spectroscopy is a powerful investigation tool for a wide class of materials covering diverse areas in physics, chemistry and biology. The continuous development in the laser field regarding ultrashort pulse generation has led to the possibility of producing light pulses that can follow vibrational motion coupled to the electronic transitions in molecules and solids in real time. Aimed at researchers and graduate students using vibrational spectroscopy, this book provides both introductory chapters as well as more advanced contents reporting on recent progress. It also provides a good starting point for scientists seeking a sound introduction to ultrafast optics and spectroscopic techniques.
Melzer, J
1976-01-01
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...
Directory of Open Access Journals (Sweden)
E. O. Zaitsev
2016-01-01
Full Text Available The objective of this paper is development and experimental verification special software of spectral analysis. Spectral analysis use of controlled vibrations objects. Spectral analysis of vibration based on use maximum-entropy autoregressive method of spectral analysis by the Berg algorithm. For measured signals use preliminary analysis based on regression analysis. This analysis of the signal enables to eliminate uninformative parameters such as – the noise and the trend. For preliminary analysis developed special software tools. Non-contact measurement of mechanical vibrations parameters rotating diffusely-reflecting surfaces used in circumstances where the use of contact sensors difficult or impossible for a number of reasons, including lack of access to the object, the small size of the controlled area controlled portion has a high temperature or is affected by strong electromagnetic fields. For control use offered laser measuring system. This measuring system overcomes the shortcomings interference or Doppler optical measuring systems. Such as measure the large amplitude and inharmonious vibration. On the basis of the proposed methods developed special software tools for use measuring laser system. LabVIEW using for developed special software. Experimental research of the proposed method of vibration signals processing is checked in the analysis of the diagnostic information obtained by measuring the vibration system grinding diamond wheel cold solid tungsten-containing alloy TK8. A result of work special software tools was complex spectrum obtained «purified» from non-informative parameters. Spectrum of the signal corresponding to the vibration process observed object.
Directory of Open Access Journals (Sweden)
A Safrangian
2017-05-01
Full Text Available Introduction Vibrations include a wide range of engineering sciences and discuss from different aspects. One of the aspects is related to various types of engines vibrations, which are often used as power sources in agriculture. The created vibrations can cause lack of comfort and reduce effective work and have bad influence on the health and safety. One of the important parameters of the diesel engine that has the ability to create vibration and knocking is the type of fuel. In this study, the effects of different blends of biodiesel, bioethanol and diesel on the engine vibration were investigated. As a result, a blend of fuels such as synthetic fuel that creates less vibration engine can be identified and introduced. Materials and Methods In this study, canola oil and methanol alcohol with purity of 99.99% and the molar ratio of 6:1 and sodium hydroxide catalyst with 1% by weight of oil were used for biodiesel production. Reactor configurations include: maintaining the temperature at 50 ° C, the reaction time of 5 minutes and the intensity of mixing (8000 rpm, and pump flow, 0.83 liters per minute. A Massey Ferguson (MF 285 tractor with single differential (2WD, built in 2012 at Tractor factory of Iran was used for the experiment. To measure the engine vibration signals, an oscillator with model of VM120 British MONITRAN was used. Vibration signals were measured at three levels of engine speed (2000, 1600, 1000 rpm in three directions (X, Y, Z. The analysis performed by two methods in this study: statistical data analysis and data analysis using Adaptive neuro-fuzzy inference system (ANFIS. Statistical analysis of data: a factorial experiment of 10×3 based on completely randomized design with three replications was used in each direction of X, Y and Z that conducted separately. Data were compiled and analyzed by SPSS 19 software. Ten levels of fuel were including of biodiesel (5, 15 and 25% and bioethanol (2, 4 and 6%, and diesel fuel. Data
Gray bootstrap method for estimating frequency-varying random vibration signals with small samples
Directory of Open Access Journals (Sweden)
Wang Yanqing
2014-04-01
Full Text Available During environment testing, the estimation of random vibration signals (RVS is an important technique for the airborne platform safety and reliability. However, the available methods including extreme value envelope method (EVEM, statistical tolerances method (STM and improved statistical tolerance method (ISTM require large samples and typical probability distribution. Moreover, the frequency-varying characteristic of RVS is usually not taken into account. Gray bootstrap method (GBM is proposed to solve the problem of estimating frequency-varying RVS with small samples. Firstly, the estimated indexes are obtained including the estimated interval, the estimated uncertainty, the estimated value, the estimated error and estimated reliability. In addition, GBM is applied to estimating the single flight testing of certain aircraft. At last, in order to evaluate the estimated performance, GBM is compared with bootstrap method (BM and gray method (GM in testing analysis. The result shows that GBM has superiority for estimating dynamic signals with small samples and estimated reliability is proved to be 100% at the given confidence level.
Rong, Bao; Rui, Xiaoting; Lu, Kun; Tao, Ling; Wang, Guoping; Ni, Xiaojun
2018-05-01
In this paper, an efficient method of dynamics modeling and vibration control design of a linear hybrid multibody system (MS) is studied based on the transfer matrix method. The natural vibration characteristics of a linear hybrid MS are solved by using low-order transfer equations. Then, by constructing the brand-new body dynamics equation, augmented operator and augmented eigenvector, the orthogonality of augmented eigenvector of a linear hybrid MS is satisfied, and its state space model expressed in each independent model space is obtained easily. According to this dynamics model, a robust independent modal space-fuzzy controller is designed for vibration control of a general MS, and the genetic optimization of some critical control parameters of fuzzy tuners is also presented. Two illustrative examples are performed, which results show that this method is computationally efficient and with perfect control performance.
Free Vibration Characteristics of Cylindrical Shells Using a Wave Propagation Method
Directory of Open Access Journals (Sweden)
A. Ghoshal
2001-01-01
Full Text Available In the present paper, concept of a periodic structure is used to study the characteristics of the natural frequencies of a complete unstiffened cylindrical shell. A segment of the shell between two consecutive nodal points is chosen to be a periodic structural element. The present effort is to modify Mead and Bardell's approach to study the free vibration characteristics of unstiffened cylindrical shell. The Love-Timoshenko formulation for the strain energy is used in conjunction with Hamilton's principle to compute the natural propagation constants for two shell geometries and different circumferential nodal patterns employing Floquet's principle. The natural frequencies were obtained using Sengupta's method and were compared with those obtained from classical Arnold-Warburton's method. The results from the wave propagation method were found to compare identically with the classical methods, since both the methods lead to the exact solution of the same problem. Thus consideration of the shell segment between two consecutive nodal points as a periodic structure is validated. The variations of the phase constants at the lower bounding frequency for the first propagation band for different nodal patterns have been computed. The method is highly computationally efficient.
Reduction method for residual stress of welded joint using harmonic vibrational load
International Nuclear Information System (INIS)
Aoki, Shigeru; Nishimura, Tadashi; Hiroi, Tetsumaro; Hirai, Seiji
2007-01-01
Welding is widely used for construction of many structures. Since welding is a process using locally given heat, residual stress is generated near the bead. Tensile residual stress degrades fatigue strength. Some reduction methods of residual stress have been presented and, for example, heat treatment and shot peening are practically used. However, those methods need special tools and are time consuming. In this paper, a new method for reduction of residual stress using harmonic vibrational load during welding is proposed. The proposed method is examined experimentally for some conditions. Two thin plates are supported on the supporting device and butt-welded using an automatic CO 2 gas shielded arc welding machine. Residual stress in the direction of the bead is measured by using a paralleled beam X-ray diffractometer with scintillation counter after removing quenched scale chemically. First, the welding of rolled steel for general structure for some excitation frequencies is examined. Specimens are welded along the groove on both sides. For all frequencies, tensile residual stress near the bead is significantly reduced. Second, welding of the specimen made of high tensile strength steel is examined. In this case, tensile residual stress near the bead is also reduced. Finally, the proposed method is examined by an analytical method. An analytical model which consists of mass and preloaded springs with elasto-plastic characteristic is used. Reduction of residual stress is demonstrated using this model
International Nuclear Information System (INIS)
Avila, Gustavo; Carrington, Tucker
2015-01-01
In this paper, we improve the collocation method for computing vibrational spectra that was presented in Avila and Carrington, Jr. [J. Chem. Phys. 139, 134114 (2013)]. Using an iterative eigensolver, energy levels and wavefunctions are determined from values of the potential on a Smolyak grid. The kinetic energy matrix-vector product is evaluated by transforming a vector labelled with (nondirect product) grid indices to a vector labelled by (nondirect product) basis indices. Both the transformation and application of the kinetic energy operator (KEO) scale favorably. Collocation facilitates dealing with complicated KEOs because it obviates the need to calculate integrals of coordinate dependent coefficients of differential operators. The ideas are tested by computing energy levels of HONO using a KEO in bond coordinates
Approximations to the Probability of Failure in Random Vibration by Integral Equation Methods
DEFF Research Database (Denmark)
Nielsen, Søren R.K.; Sørensen, John Dalsgaard
Close approximations to the first passage probability of failure in random vibration can be obtained by integral equation methods. A simple relation exists between the first passage probability density function and the distribution function for the time interval spent below a barrier before...... passage probability density. The results of the theory agree well with simulation results for narrow banded processes dominated by a single frequency, as well as for bimodal processes with 2 dominating frequencies in the structural response....... outcrossing. An integral equation for the probability density function of the time interval is formulated, and adequate approximations for the kernel are suggested. The kernel approximation results in approximate solutions for the probability density function of the time interval, and hence for the first...
Directory of Open Access Journals (Sweden)
Zhiqiang Shen
2012-01-01
Full Text Available Deformation of partially composite beams under distributed loading and free vibrations of partially composite beams under various boundary conditions are examined in this paper. The weak-form quadrature element method, which is characterized by direct evaluation of the integrals involved in the variational description of a problem, is used. One quadrature element is normally sufficient for a partially composite beam regardless of the magnitude of the shear connection stiffness. The number of integration points in a quadrature element is adjustable in accordance with convergence requirement. Results are compared with those of various finite element formulations. It is shown that the weak form quadrature element solution for partially composite beams is free of slip locking, and high computational accuracy is achieved with smaller number of degrees of freedom. Besides, it is found that longitudinal inertia of motion cannot be simply neglected in assessment of dynamic behavior of partially composite beams.
Petrenko, Taras; Rauhut, Guntram
2017-03-01
Vibrational configuration interaction theory is a common method for calculating vibrational levels and associated IR and Raman spectra of small and medium-sized molecules. When combined with appropriate configuration selection procedures, the method allows the treatment of configuration spaces with up to 1010 configurations. In general, this approach pursues the construction of the eigenstates with significant contributions of physically relevant configurations. The corresponding eigenfunctions are evaluated in the subspace of selected configurations. However, it can easily reach the dimension which is not tractable for conventional eigenvalue solvers. Although Davidson and Lanczos methods are the methods of choice for calculating exterior eigenvalues, they usually fall into stagnation when applied to interior states. The latter are commonly treated by the Jacobi-Davidson method. This approach in conjunction with matrix factorization for solving the correction equation (CE) is prohibitive for larger problems, and it has limited efficiency if the solution of the CE is based on Krylov's subspace algorithms. We propose an iterative subspace method that targets the eigenvectors with significant contributions to a given reference vector and is based on the optimality condition for the residual norm corresponding to the error in the solution vector. The subspace extraction and expansion are modified according to these principles which allow very efficient calculation of interior vibrational states with a strong multireference character in different vibrational structure problems. The convergence behavior of the method and its performance in comparison with the aforementioned algorithms are investigated in a set of benchmark calculations.
Energy Technology Data Exchange (ETDEWEB)
Balci, Murat [Dept. of Mechanical Engineering, Bayburt University, Bayburt (Turkmenistan); Gundogdu, Omer [Dept. of Mechanical Engineering, Ataturk University, Erzurum (Turkmenistan)
2017-01-15
In this study, estimation of some physical properties of a laminated composite plate was conducted via the inverse vibration problem. Laminated composite plate was modelled and simulated to obtain vibration responses for different length-to-thickness ratio in ANSYS. Furthermore, a numerical finite element model was developed for the laminated composite utilizing the Kirchhoff plate theory and programmed in MATLAB for simulations. Optimizing the difference between these two vibration responses, inverse vibration problem was solved to obtain some of the physical properties of the laminated composite using genetic algorithms. The estimated parameters are compared with the theoretical results, and a very good correspondence was observed.
International Nuclear Information System (INIS)
Balci, Murat; Gundogdu, Omer
2017-01-01
In this study, estimation of some physical properties of a laminated composite plate was conducted via the inverse vibration problem. Laminated composite plate was modelled and simulated to obtain vibration responses for different length-to-thickness ratio in ANSYS. Furthermore, a numerical finite element model was developed for the laminated composite utilizing the Kirchhoff plate theory and programmed in MATLAB for simulations. Optimizing the difference between these two vibration responses, inverse vibration problem was solved to obtain some of the physical properties of the laminated composite using genetic algorithms. The estimated parameters are compared with the theoretical results, and a very good correspondence was observed
Hertrampf, A; Sousa, R M; Menezes, J C; Herdling, T
2016-05-30
Quality control (QC) in the pharmaceutical industry is a key activity in ensuring medicines have the required quality, safety and efficacy for their intended use. QC departments at pharmaceutical companies are responsible for all release testing of final products but also all incoming raw materials. Near-infrared spectroscopy (NIRS) and Raman spectroscopy are important techniques for fast and accurate identification and qualification of pharmaceutical samples. Tablets containing two different active pharmaceutical ingredients (API) [bisoprolol, hydrochlorothiazide] in different commercially available dosages were analysed using Raman- and NIR Spectroscopy. The goal was to define multivariate models based on each vibrational spectroscopy to discriminate between different dosages (identity) and predict their dosage (semi-quantitative). Furthermore the combination of spectroscopic techniques was investigated. Therefore, two different multiblock techniques based on PLS have been applied: multiblock PLS (MB-PLS) and sequential-orthogonalised PLS (SO-PLS). NIRS showed better results compared to Raman spectroscopy for both identification and quantitation. The multiblock techniques investigated showed that each spectroscopy contains information not present or captured with the other spectroscopic technique, thus demonstrating that there is a potential benefit in their combined use for both identification and quantitation purposes. Copyright © 2016 Elsevier B.V. All rights reserved.
International Nuclear Information System (INIS)
Granger, S.; Perotin, L.
1997-01-01
Maintaining the PWR components under reliable operating conditions requires a complex design to prevent various damaging processes, including fatigue and wear problems due to flow-induced vibration. In many practical situations, it is difficult, if not impossible, to perform direct measurements or calculations of the external forces acting on vibrating structures. Instead, vibrational responses can often be conveniently measured. This paper presents an inverse method for estimating a distributed random excitation from the measurement of the structural response at a number of discrete points. This paper is devoted to the presentation of the theoretical development. The force identification method is based on a modal model for the structure and a spatial orthonormal decomposition of the excitation field. The estimation of the Fourier coefficients of this orthonormal expansion is presented. As this problem turns out to be ill-posed, a regularization process is introduced. The minimization problem associated to this process is then formulated and its solutions is developed. (author)
International Nuclear Information System (INIS)
Nieradka, K.; MaloziePc, G.; Kopiec, D.; Gotszalk, T.; Grabiec, P.; Janus, P.; Sierakowski, A.
2011-01-01
Here we present an extension of optical beam deflection (OBD) method for measuring displacement and vibrations of an array of microcantilevers. Instead of focusing on the cantilever, the optical beam is either focused above or below the cantilever array, or focused only in the axis parallel to the cantilevers length, allowing a wide optical line to span multiple cantilevers in the array. Each cantilever reflects a part of the incident beam, which is then directed onto a photodiode array detector in a manner allowing distinguishing between individual beams. Each part of reflected beam behaves like a single beam of roughly the same divergence angle in the bending sensing axis as the incident beam. Since sensitivity of the OBD method depends on the divergence angle of deflected beam, high sensitivity is preserved in proposed expanded beam deflection (EBD) method. At the detector, each spot's position is measured at the same time, without time multiplexing of light sources. This provides real simultaneous readout of entire array, unavailable in most of competitive methods, and thus increases time resolution of the measurement. Expanded beam can also span another line of cantilevers allowing monitoring of specially designed two-dimensional arrays. In this paper, we present first results of application of EBD method to cantilever sensors. We show how thermal noise resolution can be easily achieved and combined with thermal noise based resonance frequency measurement.
Directory of Open Access Journals (Sweden)
Anatoliy Alexandrovich Bogoyavlenskiy
2017-01-01
Full Text Available On the basis of system approach the structure of the aviation activity areas on air transport related to monitoring and measurements of vibration parameters is presented.The technology analysis of laboratory tests of the onboard equipment control of vibration parameters is carried out. The issues related to ensuring the unity of measurements of vibration parameters are researched and summarized.While dealing with the works on metrological certification described in the article, the risks arising from aviation activity on air transport are taken into account. The certification methods of measuring channels of vibration parametersused on stands for testing GTE at the repairing of aircraft engines are developed. The methods are implemented when con- ducting initial and periodic certifications of test benches for twelve types of aircraft GTE in repair organizations. The reliability of the results of the conducted research due to the fact that they were carried out with the use of certified measure- ment equipment, included in the State register of measuring instruments. The research is conducted for a sufficiently high statistical confidence level with the boundaries 0.95. The studies have shown that running on air transport measurements of vibration parameters are metrologically se- cured, the unity of measurements and their traceability from the national primary reference to special measuring instru- ments, test equipment, and onboard controls of the aircraft is maintained.
Directory of Open Access Journals (Sweden)
Ronghui ZHENG
2017-12-01
Full Text Available A control method for Multi-Input Multi-Output (MIMO non-Gaussian random vibration test with cross spectra consideration is proposed in the paper. The aim of the proposed control method is to replicate the specified references composed of auto spectral densities, cross spectral densities and kurtoses on the test article in the laboratory. It is found that the cross spectral densities will bring intractable coupling problems and induce difficulty for the control of the multi-output kurtoses. Hence, a sequential phase modification method is put forward to solve the coupling problems in multi-input multi-output non-Gaussian random vibration test. To achieve the specified responses, an improved zero memory nonlinear transformation is utilized first to modify the Fourier phases of the signals with sequential phase modification method to obtain one frame reference response signals which satisfy the reference spectra and reference kurtoses. Then, an inverse system method is used in frequency domain to obtain the continuous stationary drive signals. At the same time, the matrix power control algorithm is utilized to control the spectra and kurtoses of the response signals further. At the end of the paper, a simulation example with a cantilever beam and a vibration shaker test are implemented and the results support the proposed method very well. Keywords: Cross spectra, Kurtosis control, Multi-input multi-output, Non-Gaussian, Random vibration test
Fiber optic spectroscopic digital imaging sensor and method for flame properties monitoring
Zelepouga, Serguei A [Hoffman Estates, IL; Rue, David M [Chicago, IL; Saveliev, Alexei V [Chicago, IL
2011-03-15
A system for real-time monitoring of flame properties in combustors and gasifiers which includes an imaging fiber optic bundle having a light receiving end and a light output end and a spectroscopic imaging system operably connected with the light output end of the imaging fiber optic bundle. Focusing of the light received by the light receiving end of the imaging fiber optic bundle by a wall disposed between the light receiving end of the fiber optic bundle and a light source, which wall forms a pinhole opening aligned with the light receiving end.
Application of spectroscopic methods to the study of ionizing radiation effects in polymers
International Nuclear Information System (INIS)
Jimenez P, G.
1995-01-01
In general the interaction of ionizing radiation with polymers generates physic-chemical changes. Aiming to quantity these changes, three spectroscopic analytical techniques were used (UV, IR and EPR) and the chemical corrosion technique was used for three DSTN (CR39, Lexan and Makrofol) which were exposed to two radiation types: electrons and gammas. The effects of radiation are compared. Also a correlation between the UV and Vg results in function of dose is presented. The possible causes of the increase in chemical corrosion are discussed. (Author)
Fuzzy norm method for evaluating random vibration of airborne platform from limited PSD data
Directory of Open Access Journals (Sweden)
Wang Zhongyu
2014-12-01
Full Text Available For random vibration of airborne platform, the accurate evaluation is a key indicator to ensure normal operation of airborne equipment in flight. However, only limited power spectral density (PSD data can be obtained at the stage of flight test. Thus, those conventional evaluation methods cannot be employed when the distribution characteristics and priori information are unknown. In this paper, the fuzzy norm method (FNM is proposed which combines the advantages of fuzzy theory and norm theory. The proposed method can deeply dig system information from limited data, which probability distribution is not taken into account. Firstly, the FNM is employed to evaluate variable interval and expanded uncertainty from limited PSD data, and the performance of FNM is demonstrated by confidence level, reliability and computing accuracy of expanded uncertainty. In addition, the optimal fuzzy parameters are discussed to meet the requirements of aviation standards and metrological practice. Finally, computer simulation is used to prove the adaptability of FNM. Compared with statistical methods, FNM has superiority for evaluating expanded uncertainty from limited data. The results show that the reliability of calculation and evaluation is superior to 95%.
Vibration-Based Adaptive Novelty Detection Method for Monitoring Faults in a Kinematic Chain
Directory of Open Access Journals (Sweden)
Jesus Adolfo Cariño-Corrales
2016-01-01
Full Text Available This paper presents an adaptive novelty detection methodology applied to a kinematic chain for the monitoring of faults. The proposed approach has the premise that only information of the healthy operation of the machine is initially available and fault scenarios will eventually develop. This approach aims to cover some of the challenges presented when condition monitoring is applied under a continuous learning framework. The structure of the method is divided into two recursive stages: first, an offline stage for initialization and retraining of the feature reduction and novelty detection modules and, second, an online monitoring stage to continuously assess the condition of the machine. Contrary to classical static feature reduction approaches, the proposed method reformulates the features by employing first a Laplacian Score ranking and then the Fisher Score ranking for retraining. The proposed methodology is validated experimentally by monitoring the vibration measurements of a kinematic chain driven by an induction motor. Two faults are induced in the motor to validate the method performance to detect anomalies and adapt the feature reduction and novelty detection modules to the new information. The obtained results show the advantages of employing an adaptive approach for novelty detection and feature reduction making the proposed method suitable for industrial machinery diagnosis applications.
Energy Technology Data Exchange (ETDEWEB)
Clabo, D.A. Jr.
1987-04-01
Inclusion of the anharmonicity normal mode vibrations (i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface) is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules.
International Nuclear Information System (INIS)
Clabo, D.A. Jr.
1987-04-01
Inclusion of the anharmonicity normal mode vibrations [i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface] is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules
Cao, Hongrui; Niu, Linkai; He, Zhengjia
2012-01-01
Bearing defects are one of the most important mechanical sources for vibration and noise generation in machine tool spindles. In this study, an integrated finite element (FE) model is proposed to predict the vibration responses of a spindle bearing system with localized bearing defects and then the sensor placement for better detection of bearing faults is optimized. A nonlinear bearing model is developed based on Jones' bearing theory, while the drawbar, shaft and housing are modeled as Timoshenko's beam. The bearing model is then integrated into the FE model of drawbar/shaft/housing by assembling equations of motion. The Newmark time integration method is used to solve the vibration responses numerically. The FE model of the spindle-bearing system was verified by conducting dynamic tests. Then, the localized bearing defects were modeled and vibration responses generated by the outer ring defect were simulated as an illustration. The optimization scheme of the sensor placement was carried out on the test spindle. The results proved that, the optimal sensor placement depends on the vibration modes under different boundary conditions and the transfer path between the excitation and the response. PMID:23012514
Czech Academy of Sciences Publication Activity Database
Li, X.; Hopmann, K. H.; Hudecová, Jana; Isaksson, J.; Novotná, J.; Stensen, W.; Andrushchenko, Valery; Urbanová, M.; Svendsen, J. S.; Bouř, Petr; Ruud, K.
2013-01-01
Roč. 117, č. 8 (2013), s. 1721-1736 ISSN 1089-5639 R&D Projects: GA MŠk(CZ) LH11033; GA ČR GAP208/10/0559; GA ČR GAP208/11/0105 Grant - others:Rada Programu interní podpory projektů mezinárodní spolupráce AV ČR(CZ) M200550902 Institutional support: RVO:61388963 Keywords : density-functional theory * Raman optical activity * vibrational circular dichroism * residual dipolar couplings * crystal structure Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.775, year: 2013
Multi-sensor information fusion method for vibration fault diagnosis of rolling bearing
Jiao, Jing; Yue, Jianhai; Pei, Di
2017-10-01
Bearing is a key element in high-speed electric multiple unit (EMU) and any defect of it can cause huge malfunctioning of EMU under high operation speed. This paper presents a new method for bearing fault diagnosis based on least square support vector machine (LS-SVM) in feature-level fusion and Dempster-Shafer (D-S) evidence theory in decision-level fusion which were used to solve the problems about low detection accuracy, difficulty in extracting sensitive characteristics and unstable diagnosis system of single-sensor in rolling bearing fault diagnosis. Wavelet de-nosing technique was used for removing the signal noises. LS-SVM was used to make pattern recognition of the bearing vibration signal, and then fusion process was made according to the D-S evidence theory, so as to realize recognition of bearing fault. The results indicated that the data fusion method improved the performance of the intelligent approach in rolling bearing fault detection significantly. Moreover, the results showed that this method can efficiently improve the accuracy of fault diagnosis.
Toossi, Mostafa; Weisenburger, Richard; Hashemi-Kia, Mostafa
1993-01-01
This paper presents a summary of some of the work performed by McDonnell Douglas Helicopter Company under NASA Langley-sponsored rotorcraft structural dynamics program known as DAMVIBS (Design Analysis Methods for VIBrationS). A set of guidelines which is applicable to dynamic modeling, analysis, testing, and correlation of both helicopter airframes and a large variety of structural finite element models is presented. Utilization of these guidelines and the key features of their applications to vibration modeling of helicopter airframes are discussed. Correlation studies with the test data, together with the development and applications of a set of efficient finite element model checkout procedures, are demonstrated on a large helicopter airframe finite element model. Finally, the lessons learned and the benefits resulting from this program are summarized.
Kuruvilla, Tintu K.; Prasana, Johanan Christian; Muthu, S.; George, Jacob
2018-04-01
The spectroscopic properties of 4-(2-chlorophenyl)-2-ethyl-9-methyl-6H-thieno [3,2-f] [1,2,4] triazolo [4,3-a] [1,4] diazepine were investigated in the present study using FT-IR and FT-Raman techniques. The results obtained were compared with quantum mechanical methods, as it serves as an important tool in interpreting and predicting vibrational spectra. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and Raman scattering were calculated using density functional theory B3LYP method with 6-311++g (d,p) basis set. All the experimental results were in line with the theoretical data. The molecular electrostatic potential (MEP) and HOMO LUMO energies of the title compound were accounted. The results indicated that the title compound has a lower softness value (0.27) and high electrophilicity index (4.98) hence describing its biological activity. Further, natural bond orbital was also analyzed as part of the work. Fukui functions were calculated in order to explain the chemical selectivity or the reactivity site in 4-(2-chlorophenyl)-2-ethyl-9-methyl-6H-thieno [3,2-f] [1,2,4] triazolo [4,3-a] [1,4] diazepine. The thermodynamic properties of the title compound were closely examined at different temperatures. It revealed the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. The paper further explains that the title compound can act as good antidepressant through molecular docking studies.
Yu, Zhi-wu; Mao, Jian-feng; Guo, Feng-qi; Guo, Wei
2016-03-01
Rail irregularity is one of the main sources causing train-bridge random vibration. A new random vibration theory for the coupled train-bridge systems is proposed in this paper. First, number theory method (NTM) with 2N-dimensional vectors for the stochastic harmonic function (SHF) of rail irregularity power spectrum density was adopted to determine the representative points of spatial frequencies and phases to generate the random rail irregularity samples, and the non-stationary rail irregularity samples were modulated with the slowly varying function. Second, the probability density evolution method (PDEM) was employed to calculate the random dynamic vibration of the three-dimensional (3D) train-bridge system by a program compiled on the MATLAB® software platform. Eventually, the Newmark-β integration method and double edge difference method of total variation diminishing (TVD) format were adopted to obtain the mean value curve, the standard deviation curve and the time-history probability density information of responses. A case study was presented in which the ICE-3 train travels on a three-span simply-supported high-speed railway bridge with excitation of random rail irregularity. The results showed that compared to the Monte Carlo simulation, the PDEM has higher computational efficiency for the same accuracy, i.e., an improvement by 1-2 orders of magnitude. Additionally, the influences of rail irregularity and train speed on the random vibration of the coupled train-bridge system were discussed.
Koprowski, Robert; Ambrósio, Renato
2015-11-01
One of the current methods for measuring intraocular pressure is the air-puff method. A tonometer which uses this method is the Corvis device. With the ultra-high-speed (UHS) Scheimpflug camera, it is also possible to observe corneal deformation during measurement. The use of modern image analysis and processing methods allows for analysis of higher harmonics of corneal deflection above 100 Hz. 493 eyes of healthy subjects and 279 eyes of patients with keratoconus were used in the measurements. For each eye, 140 corneal deformation images were recorded during intraocular pressure measurement. Each image was recorded every 230 µs and had a resolution of 200 × 576 pixels. A new, original algorithm for image analysis and processing has been proposed. It enables to separate the eyeball reaction as well as low-frequency and high-frequency corneal deformations from the eye response to an air puff. Furthermore, a method for classification of healthy subjects and patients with keratoconus based on decision trees has been proposed. The obtained results confirm the possibility to distinguish between patients with keratoconus and healthy subjects. The features used in this classification are directly related to corneal vibrations. They are only available in the proposed software and provide specificity of 98%, sensitivity-85%, and accuracy-92%. This confirms the usefulness of the proposed method in this type of classification that uses corneal vibrations during intraocular pressure measurement with the Corvis tonometer. With the new proposed algorithm for image analysis and processing allowing for the separation of individual features from a corneal deformation image, it is possible to: automatically measure corneal vibrations in a few characteristic points of the cornea, obtain fully repeatable measurement of vibrations for the same registered sequence of images and measure vibration parameters for large inter-individual variability in patients. Copyright © 2015 Elsevier
Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.
Uma Maheswari, J; Muthu, S; Sundius, Tom
2014-04-05
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.
Yisak, Hagos; Redi-Abshiro, Mesfin; Chandravanshi, Bhagwan Singh
2018-05-11
There is no fluorescence spectroscopic method for the determination of trigonelline and theobromine in green coffee beans. Therefore, the objective of this study was to develop a new fluorescence spectroscopic method to determine the alkaloids simultaneously in the aqueous extract of green coffee beans. The calibration curves were linear in the range 2-6, 1-6, 1-5 mg/L for caffeine, theobromine and trigonelline, respectively, with R 2 ≥ 0.9987. The limit of detection and limit of quantification were 2, 6 and 7 µg/L and 40, 20 and 20 µg/L for caffeine, theobromine and trigonelline, respectively. Caffeine and trigonelline exhibited well separated fluorescence excitation spectra and therefore the two alkaloids were selectively quantified in the aqueous extract of green coffee. While theobromine showed overlapping fluorescence excitation spectra with caffeine and hence theobromine could not be determined in the aqueous extract of green coffee beans. The amount of caffeine and trigonelline in the three samples of green coffee beans were found to be 0.95-1.10 and 1.00-1.10% (w/w), respectively. The relative standard deviations (RSD ≤ 4%) of the method for the three compounds of interest were of very good. The accuracy of the developed analytical method was evaluated by spiking standard caffeine and trigonelline to green coffee beans and the average recoveries were 99 ± 2% for both the alkaloids. A fast, sensitive and reliable fluorescence method for the simultaneous determination of caffeine and trigonelline in the aqueous extract of green coffee beans was developed and validated. The developed method reflected an effective performance to the direct determination of the two alkaloids in the aqueous extract of green coffee beans.
CFD Simulation of Vortex Induced Vibration for FRP Composite Riser with Different Modeling Methods
Directory of Open Access Journals (Sweden)
Chunguang Wang
2018-04-01
Full Text Available Steel risers are widely used in offshore oil and gas industry. However, the production capacity and depths are limited due to their extreme weight and poor fatigue and corrosion resistance. Nowadays, it is confirmed that fiber reinforced polymer (FRP composite risers have apparent advantages over steel risers. However, the study of vortex induced vibration (VIV for composite risers is rarely involved. Three different risers (one steel riser and two composite risers were compared for their VIV characteristics. The effects of 2D and 3D models and fluid–structure interaction (FSI were considered. The models of composite risers are established by effective modulus method (EMM and layered-structure method (LSM. It is found that 2D model are only suitable for ideal condition, while, for real situation, 3D model with FSI has to be considered. The results show that the displacements of the FRP composite risers are significantly larger than those of the steel riser, while the stresses are reversed. In addition, the distributions of the displacements and stresses depend on the geometries, material properties, top-tension force, constraints, etc. In addition, it is obvious that EMM are suitable to study the global working condition while LSM can be utilized to obtain the results in every single composite layer.
Ganguli, R.
2002-11-01
An aeroelastic analysis based on finite elements in space and time is used to model the helicopter rotor in forward flight. The rotor blade is represented as an elastic cantilever beam undergoing flap and lag bending, elastic torsion and axial deformations. The objective of the improved design is to reduce vibratory loads at the rotor hub that are the main source of helicopter vibration. Constraints are imposed on aeroelastic stability, and move limits are imposed on the blade elastic stiffness design variables. Using the aeroelastic analysis, response surface approximations are constructed for the objective function (vibratory hub loads). It is found that second order polynomial response surfaces constructed using the central composite design of the theory of design of experiments adequately represents the aeroelastic model in the vicinity of the baseline design. Optimization results show a reduction in the objective function of about 30 per cent. A key accomplishment of this paper is the decoupling of the analysis problem and the optimization problems using response surface methods, which should encourage the use of optimization methods by the helicopter industry.
Acute Effect of Lower-Body Vibration as a Recovery Method After Fatiguing Exercise
Directory of Open Access Journals (Sweden)
Svetlana Nepocatych
2015-09-01
Full Text Available The purpose of this study was to compare three recovery methods: control (CON, lower-body vibration (LBV and LBV+ local muscle cooling (LBVC on lower-body performance, perceived recovery, and muscle soreness. Physically active male volunteers (n=8 in a repeated-measures, counterbalanced design, completed three sets of squats to fatigue, each recovery treatment, and two Wingate Anaerobic Tests. Rating of perceived exertion (RPE, and heart rate (HR were measured after fatiguing exercise, recovery treatment and Wingate Anaerobic tests. Peak and mean power, fatigue index, Delayed Onset Muscle Soreness (DOMS, and comfort levels were compared between each treatment. In Wingate 1, no significant differences (p=0.42 were found among CON, LBV, or LBVC regarding peak power (1119±239, 1097±225, and 1146±260 W, respectively, mean power (p=0.32, or fatigue index (p=0.47. In Wingate 2, no significant (p=0.17 differences were found among CON, LBV, or LBVC regarding peak power (1042±228, 1078±233, and 1110±268 W, respectively, mean power (p=0.38, or fatigue index (p=0.15. A significantly better (p=0.01 perceived recovery was observed after LBV (6±1 and LBVC (6±1 compared to CON (4±1. The study findings support psychological but not performance enhancing benefits after the use of LBV and LBVC as recovery methods.
International Nuclear Information System (INIS)
Kann, Frank van; Winterflood, John
2005-01-01
A simple but powerful method is presented for calibrating geophones, seismometers, and other inertial vibration sensors, including passive accelerometers. The method requires no cumbersome or expensive fixtures such as shaker platforms and can be performed using a standard instrument commonly available in the field. An absolute calibration is obtained using the reciprocity property of the device, based on the standard mathematical model for such inertial sensors. It requires only simple electrical measurement of the impedance of the sensor as a function of frequency to determine the parameters of the model and hence the sensitivity function. The method is particularly convenient if one of these parameters, namely the suspended mass is known. In this case, no additional mechanical apparatus is required and only a single set of impedance measurements yields the desired calibration function. Moreover, this measurement can be made with the device in situ. However, the novel and most powerful aspect of the method is its ability to accurately determine the effective suspended mass. For this, the impedance measurement is made with the device hanging from a simple spring or flexible cord (depending on the orientation of its sensitive axis). To complete the calibration, the device is weighed to determine its total mass. All the required calibration parameters, including the suspended mass, are then determined from a least-squares fit to the impedance as a function of frequency. A demonstration using both a 4.5 Hz geophone and a 1 Hz seismometer shows that the method can yield accurate absolute calibrations with an error of 0.1% or better, assuming no a priori knowledge of any parameters
Handbook Of Noise And Vibration
International Nuclear Information System (INIS)
1995-12-01
This book is about noise and vibration. The first chapter has explanations of noise such as basic of sound, influence of noise, assessment of noise, measurement of prevention of noise and technology, case of noise measurement and soundproof. The second chapter describes vibration with outline, theory of vibration, interpretation of vibration, measurement for reduction of vibration, case of design of protection against vibration. It deals with related regulation and method of measurement.
Bujalowski, Wlodzimierz; Jezewska, Maria J
2011-01-01
Analysis of thermodynamically rigorous binding isotherms provides fundamental information about the energetics of the ligand-macromolecule interactions and often an invaluable insight about the structure of the formed complexes. The Macromolecular Competition Titration (MCT) method enables one to quantitatively obtain interaction parameters of protein-nucleic acid interactions, which may not be available by other methods, particularly for the unmodified long polymer lattices and specific nucleic acid substrates, if the binding is not accompanied by adequate spectroscopic signal changes. The method can be applied using different fluorescent nucleic acids or fluorophores, although the etheno-derivatives of nucleic acid are especially suitable as they are relatively easy to prepare, have significant blue fluorescence, their excitation band lies far from the protein absorption spectrum, and the modification eliminates the possibility of base pairing with other nucleic acids. The MCT method is not limited to the specific size of the reference nucleic acid. Particularly, a simple analysis of the competition titration experiments is described in which the fluorescent, short fragment of nucleic acid, spanning the exact site-size of the protein-nucleic acid complex, and binding with only a 1:1 stoichiometry to the protein, is used as a reference macromolecule. Although the MCT method is predominantly discussed as applied to studying protein-nucleic acid interactions, it can generally be applied to any ligand-macromolecule system by monitoring the association reaction using the spectroscopic signal originating from the reference macromolecule in the presence of the competing macromolecule, whose interaction parameters with the ligand are to be determined. Copyright Â© 2011 Elsevier Inc. All rights reserved.
Bujalowski, Wlodzimierz; Jezewska, Maria J.
2011-01-01
Analysis of thermodynamically rigorous binding isotherms provides fundamental information about the energetics of the ligand–macromolecule interactions and often an invaluable insight about the structure of the formed complexes. The Macromolecular Competition Titration (MCT) method enables one to quantitatively obtain interaction parameters of protein–nucleic acid interactions, which may not be available by other methods, particularly for the unmodified long polymer lattices and specific nucleic acid substrates, if the binding is not accompanied by adequate spectroscopic signal changes. The method can be applied using different fluorescent nucleic acids or fluorophores, although the etheno-derivatives of nucleic acid are especially suitable as they are relatively easy to prepare, have significant blue fluorescence, their excitation band lies far from the protein absorption spectrum, and the modification eliminates the possibility of base pairing with other nucleic acids. The MCT method is not limited to the specific size of the reference nucleic acid. Particularly, a simple analysis of the competition titration experiments is described in which the fluorescent, short fragment of nucleic acid, spanning the exact site-size of the protein–nucleic acid complex, and binding with only a 1:1 stoichiometry to the protein, is used as a reference macromolecule. Although the MCT method is predominantly discussed as applied to studying protein–nucleic acid interactions, it can generally be applied to any ligand–macromolecule system by monitoring the association reaction using the spectroscopic signal originating from the reference macromolecule in the presence of the competing macromolecule, whose interaction parameters with the ligand are to be determined. PMID:21195223
Ma, Rui; Pan, Hong; Shen, Tao; Li, Peng; Chen, Yanan; Li, Zhenyu; Di, Xiaxia; Wang, Shuqi
2017-08-09
Phytochemical investigation on the methanol extract of Woodwardia unigemmata resulted in the isolation of seven flavonoids, including one new flavonol acylglycoside ( 1 ). The structures of these compounds were elucidated on the basis of extensive spectroscopic analysis and comparison of literature data. The multidrug resistance (MDR) reversing activity was evaluated for the isolated compounds using doxorubicin-resistant K562/A02 cells model. Compound 6 showed comparable MDR reversing effect to verapamil. Furthermore, the interaction between compounds and bovine serum albumin (BSA) was investigated by spectroscopic methods, including steady-state fluorescence, synchronous fluorescence, circular dichroism (CD) spectroscopies, and molecular docking approach. The experimental results indicated that the seven flavonoids bind to BSA by static quenching mechanisms. The negative ΔH and ΔS values indicated that van der Waals interactions and hydrogen bonds contributed in the binding of compounds 2 - 6 to BSA. In the case of compounds 1 and 7 systems, the hydrophobic interactions play a major role. The binding of compounds to BSA causes slight changes in the secondary structure of BSA. There are two binding sites of compound 6 on BSA and site I is the main site according to the molecular docking studies and the site marker competitive binding assay.
Vibration reduction methods and techniques for rotorcraft utilizing on-blade active control, Phase I
National Aeronautics and Space Administration — Rotor blades adapted for vibration control have the added benefit of extended blade and rotor life, as well as improved passenger comfort. Approaches that have been...
Umesh P. Agarwal; Rajai Atalla
2010-01-01
Vibrational spectroscopy is an important tool in modern chemistry. In the past two decades, thanks to significant improvements in instrumentation and the development of new interpretive tools, it has become increasingly important for studies of lignin. This chapter presents the three important instrumental methods-Raman spectroscopy, infrared (IR) spectroscopy, and...
El-Azab, Adel S.; Mary, Y. Sheena; Abdel-Aziz, Alaa A. M.; Miniyar, Pankaj B.; Armaković, Stevan; Armaković, Sanja J.
2018-03-01
The Fourier transform infrared spectra of the compounds 2-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazine (PHOXPY), 2-(5-styryl-1,3,4-oxadiazol-2-yl)pyrazine (STOXPY) and 2-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)pyrazine (FUOXPY) have been recorded and the wavenumbers are computed at the density functional theory level. The assignments of all the fundamental bands of each molecule are made using potential energy distribution. The computed values of dipole moment, polarizability and hyperpolarizability values indicate that the title molecules exhibit NLO properties. The HOMO and LUMO energies demonstrate the chemical stability of the molecules and NBO analysis is made to study the stability of molecules arising from hyper conjugative interactions and charge delocalization. Detailed computational analysis and spectroscopic characterization has been performed for three newly synthesized oxadiazole derivatives. Obtained computational and experimental results have been mutually compared in order to understand the influence of structural parts specific for each derivative. From the MIC determination, MTb H37Rv was found to be sensitive to compounds, PHOXPY, STOXPY and FUOXPY. The results obtained from anti-TB activity are more promising as the compounds were found to be more potent than reference standards, streptomycin and pyrazinamide. Efforts were made in order to predict both global and local reactive properties of the title oxadiazole derivatives, including their sensitivity towards autoxidation mechanism and influence of water. The results obtained from anti-TB activity are more promising for the title compounds. Interaction with representative protein Pterindeaminase inhibitor asricin A was also investigated using the molecular docking procedure. The docked ligands form stable complexes with the receptor ricin A and the docking results suggest that these compounds can be developed as new anti-cancer drugs.
Energy Technology Data Exchange (ETDEWEB)
Geng, Yanquan [The State Key Laboratory of Robotics and Systems, Robotics Institute, Harbin Institute of Technology, Harbin, Heilongjiang 150080 (China); Center for Precision Engineering, Harbin Institute of Technology, Harbin, Heilongjiang 150001 (China); Yan, Yongda, E-mail: yanyongda@hit.edu.cn [The State Key Laboratory of Robotics and Systems, Robotics Institute, Harbin Institute of Technology, Harbin, Heilongjiang 150080 (China); Center for Precision Engineering, Harbin Institute of Technology, Harbin, Heilongjiang 150001 (China); Zhuang, Yun; Hu, Zhenjiang [Center for Precision Engineering, Harbin Institute of Technology, Harbin, Heilongjiang 150001 (China)
2015-11-30
Graphical abstract: - Highlights: • The comparison of three different atomic force microscope (AFM) tip-based material processing techniques to generate nano-grooves on polymethylmethacrylate (PMMA) thin film is presented. • The machined depths of the nano-grooves machined by these three methods are analyzed. • Nano-groove with the machined depth closed to the thickness of the thin-film resist is achieved. - Abstract: This study proposes two atomic force microscope (AFM) tip-based direct nanoscratching methods including single-pass scratching and multi-pass scratching compared with a vibration-assisted scratching method to fabricate nano-grooves on the surface of the polymethylmethacrylate (PMMA) thin-film resist. In order to protect the AFM tip from wearing and optimize the subsequent etching process, the machined depth is expected slightly less than the PMMA thickness to prevent the tip directly contacting with the silicon substrate and obtain better process results. First, single-pass scratching tests are performed on films with different thickness employing varied normal loads. Results show that the machined depths of the grooves cannot be obtained slightly less than the thickness of the film very easily when scratching with single-pass method, 50–120 nm in the present study, which may not be very suitable for the following etching process. Multi-pass and vibration-assisted methods are then utilized to solve this limitation of the machined depth in single-pass process. The machined depths using the multi-pass method are dependent on scratching times and the applied normal loads. Moreover, the depth closed to the thickness of the film can be obtained by enlarging the number of the scratching cycles. However, with a longer scratching time, large tip wear can be found. For vibration assisted method, the machined depths are controlled by the vibration amplitude and the applied normal load. With the vibration in z direction increasing, the machined depth can
Cronkhite, James D.
1993-01-01
Accurate vibration prediction for helicopter airframes is needed to 'fly from the drawing board' without costly development testing to solve vibration problems. The principal analytical tool for vibration prediction within the U.S. helicopter industry is the NASTRAN finite element analysis. Under the NASA DAMVIBS research program, Bell conducted NASTRAN modeling, ground vibration testing, and correlations of both metallic (AH-1G) and composite (ACAP) airframes. The objectives of the program were to assess NASTRAN airframe vibration correlations, to investigate contributors to poor agreement, and to improve modeling techniques. In the past, there has been low confidence in higher frequency vibration prediction for helicopters that have multibladed rotors (three or more blades) with predominant excitation frequencies typically above 15 Hz. Bell's findings under the DAMVIBS program, discussed in this paper, included the following: (1) accuracy of finite element models (FEM) for composite and metallic airframes generally were found to be comparable; (2) more detail is needed in the FEM to improve higher frequency prediction; (3) secondary structure not normally included in the FEM can provide significant stiffening; (4) damping can significantly affect phase response at higher frequencies; and (5) future work is needed in the areas of determination of rotor-induced vibratory loads and optimization.
Vibration analysis method for detection of abnormal movement of material in a rotary dissolver
International Nuclear Information System (INIS)
Smith, C.M.; Fry, D.N.
1978-11-01
Vibration signals generated by the movement of simulated nuclear fuel material through a three-stage, continuous, rotary dissolver were frequency analyzed to determine whether these signals contained characteristic signal patterns that would identify each of five phases of operation in the dissolver and, thus, would indicate the proper movement of material through the dissolver. This characterization of the signals is the first step in the development of a system for monitoring the flow of material through a dissolver to be developed for reprocessing spent nuclear fuel. Vibration signals from accelerometers mounted on the dissolver roller supports were analyzed in a bandwidth from 0 to 10 kHz. The analysis established that (1) all five phases of dissolver operation can be characterized by vibration signatures; (2) four of the five phases of operation can be readily and directly identified by a characteristic vibration signature during continuous, prototypic operation; (3) the transfer of material from the inlet to the dissolution stage can be indirectly monitored by one of the other four vibration signatures (the mixing signature) during prototypic operation; (4) a simulated blockage between the dissolution and exit stages can be detected by changes in one or more characteristic vibration signatures; and (5) a simulated blockage of the exit chute cannot be detected
Shen, Tonghao; Su, Neil Qiang; Wu, Anan; Xu, Xin
2014-03-05
In this work, we first review the perturbative treatment of an oscillator with cubic anharmonicity. It is shown that there is a quantum-classical correspondence in terms of mean displacement, mean-squared displacement, and the corresponding variance in the first-order perturbation theory, provided that the amplitude of the classical oscillator is fixed at the zeroth-order energy of quantum mechanics EQM (0). This correspondence condition is realized by proposing the extended Langevin dynamics (XLD), where the key is to construct a proper driving force. It is assumed that the driving force adopts a simple harmonic form with its amplitude chosen according to EQM (0), while the driving frequency chosen as the harmonic frequency. The latter can be improved by using the natural frequency of the system in response to the potential if its anharmonicity is strong. By comparing to the accurate numeric results from discrete variable representation calculations for a set of diatomic species, it is shown that the present method is able to capture the large part of anharmonicity, being competitive with the wave function-based vibrational second-order perturbation theory, for the whole frequency range from ∼4400 cm(-1) (H2 ) to ∼160 cm(-1) (Na2 ). XLD shows a substantial improvement over the classical molecular dynamics which ceases to work for hard mode when zero-point energy effects are significant. Copyright © 2013 Wiley Periodicals, Inc.
Ye, Shuji; Wei, Feng; Li, Hongchun; Tian, Kangzhen; Luo, Yi
2013-01-01
In situ and real-time characterization of molecular structures and orientation of proteins at interfaces is essential to understand the nature of interfacial protein interaction. Such work will undoubtedly provide important clues to control biointerface in a desired manner. Sum frequency generation vibrational spectroscopy (SFG-VS) has been demonstrated to be a powerful technique to study the interfacial structures and interactions at the molecular level. This paper first systematically introduced the methods for the calculation of the Raman polarizability tensor, infrared transition dipole moment, and SFG molecular hyperpolarizability tensor elements of proteins/peptides with the secondary structures of α-helix, 310-helix, antiparallel β-sheet, and parallel β-sheet, as well as the methodology to determine the orientation of interfacial protein secondary structures using SFG amide I spectra. After that, recent progresses on the determination of protein structure and orientation at different interfaces by SFG-VS were then reviewed, which provides a molecular-level understanding of the structures and interactions of interfacial proteins, specially understanding the nature of driving force behind such interactions. Although this review has focused on analysis of amide I spectra, it will be expected to offer a basic idea for the spectral analysis of amide III SFG signals and other complicated molecular systems such as RNA and DNA. Copyright © 2013 Elsevier Inc. All rights reserved.
Designing a hand rest tremor dynamic vibration absorber using H{sub 2} optimization method
Energy Technology Data Exchange (ETDEWEB)
Rahnavard, Mostafa; Dizaji, Ahmad F. [Tehran University, Tehran (Iran, Islamic Republic of); Hashemi, Mojtaba [Amirkabir University, Tehran (Iran, Islamic Republic of); Faramand, Farzam [Sharif University, Tehran (Iran, Islamic Republic of)
2014-05-15
An optimal single DOF dynamic absorber is presented. A tremor has a random nature and then the system is subjected to a random excitation instead of a sinusoidal one; so the H{sub 2} optimization criterion is probably more desirable than the popular H{sub ∞} optimization method and was implemented in this research. The objective of H{sub 2} optimization criterion is to reduce the total vibration energy of the system for overall frequencies. An objective function, considering the elbow joint angle, θ {sub 2}, tremor suppression as the main goal, was selected. The optimization was done by minimization of this objective function. The optimal system, including the absorber, performance was analyzed in both time and frequency domains. Implementing the optimal absorber, the frequency response amplitude of θ{sub 2} was reduced by more than 98% and 80% at the first and second natural frequencies of the primary system, respectively. A reduction of more than 94% and 78%, was observed for the shoulder joint angle, θ{sub 1}. The objective function also decreased by more than 46%. Then, two types of random inputs were considered. For the first type, θ{sub 1} and θ {sub 2} revealed 60% and 39% reduction in their rms values, whereas for the second type, 33% and 50% decrease was observed.
Designing a hand rest tremor dynamic vibration absorber using H2 optimization method
International Nuclear Information System (INIS)
Rahnavard, Mostafa; Dizaji, Ahmad F.; Hashemi, Mojtaba; Faramand, Farzam
2014-01-01
An optimal single DOF dynamic absorber is presented. A tremor has a random nature and then the system is subjected to a random excitation instead of a sinusoidal one; so the H 2 optimization criterion is probably more desirable than the popular H ∞ optimization method and was implemented in this research. The objective of H 2 optimization criterion is to reduce the total vibration energy of the system for overall frequencies. An objective function, considering the elbow joint angle, θ 2 , tremor suppression as the main goal, was selected. The optimization was done by minimization of this objective function. The optimal system, including the absorber, performance was analyzed in both time and frequency domains. Implementing the optimal absorber, the frequency response amplitude of θ 2 was reduced by more than 98% and 80% at the first and second natural frequencies of the primary system, respectively. A reduction of more than 94% and 78%, was observed for the shoulder joint angle, θ 1 . The objective function also decreased by more than 46%. Then, two types of random inputs were considered. For the first type, θ 1 and θ 2 revealed 60% and 39% reduction in their rms values, whereas for the second type, 33% and 50% decrease was observed.
Subramanian, B; Thibault, M-H; Djaoued, Y; Pelletier, C; Touaibia, M; Tchoukanova, N
2015-11-07
Astaxanthin (ASTX) is a keto carotenoid, which possesses a non-polar linear central conjugated chain and polar β-ionone rings with ketone and hydroxyl groups at the extreme ends. It is well known as a super anti-oxidant, and recent clinical studies have established its nutritional benefits. Although it occurs in several forms, including free molecule, crystalline, aggregates and various geometrical isomers, in nature it exists primarily in the form of esters. Marine animals accumulate ASTX from primary sources such as algae. Nordic shrimps (P. borealis), which are harvested widely in the Atlantic Ocean, form a major source of astaxanthin esters. "Astaxanthin-rich shrimp oil" was developed as a novel product in a shrimp processing plant in Eastern Canada. A compositional analysis of the shrimp oil was performed, with a view to possibly use it as a nutraceutical product for humans and animals. Astaxanthin-rich shrimp oil contains 50% MUFAs and 22% PUFAs, of which 20% are omega-3. In addition, the shrimp oil contains interesting amounts of EPA and DHA, with 10%/w and 8%/w, respectively. Astaxanthin concentrations varied between 400 and 1000 ppm, depending on the harvesting season of the shrimp. Astaxanthin and its esters were isolated from the oil and analysed by NMR, FTIR and Micro-Raman spectroscopy. Astaxanthin mono- and diesters were synthesized and used as standards for the analysis of astaxanthin-rich shrimp oil. NMR and vibrational spectroscopy techniques were successfully used for the rapid characterization of monoesters and diesters of astaxanthin. Raman spectroscopy provided important intermolecular interactions present in the esterified forms of astaxanthin molecules. Also discussed in this paper is the use of NMR, FTIR and Micro-Raman spectroscopy for the detection of astaxanthin esters in shrimp oil.
[Spectroscopic methods applied to component determination and species identification for coffee].
Chen, Hua-zhou; Xu, Li-li; Qin, Qiang
2014-06-01
Spectroscopic analysis was applied to the determination of the nutrient quality of ground, instant and chicory coffees. By using inductively coupled plasma atomic emission spectrometry (ICP-ES), nine mineral elements were determined in solid coffee samples. Caffeine was determined by ultraviolet (UV) spectrometry and organic matter was investigated by Fourier transform infrared (FTIR) spectroscopy. Oxidation-reduction titration was utilized for measuring the oxalate. The differences between ground coffee and instant coffee was identified on the basis of the contents of caffeine, oxalate and mineral elements. Experimental evidence showed that, caffeine in instant coffee was 2-3 times higher than in ground coffee. Oxalate in instant coffee was significantly higher in ground coffee. Mineral elements of Mg, P and Zn in ground coffee is lower than in instant coffee, while Cu is several times higher. The mineral content in chicory coffee is overall lower than the instant coffee. In addition, we determined the content of Ti for different types of coffees, and simultaneously detected the elements of Cu, Ti and Zn in chicory coffee. As a fast detection technique, FTIR spectroscopy has the potential of detecting the differences between ground coffee and instant coffee, and is able to verify the presence of caffeine and oxalate.
Belhadj-Tahar, Hafid; Payoux, Pierre; Tafani, Mathieu; Coulais, Yvon; Calet, Serge; Bousseksou, Azzedine
2010-03-01
Analysis often reveals variability in the composition of ecstasy pills from pure 3,4-methylenedioxymethamphetamine (MDMA) to mixtures of MDMA derivatives, amphetamine, and other unidentified substances. For a comprehensive toxicological analysis one needs to know all steps to MDMA synthesis which may originate impurities. The aim of this study was to synthesise and determine the chemical-physical and in vitro biological properties of a series of MDMA derivatives.3,4-methylendioxyphenyl-2-nitropropene (MDNP) was obtained by condensation of piperonal with an excess of nitroethane in the presence of ammonium acetate. MDNP was then reduced to methylenedioxyamphetamine (MDA) by LiAlH3. All compounds were analysed using HPLC and spectroscopic technique [Raman, nuclear magnetic resonance (NMR), or infrared (IR)] at all the steps of synthesis. In addition, we assessed the biological potentials of these compounds by measuring in vitro their (i) blood cell/whole blood partition coefficient, (ii) binding to plasmatic proteins (Fbp), and (iii) membrane adsorption. Chemical structure was determined with antibody fluorescence polarisation immunoassay (FPIA). This study showed the presence of solid impurities, particularly of a neurotoxic compound of Al3+ in the final products. FPIA identified the aminoethane group close to the substituted benzene ring, but did not detect the two major precursors of MDMA: MDNP and piperonal. Raman spectroscopy is an attractive alternative technique to characterise ecstasy pills and it can identify stereoisomeric forms such as cis-MDNP and trans-MDNP, which exhibit signals at 1650 cm-1 and 1300 cm-1, respectively.
Pan, Jiongwei; Ye, Zaiting; Cai, Xiaoping; Wang, Liangxing; Cao, Zhuo
2012-12-01
The interaction of ceftriaxone sodium (CS), a cephalosporin antibiotic, with the major transport protein, bovine serum albumin (BSA), was investigated using different spectroscopic techniques such as fluorescence, circular dichroism (CD), and UV-vis spectroscopy. Values of binding parameters for BSA-CS interaction in terms of binding constant and number of binding sides were found to be 9.00 × 10(3), 3.24 × 10(3), and 2.30 × 10(3) M(-1) at 281, 301, and 321 K, respectively. Thermodynamic analysis of the binding data obtained at different temperatures showed that the binding process was spontaneous and was primarily mediated by van der Waals force or hydrogen bonding. CS binding to BSA caused secondary structural alterations in the protein as revealed by CD results. The distance between CS and Trp of BSA was determined as 3.23 nm according to the Förster resonance energy transfer theory. © 2012 Wiley Periodicals, Inc.
Study on the interaction between gold nanoparticles and papain by spectroscopic methods
International Nuclear Information System (INIS)
Wang, Gongke; Chen, Ye; Yan, Changling; Lu, Yan
2015-01-01
The interaction between gold nanoparticles and papain was studied by fluorescence, UV–vis absorption and synchronous fluorescence spectroscopic techniques under the physiological conditions. The results showed that the binding of gold nanoparticles to papain was a spontaneous binding process. The fluorescence of papain was strongly quenched by gold nanoparticles. The quenching mechanism was probably a static quenching type with the formation of a ground state complex. The Stern–Volmer quenching constants, the binding constants and the number of binding sites in different temperatures were calculated. The corresponding thermodynamic parameters ΔH,ΔS and ΔG indicated that hydrogen bonding and Van der Waals forces played a key role in the interaction process. Additionally, the conformational change of papain induced by gold nanoparticles was analyzed by UV–vis absorption and synchronous fluorescence spectra. - Highlights: • Spherical and monodispersed gold nanoparticles are synthesized. • The fluorescence of papain is quenched by gold nanoparticles under physiological conditions. • Hydrogen bonding and Van der Waals forces may play an essential role in the binding of gold nanoparticles with papain. • This binding interaction is predominantly enthalpy driven
International Nuclear Information System (INIS)
Schwantes, J.M.; Bryan, S.A.; Orton, C.R.; Levitskaia, T.G.; Fraga, C.G.
2013-01-01
The International Atomic Energy Agency (IAEA) has established international safeguards standards for fissionable material at spent fuel reprocessing plants to ensure that significant quantities of weapons-usable nuclear material are not diverted from these facilities. For large throughput nuclear facilities, it is difficult to satisfy the IAEA safeguards accountancy goal for detection of abrupt diversion. Currently, methods to verify material control and accountancy (MCA) at these facilities require time-consuming and resource intensive destructive assay (DA). Leveraging new on-line non-destructive assay (NDA) process monitoring techniques in conjunction with the traditional and highly precise DA methods may provide an additional measure to nuclear material accountancy which would potentially result in a more timely, cost-effective and resource efficient means for safeguards verification at such facilities. By monitoring process control measurements (e.g. flowrates, temperatures, or concentrations of reagents, products or wastes), abnormal plant operations can be detected. Pacific Northwest National Laboratory (PNNL) is developing on-line NDA process monitoring technologies based upon gamma-ray and optical spectroscopic measurements to potentially reduce the time and resource burden associated with current techniques. The Multi-Isotope Process (MIP) Monitor uses gamma spectroscopy and multivariate analysis to identify off-normal conditions in process streams. The spectroscopic monitor continuously measures chemical compositions of the process streams including actinide metal ions (U, Pu, Np), selected fission products, and major stable flowsheet reagents using UV-Vis, Near IR and Raman spectroscopy. Multi-variate analysis is also applied to the optical measurements in order to quantify concentrations of analytes of interest within a complex array of radiochemical streams. This paper will provide an overview of these methods and reports on-going efforts to develop
Transfer vibration through spine
Benyovszky, Adam
2012-01-01
Transfer Vibration through Spine Abstract In the bachelor project we deal with the topic of Transfer Vibration through Spine. The problem of TVS is trying to be solved by the critical review method. We analyse some diagnostic methods and methods of treatment based on this principle. Close attention is paid to the method of Transfer Vibration through Spine that is being currently solved by The Research Institute of Thermomechanics in The Czech Academy of Sciences in cooperation with Faculty of...
Jacobs, Michael H G; Schmid-Fetzer, Rainer; van den Berg, Arie P.
2017-01-01
In a previous paper, we showed a technique that simplifies Kieffer’s lattice vibrational method by representing the vibrational density of states with multiple Einstein frequencies. Here, we show that this technique can be applied to construct a thermodynamic database that accurately represents
Skonieczny, R.; Makowiecki, J.; Bursa, B.; Krzykowski, A.; Szybowicz, M.
2018-02-01
The titanyl phthalocyanine (TiOPc) thin film deposited on glass, silicon and gold substrate have been studied using Raman spectroscopy, atomic force microscopy (AFM), absorption and profilometry measurements. The TiOPc thin layers have been deposited at room temperature by the quasi-molecular beam evaporation technique. The Raman spectra have been recorded using micro Raman system equipped with a confocal microscope. Using surface Raman mapping techni que with polarized Raman spectra the polymorphic forms of the TiOPc thin films distribution have been obtained. The AFM height and phase image were examined in order to find surface features and morphology of the thin films. Additionally to compare experimental results, structure optimization and vibrational spectra calculation of single TiOPc molecule were performed using DFT calculations. The received results showed that the parameters like polymorphic form, grain size, roughness of the surface in TiOPc thin films can well characterize the obtained organic thin films structures in terms of their use in optoelectronics and photovoltaics devices.
Directory of Open Access Journals (Sweden)
Muhammad Munawar
2012-01-01
Full Text Available Optimization of surface roughness has been one of the primary objectives in most of the machining operations. Poor control on the desired surface roughness generates non conforming parts and results into increase in cost and loss of productivity due to rework or scrap. Surface roughness value is a result of several process variables among which machine tool condition is one of the significant variables. In this study, experimentation was carried out to investigate the effect of machine tool condition on surface roughness. Variable used to represent machine tool\\'s condition was vibration amplitude. Input parameters used, besides vibration amplitude, were feed rate and insert nose radius. Cutting speed and depth of cut were kept constant. Based on Taguchi orthogonal array, a series of experimentation was designed and performed on AISI 1040 carbon steel bar at default and induced machine tool\\'s vibration amplitudes. ANOVA (Analysis of Variance, revealed that vibration amplitude and feed rate had moderate effect on the surface roughness and insert nose radius had the highest significant effect on the surface roughness. It was also found that a machine tool with low vibration amplitude produced better surface roughness. Insert with larger nose radius produced better surface roughness at low feed rate.
Two methods for damping torsional vibrations in DFIG-based wind generators using power converters
Zhao, Zuyi; Lu, Yupu; Xie, Da; Yu, Songtao; Wu, Wangping
2017-01-01
This paper proposes novel damping control algorithms by using static synchronous compensator (STATCOM) and energy storage system (ESS) to damp torsional vibrations in doubly fed induction generator (DFIG) based wind turbine systems. It first analyses the operating characteristics of STATCOM and ESS for regulating power variations to increase grid voltage stability. Then, new control strategies for STATCOM and ESS are introduced to damp the vibrations. It is followed by illustration of their effectiveness to damp the drive train torsional vibrations of wind turbines, which can be caused by grid disturbances, such as voltage sags and frequency fluctuations. Results suggest that STATCOM is a promising technology to mitigate the torsional vibrations caused by grid voltage sags. By contrast, the ESS connected to the point of common coupling (PCC) of wind turbine systems shows even obvious advantages because of its capability of absorbing/releasing both active and reactive power. It can thus be concluded that STATCOM is useful for stabilizing power system voltage fluctuations, and ESS is more effective both in regulating PCC voltage fluctuations and damping torsional vibrations caused by grid voltage frequency fluctuations.
Viswamurthy, S. R.; Ganguli, Ranjan
2007-03-01
This study aims to determine optimal locations of dual trailing-edge flaps to achieve minimum hub vibration levels in a helicopter, while incurring low penalty in terms of required trailing-edge flap control power. An aeroelastic analysis based on finite elements in space and time is used in conjunction with an optimal control algorithm to determine the flap time history for vibration minimization. The reduced hub vibration levels and required flap control power (due to flap motion) are the two objectives considered in this study and the flap locations along the blade are the design variables. It is found that second order polynomial response surfaces based on the central composite design of the theory of design of experiments describe both objectives adequately. Numerical studies for a four-bladed hingeless rotor show that both objectives are more sensitive to outboard flap location compared to the inboard flap location by an order of magnitude. Optimization results show a disjoint Pareto surface between the two objectives. Two interesting design points are obtained. The first design gives 77 percent vibration reduction from baseline conditions (no flap motion) with a 7 percent increase in flap power compared to the initial design. The second design yields 70 percent reduction in hub vibration with a 27 percent reduction in flap power from the initial design.
Spectroscopic methods of process monitoring for safeguards of used nuclear fuel separations
Warburton, Jamie Lee
To support the demonstration of a more proliferation-resistant nuclear fuel processing plant, techniques and instrumentation to allow the real-time, online determination of special nuclear material concentrations in-process must be developed. An ideal materials accountability technique for proliferation resistance should provide nondestructive, realtime, on-line information of metal and ligand concentrations in separations streams without perturbing the process. UV-Visible spectroscopy can be adapted for this precise purpose in solvent extraction-based separations. The primary goal of this project is to understand fundamental URanium EXtraction (UREX) and Plutonium-URanium EXtraction (PUREX) reprocessing chemistry and corresponding UV-Visible spectroscopy for application in process monitoring for safeguards. By evaluating the impact of process conditions, such as acid concentration, metal concentration and flow rate, on the sensitivity of the UV-Visible detection system, the process-monitoring concept is developed from an advanced application of fundamental spectroscopy. Systematic benchtop-scale studies investigated the system relevant to UREX or PUREX type reprocessing systems, encompassing 0.01-1.26 M U and 0.01-8 M HNO3. A laboratory-scale TRansUranic Extraction (TRUEX) demonstration was performed and used both to analyze for potential online monitoring opportunities in the TRUEX process, and to provide the foundation for building and demonstrating a laboratory-scale UREX demonstration. The secondary goal of the project is to simulate a diversion scenario in UREX and successfully detect changes in metal concentration and solution chemistry in a counter current contactor system with a UV-Visible spectroscopic process monitor. UREX uses the same basic solvent extraction flowsheet as PUREX, but has a lower acid concentration throughout and adds acetohydroxamic acid (AHA) as a complexant/reductant to the feed solution to prevent the extraction of Pu. By examining
Ruan, Wenzhi; Yan, Limei; He, Jiansen; Zhang, Lei; Wang, Linghua; Wei, Yong
2018-06-01
Shock waves are believed to play an important role in plasma heating. The shock-like temporal jumps in radiation intensity and Doppler shift have been identified in the solar atmosphere. However, a quantitative diagnosis of the shocks in the solar atmosphere is still lacking, seriously hindering the understanding of shock dissipative heating of the solar atmosphere. Here, we propose a new method to realize the goal of the shock quantitative diagnosis, based on Rankine–Hugoniot equations and taking the advantages of simultaneous imaging and spectroscopic observations from, e.g., IRIS (Interface Region Imaging Spectrograph). Because of this method, the key parameters of shock candidates can be derived, such as the bulk velocity and temperature of the plasma in the upstream and downstream, the propagation speed and direction. The method is applied to the shock candidates observed by IRIS, and the overall characteristics of the shocks are revealed quantitatively for the first time. This method is also tested with the help of forward modeling, i.e., virtual observations of simulated shocks. The parameters obtained from the method are consistent with the parameters of the shock formed in the model and are independent of the viewing direction. Therefore, the method we proposed here is applicable to the quantitative and comprehensive diagnosis of the observed shocks in the solar atmosphere.
Vibrational spectroscopy in diagnosis and screening
Severcan, F
2012-01-01
In recent years there has been a tremendous growth in the use of vibrational spectroscopic methods for diagnosis and screening. These applications range from diagnosis of disease states in humans, such as cancer, to rapid identification and screening of microorganisms. The growth in such types of studies has been possible thanks to advances in instrumentation and associated computational and mathematical tools for data processing and analysis. This volume of Advances in Biomedical Spectroscopy contains chapters from leading experts who discuss the latest advances in the application of Fourier
A Method to Assess Transverse Vibration Energy of Ship Propeller Shaft for Diagnostic Purposes
Directory of Open Access Journals (Sweden)
Korczewski Zbigniew
2017-12-01
Full Text Available The article discusses a key problem of ship propulsion system vibration diagnostics, which concerns assessing this part of mechanical energy transmitted from the main engine to the ship propeller which is dissipated due to propeller shaft vibration. A simplified calculation model is proposed which allows the total energy of the generated torsional vibration to be assessed from the shaft deflection amplitude measured at the mind-span point between the supports. To verify the developed model, pilot tests were performed on the laboratory rotational mechanical system test rig. In those tests, cyclic bending moment was applied to a unified (cylindrical material sample, which modelled, at an appropriate scale, structural and functional properties of a real propeller shaft.
Energy Technology Data Exchange (ETDEWEB)
Zui, H. [Setsunan University, Osaka (Japan). Faculty of Engineering; Shinke, T. [Kobe Technical College, Kobe, Kobe (Japan); Hamazaki, Y. [Kobe Steel, Ltd., Kobe (Japan)
1995-10-21
The vibration method is usually utilized on the measurement of cable tension during construction of cable bridge such as Nielsen bridges or cable stayed bridges. Practical formula for the vibration method previously proposed by authors is often used where bending rigidity is taken into account. These formula, however, have a certain limit of application and do not yield good results when the cable is not slender or not enough mentioned. The practical formula is modified to improve the accuracy and new formulas are made. The new practical formulas are applicable to any cables, regardless of its length and tension in it. The accuracy is confirmed through comparison of the value obtained by practical formulas with measured values and calculated value by F.E.M. 2 refs., 4 figs., 1 tab.
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: eljazouli_abdelaziz@yahoo.fr [LCMS, URAC 17, Faculte des Sciences Ben M' Sik, UH2MC, Casablanca (Morocco)
2013-02-15
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
Petronijević, R. B.; Velebit, B.; Baltić, T.
2017-09-01
Intentional modification of food or substitution of food ingredients with the aim of gaining profit is food fraud or economically motivated adulteration (EMA). EMA appeared in the food supply chain, and following the global expansion of the food market, has become a world-scale problem for the global economy. Food frauds have involved oils, milk and meat products, infant formula, honey, juices, spices, etc. New legislation was enacted in the last decade in order to fight EMA. Effective analytical methods for food fraud detection are few and still in development. The majority of the methods in common use today for EMA detection are time consuming and inappropriate for use on the production line or out of the laboratory. The next step in the evolution of analytical techniques to combat food fraud is development of fast, accurate methods applicable using portable or handheld devices. Spectrophotometric and spectroscopic methods combined with chemometric analysis, and perhaps in combination with other rapid physico-chemical techniques, could be the answer. This review discusses some analytical techniques based on spectrophotometry and spectroscopy, which are used to reveal food fraud and EMA.
Numerical methods for analysis of structure and ground vibration from moving loads
DEFF Research Database (Denmark)
Andersen, L.; Nielsen, S.R.K.; Krenk, Steen
2007-01-01
An overview of the main theoretical aspects of finite-element and boundary-element modelling of the response to moving loads is given. The moving loads represent sources of noise and vibration generated by moving vehicles, and the analysis describes the propagation of the disturbances generated i...
New Methods of Noncontact Sensing of Blade Vibrations and Deflections in Turbomachinery
Czech Academy of Sciences Publication Activity Database
Procházka, Pavel; Vaněk, František
2014-01-01
Roč. 63, č. 6 (2014), s. 1583-1592 ISSN 0018-9456 R&D Projects: GA TA ČR TA02020728 Institutional support: RVO:61388998 Keywords : blade vibrations * induction sensors * magnetoresistive (MR) sensors * steam turbines Subject RIV: BI - Acoustics Impact factor: 1.790, year: 2014
Vibrational and electronic spectra of 2-nitrobenzanthrone: An experimental and computational study
Onchoke, Kefa K.; Chaudhry, Saad N.; Ojeda, Jorge J.
2016-01-01
The environmental pollutant 2-nitrobenzanthrone (2-NBA) poses human health hazards, and is formed by atmospheric reactions of NOX gases with atmospheric particulates. Though its mutagenic effects have been studied in biological systems, its comprehensive spectroscopic experimental data are scarce. Thus, vibrational and optical spectroscopic analysis (UV-Vis, and fluorescence) of 2-NBA was studied using both experimental and density functional theory employing B3LYP method with 6-311 + G(d,p) basis set. The scaled theoretical vibrational frequencies show good agreement to experiment to within 5 cm- 1 and NBA, respectively. On the basis of normal coordinate analysis complete assignments of harmonic experimental infrared and Raman bands are made. The influence of the nitro group substitution upon the benzanthrone structure and symmetric CH vibrations, and electronic spectra is noted. This study is useful for the development of spectroscopy-mutagenicity relationships in nitrated polycyclic aromatic hydrocarbons.
International Nuclear Information System (INIS)
Savvin, Sergey B; Dedkova, Valentina P; Shvoeva, Ol'ga P
2000-01-01
Data on sorption-spectroscopic and test methods for the determination of metal ions on the solid-phase of ion-exchange materials published over the past decade are reviewed. The advantages and disadvantages of ion-exchange materials are discussed. The detection limits and selectivity of these techniques are described. The bibliography includes 151 references.
Zhou, Zhenhuan; Li, Yuejie; Fan, Junhai; Rong, Dalun; Sui, Guohao; Xu, Chenghui
2018-05-01
A new Hamiltonian-based approach is presented for finding exact solutions for transverse vibrations of double-nanobeam-systems embedded in an elastic medium. The continuum model is established within the frameworks of the symplectic methodology and the nonlocal Euler-Bernoulli and Timoshenko beam beams. The symplectic eigenfunctions are obtained after expressing the governing equations in a Hamiltonian form. Exact frequency equations, vibration modes and displacement amplitudes are obtained by using symplectic eigenfunctions and end conditions. Comparisons with previously published work are presented to illustrate the accuracy and reliability of the proposed method. The comprehensive results for arbitrary boundary conditions could serve as benchmark results for verifying numerically obtained solutions. In addition, a study on the difference between the nonlocal beam and the nonlocal plate is also included.
Directory of Open Access Journals (Sweden)
Xuanlin Peng
2017-11-01
Full Text Available In this paper, a new methodology is proposed to reduce the vortex-induced vibration (VIV and improve the performance of the stay vane in a 200-MW Francis turbine. The process can be divided into two parts. Firstly, a diagnosis method for stay vane vibration based on field experiments and a finite element method (FEM is presented. It is found that the resonance between the Kármán vortex and the stay vane is the main cause for the undesired vibration. Then, we focus on establishing an intelligent optimization model of the stay vane’s trailing edge profile. To this end, an approach combining factorial experiments, extreme learning machine (ELM and particle swarm optimization (PSO is implemented. Three kinds of improved profiles of the stay vane are proposed and compared. Finally, the profile with a Donaldson trailing edge is adopted as the best solution for the stay vane, and verifications such as computational fluid dynamics (CFD simulations, structural analysis and fatigue analysis are performed to validate the optimized geometry.
Fourier transform infrared spectroscopic study of gamma irradiated SiO2 nanoparticles
Huseynov, Elchin; Garibov, Adil; Mehdiyeva, Ravan; Huseynova, Efsane
2018-03-01
In the present work, nano SiO2 particles are investigated before and after gamma irradiation (25, 50, 75, 100 and 200 kGy) using Fourier transform infrared (FTIR) spectroscopy method for the wavenumber between 400-4000 cm-1. It is found that as a result of spectroscopic analysis, five new peaks have appeared after gamma radiation. Two of new obtained peaks (which are located at 687 cm-1 and 2357 cm-1 of wavenumber) were formed as a result of gamma radiation interaction with Si-O bonds. Another three new peaks (peaks appropriate to 941, 2052 and 2357 cm-1 values of wavenumber) appear as a result of interaction of water with nano SiO2 particles after gamma irradiation. It has been defined as asymmetrical bending vibration, symmetrical bending vibration, symmetrical stretching vibration and asymmetrical stretching vibration of Si-O bonds appropriate to peaks.
Vibration of hydraulic machinery
Wu, Yulin; Liu, Shuhong; Dou, Hua-Shu; Qian, Zhongdong
2013-01-01
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...
Raman spectroscopic studies of hydrogen clathrate hydrates.
Strobel, Timothy A; Sloan, E Dendy; Koh, Carolyn A
2009-01-07
Raman spectroscopic measurements of simple hydrogen and tetrahydrofuran+hydrogen sII clathrate hydrates have been performed. Both the roton and vibron bands illuminate interesting quantum dynamics of enclathrated H(2) molecules. The complex vibron region of the Raman spectrum has been interpreted by observing the change in population of these bands with temperature, measuring the absolute H(2) content as a function of pressure, and with D(2) isotopic substitution. Quadruple occupancy of the large sII clathrate cavity shows the highest H(2) vibrational frequency, followed by triple and double occupancies. Singly occupied small cavities display the lowest vibrational frequency. The vibrational frequencies of H(2) within all cavity environments are redshifted from the free gas phase value. At 76 K, the progression from ortho- to para-H(2) occurs over a relatively slow time period (days). The rotational degeneracy of H(2) molecules within the clathrate cavities is lifted, observed directly in splitting of the para-H(2) roton band. Raman spectra from H(2) and D(2) hydrates suggest that the occupancy patterns between the two hydrates are analogous, increasing confidence that D(2) is a suitable substitute for H(2). The measurements suggest that Raman is an effective and convenient method to determine the relative occupancy of hydrogen molecules in different clathrate cavities.
Demircioğlu, Zeynep; Özdemir, Fethi Ahmet; Dayan, Osman; Şerbetçi, Zafer; Özdemir, Namık
2018-06-01
Synthesized compounds of N-(2-aminophenyl)benzenesulfonamide 1 and (Z)-N-(2-((2-nitrobenzylidene)amino)phenyl)benzenesulfonamide 2 were characterized by antimicrobial activity, FT-IR, 1H and 13C NMR. Two new Schiff base ligands containing aromatic sulfonamide fragment of (Z)-N-(2-((3-nitrobenzylidene)amino)phenyl)benzenesulfonamide 3 and (Z)-N-(2-((4-nitrobenzylidene)amino)phenyl)benzenesulfonamide 4 were synthesized and investigated by spectroscopic techniques including 1H and 13C NMR, FT-IR, single crystal X-ray diffraction, Hirshfeld surface, theoretical method analyses and by antimicrobial activity. The molecular geometry obtained from the X-ray structure determination was optimized Density Functional Theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set in ground state. From the optimized geometry of the molecules of 3 and 4, the geometric parameters, vibrational wavenumbers and chemical shifts were computed. The optimized geometry results, which were well represented the X-ray data, were shown that the chosen of DFT/B3LYP 6-311G++(d,p) was a successful choice. After a successful optimization, frontier molecular orbitals, chemical activity, non-linear optical properties (NLO), molecular electrostatic mep (MEP), Mulliken population method, natural population analysis (NPA) and natural bond orbital analysis (NBO), which cannot be obtained experimentally, were calculated and investigated.
Directory of Open Access Journals (Sweden)
Ali Bagherian
2016-01-01
Conclusion: It may be concluded that the cotton-roll vibration method can be more helpful than the routine topical anesthesia in reducing behavioral pain reactions in children during local anesthesia administration.
Directory of Open Access Journals (Sweden)
Grigorieva I.A.
2017-01-01
Full Text Available Physical and chemical methods of analysis are indispensable for restoration, study of painting techniques, examination and attribution of works of art. Development of new directions of investigations as well as improvements in sample preparation allow applying non-destructive analysis methods, minimizing amount of matter used to obtain informative spectra, preventing alteration and destruction of samples in the course of investigation. This paper observes the examples of applying optical and spectral methods, including molecular spectral analysis and electron microscopy, for study of binding media and pigments of painting and archaeological artifacts.
International Nuclear Information System (INIS)
Moguilnaya, T.; Suminov, Y.; Botikov, A.; Ignatov, S.; Kononenko, A.; Agibalov, A.
2017-01-01
We developed the new automatic method that combines the method of forced luminescence and stimulated Brillouin scattering. This method is used for monitoring pathogens, genetically modified products and nanostructured materials in colloidal solution. We carried out the statistical spectral analysis of pathogens, genetically modified soy and nano-particles of silver in water from different regions in order to determine the statistical errors of the method. We studied spectral characteristics of these objects in water to perform the initial identification with 95% probability. These results were used for creation of the model of the device for monitor of pathogenic organisms and working model of the device to determine the genetically modified soy in meat.
A validated near-infrared spectroscopic method for methanol detection in biodiesel
Paul, Andrea; Bräuer, Bastian; Nieuwenkamp, Gerard; Ent, Hugo; Bremser, Wolfram
2016-06-01
Biodiesel quality control is a relevant issue as biodiesel properties influence diesel engine performance and integrity. Within the European metrology research program (EMRP) ENG09 project ‘Metrology for Biofuels’, an on-line/at-site suitable near-infrared spectroscopy (NIRS) method has been developed in parallel with an improved EN14110 headspace gas chromatography (GC) analysis method for methanol in biodiesel. Both methods have been optimized for a methanol content of 0.2 mass% as this represents the maximum limit of methanol content in FAME according to EN 14214:2009. The NIRS method is based on a mobile NIR spectrometer equipped with a fiber-optic coupled probe. Due to the high volatility of methanol, a tailored air-tight adaptor was constructed to prevent methanol evaporation during measurement. The methanol content of biodiesel was determined from evaluation of NIRS spectra by partial least squares regression (PLS). Both GC analysis and NIRS exhibited a significant dependence on biodiesel feedstock. The NIRS method is applicable to a content range of 0.1% (m/m) to 0.4% (m/m) of methanol with uncertainties at around 6% relative for the different feedstocks. A direct comparison of headspace GC and NIRS for samples of FAMEs yielded that the results of both methods are fully compatible within their stated uncertainties.
A validated near-infrared spectroscopic method for methanol detection in biodiesel
International Nuclear Information System (INIS)
Paul, Andrea; Bräuer, Bastian; Bremser, Wolfram; Nieuwenkamp, Gerard; Ent, Hugo
2016-01-01
Biodiesel quality control is a relevant issue as biodiesel properties influence diesel engine performance and integrity. Within the European metrology research program (EMRP) ENG09 project ‘Metrology for Biofuels’, an on-line/at-site suitable near-infrared spectroscopy (NIRS) method has been developed in parallel with an improved EN14110 headspace gas chromatography (GC) analysis method for methanol in biodiesel. Both methods have been optimized for a methanol content of 0.2 mass% as this represents the maximum limit of methanol content in FAME according to EN 14214:2009. The NIRS method is based on a mobile NIR spectrometer equipped with a fiber-optic coupled probe. Due to the high volatility of methanol, a tailored air-tight adaptor was constructed to prevent methanol evaporation during measurement. The methanol content of biodiesel was determined from evaluation of NIRS spectra by partial least squares regression (PLS). Both GC analysis and NIRS exhibited a significant dependence on biodiesel feedstock. The NIRS method is applicable to a content range of 0.1% (m/m) to 0.4% (m/m) of methanol with uncertainties at around 6% relative for the different feedstocks. A direct comparison of headspace GC and NIRS for samples of FAMEs yielded that the results of both methods are fully compatible within their stated uncertainties. (paper)
Directory of Open Access Journals (Sweden)
Mahmoud Bayat
Full Text Available This review features a survey of some recent developments in asymptotic techniques and new developments, which are valid not only for weakly nonlinear equations, but also for strongly ones. Further, the achieved approximate analytical solutions are valid for the whole solution domain. The limitations of traditional perturbation methods are illustrated, various modified perturbation techniques are proposed, and some mathematical tools such as variational theory, homotopy technology, and iteration technique are introduced to over-come the shortcomings.In this review we have applied different powerful analytical methods to solve high nonlinear problems in engineering vibrations. Some patterns are given to illustrate the effectiveness and convenience of the methodologies.
Timári, István; Szilágyi, László; Kövér, Katalin E
2015-09-28
Among the NMR spectroscopic parameters, long-range heteronuclear coupling constants convey invaluable information on torsion angles relevant to glycosidic linkages of carbohydrates. A broadband homonuclear decoupled PSYCHE CPMG-HSQMBC method for the precise and direct measurement of multiple-bond heteronuclear couplings is presented. The PSYCHE scheme built into the pulse sequence efficiently eliminates unwanted proton-proton splittings from the heteronuclear multiplets so that the desired heteronuclear couplings can be determined simply by measuring frequency differences between peak maxima of pure antiphase doublets. Moreover, PSYCHE CPMG-HSQMBC can provide significant improvement in sensitivity as compared to an earlier Zangger-Sterk-based method. Applications of the proposed pulse sequence are demonstrated for the extraction of (n)J((1)H,(77)Se) and (n)J((1)H,(13)C) values, respectively, in carbohydrates; further extensions can be envisioned in any J-based structural and conformational studies. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Energy Technology Data Exchange (ETDEWEB)
Vries, N de; Iordanova, E; Hartgers, A; Veldhuizen, E M van; Donker, M J van der; Mullen, J J A M van der [Department of Applied Physics, Eindhoven University of Technology, PO Box 513, 5600 MB Eindhoven (Netherlands)
2006-10-07
A method is presented to determine the electron temperature in a low pressure argon plasma using emission spectroscopic measurements and a collisional radiative (CR) model. Absolute line intensity measurements are made in order to construct the atomic state distribution function. In addition to the excited states, the ground state density is also taken into account. Because of this, the excitation temperature can be determined with high precision. A CR-model has been used to determine the degree of equilibrium departure and to obtain the relationship between the excitation temperature and the electron temperature. This method is applied to a microwave plasma which has been generated inside a quartz tube using a surfatron device. The densities of argon levels close to the continuum are used to get an estimated value of the electron density. These values are used as input data for the CR-model. For an argon pressure of 6 mbar, the 4p level densities vary between 8 x 10{sup 14} and 6 x 10{sup 15} m{sup -3}. Using the estimated values for the electron density, between 2 x 10{sup 19} and 3 x 10{sup 19} m{sup -3}, the electron temperature was found to range between 1.15 and 1.20 eV. An extensive error analysis showed that the relative error in the electron temperature is less than 6%.
International Nuclear Information System (INIS)
Vries, N de; Iordanova, E; Hartgers, A; Veldhuizen, E M van; Donker, M J van der; Mullen, J J A M van der
2006-01-01
A method is presented to determine the electron temperature in a low pressure argon plasma using emission spectroscopic measurements and a collisional radiative (CR) model. Absolute line intensity measurements are made in order to construct the atomic state distribution function. In addition to the excited states, the ground state density is also taken into account. Because of this, the excitation temperature can be determined with high precision. A CR-model has been used to determine the degree of equilibrium departure and to obtain the relationship between the excitation temperature and the electron temperature. This method is applied to a microwave plasma which has been generated inside a quartz tube using a surfatron device. The densities of argon levels close to the continuum are used to get an estimated value of the electron density. These values are used as input data for the CR-model. For an argon pressure of 6 mbar, the 4p level densities vary between 8 x 10 14 and 6 x 10 15 m -3 . Using the estimated values for the electron density, between 2 x 10 19 and 3 x 10 19 m -3 , the electron temperature was found to range between 1.15 and 1.20 eV. An extensive error analysis showed that the relative error in the electron temperature is less than 6%
Larsen, Tine Lise; Nilsen, Valentina; Andersen, Dag Olav; Francis, George; Rustad, Pål; Mansoor, Mohammad Azam
2008-12-01
Bioavailability of NO can be estimated by measuring the concentration of nitrate (NO(3)) in serum. However, the methods used for the measurement NO(3) in plasma or serum show a great degree of variation. Therefore, we compared two analytical methods for the measurement of NO(3) in serum. The concentration of NO(3) in 600 serum samples collected from healthy individuals was determined by the HPLC and by the Griess reagent-spectroscopic method. The concentration of NO(3) in the samples was 29.4+/-16.1 micromol/L and 26.2+/-14.0 micromol/L (mean+/-SD) measured by HPLC and Griess reagent-spectroscopic method respectively (pHPLC method.
N-propyl nitrate vibrational spectrum analysis using DFT B3LYP quantum-chemical method
Shaikhullina, R. M.; Hrapkovsky, G. M.; Shaikhullina, M. M.
2018-05-01
Calculation of a molecular structure, conformation and related vibrational spectra of the n- propyl nitrate C3H7NO3 was carried out by means of density functional theory (DFT) by employing the Gaussian 03 package. The molecular geometries were fully optimized by using the Becker's three-parameter hybrid exchange functional combined with the Lee–Yang–Parr correlation functional (B3LYP) and using the 6-31G(d) basis set. By scanning the dihedral angles around C-O and C-C bonds, five energetically most favorable conformers of n-propyl nitrate - TG, TT, GT, GG and G´G forms were found. Vibrational spectra of the most energetically favorable conformers were calculated. The comparative analysis of calculated and experimental spectra is carried out, the spectral features of the conformational state of n-propyl nitrate and the spectral effects of formation of intramolecular hydrogen bonds are established.
Vibration study of a vehicle suspension assembly with the finite element method
Cătălin Marinescu, Gabriel; Castravete, Ştefan-Cristian; Dumitru, Nicolae
2017-10-01
The main steps of the present work represent a methodology of analysing various vibration effects over suspension mechanical parts of a vehicle. A McPherson type suspension from an existing vehicle was created using CAD software. Using the CAD model as input, a finite element model of the suspension assembly was developed. Abaqus finite element analysis software was used to pre-process, solve, and post-process the results. Geometric nonlinearities are included in the model. Severe sources of nonlinearities such us friction and contact are also included in the model. The McPherson spring is modelled as linear spring. The analysis include several steps: preload, modal analysis, the reduction of the model to 200 generalized coordinates, a deterministic external excitation, a random excitation that comes from different types of roads. The vibration data used as an input for the simulation were previously obtained by experimental means. Mathematical expressions used for the simulation were also presented in the paper.
Hao, Hongliang; Xiao, Wen; Chen, Zonghui; Ma, Lan; Pan, Feng
2018-01-01
Heterodyne interferometric vibration metrology is a useful technique for dynamic displacement and velocity measurement as it can provide a synchronous full-field output signal. With the advent of cost effective, high-speed real-time signal processing systems and software, processing of the complex signals encountered in interferometry has become more feasible. However, due to the coherent nature of the laser sources, the sequence of heterodyne interferogram are corrupted by a mixture of coherent speckle and incoherent additive noise, which can severely degrade the accuracy of the demodulated signal and the optical display. In this paper, a new heterodyne interferometric demodulation method by combining auto-correlation analysis and spectral filtering is described leading to an expression for the dynamic displacement and velocity of the object under test that is significantly more accurate in both the amplitude and frequency of the vibrating waveform. We present a mathematical model of the signals obtained from interferograms that contain both vibration information of the measured objects and the noise. A simulation of the signal demodulation process is presented and used to investigate the noise from the system and external factors. The experimental results show excellent agreement with measurements from a commercial Laser Doppler Velocimetry (LDV).
Sanbi, M.; Saadani, R.; Sbai, K.; Rahmoune, M.
2015-01-01
Theoretical and numerical results of the modeling of a smart plate are presented for optimal active vibration control. The smart plate consists of a rectangular aluminum piezocomposite plate modeled in cantilever configuration with surface bonded thermopiezoelectric patches. The patches are symmetrically bonded on top and bottom surfaces. A generic thermopiezoelastic theory for piezocomposite plate is derived, using linear thermopiezoelastic theory and Kirchhoff assumptions. Finite element eq...
Energy Technology Data Exchange (ETDEWEB)
Viswanathan, K. K.; Aziz, Z. A.; Javed, Saira; Yaacob, Y. [Universiti Teknologi Malaysia, Johor Bahru (Malaysia); Pullepu, Babuji [S R M University, Chennai (India)
2015-05-15
Free vibration of symmetric angle-ply laminated truncated conical shell is analyzed to determine the effects of frequency parameter and angular frequencies under different boundary condition, ply angles, different material properties and other parameters. The governing equations of motion for truncated conical shell are obtained in terms of displacement functions. The displacement functions are approximated by cubic and quintic splines resulting into a generalized eigenvalue problem. The parametric studies have been made and discussed.
International Nuclear Information System (INIS)
Viswanathan, K. K.; Aziz, Z. A.; Javed, Saira; Yaacob, Y.; Pullepu, Babuji
2015-01-01
Free vibration of symmetric angle-ply laminated truncated conical shell is analyzed to determine the effects of frequency parameter and angular frequencies under different boundary condition, ply angles, different material properties and other parameters. The governing equations of motion for truncated conical shell are obtained in terms of displacement functions. The displacement functions are approximated by cubic and quintic splines resulting into a generalized eigenvalue problem. The parametric studies have been made and discussed.
METİN, Muzaffer; GÜÇLÜ, Rahmi
2014-01-01
In this study, a conventional PID type fuzzy controller and parameter adaptive fuzzy controller are designed to control vibrations actively of a light rail transport vehicle which modeled as 6 degree-of-freedom system and compared performances of these two controllers. Rail vehicle model consists of a passenger seat and its suspension system, vehicle body, bogie, primary and secondary suspensions and wheels. The similarity between mathematical model and real system is shown by compar...
International Nuclear Information System (INIS)
Razi, Pejman; Esmaeel, Ramadan A; Taheri, Farid
2011-01-01
This paper presents the application of a novel vibration-based technique for detecting fatigue cracks in structures. The method utilizes the empirical mode decomposition method (EMD) to establish an effective energy-based damage index. To investigate the feasibility of the method, fatigue cracks of different sizes were introduced in an aluminum beam subjected to a cyclic load under a three-point bending configuration. The vibration signals corresponding to the healthy and the damaged states of the beam were acquired via piezoceramic sensors. The signals were then processed by the proposed methodology to obtain the damage indices. In addition, for the sake of comparison, the frequency and damping analysis were performed on the test specimen. The results of this study concluded with two major observations. Firstly, the method was highly successful in not only predicting the presence of the fatigue crack, but also in quantifying its progression. Secondly, the proposed energy-based damage index was proved to be superior to the frequency-based methods in terms of sensitivity to the damage detection and quantification. As a result, this technique could be regarded as an efficient non-destructive tool, since it is simple, cost-effective and does not rely on analytical modeling of structures. In addition, the capability of the finite element method (FEM) in mimicking the experiments, and hence for consideration as an effective tool for conducting future parametric studies, was also investigated
Directory of Open Access Journals (Sweden)
Wan-You Li
2014-01-01
Full Text Available A novel hybrid method, which simultaneously possesses the efficiency of Fourier spectral method (FSM and the applicability of the finite element method (FEM, is presented for the vibration analysis of structures with elastic boundary conditions. The FSM, as one type of analytical approaches with excellent convergence and accuracy, is mainly limited to problems with relatively regular geometry. The purpose of the current study is to extend the FSM to problems with irregular geometry via the FEM and attempt to take full advantage of the FSM and the conventional FEM for structural vibration problems. The computational domain of general shape is divided into several subdomains firstly, some of which are represented by the FSM while the rest by the FEM. Then, fictitious springs are introduced for connecting these subdomains. Sufficient details are given to describe the development of such a hybrid method. Numerical examples of a one-dimensional Euler-Bernoulli beam and a two-dimensional rectangular plate show that the present method has good accuracy and efficiency. Further, one irregular-shaped plate which consists of one rectangular plate and one semi-circular plate also demonstrates the capability of the present method applied to irregular structures.
Detection and Monitoring of Neurotransmitters - a Spectroscopic Analysis
Manciu, Felicia; Lee, Kendall; Durrer, William; Bennet, Kevin
2012-10-01
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.
Nonplanar property study of antifungal agent tolnaftate-spectroscopic approach
Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.
2011-09-01
Vibrational analysis of the thionocarbamate fungicide tolnaftate which is antidermatophytic, antitrichophytic and antimycotic agent, primarily inhibits the ergosterol biosynthesis in the fungus, was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features, harmonic vibrational wavenumbers and torsional potential energy surface (PES) scan studies have been computed using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bonding orbital (NBO) analysis and optimized molecular structure show the clear evidence for electronic interaction of thionocarbamate group with aromatic ring. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Vibrational analysis reveals that the simultaneous IR and Raman activation of the C-C stretching mode in the phenyl and naphthalene ring provide evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity as a fungicide.
New Infrared spectroscopic methods for tumor diagnosis and medicinal plants analytics
International Nuclear Information System (INIS)
Pezzei, C.
2012-01-01
This work was done to verify the feasibility of infrared spectroscopy as a method for tumor diagnosis and medicinal plants analysis. The method of IR imaging has been successfully used for the diagnosis of prostate-, bladder- and oral squamous cell carcinoma as well as for localization of different ingredients of plant roots. All measurements have been done with a resolution down to 1,2 µm. As a non-invasive method, IR imaging can be used for qualitative analysis of 2-dimensional chemical structures and distribution of these substances in plant roots. It was found that IR imaging can be used for detecting cancer-affected areas in tissue-samples. For more profound results, IR-imaging has to be combined with chemometric evaluation methods like multi- and univariate data analysis. Measurements applying that combination of methods allow the identification of cancer-affected areas of tissue-samples of prostate-, bladder- and oral squamous cell carcinoma as well as an illustration of the local distribution of components like carbon-hydrates, proteins, lipids, amides and nucleic acids in samples from Urtica dioica, Phytolacca americana, Levisticum officinale, Primula veris, Cimicifuga racemosa and Gentiana lutea. All research was done by using state of the art technology for IR-imaging and image processing. It was found that IR-imaging can be used for localizing dissolved substances in roots of medical plants with a high resolution down to 1,2 µm. This work shows that different species of Polygala can be identified using FT-NIR and FT-IR spectroscopy. Future developments of more sophisticated and powerful detectors will help to establish IR-imaging as an objective technology for diagnostics of cancer as well as a method in the field of research on medical plants and botany in general. (author) [de
Luminescent materials: probing the excited state of emission centers by spectroscopic methods
International Nuclear Information System (INIS)
Mihóková, E; Nikl, M
2015-01-01
We review recent methods employed to study the excited state of rare-earth centers in various luminescent and scintillating materials. The focus is on processes that help determine localization of the excited state within the material band gap, namely photoionization and thermally stimulated ionization. Then the tunneling process between the luminescence center and the trapping state is addressed. We describe the experimental implementation of methods recently developed to study these processes. We report theoretical models helping the data interpretation. We also present application to currently investigated materials. (topical review)
8th seminar on spectroscopic methods in environmental monitoring. Book of abstracts
International Nuclear Information System (INIS)
1995-01-01
Out of 28 short communications contained in the book of abstracts, 2 items were inputted to the INIS system. These deal with the use of X-ray fluorescence spectroscopy in trace analysis and the current development in radon detection methods. (Z.S.)
8th seminar on spectroscopic methods in environmental monitoring. Book of abstracts
Energy Technology Data Exchange (ETDEWEB)
NONE
1995-07-01
Out of 28 short communications contained in the book of abstracts, 2 items were inputted to the INIS system. These deal with the use of X-ray fluorescence spectroscopy in trace analysis and the current development in radon detection methods. (Z.S.).
Determination of copper in natural waters and sediments by extraction spectroscopic method
Digital Repository Service at National Institute of Oceanography (India)
Sarma, V.V.; Raju, G.R.K.
A sensitive extraction spectrophotometric method has been developed based on the formation and extraction of Cu(II)-neocuproine-rosenbengal into chloroform. The molar extinction coefficient of the system is 55.500 and Beer's law is obeyed up to 15...
Matulková, Irena; Císařová, Ivana; Vaněk, Přemysl; Němec, Petr; Němec, Ivan
2017-01-01
Three polymorphic modifications of bis(N-phenylbiguanidium(1+)) oxalate are reported, and their characterization is discussed in this paper. The non-centrosymmetric bis(N-phenylbiguanidium(1+)) oxalate (I), which was obtained from an aqueous solution at 313 K, belongs to the monoclinic space group Cc (a = 6.2560(2) Å, b = 18.6920(3) Å, c = 18.2980(5) Å, β = 96.249(1)°, V = 2127.0(1) Å3, Z = 4, R = 0.0314 for 4738 observed reflections). The centrosymmetric bis(N-phenylbiguanidium(1+)) oxalate (II) was obtained from an aqueous solution at 298 K and belongs to the monoclinic space group P21/n (a = 6.1335(3) Å, b = 11.7862(6) Å, c = 14.5962(8) Å, β = 95.728(2)°, V = 1049.90(9) Å3, Z = 4, R = 0.0420 for 2396 observed reflections). The cooling of the centrosymmetric phase (II) leads to the formation of bis(N-phenylbiguanidium(1+)) oxalate (III) (a = 6.1083(2) Å, b = 11.3178(5) Å, c = 14.9947(5) Å, β = 93.151(2)°, V = 1035.05(8) Å3, Z = 4, R = 0.0345 for 2367 observed reflections and a temperature of 110 K), which also belongs to the monoclinic space group P21/n. The crystal structures of the three characterized phases are generally based on layers of isolated N-phenylbiguanidium(1 +) cations separated by oxalate anions and interconnected with them by several types of N-H...O hydrogen bonds. The observed phases generally differ not only in their crystal packing but also in the lengths and characteristics of their hydrogen bonds. The thermal behaviour of the prepared compounds was studied using the DSC method in the temperature range from 90 K up to a temperature near the melting point of each crystal. The bis(N-phenylbiguanidium(1+)) oxalate (II) crystals exhibit weak reversible thermal effects on the DSC curve at 147 K (heating run). Further investigation of this effect, which was assigned to the isostructural phase transformation, was performed using FTIR, Raman spectroscopy and X-ray diffraction analysis in a wide temperature range.
Directory of Open Access Journals (Sweden)
Dongyan Shi
2016-01-01
Full Text Available This paper presents free vibration analysis of open and closed shells with arbitrary boundary conditions using a spectro-geometric-Ritz method. In this method, regardless of the boundary conditions, each of the displacement components of open and closed shells is represented simultaneously as a standard Fourier cosine series and several auxiliary functions. The auxiliary functions are introduced to accelerate the convergence of the series expansion and eliminate all the relevant discontinuities with the displacement and its derivatives at the boundaries. The boundary conditions are modeled using the spring stiffness technique. All the expansion coefficients are treated equally and independently as the generalized coordinates and determined using Rayleigh-Ritz method. By using this method, a unified vibration analysis model for the open and closed shells with arbitrary boundary conditions can be established without the need of changing either the equations of motion or the expression of the displacement components. The reliability and accuracy of the proposed method are validated with the FEM results and those from the literature.
Direct determination of 52 impurities content of phosphate rocks by spectroscopic method
International Nuclear Information System (INIS)
Harel, A.
1977-01-01
A direct method for the determination of 52 impurities content of phosphate rocks by dc-arc with the exposure of the cathode region only (0.5 and 0.8 mm below the upper electrode of the arc) instead of the entire arc is described. This method was applied to 31 elements in the 0.5 mm region and to Sc, Y, U, Th, and the rare earths in the 0.8 mm region. Great efforts were made at selecting the proper standard. The physico-chemical identity between the sample and the standard proved conditional on certain factors. Calcium meta phosphate with 20% graphite constituted a standard composition that was identical to the mineral material after suitable treatment. The identity between the standard and the sample was inferred from the temperature, electron density, evaporation rate and line intensity parameters
Structural and spectroscopic parameters of 2,4,6-trimethylbenzamide, using DFT method
International Nuclear Information System (INIS)
Catikkas, B.; Karakaya, N.
2010-01-01
Conformational analysis of 2,4,6-Trimethylbenzamide was carried out. The geometric parameters (bond length, bond angle and tortion angle) of the most stable conformer were calculated and the Infrared and Raman frequencies of fundamental modes were determined. All calculations have been made by using the B3LYP / 6-311+G(d,p) method. Calculated values were compared with the experimental ones. All calculations were carried out with the Gaussian03 and GaussView3.0 programs.
International Nuclear Information System (INIS)
Ribeiro, Carlos Magno R.; Souza, Nelson Angelo de
2007-01-01
This work describes a systematic method to be applied in undergraduate courses of organic chemistry, correlating infrared spectra, hydrogen and carbon-13 nuclear magnetic resonance, and mass spectra. To this end, a scheme and a table were developed to conduct the elucidation of the structure of organic compounds initially using infrared spectra. Interpretation of hydrogen and carbon-13 nuclear magnetic resonance spectra and of mass spectra is used to confirm the proposed structure. (author)
Identification of a type of defects in CdTe crystals by the piezo spectroscopic method
International Nuclear Information System (INIS)
Tarbajev, M.Yi.
1999-01-01
The dependence of line shifts and the photoluminescence line intensity of bound exciton complexes on the direction of elastic deformation are studied for CdTe crystals at 4.2 K. On the basis of the found differences in piezo optic behavior of excitons bound to neutral donors and acceptors, the method of identification of a type of defects in CdTe crystals is proposed
Directory of Open Access Journals (Sweden)
Friedrich RP
2015-06-01
Full Text Available Ralf P Friedrich,1 Christina Janko,1 Marina Poettler,1 Philipp Tripal,1 Jan Zaloga,1 Iwona Cicha,1 Stephan Dürr,1,2 Johannes Nowak,3 Stefan Odenbach,3 Ioana Slabu,4 Maik Liebl,4 Lutz Trahms,4 Marcus Stapf,5 Ingrid Hilger,5 Stefan Lyer,1 Christoph Alexiou1 1Department of Otorhinolaryngology, Head and Neck Surgery, Section of Experimental Oncology and Nanomedicine, University hospital Erlangen, 2Department of Otorhinolaryngology, Head and Neck Surgery, Section of Phoniatrics and Pediatric Audiology, University hospital Erlangen, Erlangen, 3Technische Universität Dresden, Chair of Magnetofluiddynamics, Measuring and Automation Technology, Dresden, 4Physikalisch-Technische Bundesanstalt Berlin, Berlin, 5Department of Radiology, Division of Diagnostic and Interventional Radiology, Experimental Radiology, University hospital Jena, Jena, Germany Abstract: Due to their special physicochemical properties, iron nanoparticles offer new promising possibilities for biomedical applications. For bench to bedside translation of superparamagnetic iron oxide nanoparticles (SPIONs, safety issues have to be comprehensively clarified. To understand concentration-dependent nanoparticle-mediated toxicity, the exact quantification of intracellular SPIONs by reliable methods is of great importance. In the present study, we compared three different SPION quantification methods (ultraviolet spectrophotometry, magnetic particle spectroscopy, atomic adsorption spectroscopy and discussed the shortcomings and advantages of each method. Moreover, we used those results to evaluate the possibility to use flow cytometric technique to determine the cellular SPION content. For this purpose, we correlated the side scatter data received from flow cytometry with the actual cellular SPION amount. We showed that flow cytometry provides a rapid and reliable method to assess the cellular SPION content. Our data also demonstrate that internalization of iron oxide nanoparticles in human
Poureshghi, Fatemeh; Ghandforoushan, Parisa; Safarnejad, Azam; Soltani, Somaieh
2017-01-01
Lamotrigine (an epileptic drug) interaction with human serum albumin (HSA) was investigated by fluorescence, UV-Vis, FTIR, CD spectroscopic techniques, and molecular modeling methods. Binding constant (K b ) of 5.74×10 3 and number of binding site of 0.97 showed that there is a slight interaction between lamotrigine and HSA. Thermodynamic studies was constructed using the flourimetric titrations in three different temperatures and the resulted data used to calculate the parameters using Vant Hoff equation. Decreased Stern Volmer quenching constant by enhanced temperature revealed the static quenching mechanism. Negative standard enthalpy (ΔH) and standard entropy (ΔS) changes indicated that van der Waals interactions and hydrogen bonds were dominant forces which facilitate the binding of Lamotrigine to HSA, the results were confirmed by molecular docking studies which showed no hydrogen binding. The FRET studies showed that there is a possibility of energy transfer between Trp214 and lamotrigine. Also the binding of lamotrigine to HSA in the studied concentrations was not as much as many other drugs, but the secondary structure of the HSA was significantly changed following the interaction in a way that α-helix percentage was reduced from 67% to 57% after the addition of lamotrigine in the molar ratio of 4:1 to HSA. According to the docking studies, lamotrigine binds to IB site preferably. Copyright © 2016. Published by Elsevier B.V.
Li, Cuiping; Liu, Youxun; Fu, Yun; Huang, Tengfei; Kang, Lixia; Li, Changzheng
2017-08-22
The bioactivity of drugs is attributed to their interaction with biological molecules, embodied in either their direct or indirect influence on enzyme activity and conformation. Di-2-pyridylketone hydrazine dithiocarbamate (DpdtC) exhibits significant antitumor activity in our preliminary study. We speculated that its activity may partly stem from enzyme inhibition due to strong metal chelating ability. To this end, we assessed its effect on catalase from erythrocytes and found evidence of inhibition, which was further confirmed by ROS determination in vivo. Thus, detailing the interaction between the agent and catalase via spectroscopic methods and molecular docking was required to obtain information on both the dynamics and thermodynamic parameters. The Lineweaver-Burk plot implied an uncompetitive pattern between DpdtC and catalase from beef liver, and IC 50 = ∼7 μM. The thermodynamic parameters from fluorescence quenching measurements indicated that DpdtC could bind to catalase with moderate affinity (K a = approximately 10 4 M -1 ). CD spectra revealed that DpdtC could significantly disrupt the secondary structure of catalase. Docking studies indicated that DpdtC bound to a flexible region of catalase, involving hydrogen bonds and salt bond; this was consistent with thermodynamic results from spectral investigations. Our data clearly showed that catalase inhibition of DpdtC was not due to direct chelation of iron from heme (killing), but through an allosteric effect. Thus, it can be concluded that the antiproliferative activity of DpdtC is partially attributed to its catalase inhibition.
Raman spectroscopic study of some chalcopyrite-xanthate flotation products
CSIR Research Space (South Africa)
Andreev, GN
2003-12-16
Full Text Available of normal vibrations of the corresponding individual compounds. The latter facilitated the Raman spectroscopic elucidation of the reaction products formed on the chalcopyrite surface in real industrial flotation conditions with a sodium isopropyl xanthate...
Torres-Climent, A.; Gomis, P.; Martín-Mata, J.; Bustamante, M. A.; Marhuenda-Egea, F. C.; Pérez-Murcia, M. D.; Pérez-Espinosa, A.; Paredes, C.; Moral, R.
2015-01-01
The objective of this work was to study the co-composting process of wastes from the winery and distillery industry with animal manures, using the classical chemical methods traditionally used in composting studies together with advanced instrumental methods (thermal analysis, FT-IR and CPMAS 13C NMR techniques), to evaluate the development of the process and the quality of the end-products obtained. For this, three piles were elaborated by the turning composting system, using as raw materials winery-distillery wastes (grape marc and exhausted grape marc) and animal manures (cattle manure and poultry manure). The classical analytical methods showed a suitable development of the process in all the piles, but these techniques were ineffective to study the humification process during the composting of this type of materials. However, their combination with the advanced instrumental techniques clearly provided more information regarding the turnover of the organic matter pools during the composting process of these materials. Thermal analysis allowed to estimate the degradability of the remaining material and to assess qualitatively the rate of OM stabilization and recalcitrant C in the compost samples, based on the energy required to achieve the same mass losses. FT-IR spectra mainly showed variations between piles and time of sampling in the bands associated to complex organic compounds (mainly at 1420 and 1540 cm-1) and to nitrate and inorganic components (at 875 and 1384 cm-1, respectively), indicating composted material stability and maturity; while CPMAS 13C NMR provided semi-quantitatively partition of C compounds and structures during the process, being especially interesting their variation to evaluate the biotransformation of each C pool, especially in the comparison of recalcitrant C vs labile C pools, such as Alkyl /O-Alkyl ratio. PMID:26418458
Torres-Climent, A; Gomis, P; Martín-Mata, J; Bustamante, M A; Marhuenda-Egea, F C; Pérez-Murcia, M D; Pérez-Espinosa, A; Paredes, C; Moral, R
2015-01-01
The objective of this work was to study the co-composting process of wastes from the winery and distillery industry with animal manures, using the classical chemical methods traditionally used in composting studies together with advanced instrumental methods (thermal analysis, FT-IR and CPMAS 13C NMR techniques), to evaluate the development of the process and the quality of the end-products obtained. For this, three piles were elaborated by the turning composting system, using as raw materials winery-distillery wastes (grape marc and exhausted grape marc) and animal manures (cattle manure and poultry manure). The classical analytical methods showed a suitable development of the process in all the piles, but these techniques were ineffective to study the humification process during the composting of this type of materials. However, their combination with the advanced instrumental techniques clearly provided more information regarding the turnover of the organic matter pools during the composting process of these materials. Thermal analysis allowed to estimate the degradability of the remaining material and to assess qualitatively the rate of OM stabilization and recalcitrant C in the compost samples, based on the energy required to achieve the same mass losses. FT-IR spectra mainly showed variations between piles and time of sampling in the bands associated to complex organic compounds (mainly at 1420 and 1540 cm-1) and to nitrate and inorganic components (at 875 and 1384 cm-1, respectively), indicating composted material stability and maturity; while CPMAS 13C NMR provided semi-quantitatively partition of C compounds and structures during the process, being especially interesting their variation to evaluate the biotransformation of each C pool, especially in the comparison of recalcitrant C vs labile C pools, such as Alkyl /O-Alkyl ratio.
A Spectroscopic Method for Determining Free Iodine in Iodinated Fatty-Acid Esters
Klyubin, V. V.; Klyubina, K. A.; Makovetskaya, K. N.
2018-01-01
It is shown that the concentration of free iodine in samples of iodinated fatty-acid esters can be measured using the electronic absorption spectra of their solutions in ethanol. The method proposed is rather simple in use and highly sensitive, allowing detection of presence of less than 10 ppm of free iodine in iodinated compounds. It is shown using the example of Lipiodol that this makes it possible to easily detect small amounts of free iodine in samples containing bound iodine in concentrations down to 40 wt %.
International Nuclear Information System (INIS)
Verma, H.R.
2007-01-01
This book is a blend of analytical methods based on the phenomenon of atomic and nuclear physics. It comprises comprehensive presentations about X-ray Fluorescence (XRF), Moessbauer Spectroscopy (MS), X-ray Photoelectron Spectroscopy (XPS), Neutron- Activation Analysis (NAA), Particle Induced X-ray Emission Analysis (PIXE), Rutherford Backscattering Analysis (RBS), Elastic Recoil Detection (ERD), Nuclear Reaction Analysis (NRA), Particle Induced Gamma-ray Emission Analysis (PIGE), and Accelerator Mass Spectrometry (AMS). These techniques are commonly applied in the fields of medicine, biology, environmental studies, archaeology or geology et al. and pursued in major international research laboratories. (orig.)
Investigation of the impurity transport in the ASDEX tokamak by spectroscopical methods
International Nuclear Information System (INIS)
Krieger, K.W.
1990-12-01
Plasma impurities: a central problem of controlled thermonuclear fusion; magnetic plasma confinement in a Tokamak; methods to the determination of plasma impurity transport coefficients - by temporally modulated gas admission; the transport equation for impurities; neoclassical and anomalous transport; harmonic analysis of time-dependent signals; solutions of the transport equation; experimental equipment and measurements; measuring results - consistency of simple transport models with radial phase measurements; linearity of the transport processes; plasma disturbance by impurity injection; determination of the diffusion coefficient by simplified transport models; comparison of transport models for impurities and background plasma; measurements of the impurity transport at the plasma edge by high modulation frequencies. (AH)
Directory of Open Access Journals (Sweden)
Sang-Wook Kang
2016-03-01
Full Text Available A new formulation for the non-dimensional dynamic influence function method, which was developed by the authors, is proposed to efficiently extract eigenvalues and mode shapes of clamped plates with arbitrary shapes. Compared with the finite element and boundary element methods, the non-dimensional dynamic influence function method yields highly accurate solutions in eigenvalue analysis problems of plates and membranes including acoustic cavities. However, the non-dimensional dynamic influence function method requires the uneconomic procedure of calculating the singularity of a system matrix in the frequency range of interest for extracting eigenvalues because it produces a non-algebraic eigenvalue problem. This article describes a new approach that reduces the problem of free vibrations of clamped plates to an algebraic eigenvalue problem, the solution of which is straightforward. The validity and efficiency of the proposed method are illustrated through several numerical examples.
Zhang, Hua-xin; Xiong, Hang-xing; Li, Li-wei
2016-05-01
Icotinib is a highly-selective epidermal growth factor receptor tyrosine kinase inhibitor with preclinical and clinical activity in non-small cell lung cancer, which has been developed as a new targeted anti-tumor drug in China. In this work, the interaction of icotinib and human serum albumin (HSA) were studied by three-dimensional fluorescence spectra, ultraviolet spectra, circular dichroism (CD) spectra, molecular probe and molecular modeling methods. The results showed that icotinib binds to Sudlow's site I in subdomain IIA of HSA molecule, resulting in icotinib-HSA complexes formed at ground state. The number of binding sites, equilibrium constants, and thermodynamic parameters of the reaction were calculated at different temperatures. The negative enthalpy change (ΔHθ) and entropy change (ΔSθ) indicated that the structure of new complexes was stabilized by hydrogen bonds and van der Waals power. The distance between donor and acceptor was calculated according to Förster's non-radiation resonance energy transfer theory. The structural changes of HSA caused by icotinib binding were detected by synchronous spectra and circular dichroism (CD) spectra. Molecular modeling method was employed to unfold full details of the interaction at molecular level, most of which could be supported by experimental results. The study analyzed the probability that serum albumins act as carriers for this new anticarcinogen and provided fundamental information on the process of delivering icotinib to its target tissues, which might be helpful in understanding the mechanism of icotinib in cancer therapy.
Nguyen Van Do, Vuong
2018-04-01
In this paper, a modified Kirchhoff theory is presented for free vibration analyses of functionally graded material (FGM) plate based on modified radial point interpolation method (RPIM). The shear deformation effects are taken account into modified theory to ignore the locking phenomenon of thin plates. Due to the proposed refined plate theory, the number of independent unknowns reduces one variable and exists with four degrees of freedom per node. The simulated free vibration results employed by the modified RPIM are compared with the other analytical solutions to verify the effectiveness and the accuracy of the developed mesh-free method. Detail parametric studies of the proposed method are then conducted including the effectiveness of thickness ratio, boundary condition and material inhomogeneity on the sample problems of square plates. Results illustrated that the modified mesh-free RPIM can effectively predict the numerical calculation as compared to the exact solutions. The obtained numerical results are indicated that the proposed method are stable and well accurate prediction to evaluate with other published analyses.
Energy Technology Data Exchange (ETDEWEB)
Gamby, Jean [Universite Pierre et Marie Curie - Paris 6, CNRS-UPR 15, Laboratoire Interfaces et Systemes Electrochimiques, 4 Place Jussieu, Case Courrier 133, 75252 Paris Cedex 05 (France)], E-mail: jean.gamby@upmc.fr; Pailleret, Alain [Universite Pierre et Marie Curie - Paris 6, CNRS-UPR 15, Laboratoire Interfaces et Systemes Electrochimiques, 4 Place Jussieu, Case Courrier 133, 75252 Paris Cedex 05 (France); Clodic, Carol Boucher; Pradier, Claire-Marie [Universite Pierre et Marie Curie - Paris 6, CNRS-UMR 7609, Laboratoire de Reactivite de Surface, 4 Place Jussieu, Case Courrier 178, 75252 Paris Cedex 05 (France); Tribollet, Bernard [Universite Pierre et Marie Curie - Paris 6, CNRS-UPR 15, Laboratoire Interfaces et Systemes Electrochimiques, 4 Place Jussieu, Case Courrier 133, 75252 Paris Cedex 05 (France)
2008-12-01
We studied biofilm formation on stainless steel occurring in a drinking water distribution system which operated in parallel at 20 and 37 deg. C, in order to focus on the effect of temperature rather than on other operational and water quality parameters. A surface conditioning step was followed as a function of time on this material until adhesion of bacterial colonies by using microscopic methods: scanning electron microscopy (SEM) and atomic force microscopy (AFM); a spectroscopic method: polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS), and an electrochemical method: rotating disk electrode (RDE). Correlations between surface analysis, the duration of immersion of the sample and the influence of temperature have been identified clearly before bacterial adhesion. In cold water, these results showed an initial conditioning step of surface occurring during the first 8 days, with detection of superficial acidic functions grafted on surface, until adsorption of proteins. After 12 days, formation of independent bacteria microcolonies, reaching 2-3 {mu}m in length was observed. In tepid water, the first step was reduced to 2 days during which carbonates, acidic functions, and proteins were detected. After 90 days, the biofilm entered in a stable population state, which appeared as a bacteria rich film, including possibly Legionella. The spatial variation of the biofilm was limited as deduced from the thickness determination (about 4 {mu}m for 3-month period), using a RDE. The combination of these different techniques confirms successive steps for biofilm formation on stainless steel in a tap water. Then, we scrutinized the external near environment of bacteria including extracellular polymeric substances (EPS) and then further characterize the morphology of dominant bacteria (shape, size, flagellum) on gold substrate by AFM in air.
International Nuclear Information System (INIS)
Gamby, Jean; Pailleret, Alain; Clodic, Carol Boucher; Pradier, Claire-Marie; Tribollet, Bernard
2008-01-01
We studied biofilm formation on stainless steel occurring in a drinking water distribution system which operated in parallel at 20 and 37 deg. C, in order to focus on the effect of temperature rather than on other operational and water quality parameters. A surface conditioning step was followed as a function of time on this material until adhesion of bacterial colonies by using microscopic methods: scanning electron microscopy (SEM) and atomic force microscopy (AFM); a spectroscopic method: polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS), and an electrochemical method: rotating disk electrode (RDE). Correlations between surface analysis, the duration of immersion of the sample and the influence of temperature have been identified clearly before bacterial adhesion. In cold water, these results showed an initial conditioning step of surface occurring during the first 8 days, with detection of superficial acidic functions grafted on surface, until adsorption of proteins. After 12 days, formation of independent bacteria microcolonies, reaching 2-3 μm in length was observed. In tepid water, the first step was reduced to 2 days during which carbonates, acidic functions, and proteins were detected. After 90 days, the biofilm entered in a stable population state, which appeared as a bacteria rich film, including possibly Legionella. The spatial variation of the biofilm was limited as deduced from the thickness determination (about 4 μm for 3-month period), using a RDE. The combination of these different techniques confirms successive steps for biofilm formation on stainless steel in a tap water. Then, we scrutinized the external near environment of bacteria including extracellular polymeric substances (EPS) and then further characterize the morphology of dominant bacteria (shape, size, flagellum) on gold substrate by AFM in air
International Nuclear Information System (INIS)
Naitoh, Masanori; Uchida, Shunsuke; Koshizuka, Seiichi; Ninokata, Hisashi; Anahara, Naoki; Dosaki, Koji; Katono, Kenichi; Akiyama, Minoru; Saitoh, Hiroaki
2007-01-01
Problems in major components and structural materials in nuclear power plants have often been caused by flow induced vibration, corrosion and their overlapping effects. In order to establish safe and reliable plant operation, it is necessary to predict future problems for structural materials based on combined analyses of flow dynamics and corrosion and to mitigate them before they become serious issues for plant operation. An innovative method for flow induced vibration of structures in two phase flow by combined analyses of three dimensional flow dynamics and structures is to be introduced. (author)
International Nuclear Information System (INIS)
Ngo, Vo Ke Thanh; Huynh, Trong Phat; Nguyen, Dang Giang; Nguyen, Hoang Phuong Uyen; Lam, Quang Vinh; Huynh, Thanh Dat
2015-01-01
Gold nanobipyramids (NBPs) have attracted much attention because they have potential for applications in smart sensing devices, such as medical diagnostic equippments. This is due to the fact that they show more advantageous plasmonic properties than other gold nanostructures. We describe a chemical reduction method for synthesizing NBPs using conventional heating with ascorbic acid reduction and cetyltrimethylamonium bromide (CTAB) + AgNO_3 as capping agents. The product was characterized by ultraviolet–visible spectroscopy (UV–vis), Fourier transmission infrared spectroscopy (FTIR), transmission electron microscopy (TEM), x-ray powder diffraction (XRD). The results showed that gold nanoparticles were formed with bipyramid shape (tip-to-tip distance of 88.4 ± 9.4 nm and base length of 29.9 ± 3.2 nm) and face-centered-cubic crystalline structure. Optimum parameters for preparation of NBPs are also found. (paper)
Thanh Ngo, Vo Ke; Phat Huynh, Trong; Giang Nguyen, Dang; Phuong Uyen Nguyen, Hoang; Lam, Quang Vinh; Dat Huynh, Thanh
2015-12-01
Gold nanobipyramids (NBPs) have attracted much attention because they have potential for applications in smart sensing devices, such as medical diagnostic equippments. This is due to the fact that they show more advantageous plasmonic properties than other gold nanostructures. We describe a chemical reduction method for synthesizing NBPs using conventional heating with ascorbic acid reduction and cetyltrimethylamonium bromide (CTAB) + AgNO3 as capping agents. The product was characterized by ultraviolet-visible spectroscopy (UV-vis), Fourier transmission infrared spectroscopy (FTIR), transmission electron microscopy (TEM), x-ray powder diffraction (XRD). The results showed that gold nanoparticles were formed with bipyramid shape (tip-to-tip distance of 88.4 ± 9.4 nm and base length of 29.9 ± 3.2 nm) and face-centered-cubic crystalline structure. Optimum parameters for preparation of NBPs are also found.
Xu, Hongliang; Yao, Nannan; Xu, Haoran; Wang, Tianshi; Li, Guiying; Li, Zhengqiang
2013-01-01
This study investigated the interaction between eupatorin and bovine serum albumin (BSA) using ultraviolet-visible (UV-vis) absorption, fluorescence, synchronous fluorescence, circular dichroism (CD) spectroscopies, and molecular modeling at pH 7.4. Results of UV-vis and fluorescence spectroscopies illustrated that BSA fluorescence was quenched by eupatorin via a static quenching mechanism. Thermodynamic parameters revealed that hydrophobic and electrostatic interactions played major roles in the interaction. Moreover, the efficiency of energy transfer, and the distance between BSA and acceptor eupatorin, were calculated. The effects of eupatorin on the BSA conformation were analyzed using UV-vis, CD, and synchronous fluorescence. Finally, the binding of eupatorin to BSA was modeled using the molecular docking method. PMID:23839090
International Nuclear Information System (INIS)
Klose, G.
1999-01-01
Lyotropic mesophases possess lattice dimensions of the order of magnitude of the length of their molecules. Consequently, the first Bragg reflections of such systems appear at small scattering angles (small angle scattering). A combination of scattering and NMR methods was applied to study structural properties of POPC/C 12 E n mixtures. Generally, the ranges of existence of the liquid crystalline lamellar phase, the dimension of the unit-cell of the lamellae and important structural parameters of the lipid and surfactant molecules in the mixed bilayers were determined. With that the POPC/C 12 E 4 bilayer represents one of the best structurally characterized mixed model membranes. It is a good starting system for studying the interrelation with other e.g. dynamic or thermodynamic properties. (K.A.)
Molecular structure, vibrational spectroscopic studies and natural
Indian Academy of Sciences (India)
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. The theoretical spectrogram for FTIR spectra of the title molecule has been constructed.
vibrational spectroscopic investigation of some hofmann
African Journals Online (AJOL)
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Hofmann type compounds are the members of the metal organic frameworks or coordination ... sieves, in sensing devices, as hosts for smaller guest molecules, in non- .... 1422 vs. 1421 s. 1422 s. 1420 s νring + δ(CH). 1279 w. 1290 w. 1288 w.
VIBRATIONAL SPECTROSCOPIC SENSORS Fundamentals, Instrumentation and Applications
Kraft, Martin
In textbook descriptions of chemical sensors, almost invariably a chemical sensor is described as a combination of a (dumb) transducer and a (smart) recognition layer. The reason for this is that most transducers, while (reasonably) sensitive, have limited analyte specificity. This is in particular true for non-optical, e.g. mass-sensitive or electrochemical systems, but also many optical transducers are as such incapable of distinguishing between different substances. Consequently, to build sensors operational in multicomponent environments, such transducers must be combined with physicochemical, chemical or biochemical recognition systems providing the required analyte specificity. Although advancements have been made in this field over the last years, selective layers are frequently not (yet) up to the demands set by industrial or environmental applications, in particular when operated over prolonged periods of time. Another significant obstacle are cross-sensitivities that may interfere with the analytical accuracy. Together, these limitations restrict the real-world applicability of many otherwise promising chemical sensors.
Flux-line response in 2H-NbSe 2 investigated by means of the vibrating superconductor method
D'Anna, G.; André, M.-O.; Benoit, W.; Rodríguez, E.; Rodríguez, D. S.; Luzuriaga, J.; Wasczak, J. V.
1993-12-01
We measure transverse AC losses in the low- and high-amplitude regime of 2H-NbSe 2 single crystals using vibrating superconductor methods. The measurements are sensitive to small deviations of the critical state. The data constitute evidence for a peak effect of the critical current as a function of the temperature in this compound. We construct in the H- T phase diagram the “peak-effect” line which is supposed to mark an abrupt cross-over in the vortex-pinning regime.
A quality control method by ultrasonic vibration energy and diagnosis system at trimming process
International Nuclear Information System (INIS)
Suh, Chang Min; Song, Gil Ho; Pyoun, Young Shik
2007-01-01
In this paper, the characteristics in mechanical properties of ultrasonic cold forging treatment (UCFT) used for the trimming knife and the effects of ultrasonic vibration energy (UVE) into the trimming process on the state of the strip cutting face were studied. And a diagnosis system to quality control for trimming knife and strip cutting face was developed and installed in plant. By the plant application of UCFT, service life of knife was more increased over 100% than that of conventional knife and using the developed diagnosis system, the knife breakage and saw ear have been perfectly detected and quality control of trimming face is effectively obtained
Synthesis and spectroscopic study of CdS nanoparticles using hydrothermal method
AL-Mamoori, Mohammed H. K.; Mahdi, Dunia K.; Al-Shrefi, Saif M.
2018-05-01
In this work, cadmium sulfide nanoparticles (powder) with diameter 50.8 nm was prepared using hydrothermal method. The structural and optical properties of CdS nanoparticles was studied by X-ray diffraction, FESEM, EDS, FTIR, UV-Diffuse Reflectance spectroscopy and Photoluminance spectrum. X-ray diffraction reveal the formation the purity of prepared phase of CdS particles with hexagonal wurtzite structure with particle size 31.8nm by using sheerer equation. The energy dispersion scattering (EDS) examination explains that the sample is composed of a large amount of Cd and S which are exactly CdS nanoparticles and there is a very small trace of (Zn) and (O) element observed because of there is a small pollutions in the measurement place of samples. FESEM shows the spherical shape of nanoparticles with around 50.8 nm diameter. The optical absorption spectral study identified the red shift of the sample in comparison to bulk ZnO in three dimensions. Photoluminance spectrum (PL) at room temperature showed that there are two luminescence peaks at 433.14 nm and 518.21nm. Samples demonstrate a sharp emission band at around 433.18 nm, which is attributed to the typical exciton luminescence. The broad band at 518.21nm which were attributed to the trapped luminescence. The green emission band at 518.21 nm was associated with the emission due to electronic transition from the conduction band to an accepter level due to interstitial sulphur ion.
The development of high-resolution spectroscopic methods and their use in atomic structure studies
International Nuclear Information System (INIS)
Poulsen, O.
1984-01-01
This thesis discusses work performed during the last nine years in the field of atomic spectroscopy. Several high-resolution techniques, ranging from quantum beats, level crossings, rf-laser double resonances to nonlinear field atom interactions, have been employed. In particular, these methods have been adopted and developed to deal with fast accelerated atomic or ionic beams, allowing studies of problems in atomic-structure theory. Fine- and hyperfine-structure determinations in the He I and Li I isoelectronic sequences, in 51 V I, and in 235 U I, II have permitted a detailed comparison with ab initio calculations, demonstrating the change in problems when going towards heavier elements or higher ionization stage. The last part of the thesis is concerned with the fundamental question of obtaining very high optical resolution in the interaction between a fast accelerated atom or ion beam and a laser field, this problem being the core in the continuing development of atomic spectroscopy necessary to challenge the more precise and sophisticated theories advanced. (Auth.)
Study on interaction of Ligupurpuroside A with bovine serum albumin by multi-spectroscopic methods
Energy Technology Data Exchange (ETDEWEB)
Shen, Liang-liang [College of Life Sciences, Shenzhen Key Laboratory of Marine Bioresources and Ecology/Shenzhen Key Laboratory of Microbial Genetic Engineering, Shenzhen 518060 (China); Xu, Hong, E-mail: xuhong@szu.edu.cn [College of Life Sciences, Shenzhen Key Laboratory of Marine Bioresources and Ecology/Shenzhen Key Laboratory of Microbial Genetic Engineering, Shenzhen 518060 (China); Huang, Feng-wen; Li, Yi; Xiao, Jie; Xiao, Hua-feng; Ying, Ming; Tian, Sheng-li; Yang, Zhen; Liu, Gang; Hu, Zhang-li [College of Life Sciences, Shenzhen Key Laboratory of Marine Bioresources and Ecology/Shenzhen Key Laboratory of Microbial Genetic Engineering, Shenzhen 518060 (China); He, Zhen-dan, E-mail: hezhendan@126.com [School of Medicine, Shenzhen University, Shenzhen 518060 (China); Zhou, Kai [Shenzhen Marine Environment and Resource Monitoring Center, Shenzhen 518060 (China)
2014-10-15
The interaction of Ligupurpuroside A with bovine serum albumin (BSA) has been investigated by fluorescence spectra, UV–vis absorption spectra, three-dimensional (3D) fluorescence spectra, synchronous fluorescence spectra and circular dichroism (CD) spectra along with a molecular docking method. The fluorescence experiments indicate that Ligupurpuroside A can quench the intrinsic fluorescence of BSA through a combined quenching way at the low concentration of Ligupurpuroside A, and a static quenching procedure at the high concentration. The thermodynamic analysis suggests that hydrogen bonds and van der Waals forces are the main forces between BSA and Ligupurpuroside A. According to the theory of Förster's non-radiation energy transfer, the binding distance between BSA and Ligupurpuroside A was calculated to be 2.73 nm, which implies that energy transfer occurs between BSA and Ligupurpuroside A. All these experimental results have been validated by the protein–ligand docking studies which show that Ligupurpuroside A binds to the residues located in the hydrophobic cavity on subdomain IIA of BSA. In addition, conformation change of BSA was observed from three-dimensional fluorescence spectra, synchronous fluorescence spectra and circular dichroism spectra under experimental conditions. - Highlights: • The interaction of Ligupurpuroside A with BSA was investigated. • The fluorescence quenching of BSA induced by Ligupurpuroside A is a combined quenching process. • The main interaction forces were hydrogen bonds and van der Waals forces. • Ligupurpuroside A binding results in a decrease in α-helix.
Electronic state of cerium-based catalysts studied by spectroscopic methods (XPS, XAS)
International Nuclear Information System (INIS)
Le Normand, F.; Bernhardt, P.; Hilaire, L.; Kili, K.; Maire, G.; Krill, G.
1987-01-01
X-ray Photoelectron Spectroscopy (XPS) of the 3d core level of cerium and X-ray Absorption Spectroscopy (XAS) of the L III absorption edge of cerium have been used to study Pd/CeO 2 , Pd-Ce/γAl 2 O 3 and Ce/γAl 2 O 3 catalysts. The oxidation state of cerium was found to decrease with decreasing amounts of cerium on the surface. It was quite close to III for very low contents of cerium (2-3%). For higher cerium contents the oxidation state was nearer to IV but differences between the two methods were found, owing to the fact that XAS is a volume sensitive probe. The oxidation state of cerium was also lower for Pd-Ce/γAl 2 O 3 than for Ce/γAl 2 O 3 , suggesting the formation of Ce III OCl, chlorine coming from the precursor salt of palladium. 15 refs.; 5 figs.; 1 table
International Nuclear Information System (INIS)
Tabassum, Sartaj; Chandra Sharma, Girish; Arjmand, Farukh; Azam, Ameer
2010-01-01
A new nano dimensional heterobimetallic Cu-Sn containing complex as a potential drug candidate was designed, synthesized and characterized by analytical and spectral methods. The electronic absorption and electron paramagnetic resonance parameters of the complex revealed that the Cu(II) ion exhibits a square pyramidal geometry with the two pyrazole nitrogen atoms, the amine nitrogen atom and the carboxylate oxygen of the phenyl glycine chloride ligand located at the equatorial sites and the coordinated chloride ion occupying an apical position. 119 Sn NMR spectral data showed a hexa-coordinated environment around the Sn(IV) metal ion. TEM, AFM and XRD measurements illustrate that the complex could induce the condensation of CT-DNA to a particulate nanostructure. The interaction of the Cu-Sn complex with CT-DNA was investigated by UV-vis absorption and emission spectroscopy, as well as cyclic voltammetric measurements. The results indicated that the complex interacts with DNA through an electrostatic mode of binding with an intrinsic binding constant K b = 8.42 x 10 4 M -1 . The Cu-Sn complex exhibits effective cleavage of pBR322 plasmid DNA by an oxidative cleavage mechanism, monitored at different concentrations both in the absence and in the presence of reducing agents.
Energy Technology Data Exchange (ETDEWEB)
Tabassum, Sartaj; Chandra Sharma, Girish; Arjmand, Farukh [Department of Chemistry, Aligarh Muslim University, Aligarh-202002 (India); Azam, Ameer [Center of Excellence in Materials Science (Nanomaterials), Department of Applied Physics, Aligarh Muslim University, Aligarh 202002, UP (India)
2010-05-14
A new nano dimensional heterobimetallic Cu-Sn containing complex as a potential drug candidate was designed, synthesized and characterized by analytical and spectral methods. The electronic absorption and electron paramagnetic resonance parameters of the complex revealed that the Cu(II) ion exhibits a square pyramidal geometry with the two pyrazole nitrogen atoms, the amine nitrogen atom and the carboxylate oxygen of the phenyl glycine chloride ligand located at the equatorial sites and the coordinated chloride ion occupying an apical position. {sup 119}Sn NMR spectral data showed a hexa-coordinated environment around the Sn(IV) metal ion. TEM, AFM and XRD measurements illustrate that the complex could induce the condensation of CT-DNA to a particulate nanostructure. The interaction of the Cu-Sn complex with CT-DNA was investigated by UV-vis absorption and emission spectroscopy, as well as cyclic voltammetric measurements. The results indicated that the complex interacts with DNA through an electrostatic mode of binding with an intrinsic binding constant K{sub b} = 8.42 x 10{sup 4} M{sup -1}. The Cu-Sn complex exhibits effective cleavage of pBR322 plasmid DNA by an oxidative cleavage mechanism, monitored at different concentrations both in the absence and in the presence of reducing agents.
Higher-order interactions in molecular collisions studied by a novel laser spectroscopic method
International Nuclear Information System (INIS)
Kajita, M.; Tachikawa, M.; Shimizu, T.
1986-01-01
This is the first systematic experiment to study the characteristics of the dipole-quadrupole and dipole-induced dipole interactions as well as the dipole-dipole interaction. The authors developed a new method to measure the relaxation rate constant of a weak IR transition. The absorption cell is introduced inside the CO/sub 2/ laser cavity to improve sensitivity. The transient oscillation superimposed on the cw laser output is observed when the Stark pulse is applied to the absorbing molecules. The absorption increases when the better coincidence between the laser and absorption lines is obtained by application of the Stark voltage. The absorption decreases for a larger Stark voltage. The sign of the signal depends on whether the absorption intensity increases or decreases due to the Stark field. Since pressure broadening modifies the absorption line shape, the sign of the signal changes when the pressure is increased. The relaxation rate constant can be determined by observing the sign of the signal. The experiment is performed with the frequency coincidence between the CH/sub 3/CN ν/sub 7//sup r/ R(6.6) line and the CO/sub 2/ laser 9.4-μm R(22) line. The relaxation rate constants against various foreign gas molecules (polar molecules, nonpolar linear molecules, and spherical atoms and molecules) have been determined
Arjunan, V.; Santhanam, R.; Marchewka, M. K.; Mohan, S.; Yang, Haifeng
2015-11-01
Tapentadol is a novel opioid pain reliever drug with a dual mechanism of action, having potency between morphine and tramadol. Quantum chemical calculations have been carried out for tapentadol hydrochloride (TAP.Cl) to determine the properties. The geometry is optimised and the structural properties of the compound were determined from the optimised geometry by B3LYP method using 6-311++G(d,p), 6-31G(d,p) and cc-pVDZ basis sets. FT-IR and FT-Raman spectra are recorded in the solid phase in the region of 4000-400 and 4000-100 cm-1, respectively. Frontier molecular orbital energies, LUMO-HOMO energy gap, ionisation potential, electron affinity, electronegativity, hardness and chemical potential are also calculated. The stability of the molecule arising from hyperconjugative interactions and charge delocalisation has been analysed using NBO analysis. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule are analysed.
Energy Technology Data Exchange (ETDEWEB)
Zhou, Shui-Ting; Huang, Hong-Wu [Hunan University, Changsha (China); Chiu, Yi-Jui; Yu, Guo-Fei [Xiamen University of Technology, Xiamen (China); Yang, Chia-Hao [Taipei Chengshih University of Science and Technology, Taipei (China); Jian, Sheng-Rui [I-Shou University, Kaohsiung (China)
2017-02-15
The Assumed mode method (AMM) and Finite element method (FEM) were used. Their results were compared to investigate the coupled shaft-torsion, disk-transverse, and blade-bending vibrations in a flexible-disk rotor system. The blades were grouped with a spring. The flexible-disk rotor system was divided into three modes of coupled vibrations: Shaft-disk-blade, disk-blade, and blade-blade. Two new modes of coupled vibrations were introduced, namely, lacing wires-blade and lacing wires-disk-blade. The patterns of change of the natural frequencies and mode shapes of the system were discussed. The results showed the following: first, mode shapes and natural frequencies varied, and the results of the AMM and FEM differed; second, numerical calculation results showed three influencing factors on natural frequencies, namely, the lacing wire constant, the lacing wire location, and the flexible disk; lastly, the flexible disk could affect the stability of the system as reflected in the effect of the rotational speed.
Li, Xue-chen; Jia, Peng-ying; Liu, Zhi-hui; Li, Li-chun; Dong, Li-fang
2008-12-01
In the present paper, stable glow discharges were obtained in air at low pressure with a dielectric barrier surface discharge device. Light emission from the discharge was detected by photomultiplier tubes and the research results show that the light signal exhibited one discharge pulse per half cycle of the applied voltage. The light pulses were asymmetric between the positive half cycle and the negative one of the applied voltage. The images of the glow surface discharge were processed by Photoshop software and the results indicate that the emission intensity remained almost constant for different places with the same distance from the powered electrode, while the emission intensity decreased with the distance from the powered electrode increasing. In dielectric barrier discharge, net electric field is determined by the applied voltage and the wall charges accumulated on the dielectric layer during the discharge, and consequently, it is important to obtain information about the net electric field distribution. For this purpose, optical emission spectroscopy method was used. The distribution of the net electric field can be deduced from the intensity ratio of spectral line 391.4 nm emitted from the first negative system of N2+ (B 2sigma u+ -->X 2sigma g+) to 337.1 nm emitted from the second positive system of N2 (C 3IIu-B 3IIg). The research results show that the electric field near the powered electric field is higher than at the edge of the discharge. These experimental results are very important for numerical study and industrial application of the surface discharge.
Energy Technology Data Exchange (ETDEWEB)
Safarnejad, Azam; Shaghaghi, Masoomeh [Department of Chemistry, Payame Noor University, P.O. Box. 19395-3697, Tehran (Iran, Islamic Republic of); Dehghan, Golamreza [Department of Biology, Faculty of Natural Sciences, University of Tabriz, Tabriz (Iran, Islamic Republic of); Soltani, Somaieh, E-mail: soltanisomaieh@gmail.com [Drug applied research center and pharmacy faculty, Tabriz University of Medical Sciences, Tabriz (Iran, Islamic Republic of)
2016-08-15
Carvedilol (CAR) binding to human and bovine serum albumins (HSA and BSA) was studied using fluorescence, UV–vis absorption and Fourier transform infrared spectroscopy (FTIR) and molecular docking techniques at different temperatures (288, 298 and 308 K) under physiologic pH. Results obtained from fluorescence data indicated that values of binding sites (n), effective quenching constants (Ka) and binding constants (K{sub b}) decreased under higher temperature and that the quenching mechanism was static. The thermodynamic parameters including enthalpy (ΔH), entropy (ΔS) and Gibb's free energy (ΔG) changes were calculated by the van't Hoff equation and these data showed that hydrogen bonds and Van der Waals contacts were the main binding force in HSA–CAR and BSA–CAR systems. Binding distance (r) between HSA–CAR and BSA–CAR were calculated by the Förster (fluorescence resonance energy transfer (FRET)) method. FTIR absorption studies showed that the secondary structure was changed according to the interaction of HSA/BSA and CAR. Results determined by molecular docking were in agreement with thermodynamic and FRET data and confirmed that the binding mechanism of Carvedilol to HSA and BSA is different. - Highlights: • The quenching mechanism between Carvedilol and HSA /BSA is a static process. • Hydrogen bonds and Van der Waals contacts were stabilized the Carvedilol albumin complexes. • Molecular modeling simulations confirmed the fluorescence spectroscopy and FRET analysis. • According to the binding mechanism differences between HSA and BSA, the results of BSA experiments could not be applied for HSA binding.
International Nuclear Information System (INIS)
Zhong, Jianfeng; Zhong, Shuncong; Zhang, Qiukun; Lu, Huancai; Zhuang, Yizhou; Fu, Xinbin
2017-01-01
A non-projection fringe vision measurement system suitable for vibration monitoring was proposed by using the concept of a 2D optical coherence vibration tomography (2D-OCVT) technique. An artificial quasi-interferogram fringe pattern (QIFP), similar to the interferogram of the 2D-OCVT system, was pasted onto the surface of a vibrating structure as a sensor. Image sequences of the QIFP were captured by a high-speed CMOS camera that worked as a detector. It was possible to obtain both the in-plane and out-of-plane vibration simultaneously. The in-plane vibration was obtained by tracking the center of the imaged QIFP using an image cross-correlation method, whilst the out-of-plane vibration was obtained from the changes in period density of the imaged QIFP. The influence of the noise sources from the CMOS image sensor, together with the effect of the imaging distance, the period density of the QIFP and also the key parameters of the fringe density enhanced by the spectrum correction method on the accuracy of the displacement measurement, were investigated by numerical simulations and experiments. Compared with the results from a conventional accelerometer-based measurement system, the proposed method was demonstrated to be an effective and accurate technique for measuring structural vibration without introducing any extra mass from the accelerometer. The significant advantages of this method include its simple installation and real-time dynamic response measurement capability, making the measurement system ideal for the low- and high-frequency vibration monitoring of engineering structures. (paper)
American Society for Testing and Materials. Philadelphia
2007-01-01
1.1 This test method describes gamma-ray methods used to nondestructively measure the quantity of 235U, or 239Pu remaining as holdup in nuclear facilities. Holdup occurs in all facilities where nuclear material is processed, in process equipment, in exhaust ventilation systems and in building walls and floors. 1.2 This test method includes information useful for management, planning, selection of equipment, consideration of interferences, measurement program definition, and the utilization of resources (1, 2, 3, 4). 1.3 The measurement of nuclear material hold up in process equipment requires a scientific knowledge of radiation sources and detectors, transmission of radiation, calibration, facility operations and error analysis. It is subject to the constraints of the facility, management, budget, and schedule; plus health and safety requirements; as well as the laws of physics. The measurement process includes defining measurement uncertainties and is sensitive to the form and distribution of the material...
Fundamental spectroscopic studies of carbenes and hydrocarbon radicals
Energy Technology Data Exchange (ETDEWEB)
Gottlieb, C.A.; Thaddeus, P. [Harvard Univ., Cambridge, MA (United States)
1993-12-01
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.
International Nuclear Information System (INIS)
Shin, Young Jae; Hwang, Ki Sup; Yun, Jong Hak
2006-01-01
The main purpose of this paper is to apply Differential Transformation Method(DTM) and Generalized Differential Quadrature Method(GDQM) to vibration analysis of Euler-Bernoulli beam with open cracks on elastic foundation. In this paper the concepts of DTM and GDQM were briefly introduced. The governing equation of motion of the beam with open cracks on elastic foundation is derived. The cracks are modeled by massless substitute spring. The effects of the crack location, size and the foundation constants, on the natural frequencies of the beam, are investigated. Numerical calculations are carried out and compared with previous published results
Energy Technology Data Exchange (ETDEWEB)
Whetstone, Z.D.; Dewey, S.C. [Radiological Health Engineering Laboratory, Department of Nuclear Engineering and Radiological Sciences, University of Michigan, 2355 Bonisteel Boulevard, 1906 Cooley Building, Ann Arbor, MI 48109-2104 (United States); Kearfott, K.J., E-mail: kearfott@umich.ed [Radiological Health Engineering Laboratory, Department of Nuclear Engineering and Radiological Sciences, University of Michigan, 2355 Bonisteel Boulevard, 1906 Cooley Building, Ann Arbor, MI 48109-2104 (United States)
2011-05-15
With multiple in situ gamma spectroscopic measurements obtained with an adjustable cylindrical collimator and a circular shield, the arbitrary one-dimensional distribution of radioactive material can be determined. The detector responses are theoretically calculated, field measurements obtained, and a system of equations relating detector response to measurement geometry and activity distribution solved to estimate the distribution. This paper demonstrates the method by simulating multiple scenarios and providing analysis of the system conditioning.
International Nuclear Information System (INIS)
Maria, Teresa M R.; Nunes, Rui M. D.; Pereira, Mariette M.; Eusebio, M. Ermelinda S.
2009-01-01
A laboratory experiment that enables the professor to introduce the problematic of sustainable development in pharmaceutical chemistry to undergraduate students is proposed, using a simple synthetic procedure. Cholesteryl acetate is prepared by the esterification of cholesterol using Montmorillonite K10 as heterogeneous catalyst. Cholesterol and cholesteryl acetate are characterized by spectroscopic ( 1 H RMN, 13 C RMN, FTIR) and thermal analysis techniques. The thermal methods are used to introduce the concepts of polymorphism and the nature of mesophases. (author)
International Nuclear Information System (INIS)
Shahlaei, Mohsen; Rahimi, Behnoosh; Ashrafi-Kooshk, Mohammad Reza; Sadrjavadi, Komail; Khodarahmi, Reza
2015-01-01
Human serum albumin (HSA)-drug binding affinity is one of the major factors that determine the pharmacokinetics, halftime and bioavailability of drugs in various tissues. In the present study, the interaction of olanzapine (OLZ), a thienobenzodiazepine drug, administered for the treatment of schizophrenia and bipolar disorder, with HSA has been studied using spectroscopic methods such as ultraviolet absorbance, fluorescence and FTIR combined with computational procedures. Analyzing of the Stern–Volmer quenching data showed only one primary binding site on HSA with a binding constant of 4.12×10 4 M −1 at 298 K. Thermodynamic analyses showed enthalpy change (ΔH°) and entropy change (ΔS°) were 28.03±3.42 kJ mol −1 and −25.52±11.52 J mol −1 K −1 , respectively. Molecular docking results suggested the hydrophobic residues such as Val 216 , Leu 327 , Ala 350 and polar residues such as Glu 354 play an important role in the drug binding. Decrement in α-helix content of the protein upon OLZ binding was also confirmed by evidences provided by molecular dynamics simulation as well as FTIR spectroscopy. - Highlights: • Leu 327 , Ala 350 as well as hydrophilic residues of HSA play an important role in the binding reaction. • The drug has only one primary binding site on HSA with a binding constant of 4.12×10 4 M −1 at 298 K. • The drug binds near to site I
Energy Technology Data Exchange (ETDEWEB)
Shahlaei, Mohsen, E-mail: mohsenshahlaei@yahoo.com [Nano drug delivery research Center, Research Center, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Rahimi, Behnoosh [Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Student research committee, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Ashrafi-Kooshk, Mohammad Reza [Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Sadrjavadi, Komail [Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Department of Pharmacognosy and Biotechnology, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Khodarahmi, Reza, E-mail: rkhodarahmi@mbrc.ac.ir [Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Department of Pharmacognosy and Biotechnology, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of)
2015-02-15
Human serum albumin (HSA)-drug binding affinity is one of the major factors that determine the pharmacokinetics, halftime and bioavailability of drugs in various tissues. In the present study, the interaction of olanzapine (OLZ), a thienobenzodiazepine drug, administered for the treatment of schizophrenia and bipolar disorder, with HSA has been studied using spectroscopic methods such as ultraviolet absorbance, fluorescence and FTIR combined with computational procedures. Analyzing of the Stern–Volmer quenching data showed only one primary binding site on HSA with a binding constant of 4.12×10{sup 4} M{sup −1} at 298 K. Thermodynamic analyses showed enthalpy change (ΔH°) and entropy change (ΔS°) were 28.03±3.42 kJ mol{sup −1} and −25.52±11.52 J mol{sup −1} K{sup −1}, respectively. Molecular docking results suggested the hydrophobic residues such as Val{sub 216}, Leu{sub 327}, Ala{sub 350} and polar residues such as Glu{sub 354} play an important role in the drug binding. Decrement in α-helix content of the protein upon OLZ binding was also confirmed by evidences provided by molecular dynamics simulation as well as FTIR spectroscopy. - Highlights: • Leu{sub 327}, Ala{sub 350} as well as hydrophilic residues of HSA play an important role in the binding reaction. • The drug has only one primary binding site on HSA with a binding constant of 4.12×10{sup 4} M{sup −1} at 298 K. • The drug binds near to site I.
Harting, Julia; Kleinebudde, Peter
2018-04-01
Raman spectroscopy was evaluated as a process analytical technology (PAT) tool for continuous API quantification during twin-screw wet granulation. Therefore, a Raman probe was implemented in front of the granulator barrel. This setup enabled the collection of Raman spectra upon a constant granule flow. To develop an in-line PLS calibration model, eight binary mixtures of the API and lactose monohydrate with API contents between 5 and 50% were pre-blended and granulated in a twin-screw granulator with a screw speed of 150 rpm and a powder feed rate of 40 g/min. Water was used as a granulation liquid with different liquid to solid ratios depending on the API content. Ibuprofen and diclofenac sodium were chosen as model drugs and separated PLS models were built for each API. The predictive performance of the developed PLS models was determined by granulating and monitoring new test samples containing different API concentrations. This evaluation showed that the models were able to predict the API concentration with an RMSEP of 0.59% for ibuprofen and 1.5% for diclofenac sodium. In a second part, the developed in-line Raman spectroscopic method was used to determine the API concentration during a split feeding process. Therefore, the API and lactose monohydrate were added by two independently adjustable feeders into the twin-screw granulator barrel. The in-line spectroscopy analysis which was verified by UV-analysis indicated that the mixing ability of the twin-screw granulator was good for the used settings and all adjusted API concentrations. Copyright © 2018 Elsevier B.V. All rights reserved.
Qing, Xinlin (Inventor); Beard, Shawn J. (Inventor); Li, Irene (Inventor)
2013-01-01
Sensors affixed to various such structures, where the sensors can withstand, remain affixed, and operate while undergoing both cryogenic temperatures and high vibrations. In particular, piezoelectric single crystal transducers are utilized, and these sensors are coupled to the structure via a low temperature, heat cured epoxy. This allows the transducers to monitor the structure while the engine is operating, even despite the harsh operating conditions. Aspects of the invention thus allow for real time monitoring and analysis of structures that operate in conditions that previously did not permit such analysis. A further aspect of the invention relates to use of piezoelectric single crystal transducers. In particular, use of such transducers allows the same elements to be used as both sensors and actuators.
System and method for damping vibration in a drill string using a magnetorheological damper
Wassell, Mark Ellsworth; Burgess, Daniel E.; Barbely, Jason R.; Thompson, Fred Lamar
2018-05-22
A system for damping vibration in a drill string can include a magnetorheological fluid valve assembly having a supply of a magnetorheological fluid. A remanent magnetic field is induced in the valve during operation that can be used to provide the magnetic field for operating the valve so as to eliminate the need to energize the coils except temporarily when changing the amount of damping required. The current to be supplied to the coil for inducing a desired magnetic field in the valve is determined based on the limiting hysteresis curve of the valve and the history of the magnetization of the value using a binary search methodology. The history of the magnetization of the valve is expressed as a series of sets of current and it resulting magnetization at which the current experienced a reversal compared to prior values of the current.
Kamarudin, A. F.; Zainal Abidin, M. H.; Mokhatar, S. N.; Daud, M. E.; Ibrahim, A.; Ibrahim, Z.; Noh, M. S. Md
2018-04-01
Natural frequency is the rate at which a body to vibrate or oscillate. Application of ambient vibration (AV) excitation is widely used nowadays as the input motion for building predominant frequency, fo, and ground fundamental frequency, Fo, prediction due to simple, fast, non-destructive, simple handling operation and reliable result. However, it must be emphasized and caution to isolate these frequencies (fo and Fo) from spurious frequencies of site-structure effects especially to low rise building on soft ground deposit. In this study, identification of fo and Fo by using AV measurements were performed on ground and 4-storey primary school reinforced concrete (RC) building at Sekolah Kebangsaan (SK) Sg. Tongkang, Rengit, Johor using 1 Hz of tri-axial seismometer sensor. Overlapping spectra between Fourier Amplitude Spectra (FAS) from and Horizontal to Vertical Spectra Ratio (HVSR) were used to distinguish respective frequencies of building and ground natural frequencies. Three dominant frequencies were identified from the FAS curves at 1.91 Hz, 1.98 Hz and 2.79 Hz in longitudinal (East West-EW), transverse (North South-NS) and vertical (UD) directions. It is expected the building has deformed in translational mode based on the first peak frequency by respective NS and EW components of FAS spectrum. Vertical frequency identified from the horizontal spectrums, might induces to the potential of rocking effect experienced by the school building. Meanwhile, single peak HVSR spectrum at low ground fundamental frequency concentrated at 0.93 Hz indicates to the existence deep contrast of soft deposit. Strong interaction between ground and building at similar frequency (0.93 Hz) observed from the FAS curves on the highest floor has shown the building to behave as a dependent unit against ground response as one rigid mass.
Bagherian, Ali; Sheikhfathollahi, Mahmood
2016-01-01
Topical anesthesia has been widely advocated as an important component of atraumatic administration of intraoral local anesthesia. The aim of this study was to use direct observation of children's behavioral pain reactions during local anesthetic injection using cotton-roll vibration method compared with routine topical anesthesia. Forty-eight children participated in this randomized controlled clinical trial. They received two separate inferior alveolar nerve block or primary maxillary molar infiltration injections on contralateral sides of the jaws by both cotton-roll vibration (a combination of topical anesthesia gel, cotton roll, and vibration for physical distraction) and control (routine topical anesthesia) methods. Behavioral pain reactions of children were measured according to the author-developed face, head, foot, hand, trunk, and cry (FHFHTC) scale, resulting in total scores between 0 and 18. The total scores on the FHFHTC scale ranged between 0-5 and 0-10 in the cotton-roll vibration and control methods, respectively. The mean ± standard deviation values of total scores on FHFHTC scale were lower in the cotton-roll vibration method (1.21 ± 1.38) than in control method (2.44 ± 2.18), and this was statistically significant (P anesthesia in reducing behavioral pain reactions in children during local anesthesia administration.
International Nuclear Information System (INIS)
Giacomo Ciamician, Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy))" data-affiliation=" (Dipartimento di Chimica Giacomo Ciamician, Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy))" >Puzzarini, Cristina; Ali, Ashraf; Biczysko, Malgorzata; Barone, Vincenzo
2014-01-01
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 –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.
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: cristina.puzzarini@unibo.it [Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa (Italy)
2014-09-10
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.
Energy Technology Data Exchange (ETDEWEB)
Choi, Myung Soo; Yang, Kyong Uk [Chonnam National University, Yeosu (Korea, Republic of); Kondou, Takahiro [Kyushu University, Fukuoka (Japan); Bonkobara, Yasuhiro [University of Miyazaki, Miyazaki (Japan)
2016-03-15
We developed a method for analyzing the free vibration of a structure regarded as a distributed system, by combining the Wittrick-Williams algorithm and the transfer dynamic stiffness coefficient method. A computational algorithm was formulated for analyzing the free vibration of a straight-line beam regarded as a distributed system, to explain the concept of the developed method. To verify the effectiveness of the developed method, the natural frequencies of straight-line beams were computed using the finite element method, transfer matrix method, transfer dynamic stiffness coefficient method, the exact solution, and the developed method. By comparing the computational results of the developed method with those of the other methods, we confirmed that the developed method exhibited superior performance over the other methods in terms of computational accuracy, cost and user convenience.
Directory of Open Access Journals (Sweden)
Laith K. Abbas
2013-01-01
Full Text Available The feasibility of using the transfer matrix method (TMM to compute the natural vibration characteristics of a flexible rocket/satellite launch vehicle is explored theoretically. In the approach to the problem, a nonuniform free-free Timoshenko and Euler-Bernoulli beamlike structure is modeled. A provision is made to take into consideration the effects of shear deformation and rotary inertia. Large thrust-to-weight ratio leads to large axial accelerations that result in an axial inertia load distribution from nose to tail which causes the development of significant compressive forces along the length of the launch vehicle. Therefore, it is important to take into account this effect in the transverse vibration model. Once the transfer matrix of a single component has been obtained, the product of all component matrices composes the matrix of the entire structure. The frequency equation and mode shape are formulated in terms of the elements of the structural matrices. Flight test and analytical results validate the present TMM formulas.
International Nuclear Information System (INIS)
Ji, Hongli; Qiu, Jinhao; Xia, Pinqi; Inman, Daniel
2012-01-01
Modal coupling is an important issue in the analysis and control of structural systems with multi-degrees of freedom (MDOF). In this paper, modal coupling induced by energy conversion in the structural control of an MDOF system using a synchronized switch damping method is investigated theoretically and validated numerically. In the analysis, it is supposed that the voltage on the piezoelectric actuator is switched at the displacement extrema of a given mode. Two types of coupling in energy conversion are considered. The first is whether the switching action based on one mode induces energy conversion of the other modes. The second is whether the vibration of one mode affects the energy conversion of the other modes. The results indicate that the modal coupling in energy conversion is very complicated. In most cases the switching action based on one mode does induce energy conversion of another mode, but the efficiency depends on the frequency ratio of the two modes. The vibration of one mode affects the energy conversion of another mode only when the frequency ratio of the two modes takes some special values. Discussions are also given on the potential application of the theoretical results in the design of an energy harvesting device. (paper)
International Nuclear Information System (INIS)
Sanmamed, Yolanda A.; Dopazo-Paz, Ana; Gonzalez-Salgado, Diego; Troncoso, Jacobo; Romani, Luis
2009-01-01
A calibration procedure of vibrating tube densimeters for density measurement of liquids in the intervals (700 to 1600) kg . m -3 , (283.15 to 323.15) K, and (0.1 to 60) MPa is presented. It is based on the modelization of the vibrating tube as a thick-tube clamped at one end (cantilever) whose stress and thermal behaviour follows the ideas proposed in the Forced Path Mechanical Calibration model (FPMC). Model parameters are determined using two calibration fluids with densities certified at atmospheric pressure (dodecane and tetracholoroethylene) and a third one with densities known as a function of pressure (water). It is applied to the Anton Paar 512P densimeter, obtaining density measurements with an expanded uncertainty less than 0.2 kg . m -3 in the working intervals. This accuracy comes from the combination of several factors: densimeter behaves linearly in the working density interval, densities of both calibration fluids cover that interval and they have a very low uncertainty, and the mechanical behaviour of the tube is well characterized by the considered model. The main application of this method is the precise measurement of high density fluids for which most of the calibration procedures are inaccurate.
Vibration Analysis of Rectangular Plates with One or More Guided Edges via Bicubic B-Spline Method
Directory of Open Access Journals (Sweden)
W.J. Si
2005-01-01
Full Text Available A simple and accurate method is proposed for the vibration analysis of rectangular plates with one or more guided edges, in which bicubic B-spline interpolation in combination with a new type of basis cubic B-spline functions is used to approximate the plate deflection. This type of basis cubic B-spline functions can satisfy simply supported, clamped, free, and guided edge conditions with easy numerical manipulation. The frequency characteristic equation is formulated based on classical thin plate theory by performing Hamilton's principle. The present solutions are verified with the analytical ones. Fast convergence, high accuracy and computational efficiency have been demonstrated from the comparisons. Frequency parameters for 13 cases of rectangular plates with at least one guided edge, which are possible by approximate or numerical methods only, are presented. These results are new in literature.
Arjunan, V; Rani, T; Santhanam, R; Mohan, S
2012-10-01
The FT-IR and FT-Raman spectra of H bond inner conformer of 2,3-epoxypropanol have been recorded in the regions 3700-400 and 3700-100 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The normal coordinate analysis was carried out to confirm the precision of the assignments. The structure of the conformers H bond inner and H bond outer1 were optimised and the structural characteristics were determined by density functional theory (DFT) using B3LYP and MP2 methods with 6-31G** and 6-311++G** basis sets. The vibrational frequencies were calculated in all these methods and were compared with the experimental frequencies which yield good agreement between observed and calculated frequencies. The electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Copyright © 2012 Elsevier B.V. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Permoon, M. R.; Haddadpour, H. [Sharif University of Tech, Tehran (Iran, Islamic Republic of); Rashidinia, J.; Parsa, A.; Salehi, R. [Iran University of Science and Technology, Tehran (Iran, Islamic Republic of)
2016-07-15
In this paper, the forced vibrations of the fractional viscoelastic beam with the Kelvin-Voigt fractional order constitutive relationship is studied. The equation of motion is derived from Newton's second law and the Galerkin method is used to discretize the equation of motion in to a set of linear ordinary differential equations. For solving the discretized equations, the radial basis functions and Sinc quadrature rule are used. In order to show the effectiveness and accuracy of this method, some test problem are considered, and it is shown that the obtained results are in very good agreement with exact solution. In the following, the proposed numerical solution is applied to exploring the effects of fractional parameters on the response of the beam and finally some conclusions are outlined.
Xing, Wei; Shi, Deheng; Zhang, Jicai; Sun, Jinfeng; Zhu, Zunlue
2018-05-01
This paper calculates the potential energy curves of 21 Λ-S and 42 Ω states, which arise from the first two dissociation asymptotes of the CO+ cation. The calculations are conducted using the complete active space self-consistent field method, which is followed by the valence internally contracted multireference configuration interaction approach with the Davidson correction. To improve the reliability and accuracy of the potential energy curves, core-valence correlation and scalar relativistic corrections, as well as the extrapolation of potential energies to the complete basis set limit are taken into account. The spectroscopic parameters and vibrational levels are determined. The spin-orbit coupling effect on the spectroscopic parameters and vibrational levels is evaluated. To better study the transition probabilities, the transition dipole moments are computed. The Franck-Condon factors and Einstein coefficients of some emissions are calculated. The radiative lifetimes are determined for a number of vibrational levels of several states. The transitions between different Λ-S states are evaluated. Spectroscopic routines for observing these states are proposed. The spectroscopic parameters, vibrational levels, transition dipole moments, and transition probabilities reported in this paper can be considered to be very reliable and can be used as guidelines for detecting these states in an appropriate spectroscopy experiment, especially for the states that were very difficult to observe or were not detected in previous experiments.
Analyzing Damping Vibration Methods of Large-Size Space Vehicles in the Earth's Magnetic Field
Directory of Open Access Journals (Sweden)
G. A. Shcheglov
2016-01-01
Full Text Available It is known that most of today's space vehicles comprise large antennas, which are bracket-attached to the vehicle body. Dimensions of reflector antennas may be of 30 ... 50 m. The weight of such constructions can reach approximately 200 kg.Since the antenna dimensions are significantly larger than the size of the vehicle body and the points to attach the brackets to the space vehicles have a low stiffness, conventional dampers may be inefficient. The paper proposes to consider the damping antenna in terms of its interaction with the Earth's magnetic field.A simple dynamic model of the space vehicle equipped with a large-size structure is built. The space vehicle is a parallelepiped to which the antenna is attached through a beam.To solve the model problems, was used a simplified model of Earth's magnetic field: uniform, with intensity lines parallel to each other and perpendicular to the plane of the antenna.The paper considers two layouts of coils with respect to the antenna, namely: a vertical one in which an axis of magnetic dipole is perpendicular to the antenna plane, and a horizontal layout in which an axis of magnetic dipole lies in the antenna plane. It also explores two ways for magnetic damping of oscillations: through the controlled current that is supplied from the power supply system of the space vehicle, and by the self-induction current in the coil. Thus, four objectives were formulated.In each task was formulated an oscillation equation. Then a ratio of oscillation amplitudes and their decay time were estimated. It was found that each task requires the certain parameters either of the antenna itself, its dimensions and moment of inertia, or of the coil and, respectively, the current, which is supplied from the space vehicle. In each task for these parameters were found the ranges, which allow us to tell of efficient damping vibrations.The conclusion can be drawn based on the analysis of tasks that a specialized control system
International Nuclear Information System (INIS)
Schmidt, Victor
2014-01-01
The techniques H/V, FK and SPAC were applied, all based on the measurement of surface waves main generated by ambient vibrations, for the soil characterization of 15 selected sites. 12 of them corresponding to accelerographic stations of the Laboratorio de Ingenieria Sismica of the Universidad de Costa Rica. 8 sensors (triaxial geophones) were placed for that purpose in circular arrayz, and spectral ratios (from H/V) dispersion curves (from FK) and autocorrelation curves (from SPAC) were obtained for each site considered. The soil type was determined, based on above, according to the site characteristic period (T 0 ) read from H/V. Each site was also classified according to the Seismic Code of Costa Rica (2010) and the parameter Vs30 calculated from the inversion of dispersion curves and autocorrelation. The values of T 0 vary between 0,3 s to 1,5 s and the Vs30 between 244 m/s to 379 m/s have indicated that soils correspond to S 3 (soft soil, 67% of all cases). The discovery of sites whose classification corresponds to S 1 (rock) or S 4 (very soft soil) was discarded. (author) [es
Energy Technology Data Exchange (ETDEWEB)
Alekhin, S.A.; Chernov, V.S.; Denisenko, V.V.; Gorodnyanskiy, I.F.; Prokopov, L.I.; Tikhonov, Yu.P.
1983-01-01
The vibration mixer is proposed which contains a housing, vibration drive with rod installed in the upper part of the mixing mechanism made in the form of a hollow shaft with blades. In order to improve intensity of mixing and dispersion of the mud, the shaft with the blades is arranged on the rod of the vibrator and is equipped with a cam coupling whose drive disc is attached to the vibration rod. The rod is made helical, while the drive disc of the cam coupling is attached to the helical surface of the rod. In addition, the vibration mixer is equipped with perforated discs installed on the ends of the rods.
Vibrational Spectroscopy and Astrobiology
Chaban, Galina M.; Kwak, D. (Technical Monitor)
2001-01-01
Role of vibrational spectroscopy in solving problems related to astrobiology will be discussed. Vibrational (infrared) spectroscopy is a very sensitive tool for identifying molecules. Theoretical approach used in this work is based on direct computation of anharmonic vibrational frequencies and intensities from electronic structure codes. One of the applications of this computational technique is possible identification of biological building blocks (amino acids, small peptides, DNA bases) in the interstellar medium (ISM). Identifying small biological molecules in the ISM is very important from the point of view of origin of life. Hybrid (quantum mechanics/molecular mechanics) theoretical techniques will be discussed that may allow to obtain accurate vibrational spectra of biomolecular building blocks and to create a database of spectroscopic signatures that can assist observations of these molecules in space. Another application of the direct computational spectroscopy technique is to help to design and analyze experimental observations of ice surfaces of one of the Jupiter's moons, Europa, that possibly contains hydrated salts. The presence of hydrated salts on the surface can be an indication of a subsurface ocean and the possible existence of life forms inhabiting such an ocean.
Directory of Open Access Journals (Sweden)
G. H. Rahimi
2014-01-01
Full Text Available A three-dimensional elasticity theory by means of a state-space based differential quadrature method is presented for free vibration analysis of fiber metal laminate annular plate. The kinds of composite material and metal layers are considered to be S2-glass and aluminum, respectively. A semianalytical approach which uses state-space in the thickness and differential quadrature in the radial direction is implemented for evaluating the nondimensional natural frequencies of the annular plates. The influences of changes in boundary condition, plate thickness, and lay-up direction on the natural frequencies are studied. A comparison is also made with the numerical results reported by ABAQUS software which shows an excellent agreement.
International Nuclear Information System (INIS)
Tang, H.T.; Nakamura, N.
1995-01-01
A 1/4-scale cylindrical reactor containment model was constructed in Hualien, Taiwan for foil-structure interaction (SSI) effect evaluation and SSI analysis procedure verification. Forced vibration tests were executed before backfill (FVT-1) and after backfill (FVT-2) to characterize soil-structure system characteristics under low excitations. A number of organizations participated in the pre-test blind prediction and post-test correlation analyses of the forced vibration test using various industry familiar methods. In the current study, correlation analyses were performed using a three-dimensional flexible volume substructuring method. The results are reported and soil property sensitivities are evaluated in the paper. (J.P.N.)
Pezzotti, Giuseppe; Adachi, Tetsuya; Gasparutti, Isabella; Vincini, Giulio; Zhu, Wenliang; Boffelli, Marco; Rondinella, Alfredo; Marin, Elia; Ichioka, Hiroaki; Yamamoto, Toshiro; Marunaka, Yoshinori; Kanamura, Narisato
2017-02-01
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.
Hansson, J E; Eklund, L; Kihlberg, S; Ostergren, C E
1987-03-01
The main objective of the study was to find efficient hand tools which caused only minor vibration loading. Vibration measurements were carried out under standardised working conditions. The time during which car body repairers in seven companies were exposed to vibration was determined. Chisel hammers, impact wrenches, sanders and saws were the types of tools which generated the highest vibration accelerations. The average daily exposure at the different garages ranged from 22 to 70 min. The risk of vibration injury is currently rated as high. The difference between the highest and lowest levels of vibration was considerable in most tool categories. Therefore the choice of tool has a major impact on the magnitude of vibration exposure. The importance of choosing the right tools and working methods is discussed and a counselling service on vibration is proposed.
de Goeje, Marius; van Overbeek, Michiel Wilbert R.M.; van der Waal, Adri; Berkhoff, Arthur P.; Nederveen, Peter J.
2005-01-01
A semimanufacture intended to be mounted on a vibrating wall or a vibrating panel for actively damping the vibrations in the wall or the panel with frequencies which are at least partly audible, wherein the semimanufacture is provided with a plate wherein the plate is integrated with: at least one
Investigation of Tension Forces in A Stay Cable System of A Road Bridge Using Vibration Methods
Directory of Open Access Journals (Sweden)
Hawryszków Paweł
2015-01-01
Full Text Available In the article author presents method of investigation of tension forces in stay cable systems using dynamical methods. Research was carried out during stay cable system installation on WN-24 viaduct near Poznań, that is way it was possible to compare tension forces indicated directly by devices using for tensioning of cable-stayed bridges with results achieved indirectly by means of dynamical methods. Discussion of results was presented. Advantages of dynamical methods and possible fields of application was described. This method, which has been rarely used before, may occur interesting alternative in diagnostics of bridges in comparison to traditional methods.
Fedorov, Oleg
2016-07-01
Space materials science is one of the priorities of different national and international space programs. The physical processes of heat and mass transfer in microgravity (including effect of g-jitter) is far from complete clarity, especially for important practical technology for producing crystals from the melt. The idea of the impact on crystallizing melt by low frequency vibration includes not only the possibility to suppress unwanted microaccelerations, but also to actively influence the structure of the crystallization front. This approach is one of the most effective ways to influence the quality of materials produced in flight conditions. The subject of this work is the effect of vibrations on the thermal and hydrodynamic processes during crystal growth using Bridgman and floating zone techniques, which have the greatest prospect of practical application in space. In the present approach we consider the gravitational convection, Marangoni convection, as well as the effect of vibration on the melt for some special cases. The results of simulation were compared with some experimental data obtained by the authors using a transparent model substance - succinonitrile (Bridgman method), and silicon (floating zone method). Substances used, process parameters and characteristics of the experimental units correspond the equipment developed for onboard research and serve as a basis for selecting optimum conditions vibration exposure as a factor affecting the solidification pattern. The direction of imposing vibrations coincides with the axis of the crystal, the frequency is presented by the harmonic law, and the force of gravity was varied by changing its absolute value. Mathematical model considered axisymmetric approximation of joint convective-conductive energy transfer in the system crystal - melt. Upon application of low-frequency oscillations of small amplitude along the axis of growing it was found the suppression of the secondary vortex flows near the
Vibrational spectroscopy and structural analysis of complex uranium compounds (review)
International Nuclear Information System (INIS)
Umreiko, D.S.; Nikanovich, M.V.
1985-01-01
The paper reports on the combined application of experimental and theoretical methods of vibrational spectroscopy together with low-temperature luminescence data to determine the characteristic features of the formation and structure of complex systems, not only containing ligands directly coordinated to the CA uranium, but also associated with the extraspherical polyatomic electrically charged particles: organic cations. These include uranyl complexes and heterocyclical amines. Studied here were compounds of tetra-halouranylates with pyridine and its derivates, as well as dipyridyl, quinoline and phenanthroline. Structural schemes are also proposed for other uranyl complexes with protonated heterocyclical amines with a more complicated composition, which correctly reflect their spectroscopic properties
Faizan, Mohd; Alam, Mohammad Jane; Afroz, Ziya; Rodrigues, Vítor Hugo Nunes; Ahmad, Shabbir
2018-03-01
The present work is focused on the crystal structure, vibrational spectroscopy and DFT calculations of hydrogen bonded 2,3-pyrazinedicorboxylic acid and 2-amino-4-hydroxy-6-methylpyrimidine (PDCA-.AHMP+) crystal. The crystal structure has been determined using single crystal X-ray diffraction analysis which shows that the crystal belongs to monoclinic space group P21/n. The PDCA-.AHMP+ crystal has been characterized by FTIR, FT-Raman and FT-NMR spectroscopic techniques. The FTIR and FT-Raman spectra of the complex have unique spectroscopic feature as compared with those of the starting material to confirm salt formation. The theoretical vibrational studies have been performed to understand the modes of the vibrations of asymmetric unit of the complex by DFT methods. Hirschfeld surface and 2D fingerprint plots analyses were carried out to investigate the intermolecular interactions and its contribution in the building of PDCA-.AHMP+ crystal. The experimental and simulated 13C and 1H NMR studies have assisted in structural analysis of PDCA-.AHMP+ crystal. The electronic spectroscopic properties of the complex were explored by the experimental as well as theoretical electronic spectra simulated using TD-DFT/IEF-PCM method at B3LYP/6-311++G (d,p) level of theory. In addition, frontier molecular orbitals, molecular electrostatic potential map (MEP) and nonlinear optical (NLO) properties using DFT method have been also presented.
Koroleva, L. A.; Tyulin, V. I.; Matveev, V. K.; Pentin, Yu. A.
2013-05-01
B3LYP, MP2, CCSD(T), and MP4/MP2 in the 6-311G( d, p), 6-311++G( d, p), cc-pVTZ, aug-cc-pVTZ bases used to calculate the transition frequencies of torsional vibration of trans- and cis-isomers of acrolein in the ground electronic state ( S 0) are analyzed. It is found that for trans-isomers, all methods of calculation except for B3LYP in the cc-pVTZ basis yield good agreement between the calculated and experimental values. It is noted that for the cis-isomer of acrolein, no method of calculation confirms the experimental value of the frequency of torsional vibration (138 cm-1). It is shown that the calculated and experimental values for obertones at 273.0 cm-1 and other transitions of torsional vibration are different for this isomer in particular. However, it is established that in some calculation methods (B3LYP, MP2), the frequency of the torsional vibration of the cis-isomer coincides with another experimental value of this frequency (166.5 cm-1). It is concluded that in analyzing the vibrational structure of the UV spectrum, the calculated and experimental values of its obertone (331.3 cm-1) coincide, along with its frequency. It is also noted that the frequency of torsional vibration for the cis-isomer (166.5 cm-1) can also be found in other experimental works if we change the allocation of torsional transition 18{1/1}.
International Nuclear Information System (INIS)
2011-01-01
Spectroscopy has played and is playing a very important role as it is one of the most efficient methods of molecular structure studies with the help of which direct information about the chemical compounds can be obtained. Spectroscopy has its contribution in a number of branches in areas such as medicine, industry, environment, agriculture, power, construction, forensic analysis (both criminal and civil cases), etc., where it has revolutionized the very face of these sectors. Vibrational spectroscopic (Infrared and Raman) techniques have demonstrated potential to provide non-destructive, rapid clinically relevant diagnostic information. Raman and infrared spectroscopy enable the biochemical signatures from biological tissues to be extracted and analyzed there by advancing the treatment of cancer. Advancement in instrumentation has allowed the development of numerous infrared and Raman spectroscopic methods. Infrared spectroscopy is tremendously used in the fields of pharmaceuticals. medical diagnostics food and agrochemical quality control, and combustion research. Raman spectroscopy is used in condensed matter physics, biomedicinal fields for tissue analysis and chemistry to study vibrational, rotational, and other low-frequency modes in a system. Keeping in mind the fast development: in the Spectroscopy, we have planned to organize a national level conference for 2 days on 'Exploring the Frontiers of Vibrational Spectroscopy' to bring out the tremendous potential of various Spectroscopic techniques available at the global level. Papers relevant to INIS are indexed separately
A simple spectroscopic method for determining the temperature in H2O-Ar thermal plasma jet
Czech Academy of Sciences Publication Activity Database
Sember, Viktor; Mašláni, Alan
2009-01-01
Roč. 13, č. 2 (2009), s. 217-228 ISSN 1093-3611. [European High Temperature Plasma Processes (HTPP)/10th./. Patras (Patras University), 07.07.2008-11.07.2008] R&D Projects: GA ČR GA202/08/1084; GA MPO FT-TA4/050 Institutional research plan: CEZ:AV0Z20430508 Keywords : Thermal plasma jets * spectroscopic diagnostics * mole-fraction gradients Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 0.333, year: 2009
Energy Technology Data Exchange (ETDEWEB)
Hemalatha, K.; Madhumitha, G., E-mail: madhumitha.g@vit.ac.in
2016-10-15
A new series of brominated derivatives of 2, 3-dihydroquinazolin-4(1H)-one were synthesized and their structures were confirmed using IR, NMR and mass spectra. The synthesized derivatives were screened for their in vitro anthelmintic activity. The investigations on interaction of the bioactive compound, 2i with bovine serum albumin (BSA) were evaluated. The quenching mechanism of the compound, 2i was deduced based on the results of Stern–Volmer equation. The number of binding site, prediction of binding site region and the changes in the secondary structure of protein were predicted using various spectroscopic studies.
Liu, Tao; Lyu, Mindong; Wang, Zixi; Yan, Shaoze
2018-02-01
Identification of orbit responses can make the active protection operation more easily realize for active magnetic bearings (AMB) in case of touchdowns. This paper presents an identification method of the orbit responses rooting on signal processing of rotor displacements during touchdowns. The recognition method consists of two major steps. Firstly, the combined rub and bouncing is distinguished from the other orbit responses by the mathematical expectation of axis displacements of the rotor. Because when the combined rub and bouncing occurs, the rotor of AMB will not be always close to the touchdown bearings (TDB). Secondly, we recognize the pendulum vibration and the full rub by the Fourier spectrum of displacement in horizontal direction, as the frequency characteristics of the two responses are different. The principle of the whole identification algorithm is illustrated by two sets of signal generated by a dynamic model of the specific rotor-TDB system. The universality of the method is validated by other four sets of signal. Besides, the adaptability of noise is also tested by adding white noises with different strengths, and the result is promising. As the mathematical expectation and Discrete Fourier transform are major calculations of the algorithm, the calculation quantity of the algorithm is low, so it is fast, easily realized and embedded in the AMB controller, which has an important engineering value for the protection of AMBs during touchdowns.
Energy Technology Data Exchange (ETDEWEB)
Friese, Daniel H., E-mail: daniel.h.friese@uit.no [Centre for Theoretical and Computational Chemistry CTCC, Department of Chemistry, University of Tromsø, N-9037 Tromsø (Norway); Törk, Lisa; Hättig, Christof, E-mail: christof.haettig@rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44801 Bochum (Germany)
2014-11-21
We present scaling factors for vibrational frequencies calculated within the harmonic approximation and the correlated wave-function methods coupled cluster singles and doubles model (CC2) and Møller-Plesset perturbation theory (MP2) with and without a spin-component scaling (SCS or spin-opposite scaling (SOS)). Frequency scaling factors and the remaining deviations from the reference data are evaluated for several non-augmented basis sets of the cc-pVXZ family of generally contracted correlation-consistent basis sets as well as for the segmented contracted TZVPP basis. We find that the SCS and SOS variants of CC2 and MP2 lead to a slightly better accuracy for the scaled vibrational frequencies. The determined frequency scaling factors can also be used for vibrational frequencies calculated for excited states through response theory with CC2 and the algebraic diagrammatic construction through second order and their spin-component scaled variants.
DFT, FT-IR, FT-Raman and vibrational studies of 3-methoxyphenyl boronic acid
Patil, N. R.; Hiremath, Sudhir M.; Hiremath, C. S.
2018-05-01
The aim of this work is to study the possible stable, geometrical molecular structure, experimental and theoretical FT-IR and FT-Raman spectroscopic methods of 3-Methoxyphenyl boronic acid (3MPBA). FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1 and 40000-50 cm-1 respectively. The optimized geometric structure and vibrational wavenumbers of the title compound were searched by B3LYP hybrid density functional theory method with 6-311++G (d, p) basis set. The Selectedexperimentalbandswereassignedandcharacterizedonthebasisofthescaledtheoreticalwavenumbersby their potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. Finally, the predicted calculation results were applied to simulated FT-IR and FT-Raman spectra of the title compound, which show agreement with the observed spectra. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.
International Nuclear Information System (INIS)
Flores, M.; Rodriguez, R.; Arroyo, R.
1999-01-01
This work is focused about the spectroscopic properties of a polymer material which consists of Polyacrylic acid (Paa) doped at different concentrations of Europium ions (Eu 3+ ). They show that to stay chemically joined with the polymer by a study of Nuclear Magnetic Resonance (NMR) of 1 H, 13 C and Fourier Transform Infrared Spectroscopy (Ft-IR) they present changes in the intensity of signals, just as too when this material is irradiated at λ = 394 nm. In according with the results obtained experimentally in this type of materials it can say that is possible to unify chemically the polymer with this type of cations, as well as, varying the concentration of them, since that these are distributed homogeneously inside the matrix maintaining its optical properties. These materials can be obtained more quickly and easy in solid or liquid phase and they have the best conditions for to make a quantitative analysis. (Author)
Directory of Open Access Journals (Sweden)
SW Kang
2015-02-01
Full Text Available This article introduces an improved non-dimensional dynamic influence function method using a sub-domain method for efficiently extracting the eigenvalues and mode shapes of concave membranes with arbitrary shapes. The non-dimensional dynamic influence function method (non-dimensional dynamic influence function method, which was developed by the authors in 1999, gives highly accurate eigenvalues for membranes, plates, and acoustic cavities, compared with the finite element method. However, it needs the inefficient procedure of calculating the singularity of a system matrix in the frequency range of interest for extracting eigenvalues and mode shapes. To overcome the inefficient procedure, this article proposes a practical approach to make the system matrix equation of the concave membrane of interest into a form of algebraic eigenvalue problem. It is shown by several case studies that the proposed method has a good convergence characteristics and yields very accurate eigenvalues, compared with an exact method and finite element method (ANSYS.
CSIR Research Space (South Africa)
Veldman, CS
2003-01-01
Full Text Available -11. The signal processing required for the successful implementation of this method of ISO 16063-11 has been implemented by various metrology institutes using various techniques. For the implementation of these techniques, different hardware and software...
Dynamic Error Analysis Method for Vibration Shape Reconstruction of Smart FBG Plate Structure
Directory of Open Access Journals (Sweden)
Hesheng Zhang
2016-01-01
Full Text Available Shape reconstruction of aerospace plate structure is an important issue for safe operation of aerospace vehicles. One way to achieve such reconstruction is by constructing smart fiber Bragg grating (FBG plate structure with discrete distributed FBG sensor arrays using reconstruction algorithms in which error analysis of reconstruction algorithm is a key link. Considering that traditional error analysis methods can only deal with static data, a new dynamic data error analysis method are proposed based on LMS algorithm for shape reconstruction of smart FBG plate structure. Firstly, smart FBG structure and orthogonal curved network based reconstruction method is introduced. Then, a dynamic error analysis model is proposed for dynamic reconstruction error analysis. Thirdly, the parameter identification is done for the proposed dynamic error analysis model based on least mean square (LMS algorithm. Finally, an experimental verification platform is constructed and experimental dynamic reconstruction analysis is done. Experimental results show that the dynamic characteristics of the reconstruction performance for plate structure can be obtained accurately based on the proposed dynamic error analysis method. The proposed method can also be used for other data acquisition systems and data processing systems as a general error analysis method.
A spectral dynamic stiffness method for free vibration analysis of plane elastodynamic problems
Liu, X.; Banerjee, J. R.
2017-03-01
A highly efficient and accurate analytical spectral dynamic stiffness (SDS) method for modal analysis of plane elastodynamic problems based on both plane stress and plane strain assumptions is presented in this paper. First, the general solution satisfying the governing differential equation exactly is derived by applying two types of one-dimensional modified Fourier series. Then the SDS matrix for an element is formulated symbolically using the general solution. The SDS matrices are assembled directly in a similar way to that of the finite element method, demonstrating the method's capability to model complex structures. Any arbitrary boundary conditions are represented accurately in the form of the modified Fourier series. The Wittrick-Williams algorithm is then used as the solution technique where the mode count problem (J0) of a fully-clamped element is resolved. The proposed method gives highly accurate solutions with remarkable computational efficiency, covering low, medium and high frequency ranges. The method is applied to both plane stress and plane strain problems with simple as well as complex geometries. All results from the theory in this paper are accurate up to the last figures quoted to serve as benchmarks.
Application of Story-wise Shear Building Identification Method to Actual Ambient Vibration
Directory of Open Access Journals (Sweden)
Kohei eFujita
2015-02-01
Full Text Available A sophisticated and smart story stiffness System Identification (SI method for a shear building model is applied to a full-scale building frame subjected to micro-tremors. The advantageous and novel feature is that not only the modal parameters, such as natural frequencies and damping ratios, but also the physical model parameters, such as story stiffnesses and damping coefficients, can be identified using micro-tremors. While the building responses to earthquake ground motions are necessary in the previous SI method, it is shown in this paper that the micro-tremor measurements in a full-scale 5 story building frame can be used for identification within the same framework. The SI using micro-tremor measurements leads to the enhanced usability of the previously proposed story-wise shear building identification method. The degree of ARX models and cut-off frequencies of band-pass filter are determined to derive reliable results.
Rossi, Mariana; Liu, Hanchao; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele
2014-11-14
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here, we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer model and a mixed quantum-classical model as representatives of the first family of methods, and centroid molecular dynamics and thermostatted ring polymer molecular dynamics as examples of the latter. We use as benchmarks D2O doped with HOD and pure H2O at three distinct thermodynamic state points (ice Ih at 150 K, and the liquid at 300 K and 600 K), modeled with the simple q-TIP4P/F potential energy and dipole moment surfaces. With few exceptions the different techniques yield IR absorption frequencies that are consistent with one another within a few tens of cm(-1). Comparison with classical molecular dynamics demonstrates the importance of nuclear quantum effects up to the highest temperature, and a detailed discussion of the discrepancies between the various methods let us draw some (circumstantial) conclusions about the impact of the very different approximations that underlie them. Such cross validation between radically different approaches could indicate a way forward to further improve the state of the art in simulations of condensed-phase quantum dynamics.
Slepian modeling as a computational method in random vibration analysis of hysteretic structures
DEFF Research Database (Denmark)
Ditlevsen, Ove Dalager; Tarp-Johansen, Niels Jacob
1999-01-01
white noise. The computation time for obtaining estimates of relevant statistics on a given accuracy level is decreased by factors of one ormore orders of size as compared to the computation time needed for direct elasto-plastic displacementresponse simulations by vectorial Markov sequence techniques....... Moreover the Slepian method gives valuablephysical insight about the details of the plastic displacement development by time.The paper gives a general self-contained mathematical description of the Slepian method based plasticdisplacement analysis of Gaussian white noise excited EPOs. Experiences...
Vibrations And Deformations Of Moderately Thick Plates In Stochastic Finite Element Method
Directory of Open Access Journals (Sweden)
Grzywiński Maksym
2015-12-01
Full Text Available The paper deals with some chosen aspects of stochastic dynamical analysis of moderately thick plates. The discretization of the governing equations is described by the finite element method. The main aim of the study is to provide the generalized stochastic perturbation technique based on classical Taylor expansion with a single random variable.