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Sample records for vibrational spectroscopic tool

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)
Vibrational spectroscopic study of fluticasone propionate

Science.gov (United States)

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.

Science.gov (United States)

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.
Transient full-field vibration measurement using spectroscopical stereo photogrammetry.

Science.gov (United States)

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.
Tool-specific performance of vibration-reducing gloves for attenuating fingers-transmitted vibration

Science.gov (United States)

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

2016-01-01

BACKGROUND Fingers-transmitted vibration can cause vibration-induced white finger. The effectiveness of vibration-reducing (VR) gloves for reducing hand transmitted vibration to the fingers has not been sufficiently examined. OBJECTIVE The objective of this study is to examine tool-specific performance of VR gloves for reducing finger-transmitted vibrations in three orthogonal directions (3D) from powered hand tools. METHODS A transfer function method was used to estimate the tool-specific effectiveness of four typical VR gloves. The transfer functions of the VR glove fingers in three directions were either measured in this study or during a previous study using a 3D laser vibrometer. More than seventy vibration spectra of various tools or machines were used in the estimations. RESULTS When assessed based on frequency-weighted acceleration, the gloves provided little vibration reduction. In some cases, the gloves amplified the vibration by more than 10%, especially the neoprene glove. However, the neoprene glove did the best when the assessment was based on unweighted acceleration. The neoprene glove was able to reduce the vibration by 10% or more of the unweighted vibration for 27 out of the 79 tools. If the dominant vibration of a tool handle or workpiece was in the shear direction relative to the fingers, as observed in the operation of needle scalers, hammer chisels, and bucking bars, the gloves did not reduce the vibration but increased it. CONCLUSIONS This study confirmed that the effectiveness for reducing vibration varied with the gloves and the vibration reduction of each glove depended on tool, vibration direction to the fingers, and finger location. VR gloves, including certified anti-vibration gloves do not provide much vibration reduction when judged based on frequency-weighted acceleration. However, some of the VR gloves can provide more than 10% reduction of the unweighted vibration for some tools or workpieces. Tools and gloves can be matched for
Protonated Nitrous Oxide, NNOH(+): Fundamental Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields

Science.gov (United States)

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.
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 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.
Coherent vibrational dynamics

CERN Document Server

Lanzani, Guglielmo; De Silvestri, Sandro

2007-01-01

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

Science.gov (United States)

Cheon, Sangheon; Cho, Minhaeng

2009-03-19

Vibrational optical activity (VOA) of chiral molecules in condensed phases can be studied by using vibrational circular dichroism and Raman optical activity measurement techniques. Recently, IR-vis sum frequency generation has shown to be an alternative VOA measurement method. Such a three-wave-mixing method employing a polarization modulation technique can be a potentially useful VOA measurement tool. Here, a theoretical description of difference frequency generation (DFG) employing circularly polarized visible radiations is presented. Frequency scanning to obtain a VOA-DFG spectrum is achieved by controlling the difference between the two electronically nonresonant incident radiation frequencies. If the two incident beams are linearly polarized and their polarization directions are perpendicular to each other, one can selectively measure the all-electric-dipole-allowed chiral component of the DFG susceptibility. In addition, by using circularly polarized beams and taking the DFG difference intensity signal, which is defined as the difference between left and right circularly polarized DFG signals, additional chiral susceptibility components originating from the electric quadrupole transition can be measured. The DFG as a novel VOA measurement technique for solution samples containing chiral molecules will therefore be a useful coherent spectroscopic tool for determining absolute configuration of chiral molecules in condensed phases.
Effects of Cutting Tool Parameters on Vibration

Directory of Open Access Journals (Sweden)

Ince Mehmet Alper

2016-01-01

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

Science.gov (United States)

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

Directory of Open Access Journals (Sweden)

Sukhdev S. Bhogal

2015-01-01

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

Energy Technology Data Exchange (ETDEWEB)

Luksch, P [Fachinformationszentrum Karlsruhe, Gesellschaft fuer Wissenschaftlich-Technische Information mbH, Eggenstein-Leopoldshafen (Germany)

1990-05-01

Spectroscopic databases have developed to useful tools in the process of structure elucidation. Besides the conventional library searches, new intelligent programs have been added, that are able to predict structural features from measured spectra or to simulate for a given structure. The example of the C13NMR/IR database developed at BASF and available on STN is used to illustrate the present capabilities of online database. New developments in the field of spectrum simulation and methods for the prediction of complete structures from spectroscopic information are reviewed. (author). 10 refs, 5 figs.
THE POSSIBLE INTERSTELLAR ANION CH2CN–: SPECTROSCOPIC CONSTANTS, VIBRATIONAL FREQUENCIES, AND OTHER CONSIDERATIONS

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.
The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations

Science.gov (United States)

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.
Vibrational spectroscopic investigation of polymorphs and cocrystals of indomethacin.

Science.gov (United States)

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

Energy Technology Data Exchange (ETDEWEB)

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

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.
Spectroscopic parameters, vibrational levels, transition dipole moments and transition probabilities of the 9 low-lying states of the NCl+ cation

Science.gov (United States)

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.

High throughput assessment of cells and tissues: Bayesian classification of spectral metrics from infrared vibrational spectroscopic imaging data.

Science.gov (United States)

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.
System Ba/sub 2/Znsub(1-x)Cusub(x)UO/sub 6/ - a vibrational spectroscopic proof of the Jahn Teller effect

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.
THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEB SITE, AND ON(OFF)LINE TOOLS

Energy Technology Data Exchange (ETDEWEB)

Boersma, C.; Mattioda, A. L.; Allamandola, L. J. [NASA Ames Research Center, MS 245-6, Moffett Field, CA 94035 (United States); Bauschlicher, C. W. Jr.; Ricca, A. [NASA Ames Research Center, MS 230-3, Moffett Field, CA 94035 (United States); Cami, J.; Peeters, E.; De Armas, F. Sánchez; Saborido, G. Puerta [SETI Institute, 189 Bernardo Avenue 100, Mountain View, CA 94043 (United States); Hudgins, D. M., E-mail: Christiaan.Boersma@nasa.gov [NASA Headquarters, MS 3Y28, 300 E St. SW, Washington, DC 20546 (United States)

2014-03-01

A significantly updated version of the NASA Ames PAH IR Spectroscopic Database, the first major revision since its release in 2010, is presented. The current version, version 2.00, contains 700 computational and 75 experimental spectra compared, respectively, with 583 and 60 in the initial release. The spectra span the 2.5-4000 μm (4000-2.5 cm{sup -1}) range. New tools are available on the site that allow one to analyze spectra in the database and compare them with imported astronomical spectra as well as a suite of IDL object classes (a collection of programs utilizing IDL's object-oriented programming capabilities) that permit offline analysis called the AmesPAHdbIDLSuite. Most noteworthy among the additions are the extension of the computational spectroscopic database to include a number of significantly larger polycyclic aromatic hydrocarbons (PAHs), the ability to visualize the molecular atomic motions corresponding to each vibrational mode, and a new tool that allows one to perform a non-negative least-squares fit of an imported astronomical spectrum with PAH spectra in the computational database. Finally, a methodology is described in the Appendix, and implemented using the AmesPAHdbIDLSuite, that allows the user to enforce charge balance during the fitting procedure.
Recent advances in the applications of vibrational spectroscopic imaging and mapping to pharmaceutical formulations

Science.gov (United States)

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.
CONDITIONS FOR STABLE CHIP BREAKING AND PROVISION OF MACHINED SURFACE QUALITY WHILE TURNING WITH ASYMMETRIC TOOL VIBRATIONS

Directory of Open Access Journals (Sweden)

V. K. Sheleh

2015-01-01

Full Text Available The paper considers a process of turning structural steel with asymmetric tool vibrations directed along feeding. Asymmetric vibrations characterized by asymmetry coefficient of vibration cycle, their frequency and amplitude are additionally transferred to the tool in the turning process with the purpose to crush chips. Conditions of stable chip breaking and obtaining optimum dimensions of chip elements have been determined in the paper. In order to reduce a negative impact of the vibration amplitude on a cutting process and quality of the machined surfaces machining must be carried out with its minimum value. In this case certain ratio of the tool vibration frequency to the work-piece rotation speed has been ensured in the paper. A formula has been obtained for calculation of this ratio with due account of the expected length of chip elements and coefficient of vibration cycle asymmetry.Influence of the asymmetric coefficient of the tool vibration cycle on roughness of the machined surfaces and cutting tool wear has been determined in the paper. According to the results pertaining to machining of work-pieces made of 45 and ШХ15 steel the paper presents mathematical relationships of machined surface roughness with cutting modes and asymmetry coefficient of tool vibration cycle. Tool feeding being one of the cutting modes exerts the most significant impact on the roughness value and increase of the tool feeding entails increase in roughness. Reduction in coefficient of vibration cycle asymmetry contributes to surface roughness reduction. However, the cutting tool wear occurs more intensive. Coefficient of the vibration cycle asymmetry must be increased in order to reduce wear rate. Therefore, the choice of the coefficient of the vibration cycle asymmetry is based on the parameters of surface roughness which must be obtained after machining and intensity of tool wear rate.The paper considers a process of turning structural steel with asymmetric
Correlation between vibration amplitude and tool wear in turning: Numerical and experimental analysis

Directory of Open Access Journals (Sweden)

Balla Srinivasa Prasad

2017-02-01

Full Text Available In this paper, a correlation between vibration amplitude and tool wear when in dry turning of AISI 4140 steel using uncoated carbide insert DNMA 432 is analyzed via experiments and finite element simulations. 3D Finite element simulations results are utilized to predict the evolution of cutting forces, vibration displacement amplitudes and tool wear in vibration induced turning. In the present paper, the primary concern is to find the relative vibration and tool wear with the variation of process parameters. These changes lead to accelerated tool wear and even breakage. The cutting forces in the feed direction are also predicted and compared with the experimental trends. A laser Doppler vibrometer is used to detect vibration amplitudes and the usage of Kistler 9272 dynamometer for recording the cutting forces during the cutting process is well demonstrated. A sincere effort is put to investigate the influence of spindle speed, feed rate, depth of cut on vibration amplitude and tool flank wear at different levels of workpiece hardness. Empirical models have been developed using second order polynomial equations for correlating the interaction and higher order influences of various process parameters. Analysis of variance (ANOVA is carried out to identify the significant factors that are affecting the vibration amplitude and tool flank wear. Response surface methodology (RSM is implemented to investigate the progression of flank wear and displacement amplitude based on experimental data. While measuring the displacement amplitude, R-square values for experimental and numerical methods are 98.6 and 97.8. Based on the R-square values of ANOVA it is found that the numerical values show good agreement with the experimental values and are helpful in estimating displacement amplitude. In the case of predicting the tool wear, R-square values were found to be 97.69 and 96.08, respectively for numerical and experimental measures while determining the tool
High-Pressure Catalytic Reactions of C6 Hydrocarbons on PlatinumSingle-Crystals and nanoparticles: A Sum Frequency Generation VibrationalSpectroscopic and Kinetic Study

Energy Technology Data Exchange (ETDEWEB)

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

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 (C₆H₁₁) and π-allyl C₆H₉, respectively, on Pt(100). Increasing pressures to 1.5 Torr form cyclohexyl, π-allyl C₆H₉, and 1,4-cyclohexadiene, illustrating the necessity to investigate catalytic reactions at high-pressures. Simultaneously, GC was used to acquire turnover rates that were correlated to reactive intermediates observed spectroscopically. Benzene hydrogenation on Pt(111) and Pt(100) illustrated structure sensitivity via both vibrational spectroscopy and kinetics. Both cyclohexane and cyclohexene were produced on Pt(111), while only cyclohexane was formed on Pt(100). Additionally, π-allyl c-C₆H₉ was found only on Pt(100), indicating that cyclohexene rapidly dehydrogenates on the (100) surface. The structure insensitive production of cyclohexane was found to exhibit a compensation effect and was analyzed using the selective energy transfer (SET) model. The SET model suggests that the Pt-H system donates energy to the E_2u mode of free benzene, which leads to catalysis. Linear C₆ (n-hexane, 2-methylpentane, 3-methylpentane, and 1-hexene) hydrocarbons were also investigated in the presence and absence of excess hydrogen on Pt
THE POSSIBLE INTERSTELLAR ANION CH{sub 2}CN{sup -}: SPECTROSCOPIC CONSTANTS, VIBRATIONAL FREQUENCIES, AND OTHER CONSIDERATIONS

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.
Effect of magneto rheological damper on tool vibration during hard turning

Science.gov (United States)

Paul, P. Sam; Varadarajan, A. S.

2012-12-01

Recently, the concept of hard turning has gained considerable attention in metal cutting as it can apparently replace the traditional process cycle of turning, heat treating, and finish grinding for assembly of hard wear resistant steel parts. The present investigation aims at developing a magneto rheological (MR) fluid damper for suppressing tool vibration and promoting better cutting performance during hard turning. The magneto rheological Fluid acts as a viscoelastic spring with non-linear vibration characteristics that are controlled by the composition of the magneto rheological fluid, the shape of the plunger and the electric parameters of the magnetizing field. Cutting experiments were conducted to arrive at a set of electrical, compositional and shape parameters that can suppress tool vibration and promote better cutting performance during turning of AISI 4340 steel of 46 HRC with minimal fluid application using hard metal insert with sculptured rake face. It was observed that the use of MR fluid damper reduces tool vibration and improves the cutting performance effectively. Also commercialization of this idea holds promise to the metal cutting industry.
Vibrational and chiroptical spectroscopic characterization of gamma-turn model cyclic tetrapeptides containing two beta-Ala residues.

Science.gov (United States)

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

Directory of Open Access Journals (Sweden)

Shang-Liang Chen

2015-12-01

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

Energy Technology Data Exchange (ETDEWEB)

Rong, Weibin; Fan, Zenghua, E-mail: zenghua-fan@163.com; Wang, Lefeng; Xie, Hui; Sun, Lining [State Key Laboratory of Robotics and System, Harbin Institute of Technology, Harbin, Heilongjiang (China)

2014-08-01

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

International Nuclear Information System (INIS)

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

2014-01-01

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

Directory of Open Access Journals (Sweden)

S. S. Abuthakeer

2011-06-01

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

Science.gov (United States)

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.
Tooling device design for vibration-assisted high speed shaping of PMMA

International Nuclear Information System (INIS)

Mostofa, Md. Golam; Noh, J. H.; Kim, H. Y.; Ahn, J. H.; Kang, D. B.

2010-01-01

PMMA optical components that are used as one of the most important parts of high precision equipment and machines are increasingly replacing the glass due to the various advantages of PMMA. Especially in Light Guide Panels, the PMMA sheet that is used in Liquid Crystal Displays plays an important role in scattering the incident light and requires very fine machining as the sheet is directly related to the optical characteristics of the panels. The High Speed End milling and High Speed Shaping processes that are widely adopted and applied to the precise machining of Light Incident Plane still have quality problems, such as cracks, breakages, poor waviness, and straightness. This paper presents the tooling device design for machining a Light Incident Plane through vibration-assisted High Speed Shaping for increasing the optical quality by minimizing the above-mentioned problems. The cutting tool and the tool post presented in this paper are designed by the authors to increase the magnitude of the cutting stroke by adopting the resonant frequency without weakening the stiffness and to reduce vibrations during even high speed feeding. The dynamic characteristics of the cutting tool and the tool post are evaluated through simulation and experiment as well. The results reveal very appropriate dynamic characteristics for vibration-assisted High Speed Shaping
Development of Dual-Axis MEMS Accelerometers for Machine Tools Vibration Monitoring

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Chih-Yung Huang

2016-07-01

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

OpenAIRE

Shang-Liang Chen; Yin-Ting Cheng; Chin-Fa Su

2015-01-01

Recently, the intelligent systems of technology have become one of the major items in the development of machine tools. One crucial technology is the machinery status monitoring function, which is required for abnormal warnings and the improvement of cutting efficiency. During processing, the mobility act of the spindle unit determines the most frequent and important part such as automatic tool changer. The vibration detection system includes the development of hardware and software, such as ...
Vibrational and electronic spectroscopic studies of melatonin

Science.gov (United States)

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

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.
Experimental and theoretical studies on the structural, spectroscopic and hydrogen bonding on 4-nitro-n-(2,4-dinitrophenyl) benzenamine

Science.gov (United States)

Subhapriya, G.; Kalyanaraman, S.; Jeyachandran, M.; Ragavendran, V.; Krishnakumar, V.

2018-04-01

Synthesized 4-nitro-N-(2,4-dinitrophenyl) benzenamine (NDPBA) molecule was confirmed applying the tool of NMR. Theoretical prediction addressed the NMR chemical shifts and correlated well with the experimental data. The molecule subjected to theoretical DFT at 6-311++G** level unraveled the spectroscopic and structural properties of the NDPBA molecule. Moreover the structural features proved the occurrence of intramolecular Nsbnd H· · O hydrogen bonding in the molecule which was further confirmed with the help of Frontier molecular orbital analysis. Vibrational spectroscopic characterization through FT-IR and Raman experimentally and theoretically gave an account for the vibrational properties. An illustration of the topology of the molecule theoretically helped also in finding the hydrogen bonding energy.

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

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.
Vibrational spectroscopy in diagnosis and screening

CERN Document Server

Severcan, F

2012-01-01

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

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.
Conditions for Stable Chip Breaking and Provision of Machined Surface Quality While Turning with Asymmetric Tool Vibrations

OpenAIRE

Шелег, В. К.; Молочко, В. И.; Данильчик, С. С.

2015-01-01

The paper considers a process of turning structural steel with asymmetric tool vibrations directed along feeding. Asymmetric vibrations characterized by asymmetry coefficient of vibration cycle, their frequency and amplitude are additionally transferred to the tool in the turning process with the purpose to crush chips. Conditions of stable chip breaking and obtaining optimum dimensions of chip elements have been determined in the paper. In order to reduce a negative impact of the vibration a...
Design of Contactlessly Powered and Piezoelectrically Actuated Tools for Non-Resonant Vibration Assisted Milling

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Martin Silge

2018-04-01

Full Text Available This contribution presents a novel design approach for vibration assisted machining (VAM. A lot of research has already been done regarding the influence of superimposed vibrations during a milling process, but there is almost no information about how to design a VAM tool where the tool is actually rotating. The proposed system consists of a piezoelectric actuator for vibration excitation, an inductive contactless energy transfer system and an electronic circuit for powering the actuated tool. The main benefit of transferring the required power without mechanical contact is that the maximum spindle speed is no longer restricted by friction of slip rings. A detailed model is shown that enables for preliminary estimation of the system’s response to different excitation signals. Experimental data are provided to validate the model. Finally, some parts are shown that have been manufactured using the contactlessly actuated milling tool.
Diagnostics of hand-arm system disorders in workers who use vibrating tools.

Science.gov (United States)

Gemne, G

1997-02-01

A hand-arm vibration syndrome occurs in some workers who use hand held vibrating tools. It is recognised to consist of white fingers, diffusely distributed finger neuropathy, pain in the arm and hand, and a small excess risk of osteoarthrosis from percussion to the wrist and elbow. Carpal tunnel syndrome is mainly due to ergonomic factors other than vibration, but certain factors related to vibration may contribute to its development. A decrease in muscle power induced by vibration, and excessive hearing deficit have been postulated. The assessment of a disorder suspected of being induced by vibration includes deciding whether there is a disorder and, if so, whether the symptoms can be caused by vibration. To decide whether the symptoms can be caused by vibration epidemiological documentation and pathogenically reasonable theories must exist. A causal diagnosis finally requires and epidemiological decision whether or not the factual exposure has elicited the patient's symptoms. Epidemiological data on the quantitative association between vibration and excessive risks of white fingers and diffusely distributed neuropathy are incomplete. The symptomatic diagnosis of white fingers is still mainly based on anamnestic information. Available laboratory tests are incapable of grading the severity of individual cases. Recording the finger systolic blood pressure during cold provocation is a method of symptomatic diagnosis with reasonable levels of specificity, sensitivity, and predictive value. For diffusely distributed neuropathy these levels are lower than desired. Electrodiagnostic tests for carpal tunnel syndrome have sufficient validity. Proper exposure evaluation must be based on an appreciation of the character of the vibration as well as effective duration and intermittency. If this is not taken into account, the number of hours of exposure and intensity of vibration are likely to be non-commensurable variables, and the simple product of them is a questionable dose
Nonlinear spectroscopic studies of chiral media

International Nuclear Information System (INIS)

Belkin, Mikhail Alexandrovich

2004-01-01

Molecular chirality plays an important role in chemistry, biology, and medicine. Traditional optical techniques for probing chirality, such as circular dichroism and Raman optical activity rely on electric-dipole forbidden transitions. As a result, their intrinsic low sensitivity limits their use to probe bulk chirality rather than chiral surfaces, monolayers or thin films often important for chemical or biological systems. Contrary to the traditional chirality probes, chiral signal in sum-frequency generation (SFG) is electric-dipole allowed both on chiral surface and in chiral bulk making it a much more promising tool for probing molecular chirality. SFG from a chiral medium was first proposed in 1965, but had never been experimentally confirmed until this thesis work was performed. This thesis describes a set of experiments successfully demonstrating that chiral SFG responses from chiral monolayers and liquids are observable. It shows that, with tunable inputs, SFG can be used as a sensitive spectroscopic tool to probe chirality in both electronic and vibrational resonances of chiral molecules. The monolayer sensitivity is feasible in both cases. It also discusses the relevant theoretical models explaining the origin and the strength of the chiral signal in vibrational and electronic SFG spectroscopies
The Astrophysical Weeds: Rotational Transitions in Excited Vibrational States

Science.gov (United States)

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

2017-06-01

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

Science.gov (United States)

Min, James B.

2005-01-01

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

Directory of Open Access Journals (Sweden)

I. I. Ivanov

2015-01-01

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

Science.gov (United States)

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 Micro-Spectroscopy of Human Tissues Analysis: Review.

Science.gov (United States)

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

2017-05-04

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

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
Spectroscopic Tools for Quantitative Studies of DNA Structure and Dynamics

DEFF Research Database (Denmark)

Preus, Søren

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

Directory of Open Access Journals (Sweden)

Tomislav Vrbanec

2017-01-01

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

International Nuclear Information System (INIS)

Tratar, Janez; Pusavec, Franci; Kopac, Janez

2014-01-01

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

Energy Technology Data Exchange (ETDEWEB)

Radecki, Peter P [Los Alamos National Laboratory; Farinholt, Kevin M [Los Alamos National Laboratory; Park, Gyuhae [Los Alamos National Laboratory; Bement, Matthew T [Los Alamos National Laboratory

2008-01-01

The machining process is very important in many engineering applications. In high precision machining, surface finish is strongly correlated with vibrations and the dynamic interactions between the part and the cutting tool. Parameters affecting these vibrations and dynamic interactions, such as spindle speed, cut depth, feed rate, and the part's material properties can vary in real-time, resulting in unexpected or undesirable effects on the surface finish of the machining product. The focus of this research is the development of an improved machining process through the use of active vibration damping. The tool holder employs a high bandwidth piezoelectric actuator with an adaptive positive position feedback control algorithm for vibration and chatter suppression. In addition, instead of using external sensors, the proposed approach investigates the use of a collocated piezoelectric sensor for measuring the dynamic responses from machining processes. The performance of this method is evaluated by comparing the surface finishes obtained with active vibration control versus baseline uncontrolled cuts. Considerable improvement in surface finish (up to 50%) was observed for applications in modern day machining.
Eddy currents self-tuning dynamic vibration absorber for machine tool chatter suppression

OpenAIRE

Aguirre , Gorka; Gorostiaga , Mikel; Porchez , Thomas; Munoa , Jokin

2013-01-01

International audience; The current trend in machine tool design aims at stiffer machines with lowerinfluence of friction, leading to faster and more precise machines. However, this is atthe expense of reducing the machine damping, which is mainly produced by friction,and thus increasing the risk of suffering from a self-excited vibration named chatter,which limits the productivity of the process. Dynamic vibration absorbers (DVAs)offer a relatively simple and low cost solution to reduce chat...
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.
Instantaneous Purified Orbit: A New Tool for Analysis of Nonstationary Vibration of Rotor System

Directory of Open Access Journals (Sweden)

Shi Dongfeng

2001-01-01

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

Statistical analysis of surface roughness in turning based on cutting parameters and tool vibrations with response surface methodology (RSM)

Science.gov (United States)

Touati, Soufiane; Mekhilef, Slimane

2018-03-01

In this paper, we present an experimental study to determine the effect of the cutting conditions and tool vibration on the surface roughness in finish turning of 32CrMoV12-28 steel, using carbide cutting tool YT15. For these purposes, a linear quadratic model in interaction of connecting surface roughness (Ra, Rz) with different combinations of cutting parameters such as cutting speed, feed rate, depth of cut and tool vibration, in radial and in tangential cutting force directions (Vy) and (Vz) is elaborated. In order to express the degree of interaction of cutting parameters and tool vibration, a multiple linear regression and response surface methodology are adopted. The application of this statistical technique for predicting the surface roughness shows that the feed rate is the most dominant factor followed by the cutting speed. However, the depth of the cut and tool vibrations have secondary effect. The presented models have some interest since they are used in the cutting process optimization.
Micro-Vibration Performance Prediction of SEPTA24 Using SMeSim (RUAG Space Mechanism Simulator Tool)

Science.gov (United States)

Omiciuolo, Manolo; Lang, Andreas; Wismer, Stefan; Barth, Stephan; Szekely, Gerhard

2013-09-01

Scientific space missions are currently challenging the performances of their payloads. The performances can be dramatically restricted by micro-vibration loads generated by any moving parts of the satellites, thus by Solar Array Drive Assemblies too. Micro-vibration prediction of SADAs is therefore very important to support their design and optimization in the early stages of a programme. The Space Mechanism Simulator (SMeSim) tool, developed by RUAG, enhances the capability of analysing the micro-vibration emissivity of a Solar Array Drive Assembly (SADA) under a specified set of boundary conditions. The tool is developed in the Matlab/Simulink® environment throughout a library of blocks simulating the different components a SADA is made of. The modular architecture of the blocks, assembled by the user, and the set up of the boundary conditions allow time-domain and frequency-domain analyses of a rigid multi-body model with concentrated flexibilities and coupled- electronic control of the mechanism. SMeSim is used to model the SEPTA24 Solar Array Drive Mechanism and predict its micro-vibration emissivity. SMeSim and the return of experience earned throughout its development and use can now support activities like verification by analysis of micro-vibration emissivity requirements and/or design optimization to minimize the micro- vibration emissivity of a SADA.
Analysis of the effect of ultrasonic vibrations on the performance of micro-electrical discharge machining of A2 tool steel

DEFF Research Database (Denmark)

Puthumana, Govindan

2016-01-01

a systematic analysis of the influence of kinetic effects of the ultrasonic vibrations on the material removal rate (MRR) and tool electrode wear rate (TWR). The tool wear ratio was estimated for the process at all processing conditions. The maximum variation in tool wear ratio is observed to be 82%. Therefore......, MRR and TWR were independently analyzed by using three scientific tools: i) AOM plots, ii) interaction plots and iii) three-dimensional scatter plots. The increase in MRR is 47% corresponding to an increase in the maximum power of vibrations by 30%. The ultrasonic vibrations are found to be very...
DIAGNOSTICS OF WORKPIECE SURFACE CONDITION BASED ON CUTTING TOOL VIBRATIONS DURING MACHINING

Directory of Open Access Journals (Sweden)

Jerzy Józwik

2015-05-01

Full Text Available The paper presents functional relationships between surface geometry parameters, feed and vibrations level in the radial direction of the workpiece. Time characteristics of the acceleration of cutting tool vibration registered during C45 steel and stainless steel machining for separate axes (X, Y, Z were presented as a function of feedrate f. During the tests surface geometric accuracy assessment was performed and 3D surface roughness parameters were determined. The Sz parameter was selected for the analysis, which was then collated with RMS vibration acceleration and feedrate f. The Sz parameter indirectly provides information on peak to valley height and is characterised by high generalising potential i.e. it is highly correlated to other surface and volume parameters of surface roughness. Test results presented in this paper may constitute a valuable source of information considering the influence of vibrations on geometric accuracy of elements for engineers designing technological processes.
Circularly polarized infrared and visible sum-frequency-generation spectroscopy: Vibrational optical activity measurement

International Nuclear Information System (INIS)

Cheon, Sangheon; Cho, Minhaeng

2005-01-01

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

Science.gov (United States)

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

International Nuclear Information System (INIS)

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

2015-01-01

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

Science.gov (United States)

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.
Torsional vibration signal analysis as a diagnostic tool for planetary gear fault detection

Science.gov (United States)

Xue, Song; Howard, Ian

2018-02-01

This paper aims to investigate the effectiveness of using the torsional vibration signal as a diagnostic tool for planetary gearbox faults detection. The traditional approach for condition monitoring of the planetary gear uses a stationary transducer mounted on the ring gear casing to measure all the vibration data when the planet gears pass by with the rotation of the carrier arm. However, the time variant vibration transfer paths between the stationary transducer and the rotating planet gear modulate the resultant vibration spectra and make it complex. Torsional vibration signals are theoretically free from this modulation effect and therefore, it is expected to be much easier and more effective to diagnose planetary gear faults using the fault diagnostic information extracted from the torsional vibration. In this paper, a 20 degree of freedom planetary gear lumped-parameter model was developed to obtain the gear dynamic response. In the model, the gear mesh stiffness variations are the main internal vibration generation mechanism and the finite element models were developed for calculation of the sun-planet and ring-planet gear mesh stiffnesses. Gear faults on different components were created in the finite element models to calculate the resultant gear mesh stiffnesses, which were incorporated into the planetary gear model later on to obtain the faulted vibration signal. Some advanced signal processing techniques were utilized to analyses the fault diagnostic results from the torsional vibration. It was found that the planetary gear torsional vibration not only successfully detected the gear fault, but also had the potential to indicate the location of the gear fault. As a result, the planetary gear torsional vibration can be considered an effective alternative approach for planetary gear condition monitoring.
Theoretical and vibrational spectroscopic approach to keto-enol tautomerism in methyl-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3-oxopropanoylcarbamate

Science.gov (United States)

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.
In situ spectroscopic ellipsometry as a surface sensitive tool to probe thin film growth

International Nuclear Information System (INIS)

Liu, C.

1999-01-01

Sputtered thin film and multilayer x-ray mirrors are made routinely at the Advanced Photon Source (APS) for the APS users. Precise film growth control and characterization are very critical in fabricating high-quality x-ray mirrors. Film thickness calibrations are carried out using in situ and ex situ spectroscopic ellipsometry, interferometry, and x-ray scattering. To better understand the growth and optical properties of different thin film systems, we have carried out a systematic study of sputtered thin films of Au, Rh, Pg Pd, Cu, and Cr, using in situ ellipsometry. Multiple data sets were obtained in situ for each film material with incremental thicknesses and were analyzed with their correlation in mind. We found that in situ spectroscopic ellipsometry as a surface-sensitive tool can also be used to probe the growth and morphology of the thin film system. This application of in situ spectroscopic ellipsometry for metal thin film systems will be discussed
STUDY OF THE VIBRATION LEVEL IN CASE OF MANUFACTURING ON A CNC MACHINE-TOOL

Directory of Open Access Journals (Sweden)

Ioan Călin ROȘCA

2015-12-01

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

International Nuclear Information System (INIS)

Rashev, Svetoslav; Moule, David C.

2003-01-01

The object of the present work is to develop a model that provides realistic estimates of the vibrational level density in polyatomic molecules in a given electronic state, at very high (chemically relevant) vibrational excitation energies. For S 0 formaldehyde (D 2 CO), acetylene, and a number of triatomics, the estimates using conventional spectroscopic formulas have yielded densities at the dissociation threshold, very much lower than the experimentally measured values. In the present work we have derived a general formula for the vibrational energy levels of a polyatomic molecule, which is a generalization of the conventional Dunham spectroscopic expansion. Calculations were performed on the vibrational level density in S 0 D 2 CO, H 2 C 2 , and NO 2 at excitation energies in the vicinity of the dissociation limit, using the newly derived formula. The results from the calculations are in reasonable agreement with the experimentally measured data
The molecular structure of the borate mineral inderite Mg(H4B3O7)(OH) · 5H2O--a vibrational spectroscopic study.

Science.gov (United States)

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.
APPLICATION OF THE SPECTRUM ANALYSIS WITH USING BERG METHOD TO DEVELOPED SPECIAL SOFTWARE TOOLS FOR OPTICAL VIBRATION DIAGNOSTICS SYSTEM

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.
Dynamic analysis and vibration testing of CFRP drive-line system used in heavy-duty machine tool

Directory of Open Access Journals (Sweden)

Mo Yang

2018-03-01

Full Text Available Low critical rotary speed and large vibration in the metal drive-line system of heavy-duty machine tool affect the machining precision seriously. Replacing metal drive-line with the CFRP drive-line can effectively solve this problem. Based on the composite laminated theory and the transfer matrix method (TMM, this paper puts forward a modified TMM to analyze dynamic characteristics of CFRP drive-line system. With this modified TMM, the CFRP drive-line of a heavy vertical miller is analyzed. And the finite element modal analysis model of the shafting is established. The results of the modified TMM and finite element analysis (FEA show that the modified TMM can effectively predict the critical rotary speed of CFRP drive-line. And the critical rotary speed of CFRP drive-line is 20% higher than that of the original metal drive-line. Then, the vibration of the CFRP and the metal drive-line were tested. The test results show that application of the CFRP drive shaft in the drive-line can effectively reduce the vibration of the heavy-duty machine tool. Keywords: CFRP drive-line system, Dynamic behavior, Transfer matrix, Vibration measurement
Spectroscopic characterization of manganese-doped alkaline earth

Indian Academy of Sciences (India)

The intensity and frequency variations for the characteristic phosphate group vibrations have been correlated with the changes of the structural units present in these glasses. Depolymerization of the phosphate chains in all the glasses is observed with replacement of alkaline earth content by spectroscopic studies.
Probing the microscopic hydrophobicity of smectite surfaces. A vibrational spectroscopic study of dibenzo-p-dioxin sorption to smectite.

Science.gov (United States)

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 studies of Isoleucine by quantum chemical calculations.

Science.gov (United States)

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.
Spectroscopic Studies of Molecular Systems relevant in Astrobiology

Science.gov (United States)

Fornaro, Teresa

2016-01-01

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

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...
Dynamic analysis and vibration testing of CFRP drive-line system used in heavy-duty machine tool

Science.gov (United States)

Yang, Mo; Gui, Lin; Hu, Yefa; Ding, Guoping; Song, Chunsheng

2018-03-01

Low critical rotary speed and large vibration in the metal drive-line system of heavy-duty machine tool affect the machining precision seriously. Replacing metal drive-line with the CFRP drive-line can effectively solve this problem. Based on the composite laminated theory and the transfer matrix method (TMM), this paper puts forward a modified TMM to analyze dynamic characteristics of CFRP drive-line system. With this modified TMM, the CFRP drive-line of a heavy vertical miller is analyzed. And the finite element modal analysis model of the shafting is established. The results of the modified TMM and finite element analysis (FEA) show that the modified TMM can effectively predict the critical rotary speed of CFRP drive-line. And the critical rotary speed of CFRP drive-line is 20% higher than that of the original metal drive-line. Then, the vibration of the CFRP and the metal drive-line were tested. The test results show that application of the CFRP drive shaft in the drive-line can effectively reduce the vibration of the heavy-duty machine tool.
EXPERIMENTAL MONTAGE USED TO STUDY THE VIBRATION OF THE DRILL TOOL IN THE PROCESS OF MANUFACTURING THE BRONZE MATERIALS

Directory of Open Access Journals (Sweden)

Cosmin-Mihai MIRIŢOIU

2013-05-01

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

Science.gov (United States)

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

2017-08-01

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

Science.gov (United States)

Keiderling, Timothy A

2017-12-01

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

Science.gov (United States)

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

2015-01-01

Vibration-reducing (VR) gloves have been used to reduce the hand-transmitted vibration exposures from machines and powered hand tools but their effectiveness remains unclear, especially for finger protection. The objectives of this study are to determine whether VR gloves can attenuate the vibration transmitted to the fingers and to enhance the understanding of the mechanisms of how these gloves work. Seven adult male subjects participated in the experiment. The fixed factors evaluated include hand force (four levels), glove condition (gel-filled, air bladder, no gloves), and location of the finger vibration measurement. A 3-D laser vibrometer was used to measure the vibrations on the fingers with and without wearing a glove on a 3-D hand-arm vibration test system. This study finds that the effect of VR gloves on the finger vibration depends on not only the gloves but also their influence on the distribution of the finger contact stiffness and the grip effort. As a result, the gloves increase the vibration in the fingertip area but marginally reduce the vibration in the proximal area at some frequencies below 100 Hz. On average, the gloves reduce the vibration of the entire fingers by less than 3% at frequencies below 80 Hz but increase at frequencies from 80 to 400 Hz. At higher frequencies, the gel-filled glove is more effective at reducing the finger vibration than the air bladder-filled glove. The implications of these findings are discussed. Relevance to industry Prolonged, intensive exposure to hand-transmitted vibration can cause hand-arm vibration syndrome. Vibration-reducing gloves have been used as an alternative approach to reduce the vibration exposure. However, their effectiveness for reducing finger-transmitted vibrations remains unclear. This study enhanced the understanding of the glove effects on finger vibration and provided useful information on the effectiveness of typical VR gloves at reducing the vibration transmitted to the fingers. The new
Millimeterwave spectroscopy of active laser plasmas; the excited vibrational states of HCN

International Nuclear Information System (INIS)

De Lucia, F.C.; Helminger, P.A.

1977-01-01

Millimeter and submillimeter microwave techniques have been used for the spectroscopic study of an HCN laser plasma. Forty-seven rotational transitions in 12 excited vibrational states have been observed. Numerous rotational, vibrational, and perturbation parameters have been calculated from these data. A discussion of experimental techniques is included
Particle in a Disk: A Spectroscopic and Computational Laboratory Exercise Studying the Polycyclic Aromatic Hydrocarbon Corannulene

Science.gov (United States)

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

2014-01-01

This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool.

Science.gov (United States)

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

2015-02-15

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

Science.gov (United States)

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.
Detection and Monitoring of Neurotransmitters - a Spectroscopic Analysis

Science.gov (United States)

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.
Vibrational spectroscopic and gravimetric study of some Hofmann-CBA-Type Host and host-guest compounds

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
Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity.

Science.gov (United States)

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

DEFF Research Database (Denmark)

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

2009-01-01

OBJECTIVES: Solid-state transformations may occur during any stage of pharmaceutical processing and upon storage of a solid dosage form. Early detection and quantification of these transformations during the manufacture of solid dosage forms is important since the physical form of an active...... pharmaceutical ingredient can significantly influence its processing behaviour, including powder flow and compressibility, and biopharmaceutical properties such as solubility, dissolution rate and bioavailability. KEY FINDINGS: Vibrational spectroscopic techniques such as infrared, near-infrared, Raman and, most...... multivariate approaches where even overlapping spectral bands can be analysed. SUMMARY: This review discusses the applications of different vibrational spectroscopic techniques to detect and monitor solid-state transformations possible for crystalline polymorphs, hydrates and amorphous forms of pharmaceutical...
Vibration Diagnostics as an effective Tool for Testing Engines of Internal Combustion

Directory of Open Access Journals (Sweden)

Ferenc Dömötör

2017-10-01

Full Text Available There are several methods of automotive diagnostics used in services to detect a large variety of faults and damages of various parts of engines of internal combustion. Undoubtedly, they are effective, but they are simply unable to find all types of mechanical faults occurring during the operation. This is the reason why authors of this paper tried to use a special tool, which has been proven for years for detecting faults of rolling element bearing in rotating machinery. During their research, the authors tried to find valuable results by measuring vibration of various parts of engines. Three items were tested, a Diesel engine and two Otto motors. A large number of measurements have been taken at various speed, at different points, in different directions, with different parameter setup, etc. However, there was one setup which has been applied to all three engines. It is the measurement setup of vibration velocity, in the frequency range of 2 Hz-300 Hz. Valuable consequences have been found regarding the clogging of the air filters and the exhaust systems. As a conclusion the authors expressed their opinion, that, apart from the traditional diagnostic methods used in services, vibration measurements can also be useful, especially for detecting faults of rolling element bearings.
Conformational and vibrational reassessment of solid paracetamol

Science.gov (United States)

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

2017-08-01

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

Science.gov (United States)

Amato, Deborah; Pankow, David; Thomsen, Knud

2000-01-01

The High Energy Solar Spectroscopic Imager (HESSI) is a solar x-ray and gamma-ray observatory scheduled for launch in November 2000. Vibration testing of the HESSI imager flight unit was performed in August 1999. The HESSI imager consists of a composite metering tube, two aluminum trays mounted to the tube on titanium flexure mounts, and nine modulation grids mounted on each tray. The vibration tests were acceleration controlled and force limited, in order to prevent overtesting. The force limited strategy reduced the shaker force and notched the acceleration at resonances. The test set-up, test levels, and results are presented. The development of the force limits is also discussed. The imager successfully survived the vibration testing.
Vibrations and Stability: Solved Problems

DEFF Research Database (Denmark)

Thomsen, Jon Juel

Worked out solutions for exercise problems in J. J. Thomsen 'Vibrations and Stability: Advanced Theory, Analysis, and Tools', Springer, Berlin - Heidelberg, 2003.......Worked out solutions for exercise problems in J. J. Thomsen 'Vibrations and Stability: Advanced Theory, Analysis, and Tools', Springer, Berlin - Heidelberg, 2003....
CONTRIBUTIONS TO THE STUDY OF THE VIBRATIONS FREQUENCY OF THE DRILL TOOL IN THE PROCESS OF MANUFACTURING THE BRONZE MATERIALS

Directory of Open Access Journals (Sweden)

Cosmin-Mihai MIRIŢOIU

2013-05-01

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

Energy Technology Data Exchange (ETDEWEB)

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

2008-07-01

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

Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method

Science.gov (United States)

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 spectra of 2-nitrobenzanthrone: An experimental and computational study

Science.gov (United States)

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

Science.gov (United States)

Kneipp, Katrin; Kneipp, Janina; Kneipp, Harald

2007-03-01

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

Science.gov (United States)

SHIBATA, Nobuyuki

2017-01-01

Anti-vibration gloves have been used in real workplaces to reduce vibration transmitted through hand-held power tools to the hand. Generally materials used for vibration attenuation in gloves are resilient materials composed of certain synthetic and/or composite polymers. The mechanical characteristics of the resilient materials used in anti-vibration gloves are prone to be influenced by environmental conditions such as temperature, humidity, and photo-irradiation, which cause material degradation and aging. This study focused on the influence of shelf aging on the vibration attenuation performance of air-packaged anti-vibration gloves following 2 yr of shelf aging. Effects of shelf aging on the vibration attenuation performance of anti-vibration gloves were examined according to the Japan industrial standard JIS T8114 test protocol. The findings indicate that shelf aging induces the reduction of vibration attenuation performance in air-packaged anti-vibration gloves. PMID:28978817
Recent advances in biosynthetic modeling of nitric oxide reductases and insights gained from nuclear resonance vibrational and other spectroscopic studies

Energy Technology Data Exchange (ETDEWEB)

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

2015-10-05

This Forum Article focuses on recent advances in structural and spectroscopic studies of biosynthetic models of nitric oxide reductases (NORs). NORs are complex metalloenzymes found in the denitrification pathway of Earth's nitrogen cycle where they catalyze the proton-dependent twoelectron reduction of nitric oxide (NO) to nitrous oxide (N₂O). While much progress has been made in biochemical and biophysical studies of native NORs and their variants, a. clear mechanistic understanding of this important metalloenzyme related to its function is still elusive. We report herein UV vis and nuclear resonance vibrational spectroscopy (NRVS) studies of mononitrosylated intermediates of the NOR reaction of a biosynthetic model. The ability to selectively substitute metals at either heme or nonheme metal sites allows the introduction of independent ⁵⁷Fe probe atoms at either site, as well as allowing the preparation of analogues of stable reaction intermediates by replacing either metal with a redox inactive metal. Together with previous structural and spectroscopic results, we summarize insights gained from studying these biosynthetic models toward understanding structural features responsible for the NOR activity and its mechanism. As a result, the outlook on NOR modeling is also discussed, with an emphasis on the design of models capable of catalytic turnovers designed based on close mimics of the secondary coordination sphere of native NORs.
Raman and infrared spectroscopic studies of the structure of water (H2O, HOD, D2O) in stoichiometric crystalline hydrates and in electrolyte solutions

International Nuclear Information System (INIS)

Buanam-Om, C.

1981-01-01

The chapter of reviews presents in particular the Badger-Bauer-rule, distance and angle dependence of O-H...Y hydrogen bond and the structure of aqueous electrolyte solutions. A chapter of vibrational spectroscopic investigations of crystalline hydrates - metal perchlorate hydrates follows. Two further chapters just so investigate metal halide hydrates and some sulfate hydrates and related systems. The following chapter describes near infrared spectroscopic investigations of HOD(D 2 O) and its electrolyte solutions. The concluding chapter contains thermodynamic consequences and some properties of electrolyte solutions from vibrational spectroscopic investigations. (SPI) [de
Instrumental analysis of bacterial cells using vibrational and emission Moessbauer spectroscopic techniques

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
Instrumental analysis of bacterial cells using vibrational and emission Moessbauer spectroscopic techniques

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.
Developed vibration waveform monitoring unit for CBM

International Nuclear Information System (INIS)

Hamada, T.; Hotsuta, K.; Hirose, I.; Morita, E.

2007-01-01

In nuclear power plants, many rotating machines such as pumps and fans are in use. Shikoku Research Institute Inc. has recently developed easy-to-use tools to facilitate the maintenance of such equipment. They include a battery-operated vibration waveform monitoring unit which allows unmanned vibration monitoring on a regular basis and data collection even from intermittently operating equipment, a waveform data collector which can be used for easy collection, storage, control, and analysis of raw vibration waveform data during normal operation, and vibration analysis and evaluation tools. A combination of these tools has a high potential for optimization of rotating equipment maintenance. (author)
Accurate potential energy curves, spectroscopic parameters, transition dipole moments, and transition probabilities of 21 low-lying states of the CO+ cation

Science.gov (United States)

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.
Quantum chemical studies on structural, vibrational, nonlinear optical properties and chemical reactivity of indigo carmine dye

Science.gov (United States)

El-Mansy, M. A. M.

2017-08-01

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

National Research Council Canada - National Science Library

Field, Robert

1997-01-01

Through Stimulated Emission Pumping (SEP) studies of highly excited vibrational levels of the electronic ground state of HCP, the spectroscopic signatures of bond breaking isomer/atom (HCP right arrow HPC...
Linear response properties required to simulate vibrational spectra of biomolecules in various media: (R)-phenyloxirane (A comparative theoretical and spectroscopic vibrational study)

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

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

Energy Technology Data Exchange (ETDEWEB)

Ali, Hassan Refat H. [Chemical and Forensic Sciences/University Analytical Centre, School of Life Sciences, University of Bradford, Richmond Road, Bradford BD7 1DP (United Kingdom); Edwards, Howell G.M. [Chemical and Forensic Sciences/University Analytical Centre, School of Life Sciences, University of Bradford, Richmond Road, Bradford BD7 1DP (United Kingdom)], E-mail: 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.
Vibrational spectroscopic study of poldervaartite CaCa[SiO3(OH)(OH)

Science.gov (United States)

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.
Nonplanar property study of antifungal agent tolnaftate-spectroscopic approach

Science.gov (United States)

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.
The effect of synthesis temperature on the formation of hydrotalcites in Bayer liquor: a vibrational spectroscopic analysis.

Science.gov (United States)

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 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.
Vibrational spectroscopy

Science.gov (United States)

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...

Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method

Science.gov (United States)

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.
Vibrational spectroscopic (FT-IR, FT-Raman) and quantum mechanical study of 4-(2-chlorophenyl)-2-ethyl-9-methyl-6H-thieno[3,2-f] [1,2,4]triazolo[4,3-a][1,4] diazepine

Science.gov (United States)

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.
Per-operative vibration analysis: a valuable tool for defining correct stem insertion: preliminary report.

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Mulier, Michiel; Pastrav, Cesar; Van der Perre, Georges

2008-01-01

Defining the stem insertion end point during total hip replacement still relies on the surgeon's feeling. When a custom-made stem prosthesis with an optimal fit into the femoral canal is used, the risk of per-operative fractures is even greater than with standard prostheses. Vibration analysis is used in other clinical settings and has been tested as a means to detect optimal stem insertion in the laboratory. The first per-operative use of vibration analysis during non-cemented custom-made stem insertion in 30 patients is reported here. Thirty patients eligible for total hip replacement with uncemented stem prosthesis were included. The neck of the stem was connected with a shaker that emitted white noise as excitation signal and an impedance head that measured the frequency response. The response signal was sent to a computer that analyzed the frequency response function after each insertion phase. A technician present in the operating theatre but outside the laminated airflow provided feed-back to the surgeon. The correlation index between the frequency response function measured during the last two insertion hammering sessions was >0.99 in 86.7% of the cases. In four cases the surgeon stopped the insertion procedure because of a perceived risk of fracture. Two special cases illustrating the potential benefit of per-operative vibration analysis are described. The results of intra-operative vibration analysis indicate that this technique may be a useful tool assisting the orthopaedic surgeon in defining the insertion endpoint of the stem. The development of a more user-friendly device is therefore warranted.
Proceedings of the national conference on exploring the frontiers of vibrational spectroscopy: abstracts

International Nuclear Information System (INIS)

2011-01-01

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

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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.
Theory for Nonlinear Spectroscopy of Vibrational Polaritons

OpenAIRE

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

2017-01-01

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

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Hermann, Tomasz; Dobry, Marian Witalis

2017-09-01

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

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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
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
Statistical strategies to reveal potential vibrational markers for in vivo analysis by confocal Raman spectroscopy

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Oliveira Mendes, Thiago de; Pinto, Liliane Pereira; Santos, Laurita dos; Tippavajhala, Vamshi Krishna; Téllez Soto, Claudio Alberto; Martin, Airton Abrahão

2016-07-01

The analysis of biological systems by spectroscopic techniques involves the evaluation of hundreds to thousands of variables. Hence, different statistical approaches are used to elucidate regions that discriminate classes of samples and to propose new vibrational markers for explaining various phenomena like disease monitoring, mechanisms of action of drugs, food, and so on. However, the technical statistics are not always widely discussed in applied sciences. In this context, this work presents a detailed discussion including the various steps necessary for proper statistical analysis. It includes univariate parametric and nonparametric tests, as well as multivariate unsupervised and supervised approaches. The main objective of this study is to promote proper understanding of the application of various statistical tools in these spectroscopic methods used for the analysis of biological samples. The discussion of these methods is performed on a set of in vivo confocal Raman spectra of human skin analysis that aims to identify skin aging markers. In the Appendix, a complete routine of data analysis is executed in a free software that can be used by the scientific community involved in these studies.
Application of comparative vibrational spectroscopic and mechanistic studies in analysis of fisetin structure

Science.gov (United States)

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.
Optical spectroscopic elucidation of beta-turns in disulfide bridged cyclic tetrapeptides.

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Borics, Attila; Murphy, Richard F; Lovas, Sándor

2007-01-01

Vibrational circular dichroism (VCD) spectroscopic features of type II beta-turns were characterized previously, but, criteria for differentiation between beta-turn types had not been established yet. Model tetrapeptides, cyclized through a disulfide bridge, were designed on the basis of previous experimental results and the observed incidence of amino acid residues in the i + 1 and i + 2 positions in beta-turns, to determine the features of VCD spectra of type I and II beta-turns. The results were correlated with electronic circular dichroism (ECD) spectra and VCD spectra calculated from conformational data obtained by molecular dynamics (MD) simulations. All cyclic tetrapeptides yielded VCD signals with a higher frequency negative and a lower frequency positive couplet with negative lobes overlapping. MD simulations confirmed the conformational homogeneity of these peptides in solution. Comparison with ECD spectroscopy, MD, and quantum chemical calculation results suggested that the low frequency component of VCD spectra originating from the tertiary amide vibrations could be used to distinguish between types of beta-turn structures. On the basis of this observation, VCD spectroscopic features of type II and VIII beta-turns and ECD spectroscopic properties of a type VIII beta-turn were suggested. The need for independent experimental as well as theoretical investigations to obtain decisive conformational information was recognized. Copyright 2006 Wiley Periodicals, Inc.
DFT calculations on spectroscopic and structural properties of a NLO chromophore

Science.gov (United States)

Altürk, Sümeyye; Avci, Davut; Tamer, Ömer; Atalay, Yusuf

2016-03-01

The molecular geometry optimization, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of 2-(1'-(4'''-Methoxyphenyl)-5'-(thien-2″-yl)pyrrol-2'-yl)-1,3-benzothiazole as potential nonlinear optical (NLO) material were calculated using density functional theory (DFT) HSEh1PBE method with 6-311G(d,p) basis set. The best of our knowledge, this study have not been reported to date. Additionally, a detailed vibrational study was performed on the basis of potential energy distribution (PED) using VEDA program. It is noteworthy that NMR chemical shifts are quite useful for understanding the relationship between the molecular structure and electronic properties of molecules. The computed IR and NMR spectra were used to determine the types of the experimental bands observed. Predicted values of structural and spectroscopic parameters of the chromophore were compared with each other so as to display the effects of the different substituents on the spectroscopic and structural properties. Obtained data showed that there is an agreement between the predicted and experimental data.
Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements.

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Weck, Philippe F; Kim, Eunja; Wang, Yifeng; Kruichak, Jessica N; Mills, Melissa M; Matteo, Edward N; Pellenq, Roland J-M

2017-08-01

Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematically compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.
Application of comparative vibrational spectroscopic and mechanistic studies in analysis of fisetin structure.

Science.gov (United States)

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.
Theoretical study of H2/+/ spectroscopic properties. II, III. [2p and 3d excited electronic states

Science.gov (United States)

Beckel, C. L.; Shafi, M.; Peek, J. M.

1973-01-01

Description of the theoretical spectroscopic properties of the 2p pi/sub u/ and 3d sigma/sub g/ excited states of the H2/+/ hydrogen molecular ion. Numerical integration of the Schrodinger equation is used to determine vibration-rotation eigenvalues. Dunham power series expansions are used to determine the equilibrium separation, potential coefficients, and spectroscopic constants. The eigenvalues are used to determine delta-G, Bv, Dv, and Hv.
Vibration-rotation spectrum of BH X1Σ+ by Fourier transform emission spectroscopy

Science.gov (United States)

Pianalto, F. S.; O'Brien, L. C.; Keller, P. C.; Bernath, P. F.

1988-06-01

The vibration-rotation emission spectrum of the BH X1Σ+ state was observed with the McMath Fourier transform spectrometer at Kitt Peak. The 1-0, 2-1, and 3-2 bands were observed in a microwave discharge of B2H6 in He. Spectroscopic constants of the individual vibrational levels and equilibrium molecular constants were determined. An RKR potential curve was calculated from the equilibrium constants. Alfred P. Sloan Fellow; Camille and Henry Dreyfus Teacher-Scholar.
Fourier transform infrared spectroscopic study of gamma irradiated SiO2 nanoparticles

Science.gov (United States)

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.
Vibrational spectroscopy: a clinical tool for cancer diagnostics.

Science.gov (United States)

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

2009-06-01

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

Science.gov (United States)

Takahashi, Masae; Ishikawa, Yoichi

2013-06-01

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

Researches Concerning to Minimize Vibrations when Processing Normal Lathe

Directory of Open Access Journals (Sweden)

Lenuța Cîndea

2015-09-01

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

Directory of Open Access Journals (Sweden)

Martin JURÁNEK

2009-06-01

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

Science.gov (United States)

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.
Neutron vibrational spectroscopic studies of novel tire-derived carbon materials.

Science.gov (United States)

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.
Surface Spectroscopic Signatures of Mechanical Deformation in HDPE.

Science.gov (United States)

Averett, Shawn C; Stanley, Steven K; Hanson, Joshua J; Smith, Stacey J; Patterson, James E

2018-01-01

High-density polyethylene (HDPE) has been extensively studied, both as a model for semi-crystalline polymers and because of its own industrial utility. During cold drawing, crystalline regions of HDPE are known to break up and align with the direction of tensile load. Structural changes due to deformation should also manifest at the surface of the polymer, but until now, a detailed molecular understanding of how the surface responds to mechanical deformation has been lacking. This work establishes a precedent for using vibrational sum-frequency generation (VSFG) spectroscopy to investigate changes in the molecular-level structure of the surface of HDPE after cold drawing. X-ray diffraction (XRD) was used to confirm that the observed surface behavior corresponds to the expected bulk response. Before tensile loading, the VSFG spectra indicate that there is significant variability in the surface structure and tilt of the methylene groups away from the surface normal. After deformation, the VSFG spectroscopic signatures are notably different. These changes suggest that hydrocarbon chains at the surface of visibly necked HDPE are aligned with the direction of loading, while the associated methylene groups are oriented with the local C 2 v symmetry axis roughly parallel to the surface normal. Small amounts of unaltered material are also found at the surface of necked HDPE, with the relative amount of unaltered material decreasing as the amount of deformation increases. Aspects of the nonresonant SFG response in the transition zone between necked and undeformed polymer provide additional insight into the deformation process and may provide the first indication of mechanical deformation. Nonlinear surface spectroscopy can thus be used as a noninvasive and nondestructive tool to probe the stress history of a HPDE sample in situations where X-ray techniques are not available or not applicable. Vibrational sum-frequency generation thus has great potential as a platform for
Growth, structure, Hirshfeld surface and spectroscopic properties of 2-amino-4-hydroxy-6-methylpyrimidinium-2,3-pyrazinedicorboxylate single crystal

Science.gov (United States)

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.
Fast Fourier transformation in vibration analysis of physically active systems

International Nuclear Information System (INIS)

Hafeez, T.; Amir, M.; Farooq, U.; Day, P.

2003-01-01

Vibration of all physical systems may be expressed as the summation of an infinite number of sine and cosine terms known as Fourier series. The basic vibration analysis tool used is the frequency 'spectrum' (a graph of vibration where the amplitude of vibration is plotted against frequency). When a particular rotating component begins to fail, its vibration tends to increase. Spectra graphs are powerful diagnostic tool for detecting components' degradation. Spectra obtained with accelerometers located at the various locations on the components and their analysis in practice from rotating machines enable early detecting of incipient failure. Consequence of unexpected failure can be catastrophic and costly. This study provides basis to relate defective component by its constituent frequencies and then to the known discrete frequency of its 'signature' or 'thumbprint' to predict and verify the sustained dynamic behavior of machine designs harmful effects of forced vibration. The spectra for gearbox of a vane with teeth damaged fault are presented here which signified the importance of FFT analysis as diagnostic tool. This may be helpful to predictive maintenance of the machinery. (author)
Condition monitoring of face milling tool using K-star algorithm and histogram features of vibration signal

Directory of Open Access Journals (Sweden)

C.K. Madhusudana

2016-09-01

Full Text Available This paper deals with the fault diagnosis of the face milling tool based on machine learning approach using histogram features and K-star algorithm technique. Vibration signals of the milling tool under healthy and different fault conditions are acquired during machining of steel alloy 42CrMo4. Histogram features are extracted from the acquired signals. The decision tree is used to select the salient features out of all the extracted features and these selected features are used as an input to the classifier. K-star algorithm is used as a classifier and the output of the model is utilised to study and classify the different conditions of the face milling tool. Based on the experimental results, K-star algorithm is provided a better classification accuracy in the range from 94% to 96% with histogram features and is acceptable for fault diagnosis.
Application for vibration monitoring of aspheric surface machining based on wireless sensor networks

Science.gov (United States)

Han, Chun Guang; Guo, Yin Biao; Jiang, Chen

2010-05-01

Any kinds of tiny vibration of machine tool parts will have a great influence on surface quality of the workpiece at ultra-precise machining process of aspheric surface. At present the major way for decreasing influence of vibration is machining compensation technology. Therefore it is important for machining compensation control to acquire and transmit these vibration signals effectively. This paper presents a vibration monitoring system of aspheric surface machining machine tool based on wireless sensor networks (WSN). Some key issues of wireless sensor networks for vibration monitoring system of aspheric surface machining are discussed. The reliability of data transmission, network communication protocol and synchronization mechanism of wireless sensor networks are studied for the vibration monitoring system. The proposed system achieves multi-sensors vibration monitoring involving the grinding wheel, the workpiece and the workbench spindle. The wireless transmission of vibration signals is achieved by the combination with vibration sensor nodes and wireless network. In this paper, these vibration sensor nodes are developed. An experimental platform is structured which employs wireless sensor networks to the vibration monitoring system in order to test acquisition and wireless transmission of vibration signal. The test results show that the proposed system can achieve vibration data transmission effectively and reliability and meet the monitoring requirements of aspheric surface machining machine tool.
Dynamic analysis and vibration testing of CFRP drive-line system used in heavy-duty machine tool

OpenAIRE

Mo Yang; Lin Gui; Yefa Hu; Guoping Ding; Chunsheng Song

2018-01-01

Low critical rotary speed and large vibration in the metal drive-line system of heavy-duty machine tool affect the machining precision seriously. Replacing metal drive-line with the CFRP drive-line can effectively solve this problem. Based on the composite laminated theory and the transfer matrix method (TMM), this paper puts forward a modified TMM to analyze dynamic characteristics of CFRP drive-line system. With this modified TMM, the CFRP drive-line of a heavy vertical miller is analyzed. ...
Accurate spectroscopic characterization of protonated oxirane: a potential prebiotic species in Titan's atmosphere

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

Energy Technology Data Exchange (ETDEWEB)

Puzzarini, Cristina [Dipartimento di Chimica " Giacomo Ciamician," Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy); Ali, Ashraf [NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Biczysko, Malgorzata; Barone, Vincenzo, E-mail: 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.
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.
An Experimental Investigation of Cutting Temperature and Tool Wear in 2 Dimensional Ultrasonic Vibrations Assisted Micro-Milling

Directory of Open Access Journals (Sweden)

Ibrahim Mohd Rasidi

2017-01-01

Full Text Available Two dimensional Ultrasonic vibration assisted milling (2D UVAM well knows process that involved in high tech system to generate ultra range of frequency applied to the milling process. More industries nowadays become aware taking this opportunity to improve their productivity without decreasing their product accuracies. This paper investigate a comparative machining between UVAM and conventional machining (CM in tool wear and cutting temperature in milling process. Micro amplitude and sine wave frequency will be generate into the workpiece jig by piezo-actuator. Thus, creating a micro gap that allow heat remove effectively with the chip produces. A more complex tool trajectory mechanics of 2D UVAM has been found during this research. The approaching the tool tip into the workpiece surfaces is affected by the amplitude displacement along the frequency applied. It is found that the tool wear was reduce and surface roughness improvement by applying the 2D UVAM compared to the CM when choosing the optimum amplitude and appropriate frequency.
Vibration diagnostics and vibration alignment – effective tool to reduce the cost of repairs and maintenance of equipment

OpenAIRE

Пархоменко, Ю. В.

2017-01-01

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

DEFF Research Database (Denmark)

Jensen, Anker; Jepsen, Jørgen Riis

2014-01-01

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

Energy Technology Data Exchange (ETDEWEB)

Bulatov, A.I.; Prokopov, L.I.; Proselkov, Yu.M.; Reznichenko, I.N.; Skvortsov, D.S.; Volkov, A.P.

1982-01-01

Results are presented of studies done by the authors of a prototype of a new tool for cleaning a drilling fluid, a vibration settling tank. It is indicated that the vibration settling tank has many advantages over the most advanced vibration screens VS-1. This makes it possible to recommend development and broad industrial testing of this apparatus.
Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations

Energy Technology Data Exchange (ETDEWEB)

Carr, J. K.; Roy, S.; Skinner, J. L. [Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, Wisconsin 53706 (United States); Zabuga, A. V.; Rizzo, T. R. [Laboratoire de Chimie Physique Moleculaire, Ecole Polytechnique Fédérale de Lausanne, EPFL SB ISIC LCPM, Station 6, CH-1015 Lausanne (Switzerland)

2014-06-14

The spectroscopy of amide I vibrations has become a powerful tool for exploring protein structure and dynamics. To help with spectral interpretation, it is often useful to perform molecular dynamics (MD) simulations. To connect spectroscopic experiments to simulations in an efficient manner, several researchers have proposed “maps,” which relate observables in classical MD simulations to quantum spectroscopic variables. It can be difficult to discern whether errors in the theoretical results (compared to experiment) arise from inaccuracies in the MD trajectories or in the maps themselves. In this work, we evaluate spectroscopic maps independently from MD simulations by comparing experimental and theoretical spectra for a single conformation of the α-helical model peptide Ac-Phe-(Ala){sub 5}-Lys-H{sup +} in the gas phase. Conformation-specific experimental spectra are obtained for the unlabeled peptide and for several singly and doubly {sup 13}C-labeled variants using infrared-ultraviolet double-resonance spectroscopy, and these spectra are found to be well-modeled by density functional theory (DFT) calculations at the B3LYP/6-31G** level. We then compare DFT results for the deuterated and {sup 13}C{sup 18}O-labeled peptide with those from spectroscopic maps developed and used previously by the Skinner group. We find that the maps are typically accurate to within a few cm{sup −1} for both frequencies and couplings, having larger errors only for the frequencies of terminal amides.
Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations

Science.gov (United States)

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

2014-01-01

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

International Nuclear Information System (INIS)

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

2014-01-01

The spectroscopy of amide I vibrations has become a powerful tool for exploring protein structure and dynamics. To help with spectral interpretation, it is often useful to perform molecular dynamics (MD) simulations. To connect spectroscopic experiments to simulations in an efficient manner, several researchers have proposed “maps,” which relate observables in classical MD simulations to quantum spectroscopic variables. It can be difficult to discern whether errors in the theoretical results (compared to experiment) arise from inaccuracies in the MD trajectories or in the maps themselves. In this work, we evaluate spectroscopic maps independently from MD simulations by comparing experimental and theoretical spectra for a single conformation of the α-helical model peptide Ac-Phe-(Ala) 5 -Lys-H + in the gas phase. Conformation-specific experimental spectra are obtained for the unlabeled peptide and for several singly and doubly 13 C-labeled variants using infrared-ultraviolet double-resonance spectroscopy, and these spectra are found to be well-modeled by density functional theory (DFT) calculations at the B3LYP/6-31G** level. We then compare DFT results for the deuterated and 13 C 18 O-labeled peptide with those from spectroscopic maps developed and used previously by the Skinner group. We find that the maps are typically accurate to within a few cm −1 for both frequencies and couplings, having larger errors only for the frequencies of terminal amides

VIBRATION DIAGNOSTICS AND VIBRATION ALIGNMENT – EFFECTIVE TOOL TO REDUCE THE COST OF REPAIRS AND MAINTENANCE OF EQUIPMENT

Directory of Open Access Journals (Sweden)

Yu. V. Parkhomenko

2017-01-01

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

Indian Academy of Sciences (India)

The vibrating string problem is the source of much mathe- matics and physics. ... ing this science [mechanics],and the art of solving the problems pertaining to it, to .... used tools for finding maxima and minima of functions of several variables.
Evaluation of hand-arm and whole-body vibrations in construction and property management.

Science.gov (United States)

Coggins, Marie A; Van Lente, Eric; McCallig, Margaret; Paddan, Gurmail; Moore, Ken

2010-11-01

To identify and measure the magnitude of hand-arm vibration (HAV) and whole-body vibration (WBV) sources (tools, vehicles etc.) in use within a previously unexamined sector: a construction and property management company. To evaluate the effect of factors such as age of tool, materials being worked on, number and location of tool handles, tool weight, and manufacturer brand on HAV magnitude and the effect of factors such as manufacturer machine brand, terrain, and work task on WBV magnitude. This study was carried out in a construction and property management company, employees (n = 469) working in the engineering services and maintenance departments who use vibrating equipment as part of their work were invited to participate. Two hundred and eighty-nine employees working as general operatives, excavator drivers, stone masons, carpenters, labourers, fitters, welders, and gardeners agreed to participate. A total of 20 types of hand tool (n = 264) and 11 types of vehicle (n = 158) in use within the company were selected for inclusion in the study. Five pieces of equipment had never previously been measured. Vibration measurements were carried out in accordance with ISO 5349-1 (Mechanical vibration-measurement and assessment of human exposure to hand transmitted vibration-Part 1: general guidance. 2001) (HAV) and ISO 2631-1 (Mechanical vibration and shock: evaluation of human exposure to WBV in the working environment. Part 1-general requirements. 1997) (WBV). Vibration measurements were made while workers were operating the equipment as part of their normal work activities. A wide range of vibration emission values were recorded for most tool types, e.g. orbital sanders (1.39-10.90 m s⁻²) and angle grinders (0.28-12.25 m s⁻²), and vehicle, e.g. forklifts (0.41-1.00 m s⁻²) and tractors (0.04-0.42 m s⁻²). Vibration magnitudes were largely consistent with those found in previous studies. The highest HAV magnitude was measured on a demolition hammer (13.3 m
EVALUATION AND MEASUREMENT OF HAND-TRANSMITTED VIBRATIONS

Directory of Open Access Journals (Sweden)

Iveta MARKOVÁ

2017-12-01

Full Text Available The goal of this work is the effect of vibrations on selected professionals through questionnaire survey and implementation of experimental vibration measurements on a hand of employee. The observation of vibration effects was chosen in a company, where products are being shaped with pneumatic instruments and there is a risk of an exposure of vibrations on the employees. In experimental part are described and evaluated questionnaire surveys conducted on selected risk factors. The reason is the realization of work with vibrating tools for a longer time, where some parts do wear-out and therefore there is a higher exposure to oscillation.
Spectroscopic characterization of the ethyl radical-water complex.

Science.gov (United States)

Lin, Chen; Finney, Brian A; Laufer, Allan H; Anglada, Josep M; Francisco, Joseph S

2016-10-14

An ab initio investigation has been employed to determine the structural and spectroscopic parameters, such as rotational constants, vibrational frequencies, vertical excitation energies, and the stability of the ethyl-water complex. The ethyl-water complex has a binding energy of 1.15 kcal⋅mol -1 . The interaction takes place between the hydrogen of water and the unpaired electron of the radical. This interaction is found to produce a red shift in the OH stretching bands of water of ca. 84 cm -1 , and a shift of all UV absorption bands to higher energies.
Understanding of bridge cable vibrations and the associate flow-field through the full-scale monitoring of vibrations and Wind

DEFF Research Database (Denmark)

Acampora, Antonio

This dissertation investigates the conditions that promote rain-wind-induced vibrations of inclined cable on cable-stayed bridges. Rain-wind-induced vibrations are known as the most common type of cable vibrations and capable of severe vibrations. The recent increase in the number of cable stayed...... bridges continuously becoming longer and lighter have resulted in a high number of observations of cable vibrations. A theoretical background for the tool used in this work is presented in terms of cables vibrations mechanisms, aerodynamic damping and system identification techniques. A detailed...... literature review of reported observations of rain-wind-induced cable vibrations of fullscale bridges is shown. The database of observed events on bridges collects information about the conditions that likely develop the phenomenon, together with the means used to suppress or reduce the occurrence of cable...
Two-dimensional vibrational spectroscopy of the amide I band of crystalline acetanilide: Fermi resonance, conformational substates, or vibrational self-trapping?

Science.gov (United States)

Edler, J.; Hamm, P.

2003-08-01

Two-dimensional infrared (2D-IR) spectroscopy is applied to investigate acetanilide, a molecular crystal consisting of quasi-one-dimensional hydrogen bonded peptide units. The amide-I band exhibits a double peak structure, which has been attributed to different mechanisms including vibrational self-trapping, a Fermi resonance, or the existence of two conformational substates. The 2D-IR spectrum of crystalline acetanilide is compared with that of two different molecular systems: (i) benzoylchloride, which exhibits a strong symmetric Fermi resonance and (ii) N-methylacetamide dissolved in methanol which occurs in two spectroscopically distinguishable conformations. Both 2D-IR spectra differ significantly from that of crystalline acetanilide, proving that these two alternative mechanisms cannot account for the anomalous spectroscopy of crystalline acetanilide. On the other hand, vibrational self-trapping of the amide-I band can naturally explain the 2D-IR response.
Spectroscopic and vibrational analysis of the methoxypsoralen system: A comparative experimental and theoretical study

Science.gov (United States)

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.
Vibrational spectroscopic investigation of p-, m- and o-nitrobenzonitrile by using Hartree-Fock and density functional theory

Science.gov (United States)

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

Science.gov (United States)

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-06-04

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

Science.gov (United States)

Aggogeri, Francesco; Borboni, Alberto; Merlo, Angelo; Pellegrini, Nicola; Ricatto, Raffaele

2016-09-25

This paper proposes an innovative mechatronic piezo-actuated module to control vibrations in modern machine tools. Vibrations represent one of the main issues that seriously compromise the quality of the workpiece. The active vibration control (AVC) device is composed of a host part integrated with sensors and actuators synchronized by a regulator; it is able to make a self-assessment and adjust to alterations in the environment. In particular, an innovative smart actuator has been designed and developed to satisfy machining requirements during active vibration control. This study presents the mechatronic model based on the kinematic and dynamic analysis of the AVC device. To ensure a real time performance, a H2-LQG controller has been developed and validated by simulations involving a machine tool, PZT actuator and controller models. The Hardware in the Loop (HIL) architecture is adopted to control and attenuate the vibrations. A set of experimental tests has been performed to validate the AVC module on a commercial machine tool. The feasibility of the real time vibration damping is demonstrated and the simulation accuracy is evaluated.
Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers

Directory of Open Access Journals (Sweden)

Ezequiel A. Belo

2018-01-01

Full Text Available Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of d-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of d-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of d-alanine compared with l-alanine.
Built-up edge investigation in vibration drilling of Al2024-T6.

Science.gov (United States)

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

2014-07-01

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

Directory of Open Access Journals (Sweden)

C. Franzen

2017-08-01

Full Text Available Astronomical spectroscopic observations from ground-based telescopes contain background emission lines from the terrestrial atmosphere's airglow. In the near infrared, this background is composed mainly of emission from Meinel bands of hydroxyl (OH, which is produced in highly excited vibrational states by reduction of ozone near 90 km. This emission contains a wealth of information on the chemical and dynamical state of the Earth's atmosphere. However, observation strategies and data reduction processes are usually optimized to minimize the influence of these features on the astronomical spectrum. Here we discuss a measurement technique to optimize the extraction of the OH airglow signal itself from routine J-, H-, and K-band long-slit astronomical spectroscopic observations. As an example, we use data recorded from a point-source observation by the Nordic Optical Telescope's intermediate-resolution spectrograph, which has a spatial resolution of approximately 100 m at the airglow layer. Emission spectra from the OH vibrational manifold from v′  =  9 down to v′  =  3, with signal-to-noise ratios up to 280, have been extracted from 10.8 s integrations. Rotational temperatures representative of the background atmospheric temperature near 90 km, the mesosphere and lower thermosphere region, can be fitted to the OH rotational lines with an accuracy of around 0.7 K. Using this measurement and analysis technique, we derive a rotational temperature distribution with v′ that agrees with atmospheric model conditions and the preponderance of previous work. We discuss the derived rotational temperatures from the different vibrational bands and highlight the potential for both the archived and future observations, which are at unprecedented spatial and temporal resolutions, to contribute toward the resolution of long-standing problems in atmospheric physics.
preparation, spectroscopic studies and x-ray structure of ...

African Journals Online (AJOL)

Administrator

interest in this chemistry is stimulated by their low toxicity, their potential uses as diagnostic tools in biology and their .... C=O) and imine (C=N) bonds and a band at 1018 cm-1 is characteristic of N-N vibrations. In the .... due to the O-H stretching vibration of the phenolic groups and the non-coordinated water molecules [14].
SEM, EDS and vibrational spectroscopic study of dawsonite NaAl(CO3)(OH)2

Science.gov (United States)

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.
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)
Raman spectroscopic studies of hydrogen clathrate hydrates.

Science.gov (United States)

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.
Validity and inter-observer reliability of subjective hand-arm vibration assessments

NARCIS (Netherlands)

Coenen, P.; Formanoy, M.; Douwes, M.; Bosch, T.; Kraker, H. de

2014-01-01

Exposure to mechanical vibrations at work (e.g., due to handling powered tools) is a potential occupational risk as it may cause upper extremity complaints. However, reliable and valid assessment methods for vibration exposure at work are lacking. Measuring hand-arm vibration objectively is often

Vibrational spectroscopic and non-linear optical activity studies on nicotinanilide : A DFT approach

Science.gov (United States)

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.
Tool vibration detection with eddy current sensors in machining process and computation of stability lobes using fuzzy classifiers

Science.gov (United States)

Devillez, Arnaud; Dudzinski, Daniel

2007-01-01

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

Science.gov (United States)

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.
Ab initio structural and spectroscopic study of HPS{sup x} and HSP{sup x} (x = 0,+1,−1) in the gas phase

Energy Technology Data Exchange (ETDEWEB)

Yaghlane, Saida Ben [Laboratoire de Spectroscopie Atomique, Moléculaire et Applications – LSAMA, Université de Tunis, Tunis (Tunisia); Cotton, C. Eric; Francisco, Joseph S., E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr [Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 49707 (United States); Linguerri, Roberto; Hochlaf, Majdi, E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr [Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 bd Descartes, 77454 Marne-la-Vallée (France)

2013-11-07

Accurate ab initio computations of structural and spectroscopic parameters for the HPS/HSP molecules and corresponding cations and anions have been performed. For the electronic structure computations, standard and explicitly correlated coupled cluster techniques in conjunction with large basis sets have been adopted. In particular, we present equilibrium geometries, rotational constants, harmonic vibrational frequencies, adiabatic ionization energies, electron affinities, and, for the neutral species, singlet-triplet relative energies. Besides, the full-dimensional potential energy surfaces (PESs) for HPS{sup x} and HSP{sup x} (x = −1,0,1) systems have been generated at the standard coupled cluster level with a basis set of augmented quintuple-zeta quality. By applying perturbation theory to the calculated PESs, an extended set of spectroscopic constants, including τ, first-order centrifugal distortion and anharmonic vibrational constants has been obtained. In addition, the potentials have been used in a variational approach to deduce the whole pattern of vibrational levels up to 4000 cm{sup −1} above the minima of the corresponding PESs.
Effects of vibration frequency on vibration-assisted nano-scratch process of mono-crystalline copper via molecular dynamics simulation

Directory of Open Access Journals (Sweden)

Bo Zhu

2016-03-01

Full Text Available It has always been a critical issue to understand the material removal behavior of Vibration-Assisted Machining (VAM, especially on atomic level. To find out the effects of vibration frequency on material removal response, a three-dimensional molecular dynamics (MD model has been established in this research to investigate the effects of scratched groove, crystal defects on the surface quality, comparing with the Von Mises shear strain and tangential force in simulations during nano-scratching process. Comparisons are made among the results of simulations from different vibration frequency with the same scratching feed, depth, amplitude and crystal orientation. Copper potential in this simulation is Embedded-Atom Method (EAM potential. Interaction between copper and carbon atoms is Morse potential. Simulational results show that higher frequency can make groove smoother. Simulation with high frequency creates more dislocations to improve the machinability of copper specimen. The changing frequency does not have evident effects on Von Mises shear strain. Higher frequency can decrease the tangential force to reduce the consumption of cutting energy and tool wear. In conclusion, higher vibration frequency in VAM on mono-crystalline copper has positive effects on surface finish, machinablility and tool wear reduction.
Effects of vibration frequency on vibration-assisted nano-scratch process of mono-crystalline copper via molecular dynamics simulation

Energy Technology Data Exchange (ETDEWEB)

Zhu, Bo; Zhao, Hongwei, E-mail: hwzhao@jlu.edu.cn, E-mail: khl69@163.com; Zhao, Dan; Zhang, Peng; Yang, Yihan; Han, Lei [School of Mechanical Science and Engineering, Jilin University, 5988 Renmin Street, Changchun, Jilin 130025 (China); Kui, Hailin, E-mail: hwzhao@jlu.edu.cn, E-mail: khl69@163.com [School of Transportation, Jilin University, 5988 Renmin Street, Changchun, Jilin 130025 (China)

2016-03-15

It has always been a critical issue to understand the material removal behavior of Vibration-Assisted Machining (VAM), especially on atomic level. To find out the effects of vibration frequency on material removal response, a three-dimensional molecular dynamics (MD) model has been established in this research to investigate the effects of scratched groove, crystal defects on the surface quality, comparing with the Von Mises shear strain and tangential force in simulations during nano-scratching process. Comparisons are made among the results of simulations from different vibration frequency with the same scratching feed, depth, amplitude and crystal orientation. Copper potential in this simulation is Embedded-Atom Method (EAM) potential. Interaction between copper and carbon atoms is Morse potential. Simulational results show that higher frequency can make groove smoother. Simulation with high frequency creates more dislocations to improve the machinability of copper specimen. The changing frequency does not have evident effects on Von Mises shear strain. Higher frequency can decrease the tangential force to reduce the consumption of cutting energy and tool wear. In conclusion, higher vibration frequency in VAM on mono-crystalline copper has positive effects on surface finish, machinablility and tool wear reduction.
Fingers' vibration transmission and grip strength preservation performance of vibration reducing gloves.

Science.gov (United States)

Hamouda, K; Rakheja, S; Dewangan, K N; Marcotte, P

2018-01-01

The vibration isolation performances of vibration reducing (VR) gloves are invariably assessed in terms of power tools' handle vibration transmission to the palm of the hand using the method described in ISO 10819 (2013), while the nature of vibration transmitted to the fingers is ignored. Moreover, the VR gloves with relatively low stiffness viscoelastic materials affect the grip strength in an adverse manner. This study is aimed at performance assessments of 12 different VR gloves on the basis of handle vibration transmission to the palm and the fingers of the gloved hand, together with reduction in the grip strength. The gloves included 3 different air bladder, 3 gel, 3 hybrid, and 2 gel-foam gloves in addition to a leather glove. Two Velcro finger adapters, each instrumented with a three-axis accelerometer, were used to measure vibration responses of the index and middle fingers near the mid-phalanges. Vibration transmitted to the palm was measured using the standardized palm adapter. The vibration transmissibility responses of the VR gloves were measured in the laboratory using the instrumented cylindrical handle, also described in the standard, mounted on a vibration exciter. A total of 12 healthy male subjects participated in the study. The instrumented handle was also used to measure grip strength of the subjects with and without the VR gloves. The results of the study showed that the VR gloves, with only a few exceptions, attenuate handle vibration transmitted to the fingers only in the 10-200 Hz and amplify middle finger vibration at frequencies exceeding 200 Hz. Many of the gloves, however, provided considerable reduction in vibration transmitted to the palm, especially at higher frequencies. These suggest that the characteristics of vibration transmitted to fingers differ considerably from those at the palm. Four of the test gloves satisfied the screening criteria of the ISO 10819 (2013) based on the palm vibration alone, even though these caused
Probing superconductors. Spectroscopic-imaging scanning tunneling microscopy

International Nuclear Information System (INIS)

Hanaguri, Tetsuo

2011-01-01

Discovery of high-temperature superconductivity in a cuprate triggered developments of various spectroscopic tools which have been utilized to elucidate electronic states of this mysterious compound. Particularly, angle-resolved photoemission spectroscopy and scanning-tunneling microscopy/spectroscopy are improved considerably. It is now possible to map the superconducting gap in both momentum and real spaces using these two techniques. Here we review spectroscopic-imaging scanning tunneling microscopy which is able to explore momentum-space phase structure of the superconducting gap, as well as real-space structure. Applications of this technique to a cuprate and an iron-based superconductor are discussed. (author)
Development of an innovative device for ultrasonic elliptical vibration cutting.

Science.gov (United States)

Zhou, Ming; Hu, Linhua

2015-07-01

An innovative ultrasonic elliptical vibration cutting (UEVC) device with 1st resonant mode of longitudinal vibration and 3rd resonant mode of bending vibration was proposed in this paper, which can deliver higher output power compared to previous UEVC devices. Using finite element method (FEM), resonance frequencies of the longitudinal and bending vibrations were tuned to be as close as possible in order to excite these two vibrations using two-phase driving voltages at a single frequency, while wave nodes of the longitudinal and bending vibrations were also adjusted to be as coincident as possible for mounting the device at a single fixed point. Based on the simulation analysis results a prototype device was fabricated, then its vibration characteristics were evaluated by an impedance analyzer and a laser displacement sensor. With two-phase sinusoidal driving voltages both of 480 V(p-p) at an ultrasonic frequency of 20.1 kHz, the developed prototype device achieved an elliptical vibration with a longitudinal amplitude of 8.9 μm and a bending amplitude of 11.3 μm. The performance of the developed UEVC device is assessed by the cutting tests of hardened steel using single crystal diamond tools. Experimental results indicate that compared to ordinary cutting process, the tool wear is reduced significantly by using the proposed device. Copyright © 2015 Elsevier B.V. All rights reserved.
Thermal analysis and vibrational spectroscopic characterization of the boro silicate mineral datolite - CaBSiO4(OH)

Science.gov (United States)

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.
Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations

Science.gov (United States)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-04-01

A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of Carbamazepine.
A Simple Surface-Enhanced Raman Spectroscopic Method for on-Site Screening of Tetracycline Residue in Whole Milk

Directory of Open Access Journals (Sweden)

Sagar Dhakal

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

Science.gov (United States)

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.
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....
Evaluation of protective gloves and working techniques for reducing hand-arm vibration exposure in the workplace.

Science.gov (United States)

Milosevic, Matija; McConville, Kristiina M Valter

2012-01-01

Operation of handheld power tools results in exposure to hand-arm vibrations, which over time lead to numerous health complications. The objective of this study was to evaluate protective equipment and working techniques for the reduction of vibration exposure. Vibration transmissions were recorded during different work techniques: with one- and two-handed grip, while wearing protective gloves (standard, air and anti-vibration gloves) and while holding a foam-covered tool handle. The effect was examined by analyzing the reduction of transmitted vibrations at the wrist. The vibration transmission was recorded with a portable device using a triaxial accelerometer. The results suggest large and significant reductions of vibration with appropriate safety equipment. Reductions of 85.6% were achieved when anti-vibration gloves were used. Our results indicated that transmitted vibrations were affected by several factors and could be measured and significantly reduced.
Crystal structure and vibrational spectra of melaminium arsenate

Science.gov (United States)

Anbalagan, G.; Marchewka, M. K.; Pawlus, K.; Kanagathara, N.

2015-01-01

The crystals of the new melaminium arsenate (MAS) [C3H7N6+ṡH2AsO4-] were obtained by the slow evaporation of an aqueous solution at room temperature. Single crystal X-ray diffraction analysis reveals that the crystal belongs to triclinic system with centro symmetric space group P-1. The crystals are built up from single protonated melaminium residues and single dissociated arsenate H2AsO4- anions. The protonated melaminium ring is almost planar. A combination of ionic and donor-acceptor hydrogen-bond interactions linking together the melaminium and arsenate residues forms a three-dimensional network. Vibrational spectroscopic analysis is reported on the basis of FT-IR and FT-Raman spectra recorded at room temperature. Hydrogen bonded network present in the crystal gives notable vibrational effect. DSC has also been performed for the crystal shows no phase transition in the studied temperature range (113-293 K).
DFT, FT-IR, FT-Raman and vibrational studies of 3-methoxyphenyl boronic acid

Science.gov (United States)

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.
Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

Science.gov (United States)

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.
Molecular structure, chemical reactivity, nonlinear optical activity and vibrational spectroscopic studies on 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one: A combined density functional theory and experimental approach

Science.gov (United States)

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.
Vibration-free stirling cryocooler for high definition microscopy

Science.gov (United States)

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

2009-12-01

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

Capturing inhomogeneous broadening of the -CN stretch vibration in a Langmuir monolayer with high-resolution spectra and ultrafast vibrational dynamics in sum-frequency generation vibrational spectroscopy (SFG-VS)

Science.gov (United States)

Velarde, Luis; Wang, Hong-fei

2013-08-01

While in principle the frequency-domain and time-domain spectroscopic measurements should generate identical information for a given molecular system, the inhomogeneous character of surface vibrations in sum-frequency generation vibrational spectroscopy (SFG-VS) studies has only been studied with time-domain SFG-VS by mapping the decay of the vibrational polarization using ultrafast lasers, this due to the lack of SFG vibrational spectra with high enough spectral resolution and accurate enough lineshape. Here, with the recently developed high-resolution broadband SFG-VS (HR-BB-SFG-VS) technique, we show that the inhomogeneous lineshape can be obtained in the frequency-domain for the anchoring CN stretch of the 4-n-octyl-4'-cyanobiphenyl (8CB) Langmuir monolayer at the air-water interface, and that an excellent agreement with the time-domain SFG free-induction-decay can be established. We found that the 8CB CN stretch spectrum consists of a single peak centered at 2234.00 ± 0.01 cm-1 with a total linewidth of 10.9 ± 0.3 cm-1 at half maximum. The Lorentzian contribution accounts only for 4.7 ± 0.4 cm-1 to this width and the Gaussian (inhomogeneous) broadening for as much as 8.1 ± 0.2 cm-1. Polarization analysis of the -CN spectra showed that the -CN group is tilted 57° ± 2° from the surface normal. The large heterogeneity in the -CN spectrum is tentatively attributed to the -CN group interactions with the interfacial water molecules penetrated/accommodated into the 8CB monolayer, a unique phenomenon for the nCB Langmuir monolayers reported previously.
Spectroscopic Parameter and Molecular Constant Investigations on Low-Lying States of BeF Radical

Directory of Open Access Journals (Sweden)

Jin Feng Sun

2012-02-01

Full Text Available The potential energy curves (PECs of X2Σ+, A2Πr and B2Σ+ states of BeF radical have been investigated using the complete active space self-consistent-field (CASSCF method, followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI approach at the correlation-consistent basis sets, cc-pV5Z for Be and aug-cc-pV6Z for F. Based on the PECs of X2Σ+, A2Πr and B2Σ+ states, the spectroscopic parameters (De, Re, ωe, ωeχe, αe and Be have also been determined in the present work. With the PECs determined at the present level of theory, vibrational states have been predicted for each state when the rotational quantum number J equals zero (J = 0. The vibrational levels, inertial rotation and centrifugal distortion constants are determined for the three states, and the classical turning points are also calculated for the X2Σ+ state. Compared with the available experiments and other theories, it can be seen that the present spectroscopic parameter and molecular constant results are more fully in agreement with the experimental findings.
Conformational and vibrational analysis of 5-hydroxy 2-nitrobenzaldehyde by AB initio hartree-fock, density functional theory calculations

International Nuclear Information System (INIS)

Cinakli, S.; Sert, Y.; Boeyuekata, M.; Ucun, F.

2010-01-01

The vibrational spectra of benzaldehyde and its derivatives have been studied earlier. The substitution of a functional group changes the spectra markedly. Recent spectroscopic studies of the benzaldehyde and their derivatives have been motivated because the vibrational spectra are very useful for understanding of specific biological process and in the analysis of relatively complex systems. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments, the total energy calculations, relative energies, the mean vibrational deviations of the two planar O-cis and O-trans roomers of 5-Hydroxy 2-nitrobenzaldehydes have been calculated using ab initio Hartree Fock (HF) and Density Functional Theory (B3LYP) with 6-311++G(d,p) basis set. All computations have been performed on personal computer using the Gaussian 03 program package. The calculations were adapted to Cs symmetries of all the molecules. The O-trans rotomers with lower energy of all the molecules have been found as preferential rotomers in the ground state.
Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

International Nuclear Information System (INIS)

Han, Huixian; Li, Anyang; Guo, Hua

2014-01-01

A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S 0 ) electronic state has been constructed by fitting ∼37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm −1 . The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm −1 above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction
Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

Science.gov (United States)

Han, Huixian; Li, Anyang; Guo, Hua

2014-12-01

A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S0) electronic state has been constructed by fitting ˜37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm-1. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm-1 above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.
Simulation of Vibrations in Real Time Plane Milling with Spindle Speed Correction

Directory of Open Access Journals (Sweden)

I. I. Ivanov

2017-01-01

Full Text Available In milling the hard-to-machine materials vibrations (chatter often arise from the high cutting forces if a technological system is insufficiently rigid.The main way to suppress these vibrations is to increase a stiffness of the mounting system of the tool and the work-piece to be machined. However, sometimes this method doesn’t lead to desirable result because of high values of intrinsic pliability of the tool and the work-piece. Currently, there are more complicated methods to ensure milling process quality. Among them there are three main groups:mathematical simulation of milling process dynamics and computation of processing parameters which provide high quality of machined surface, low level of vibrations and static deflections of a tool and a work-piece;introduction of the active vibration suppression devices into machine tool design; such devices include a vibration sensor, a feedback circuit, and an actuator which induces kinematic or force action on the oscillatory system;control of processing parameters, mainly of rotation frequency for minimizing the amplitudes of vibrations.The paper studies one of the 3rd group methods. There is a suggestion to process a signal of vibrational accelerations in real time and detect a chatter onset. If the chatter has been detected its frequency is to be identified, and the new value of rotation speed is set:where Ω – rotation frequency, rot/s; p – the tool eigenfrequency value identified during processing, Hz; z – mill tooth number; i – positive integer number; ε<1 – small positive parameter. In the current research it is assumed that ε = 0,2.The formula has been chosen because at the rotation frequency axis where tooth pass frequency is slightly less than the eigenfrequency divided by the integer value there are stable zones of dynamics in the milling process.The study shows a developed model of the plane milling dynamics. It includes a dynamic model of the tool, a model of cutting
Chatter and machine tools

CERN Document Server

Stone, Brian

2014-01-01

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

Science.gov (United States)

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

2016-04-07

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

Energy Technology Data Exchange (ETDEWEB)

Amorim, Dalmo; Hanley, Chris Hanley; Fonseca, Isaac; Santos, Juliana [National Oilwell Varco, Houston TX (United States); Leite, Daltro J.; Borella, Augusto; Gozzi, Danilo [Petroleo Brasileiro S.A. (PETROBRAS), Rio de Janeiro, RJ (Brazil)

2012-07-01

The understanding and mitigation of downhole vibration has been a heavily researched subject in the oil industry as it results in more expensive drilling operations, as vibrations significantly diminish the amount of effective drilling energy available to the bit and generate forces that can push the bit or the Bottom Hole Assembly (BHA) off its concentric axis of rotation, producing high magnitude impacts with the borehole wall. In order to drill ahead, a sufficient amount of energy must be supplied by the rig to overcome the resistance of the drilling system, including the reactive torque of the system, drag forces, fluid pressure losses and energy dissipated by downhole vibrations, then providing the bit with the energy required to fail the rock. If the drill string enters resonant modes of vibration, not only does it decreases the amount of available energy to drill, but increases the potential for catastrophic downhole equipment and drilling bit failures. In this sense, the mitigation of downhole vibrations will result in faster, smoother, and cheaper drilling operations. A software tool using Finite Element Analysis (FEA) has been developed to provide better understanding of downhole vibration phenomena in drilling environments. The software tool calculates the response of the drilling system at various input conditions, based on the design of the wellbore along with the geometry of the Bottom Hole Assembly (BHA) and the drill string. It identifies where undesired levels of resonant vibration will be driven by certain combinations of specific drilling parameters, and also which combinations of drilling parameters will result in lower levels of vibration, so the least shocks, the highest penetration rate and the lowest cost per foot can be achieved. With the growing performance of personal computers, complex software systems modeling the drilling vibrations using FEA has been accessible to a wider audience of field users, further complimenting with real time
Understanding how the placement of an asymmetric vibration damping tool within drilling while underreaming can influence performance and reliability

Energy Technology Data Exchange (ETDEWEB)

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

2012-07-01

This paper describes the work, on test rigs and full-scale drilling rigs, carried out with respect to placement of an Asymmetric Vibration Damping Tool (AVDT) within drilling while under reaming operations. An AVDT, by virtue of the forward synchronous motion imposed on the drill string, offers benefits in minimizing down hole vibration-related tool failures and therefore maximizing rate of penetration (ROP). Of interest in using the AVDT is the tendency to minimize stick slip by means of the parasitic torque it generates. This is of particular importance during under reaming operations. While under reaming, stick slip can result in low (ROP) and potentially an increased incidence of down hole tool failures. The use of an AVDT in these operations has been shown to significantly reduce stick slip. However, due to the forward synchronous motion caused by the AVDT, there is the potential to cause eccentric wear to the Bottom Hole Assembly (BHA) components in the vicinity of the AVDT. If allowed to progress, this eccentric wear can cause a reduction in down hole tool life and drilling performance. Eliminating eccentric wear would be beneficial in reducing repair costs, extending component life and further improving drilling performance. To minimize eccentric wear and maximize drilling performance, the placement of the AVDT within the BHA is critical. This paper describes how the placement of intermediate stabilizers between the AVDT and the under reamer can minimize eccentric wear to the under reamer and the adjacent drill string due to the forward synchronous whirl induced by the AVDT. This approach allows the full benefits of the AVDT to be recognized while reducing the potentially damaging effects of eccentric wear to other BHA components. The work has drawn upon small-scale rig testing, full-scale testing at the Ullrigg test facility in Norway and from real-world drilling and under reaming operations in the USA. (author)
Spectroscopic measurement of H(1S) and H2(v double-prime,J double-prime) in an H- ion source plasma

International Nuclear Information System (INIS)

Stutzin, G.C.

1990-08-01

Low pressure H 2 discharges have been used for some time as sources of H - ions. These discharges contain many different species of particles which interact with each other and with the walls of the discharge chamber. Models exist that predict the populations of the various species for given macroscopic discharge parameters. However, many of the cross sections and wall catalyzation coefficients are unknown or somewhat uncertain. Therefore, it is of interest to measure the populations of as many of these species as possible, in order to determine the validity of the models. These models predict that H - is created predominantly by the two-step process of vibrational excitation of hydrogen molecules followed by dissociative attachment of slow electrons to these vibrationally-excited hydrogen molecules. Many different collisional processes must be included in the models to explain the dependence of the various populations upon macroscopic parameters. This work presents results of spectroscopic measurements of the density and translational temperature of hydrogen atoms and of specific rotationally- and vibrationally-excited states of electronic ground-state H 2 , in a discharge optimized for H - production, as well as conventional measurements of the various charged species within the plasma. The spectroscopic measurements are performed directly by narrowband, single-photon absorption in the vacuum ultraviolet
An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

Science.gov (United States)

Hiremath, Sudhir M.; Hiremath, C. S.; Khemalapure, S. S.; Patil, N. R.

2018-05-01

This paper reports the experimental and theoretical study on the structure and vibrations of 2-Methylphenyl boronic acid (2MPBA). The different spectroscopic techniques such as FT-IR (4000-400 cm-1) and FT-Raman (4000-50 cm-1) of the title molecule in the solid phase were recorded. The geometry of the molecule was fully optimized using density functional theory (DFT) (B3LYP) with 6-311++G(d, p) basis set calculations. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. Vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. The calculated wavenumbers showed the best agreement with the experimental results. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.
Study on the separation effect of high-speed ultrasonic vibration cutting.

Science.gov (United States)

Zhang, Xiangyu; Sui, He; Zhang, Deyuan; Jiang, Xinggang

2018-07-01

High-speed ultrasonic vibration cutting (HUVC) has been proven to be significantly effective when turning Ti-6Al-4V alloy in recent researches. Despite of breaking through the cutting speed restriction of the ultrasonic vibration cutting (UVC) method, HUVC can also achieve the reduction of cutting force and the improvements in surface quality and cutting efficiency in the high-speed machining field. These benefits all result from the separation effect that occurs during the HUVC process. Despite the fact that the influences of vibration and cutting parameters have been discussed in previous researches, the separation analysis of HUVC should be conducted in detail in real cutting situations, and the tool geometry parameters should also be considered. In this paper, three situations are investigated in details: (1) cutting without negative transient clearance angle and without tool wear, (2) cutting with negative transient clearance angle and without tool wear, and (3) cutting with tool wear. And then, complete separation state, partial separation state and continuous cutting state are deduced according to real cutting processes. All the analysis about the above situations demonstrate that the tool-workpiece separation will take place only if appropriate cutting parameters, vibration parameters, and tool geometry parameters are set up. The best separation effect was obtained with a low feedrate and a phase shift approaching 180 degrees. Moreover, flank face interference resulted from the negative transient clearance angle and tool wear contributes to an improved separation effect that makes the workpiece and tool separate even at zero phase shift. Finally, axial and radial transient cutting force are firstly obtained to verify the separation effect of HUVC, and the cutting chips are collected to weigh the influence of flank face interference. Copyright © 2018 Elsevier B.V. All rights reserved.
Spectroscopic studies on novel donor-acceptor and low band-gap polymeric semiconductors

International Nuclear Information System (INIS)

Cravino, A.

2002-11-01

Novel low band-gap conjugated polymeric semiconductors as well as conjugated electron donor chains carrying electron acceptor substituents were electrochemically prepared and investigated by means of different spectroscopic techniques. Using in situ FTIR and ESR spectroelectrochemistry, the spectroscopic features of injected positive charges are found to be different as opposed to the negative charge carriers on the same conjugated polymer. These results, for which the theoretical models so far developed do not account, demonstrate the different structure and delocalization of charge carriers with opposite signs. In addition, vibrational spectroscopy results proof the enhanced 'quinoid' character of low band-gap conjugated chains. Excited state spectroscopy was applied to study photoexcitations in conjugated polymers carrying tetracyanoanthraquinone type or fullerene moieties. This novel class of materials, hereafter called double-cable polymers, was found promising as alternative to the conjugated polymer:fullerene mixtures currently used for the preparation of 'bulk-heterojunction' polymeric solar cells. (author)
Vibrational Spectroscopy of Ionic Liquids.

Science.gov (United States)

Paschoal, Vitor H; Faria, Luiz F O; Ribeiro, Mauro C C

2017-05-24

Vibrational spectroscopy has continued use as a powerful tool to characterize ionic liquids since the literature on room temperature molten salts experienced the rapid increase in number of publications in the 1990's. In the past years, infrared (IR) and Raman spectroscopies have provided insights on ionic interactions and the resulting liquid structure in ionic liquids. A large body of information is now available concerning vibrational spectra of ionic liquids made of many different combinations of anions and cations, but reviews on this literature are scarce. This review is an attempt at filling this gap. Some basic care needed while recording IR or Raman spectra of ionic liquids is explained. We have reviewed the conceptual basis of theoretical frameworks which have been used to interpret vibrational spectra of ionic liquids, helping the reader to distinguish the scope of application of different methods of calculation. Vibrational frequencies observed in IR and Raman spectra of ionic liquids based on different anions and cations are discussed and eventual disagreements between different sources are critically reviewed. The aim is that the reader can use this information while assigning vibrational spectra of an ionic liquid containing another particular combination of anions and cations. Different applications of IR and Raman spectroscopies are given for both pure ionic liquids and solutions. Further issues addressed in this review are the intermolecular vibrations that are more directly probed by the low-frequency range of IR and Raman spectra and the applications of vibrational spectroscopy in studying phase transitions of ionic liquids.
Rotational and High-resolution Infrared Spectrum of HC3N: Global Ro-vibrational Analysis and Improved Line Catalog for Astrophysical Observations

Science.gov (United States)

Bizzocchi, Luca; Tamassia, Filippo; Laas, Jacob; Giuliano, Barbara M.; Degli Esposti, Claudio; Dore, Luca; Melosso, Mattia; Canè, Elisabetta; Pietropolli Charmet, Andrea; Müller, Holger S. P.; Spahn, Holger; Belloche, Arnaud; Caselli, Paola; Menten, Karl M.; Garrod, Robin T.

2017-11-01

HC3N is a ubiquitous molecule in interstellar environments, from external galaxies to Galactic interstellar clouds, star-forming regions, and planetary atmospheres. Observations of its rotational and vibrational transitions provide important information on the physical and chemical structures of the above environments. We present the most complete global analysis of the spectroscopic data of HC3N. We recorded the high-resolution infrared spectrum from 450 to 1350 cm-1, a region dominated by the intense {ν }5 and {ν }6 fundamental bands, located at 660 and 500 cm-1, respectively, and their associated hot bands. Pure rotational transitions in the ground and vibrationally excited states were recorded in the millimeter and submillimeter regions in order to extend the frequency range so far considered in previous investigations. All of the transitions from the literature and from this work involving energy levels lower than 1000 cm-1 were fitted together to an effective Hamiltonian. Because of the presence of various anharmonic resonances, the Hamiltonian includes a number of interaction constants, in addition to the conventional rotational and vibrational l-type resonance terms. The data set contains about 3400 ro-vibrational lines of 13 bands and some 1500 pure rotational lines belonging to 12 vibrational states. More than 120 spectroscopic constants were determined directly from the fit, without any assumption deduced from theoretical calculations or comparisons with similar molecules. An extensive list of highly accurate rest frequencies was produced to assist astronomical searches and data interpretation. These improved data enabled a refined analysis of the ALMA observations toward Sgr B2(N2).
Spectroscopic Tools Applied to Element Z = 115 Decay Chains

Directory of Open Access Journals (Sweden)

Forsberg U.

2014-03-01

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

Science.gov (United States)

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

2017-09-01

We report a detailed analysis of the high-resolution far-infrared spectrum of anti-vinyl alcohol, which has been previously identified toward Sagittarius B2(N). The ν 15 OH torsional fundamental investigated here is more than 200 cm-1 removed from the next nearest vibration, making it practically unperturbed and ideal to help refine the ground state rotational constants that were previously determined from 25 microwave lines. We assigned 1335 lines within the ν 15 fundamental centered at 261.5512 cm-1, with J and K a ranges of 1-59 and 0-16, respectively. The microwave and far-infrared line positions were fit with Watson-type A- and S-reduced Hamiltonians, with the inclusion of quartic and select sextic distortion terms. This resulted in a significant refinement of the ground state constants, in addition to the determination of the {ν }15=1 state constants for the first time. The spectroscopic parameters are in good agreement with the results from anharmonic coupled-cluster calculations, and should be useful in searches for rotationally and/or vibrationally warm anti-vinyl alcohol in interstellar molecular clouds.
Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile

Energy Technology Data Exchange (ETDEWEB)

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

2017-04-01

We report a detailed spectroscopic investigation of the interstellar aminoacetonitrile, a possible precursor molecule of glycine. Using a combination of Stark and frequency-modulation microwave and millimeter wave spectroscopies, we observed and analyzed the room-temperature rotational spectra of 29 excited states with energies up to 1000 cm{sup −1}. We also observed the {sup 13}C isotopologues in the ground vibrational state in natural abundance (1.1%). The extensive data set of more than 2000 new rotational transitions will support further identifications of aminoacetonitrile in the interstellar medium.
Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid

Science.gov (United States)

Alver, Özgur; Kaya, Mehmet Fatih

2014-11-01

Stable conformers and geometrical molecular structures of 1H-indene-2-boronic acid (I-2B(OH)2) were studied experimentally and theoretically using FT-IR and FT-Raman spectroscopic methods. FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1, and 3700-400 cm-1, respectively. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d,p) basis set. Vibrational wavenumbers of I-2B(OH)2 were calculated using B3LYP density functional methods including 6-31++G(d,p) basis set. Experimental and theoretical results show that density functional B3LYP method gives satisfactory results for predicting vibrational wavenumbers except OH stretching modes which is probably due to increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges. To support the assigned vibrational wavenumbers, the potential energy distribution (PED) values were also calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

Asymptotically-correct description of vibration-rotation spectrum of diatomic molecule with hydrogen iodide molecule as example

International Nuclear Information System (INIS)

Burenin, A.V.; Ryabikin, M.Yu.

1990-01-01

Asymptotically correct series of perturbation theory was constructed analytically to describe the vibration-rotational spectrum of diatomic molecule in Born-Oppenheimer approximation. The series was used for processing of precision experimental data on frequencies of absorption of hydrogen iodide molecule. Advantage of this approach over Dunham approach is shown. Isotope ratios for spectroscopic constants of asymptotically correct series are considered
Spectroscopic and electrooptical manifestations of internal rotation of the outer-sphere cation in Li(PO3) molecule

International Nuclear Information System (INIS)

Romanets, A.V.; Sukhanov, L.P.

1997-01-01

Spectroscopic and electrooptical manifestations of internal molecular rotations in LiPO 3 have been studied on the basis of ab initio calculated surface of potential energy and dipole momentum function using the finite element method. It has been ascertained that tunnel splitting of energy levels with number n, available for vibrational spectroscopy of high resolution, apper in the molecule studied only at n≥13. It is shown that internal rotations in the molecule are able to decrease sharply its polarity on vibration-excited levels, sufficiently far from the vertex of potential barrier of intramolecular regroupings. Difficulties of experimental confirmation of predicted electrooptical effect of structural non-rigidity in the molecule studied are discussed
Investigation on spectroscopic parameters and molecular constants of BeS(X1Σ+) using MRCI theory

International Nuclear Information System (INIS)

Liu Hui; Xing Wei; Shi Deheng; Sun Jinfeng

2012-01-01

The potential energy curve (PEC) of BeS(X 1 Σ + ) molecule has been studied using MRCI approach with Davidson modification in conjunction with the cc-pV5Z basis set. Effects on the PECs by the core-valence correlation corrections and relativistic effects have been taken into account. The way to consider the relativistic effects is to use the second-order Douglas-Kroll Hamiltonian approximation. With the PEC including the core-valence correlation corrections and relativistic effects, the spectroscopic parameters of BeS(X 1 Σ + ) have been determined. These parameters are compared in detail with those of previous studies reported in the literature, and excellent agreement has been found between the available experimental data and the present ones. With the PEC corrected, the first 40 vibrational states for the non-rotating BeS are computed, and the vibrational level, inertial rotation and centrifugal distortion constants for each vibrational state are predicted. (authors)
Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations

Science.gov (United States)

Sørensen, L. K.; Fleig, T.; Olsen, J.

2009-08-01

Aimed at obtaining complete and highly accurate potential energy surfaces for molecules containing heavy elements, we present a new general-order coupled cluster method which can be applied in the framework of the spin-free Dirac formalism. As an initial application we present a systematic study of electron correlation and relativistic effects on the spectroscopic and electric properties of the LiCs molecule in its electronic ground state. In particular, we closely investigate the importance of excitations higher than coupled cluster doubles, spin-free and spin-dependent relativistic effects and the correlation of outer-core electrons on the equilibrium bond length, the harmonic vibrational frequency, the dissociation energy, the dipole moment and the static electric dipole polarizability. We demonstrate that our new implementation allows for highly accurate calculations not only in the bonding region but also along the complete potential curve. The quality of our results is demonstrated by a vibrational analysis where an almost complete set of vibrational levels has been calculated accurately.
Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations

International Nuclear Information System (INIS)

Soerensen, L K; Fleig, T; Olsen, J

2009-01-01

Aimed at obtaining complete and highly accurate potential energy surfaces for molecules containing heavy elements, we present a new general-order coupled cluster method which can be applied in the framework of the spin-free Dirac formalism. As an initial application we present a systematic study of electron correlation and relativistic effects on the spectroscopic and electric properties of the LiCs molecule in its electronic ground state. In particular, we closely investigate the importance of excitations higher than coupled cluster doubles, spin-free and spin-dependent relativistic effects and the correlation of outer-core electrons on the equilibrium bond length, the harmonic vibrational frequency, the dissociation energy, the dipole moment and the static electric dipole polarizability. We demonstrate that our new implementation allows for highly accurate calculations not only in the bonding region but also along the complete potential curve. The quality of our results is demonstrated by a vibrational analysis where an almost complete set of vibrational levels has been calculated accurately.
Critical insights into nuclear collectivity from complementary nuclear spectroscopic methods

Science.gov (United States)

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.
Study on residual stresses in ultrasonic torsional vibration assisted micro-milling

Science.gov (United States)

Lu, Zesheng; Hu, Haijun; Sun, Yazhou; Sun, Qing

2010-10-01

It is well known that machining induced residual stresses can seriously affect the dimensional accuracy, corrosion and wear resistance, etc., and further influence the longevity and reliability of Micro-Optical Components (MOC). In Ultrasonic Torsional Vibration Assisted Micro-milling (UTVAM), cutting parameters, vibration parameters, mill cutter parameters, the status of wear length of tool flank are the main factors which affect residual stresses. A 2D model of UTVAM was established with FE analysis software ABAQUS. Johnson-Cook's flow stress model and shear failure principle are used as the workpiece material model and failure principle, while friction between tool and workpiece uses modified Coulomb's law whose sliding friction area is combined with sticking friction. By means of FEA, the influence rules of cutting parameters, vibration parameters, mill cutter parameters, the status of wear length of tool flank on residual stresses are obtained, which provides a basis for choosing optimal process parameters and improving the longevity and reliability of MOC.
Vibrational monitor of early demineralization in tooth enamel after in vitro exposure to phosphoridic liquid

Science.gov (United States)

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

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

Science.gov (United States)

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

2017-06-01

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

Directory of Open Access Journals (Sweden)

Rebecca A. Campbell, BA

2017-06-01

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

Directory of Open Access Journals (Sweden)

Belhadef RACHID

2016-01-01

Full Text Available Spectral analysis is the key tool for the study of vibration signals in rotating machinery. In this work, the vibration analy-sis applied for conditional preventive maintenance of such machines is proposed, as part of resolved problems related to vibration detection on the organs of these machines. The vibration signal of a centrifugal pump was treated to mount the benefits of the approach proposed. The obtained results present the signal estimation of a pump vibration using Fourier transform technique compared by the spectral analysis methods based on Prony approach.
Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

Science.gov (United States)

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

Energy Technology Data Exchange (ETDEWEB)

Asath, R. Mohamed; Premkumar, S.; Mathavan, T.; Benial, A. Milton Franklin, E-mail: 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.
Vibrational relaxation and energy transfer of matrix isolated HCl and DCl

Energy Technology Data Exchange (ETDEWEB)

Wiesenfeld, J.M.

1977-12-01

Vibrational kinetic and spectroscopic studies have been performed on matrix-isolated HCl and DCl between 9 and 20 K. Vibrational relaxation rates for v = 2 and v = 1 were measured by a tunable infrared laser-induced, time-resolved fluorescence technique. In an Ar matrix, vibrational decay times are faster than radiative and it is found that HCl relaxes about 35 times more rapidly than CCl, in spite of the fact that HCl must transfer more energy to the lattice than DCl. This result is explained by postulating that the rate-determining step for vibrational relaxation produces a highly rotationally excited guest in a V yield R step; rotational relaxation into lattice phonons follows rapidly. HCl v = 1, but not v = 2, excitation rapidly diffuses through the sample by a resonant dipole-dipole vibrational energy transfer process. Molecular complexes, and in particular the HCl dimer, relax too rapidly for direct observation, less than or approximately 1 ..mu..s, and act as energy sinks in the energy diffusion process. The temperature dependence for all these processes is weak--less than a factor of two between 9 and 20 K. Vibrational relaxation of HCl in N/sub 2/ and O/sub 2/ matrices is unobservable, presumably due to rapid V yield V transfer to the host. A V yield R binary collision model for relaxation in solids is successful in explaining the HCl(DCl)/Ar results as well as results of other experimenters. The model considers relaxation to be the result of ''collisions'' due to molecular motion in quantized lattice normal modes--gas phase potential parameters can fit the matrix kinetic data.
Vibrational relaxation and energy transfer of matrix isolated HCl and DCl

International Nuclear Information System (INIS)

Wiesenfeld, J.M.

1977-12-01

Vibrational kinetic and spectroscopic studies have been performed on matrix-isolated HCl and DCl between 9 and 20 K. Vibrational relaxation rates for v = 2 and v = 1 were measured by a tunable infrared laser-induced, time-resolved fluorescence technique. In an Ar matrix, vibrational decay times are faster than radiative and it is found that HCl relaxes about 35 times more rapidly than CCl, in spite of the fact that HCl must transfer more energy to the lattice than DCl. This result is explained by postulating that the rate-determining step for vibrational relaxation produces a highly rotationally excited guest in a V yield R step; rotational relaxation into lattice phonons follows rapidly. HCl v = 1, but not v = 2, excitation rapidly diffuses through the sample by a resonant dipole-dipole vibrational energy transfer process. Molecular complexes, and in particular the HCl dimer, relax too rapidly for direct observation, less than or approximately 1 μs, and act as energy sinks in the energy diffusion process. The temperature dependence for all these processes is weak--less than a factor of two between 9 and 20 K. Vibrational relaxation of HCl in N 2 and O 2 matrices is unobservable, presumably due to rapid V yield V transfer to the host. A V yield R binary collision model for relaxation in solids is successful in explaining the HCl(DCl)/Ar results as well as results of other experimenters. The model considers relaxation to be the result of ''collisions'' due to molecular motion in quantized lattice normal modes--gas phase potential parameters can fit the matrix kinetic data
Book Review: Reiner Salzer and Heinz W. Siesler (Eds.): Infrared and Raman spectroscopic imaging, 2nd ed

International Nuclear Information System (INIS)

Moore, David Steven

2015-01-01

This second edition of 'Infrared and Raman Spectroscopic Imaging' propels practitioners in that wide-ranging field, as well as other readers, to the current state of the art in a well-produced and full-color, completely revised and updated, volume. This new edition chronicles the expanded application of vibrational spectroscopic imaging from yesterday's time-consuming point-by-point buildup of a hyperspectral image cube, through the improvements afforded by the addition of focal plane arrays and line scan imaging, to methods applicable beyond the diffraction limit, instructs the reader on the improved instrumentation and image and data analysis methods, and expounds on their application to fundamental biomedical knowledge, food and agricultural surveys, materials science, process and quality control, and many others
Automated pre-processing and multivariate vibrational spectra analysis software for rapid results in clinical settings

Science.gov (United States)

Bhattacharjee, T.; Kumar, P.; Fillipe, L.

2018-02-01

Vibrational spectroscopy, especially FTIR and Raman, has shown enormous potential in disease diagnosis, especially in cancers. Their potential for detecting varied pathological conditions are regularly reported. However, to prove their applicability in clinics, large multi-center multi-national studies need to be undertaken; and these will result in enormous amount of data. A parallel effort to develop analytical methods, including user-friendly software that can quickly pre-process data and subject them to required multivariate analysis is warranted in order to obtain results in real time. This study reports a MATLAB based script that can automatically import data, preprocess spectra— interpolation, derivatives, normalization, and then carry out Principal Component Analysis (PCA) followed by Linear Discriminant Analysis (LDA) of the first 10 PCs; all with a single click. The software has been verified on data obtained from cell lines, animal models, and in vivo patient datasets, and gives results comparable to Minitab 16 software. The software can be used to import variety of file extensions, asc, .txt., .xls, and many others. Options to ignore noisy data, plot all possible graphs with PCA factors 1 to 5, and save loading factors, confusion matrices and other parameters are also present. The software can provide results for a dataset of 300 spectra within 0.01 s. We believe that the software will be vital not only in clinical trials using vibrational spectroscopic data, but also to obtain rapid results when these tools get translated into clinics.
Quantum chemical calculations and spectroscopic measurements of spectroscopic and thermodynamic properties of given uranyl complexes in aqueous solutions with possible environmental and industrial applications

Directory of Open Access Journals (Sweden)

Višňak Jakub

2016-01-01

Full Text Available A brief introduction into computational methodology and preliminary results for spectroscopic (excitation energies, vibrational frequencies in ground and excited electronic states and thermodynamic (stability constants, standard enthalpies and entropies of complexation reactions properties of some 1:1, 1:2 and 1:3 uranyl sulphato- and selenato- complexes in aqueos solutions will be given. The relativistic effects are included via Effective Core Potential (ECP, electron correlation via (TDDFT/B3LYP (dispersion interaction corrected and solvation is described via explicit inclusion of one hydration sphere beyond the coordinated water molecules. We acknowledge limits of this approximate description – more accurate calculations (ranging from semi-phenomenological two-component spin-orbit coupling up to four-component Dirac-Coulomb-Breit hamiltonian and Molecular Dynamics simulations are in preparation. The computational results are compared with the experimental results from Time-resolved Laser-induced Fluorescence Spectroscopy (TRLFS and UV-VIS spectroscopic studies (including our original experimental research on this topic. In case of the TRLFS and UV-VIS speciation studies, the problem of complex solution spectra decomposition into individual components is ill-conditioned and hints from theoretical chemistry could be very important. Qualitative agreement between our quantum chemical calculations of the spectroscopic properties and experimental data was achieved. Possible applications for geochemical modelling (e.g. safety studies of nuclear waste repositories, modelling of a future mining site and analytical chemical studies (including natural samples are discussed.
On-line vibration and loose parts monitoring of nuclear power stations as a preventive maintenance tool

International Nuclear Information System (INIS)

An equipment for on-line monitoring of vibrations and loose parts of nuclear power plants is described. The unit consists of piezoelectric transducers, preamplifiers, a data processor, and peripherals. It secures on-line measurement without interfering with the operation of the power plant. A diagram is given showing the monitor of vibrations and loose parts for pressurized water reactors and the Spectra-Scan equipment for the automatic recording and computer processing of noise signals is described. A survey is given of diagnostic methods for internal vibrations, noise and oscillations and procedures for the analysis of recordings are described. The experiences of Atomica International with the observation of vibrations in nuclear power plants are described and an economic assessment is presented of the efficiency of on-line monitoring of these vibrations. A cost-benefit analysis is made of such equipment which justifies their introduction. (B.S.)
Communication: atomic force detection of single-molecule nonlinear optical vibrational spectroscopy.

Science.gov (United States)

Saurabh, Prasoon; Mukamel, Shaul

2014-04-28

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

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

DEFF Research Database (Denmark)

Jinming, Sha

investigation, and the second stage is to design and manufacture a more practical tool system which can be used to forging some industrial components with larger capacity. The high performance and power piezoelectric actuator stack as the vibration source will be used for designing the vibration system in order...... to 50% with vibration being applied in forming process. Furthermore, by using finite element method, a series of the simulations of the cold forging process under die surface excitation have been implemented in order to further understand the influence of vibration on friction, especially the influence...
Spectroscopic and electric dipole properties of Sr+Ar and SrAr systems including high excited states

Science.gov (United States)

Hamdi, Rafika; Abdessalem, Kawther; Dardouri, Riadh; Al-Ghamdi, Attieh A.; Oujia, Brahim; Gadéa, Florent Xavier

2018-01-01

The spectroscopic properties of the fundamental and several excited states of Sr+Ar and SrAr, Van der Waals systems are investigated by employing an ab initio method in a pseudo-potential approach. The potential energy curves and the spectroscopic parameters are displayed for the 1-10 2Σ+, 1-6 2Π and 1-3 2Δ electronic states of the Sr+Ar molecule and for the 1-6 1Σ+, 1-4 3Σ+, 1-3 1,3Π and 1-3 1,3Δ states of the neutral molecule SrAr. In addition, from these curves, the vibrational levels and their energy spacing are deduced for Σ+, Π and Δ symmetries. The spectra of the permanent and transition dipole moments are studied for the 1,3Σ+ states of SrAr, which are considered to be two-electron systems and 2Σ+ states of the single electron Sr+Ar ion. The spectroscopic parameters obtained for each molecular system are compared with previous theoretical and experimental works. A significant correlation revealed the accuracy of our results.
Lambda-matrices and vibrating systems

CERN Document Server

Lancaster, Peter

2002-01-01

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

Science.gov (United States)

Charron, Danielle M; Ajito, Katsuhiro; Kim, Jae-Young; Ueno, Yuko

2013-02-19

Terahertz (THz) spectroscopic imaging is a promising technique for distinguishing pharmaceuticals of similar molecular composition but differing crystal structures. Physicochemical properties, for instance bioavailability, are manipulated by altering a drug's crystal structure through methods such as cocrystallization. Cocrystals are molecular complexes having crystal structures different from those of their pure components. A technique for identifying the two-dimensional distribution of these alternate forms is required. Here we present the first demonstration of THz spectroscopic imaging of cocrystals. THz spectra of caffeine-oxalic acid cocrystal measured at low temperature exhibit sharp peaks, enabling us to visualize the cocrystal distribution in nonuniform tablets. The cocrystal distribution was clearly identified using THz spectroscopic data, and the cocrystal concentration was calculated with 0.3-1.3% w/w error from the known total concentration. From this result, THz spectroscopy allows quantitative chemical mapping of cocrystals and offers researchers and drug developers a new analytical tool.
Enhanced vibration diagnostics using vibration signature analysis

International Nuclear Information System (INIS)

Ahmed, S.; Shehzad, K.; Zahoor, Y.; Mahmood, A.; Bibi, A.

2001-01-01

Symptoms will appear in equipment, as well as in human beings. when 'suffering from sickness. Symptoms of abnormality in equipment are vibration, noise, deformation, temperature, pressure, electric current, crack, wearing, leakage etc. these are called modes of failure. If the mode of failure is vibration then the vibration signature analysis can be effectively used in order to diagnose the machinery problems. Much valuable information is contained within these vibration 'Spectra' or 'Signatures' but is only of use if the analyst can unlock its 'Secrets'. This paper documents a vibration problem in the motor of a centrifugal pump (Type ETA). It focuses mainly on the roll of modern vibration monitoring system in problem analysis. The problem experienced was the motor unstability and noise due to high vibration. Using enhanced vibration signature data, the problem was analyzed. which suggested that the rotor eccentricity was the cause of excessive noise and vibration in the motor. In conclusion, advanced electronic monitoring and diagnostic systems provide powerful information for machine's condition assessment and problem analysis. Appropriate interpretation and use of this information is important for accurate and effective vibration analysis. (author)
Modal Analysis and Experimental Determination of Optimum Tool Shank Overhang of a Lathe Machine

Directory of Open Access Journals (Sweden)

Nabin SARDAR

2008-12-01

Full Text Available Vibration of Tool Shank of a cutting tool has large influence on tolerances and surface finish of products. Frequency and amplitude of vibrations depend on the overhang of the shank of the cutting tool. In turning operations, when the tool overhang is about 2 times of the tool height, the amplitude of the vibration is almost zero and dimensional tolerances and surface finish of the product becomes high. In this paper, the above statement is verified firstly by using a finite element analysis of the cutting tool with ANSYS software package and secondly, with experimental verification with a piezoelectric sensor.
DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol

Science.gov (United States)

Renuga Devi, T. S.; Sharmi kumar, J.; Ramkumaar, G. R.

2014-12-01

The FTIR and FT-Raman spectra of 2-amino-2-methyl-1,3-propanediol were recorded in the regions 4000-400 cm-1 and 4000-50 cm-1 respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and density functional method (B3LYP) with the augmented-correlation consistent-polarized valence double zeta (aug-cc-pVDZ) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed on the basis of the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Mulliken charges were calculated using both Hartee-Fock and density functional method using the aug-cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge-Independent Atomic Orbital (GIAO) method and were compared with experimental results.
Detection of water and its derivatives on individual nanoparticles using vibrational electron energy-loss spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Crozier, Peter A., E-mail: crozier@asu.edu [School for the Engineering of Matter, Transport and Energy, Arizona State University, 501 E. Tyler Mall, Tempe, AZ 85287-6106 (United States); Aoki, Toshihiro [LeRoy Eyring Center for Solid State Science, Arizona State University, Tempe, AZ 85287-1704 (United States); Liu, Qianlang [School for the Engineering of Matter, Transport and Energy, Arizona State University, 501 E. Tyler Mall, Tempe, AZ 85287-6106 (United States)

2016-10-15

Understanding the role of water, hydrate and hydroxyl species on nanoparticle surfaces and interfaces is very important in both physical and life sciences. Detecting the presence of oxygen-hydrogen species with nanometer resolution is extremely challenging at present. Here we show that the recently developed vibrational electron energy-loss spectroscopy using subnanometer focused electron beams can be employed to spectroscopically identify the local presence and variation of OH species on nanoscale surfaces. The hydrogen-oxygen fingerprint can be correlated with highly localized structural and morphological information obtained from electron imaging. Moreover, the current approach exploits the aloof beam mode of spectral acquisition which does not require direct electron irradiation of the sample thus greatly reducing beam damage to the OH bond. These findings open the door for using electron microscopy to probe local hydroxyl and hydrate species on nanoscale organic and inorganic structures. - Highlights: • High spatial resolution spectroscopic detection of water related species in nanoparticles. • Detection of OH stretch modes with vibrational EELS. • Differentiation between hydrate and hydroxide species on or on nanoparticles. • Detection of hydrate on a single 60 nm oxide nanoparticle of MgO. • Use of aloof beam EELS to minimize radiation damage.
The spectroscopic study of building composites containing natural sorbents.

Science.gov (United States)

Król, M; Mozgawa, W

2011-08-15

This work presents the results of FT-IR spectroscopic studies of heavy metal cations (Ag(+), Pb(2+), Zn(2+), Cd(2+) and Cr(3+)) immobilization from aqueous solutions on natural sorbents. The sorption has been conducted on sodium forms of zeolite (clinoptilolite) and clay minerals (mixtures containing mainly montmorillonite and kaolinite) which have been separated from natural Polish deposit. In the next part of the work both sorbents were used to obtain new building composites. It was proven those heavy metal cations' sorption causes changes in IR spectra of the zeolite and clay minerals. These alterations are dependent on the way the cations were sorbed. In the case of zeolite, variations of the bands corresponding to the characteristic ring vibrations have been observed. These rings occur in pseudomolecular complexes 4-4-1 (built of alumino- and silicooxygen tetrahedra) which constitute the secondary building units (SBU) and form spatial framework of the zeolite. The most significant changes have been determined in the region of pseudolattice vibrations (650-700 cm(-1)). In the instance of clay minerals, changes in the spectra occur at two ranges: 1200-800 cm(-1)--the range of the bands assigned to asymmetric Si-O(Si,Al) and bending Al-OH vibrations and 3800-3000 cm(-1)--the range of the bands originating from OH(-) groups stretching vibrations. Next results indicate possibilities of applying the used natural sorbents for the obtainment of new building materials having favourable composition and valuable properties. The zeolite was used for obtaining autoclaved materials with an addition of CaO, and the clay minerals for ceramic sintered materials with an addition of quartz and clinoptilolite were produced. FT-IR studies were also conducted on the obtained materials. Copyright © 2010 Elsevier B.V. All rights reserved.
Vibration for Pain Reduction in a Plastic Surgery Clinic.

Science.gov (United States)

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

2016-01-01

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

Science.gov (United States)

Pettersson, Hans; Burström, Lage; Hagberg, Mats; Lundström, Ronnie; Nilsson, Tohr

2014-12-01

We examined the risk of hearing loss for workers who use hand-held vibrating tools with vibration-induced white fingers (VWF) compared to workers without VWF. Data on 184 participants from a 21-year cohort were gathered with questionnaires and measurements. The effects on hearing status of VWF, hand-arm vibration exposure, smoking habits, age and two-way interactions of these independent variables were examined with binary logistic regression. Analyses were made for the right hand and ear as well as for the hand with VWF and the ear with worse categorized hearing status. Workers with VWF in their right hand had an increased risk of hearing loss (odds ratio 2.2-2.3) in the right ear. Workers with VWF in any hand did not have any increased risk of hearing loss in the ear with worse hearing status. This study supports the hypothesis that VWF increases the risk of hearing loss among workers who use hand-held vibrating tools in a noisy environment. © 2014 Wiley Periodicals, Inc.
Are your Spectroscopic Data Being Used?

Science.gov (United States)

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

2014-06-01

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

Directory of Open Access Journals (Sweden)

Funda Sevencan

2014-04-01

Full Text Available Vibration was defined that oscillation of the body according to the reference point. The tools that are used in industry and are the source of vibration cause diseases. For this reason, the vibration has been one of the factors that affect the health and of the most widely researched in the field of ergonomics. The perceived intensity and health effects of vibration depend on the vibration frequency, intensity, direction, acceleration, duration of exposure, vibration affects the region, age, gender, posture, distance from the source person, activity, time of day and the person\\s overall health condition. The one of the most common health effects of whole body vibration is impact on musculoskeletal system. In many studies, indicated that whole-body vibration effect waist, back, shoulder and neck especially. There were varied studies that hormone levels were not changed as well there were varied studies that hormone levels were increased or decreased. There were varied studies about the digestive and circulatory system. In these studies, digestive system complaints, peptic ulcer, gastritis, varicose veins and hemorrhoids were determined frequently. For protection the health effect of vibration, Directives of the European Commission, Turkish Standards, Assessment and Management of Environmental Noise and Vibration Regulations were published. For the control of vibration are need technical and medical measures and education [TAF Prev Med Bull 2014; 13(2.000: 177-186
Study of the Vibration Effect on the Cutting Forces and Roughness of Slub Milling

Science.gov (United States)

Germa, S.; Estrems Amestoy, M.; Sánchez Reinoso, H. T.; Franco Chumillas, P.

2009-11-01

For the planning process of slab milling operations, the vibration of the tool is the main factor to be considered. Under vibration conditions, the effect of the small displacements of the cutting tool and the cutting forces on the chip thickness must be minimized in order to avoid undesirable consequences, such as the fast flank wear, superficial defects and roughness increase. In this work, a mathematical model is developed to take into account the combined effect of the cutting tool and workpiece oscillation, as well as the axial errors of different milling tool tips. As a result, the model estimates the variation of the cutting forces and the ideal surface roughness.
Nonadiabatic effects on surfaces: Kohn anomaly, electronic damping of adsorbate vibrations, and local heating of single molecules

International Nuclear Information System (INIS)

Kroeger, J

2008-01-01

Three aspects of electron-phonon coupling at metal surfaces are reviewed. One aspect is the Kohn effect, which describes an anomalous dispersion relation of surface phonons due to quasi-one-dimensional nesting of Fermi surface contours. The combination of electron energy loss spectroscopy and angle-resolved photoelectron spectroscopy allows us to unambiguously characterize Kohn anomaly systems. A second aspect is the nonadiabatic damping of adsorbate vibrations. Characteristic spectroscopic line shapes of vibrational modes allow us to estimate the amount of energy transfer between the vibrational mode and electron-hole pairs. Case studies of a Kohn anomaly and nonadiabatic damping are provided by the hydrogen- and deuterium-covered Mo(110) surface. As a third aspect of interaction between electrons and phonons, local heating of a C 60 molecule adsorbed on Cu(100) and in contact with the tip of a scanning tunnelling microscope is covered
Vibration control for precision manufacturing at Sandia National Laboratories

International Nuclear Information System (INIS)

Hinnerichs, T.; Martinez, D.

1995-01-01

Sandia National Laboratories performs R and D in structural dynamics and vibration suppression for precision applications in weapon systems, space, underwater, transportation and civil structures. Over the last decade these efforts have expanded into the areas of active vibration control and ''smart'' structures and material systems. In addition, Sandia has focused major resources towards technology to support weapon product development and agile manufacturing capability for defense and industrial applications. This paper will briefly describe the structural dynamics modeling and verification process currently in place at Sandia that supports vibration control and some specific applications of these techniques to manufacturing in the areas of lithography, machine tools and flexible robotics
Vibration control for precision manufacturing at Sandia National Laboratories

Energy Technology Data Exchange (ETDEWEB)

Hinnerichs, T.; Martinez, D. [Sandia National Labs., Albuquerque, NM (United States). Structural Dynamics and Vibration Control Dept.

1995-04-01

Sandia National Laboratories performs R and D in structural dynamics and vibration suppression for precision applications in weapon systems, space, underwater, transportation and civil structures. Over the last decade these efforts have expanded into the areas of active vibration control and ``smart`` structures and material systems. In addition, Sandia has focused major resources towards technology to support weapon product development and agile manufacturing capability for defense and industrial applications. This paper will briefly describe the structural dynamics modeling and verification process currently in place at Sandia that supports vibration control and some specific applications of these techniques to manufacturing in the areas of lithography, machine tools and flexible robotics.
Investigation into structure and dehydration dynamic of gallic acid monohydrate: A Raman spectroscopic study.

Science.gov (United States)

Cai, Qiang; Xue, Jiadan; Wang, Qiqi; Du, Yong

2018-05-02

The dehydration process of gallic acid monohydrate was carried out by heating method and characterized using Raman spectroscopic technique. Density functional theory calculation with B3LYP function is applied to simulate optimized structures and vibrational frequencies of anhydrous gallic acid and its corresponding monohydrated form. Different vibrational modes are assigned by comparison between experimental and theoretical Raman spectra of above two polymorphs. Raman spectra show that vibrational modes of the monohydrate are distinctively different from those of anhydrous one. Meanwhile, the dynamic information about dehydration process of gallic acid monohydrate could also be observed and monitored directly with the help of Raman spectral analysis. The decay rate of the characteristic band from gallic acid monohydrate and the growth rate of anhydrous one are pretty consistent with each other. It indicates that there is no intermediate present during the dehydration process of gallic acid monohydrate. The results could offer us benchmark works for identifying both anhydrous and hydrated pharmaceutical compounds, characterizing their corresponding molecular conformation within various crystalline forms, and also providing useful information about the process of dehydration dynamic at the microscopic molecular level. Copyright © 2018 Elsevier B.V. All rights reserved.
Machine tool structures

CERN Document Server

Koenigsberger, F

1970-01-01

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

International Nuclear Information System (INIS)

Nakagawa, Hideyuki

2000-01-01

Synchrotron radiation is expected to be the sharp infrared light source for the advanced experiments on IR and FIR spectroscopy in wide research fields. Especially, synchronized use of SR with VIS and/or UV laser light is to be a promising technique for the research on the dynamical properties of the photo-excited states in condensed materials. Some proposals are attempted for high resolution IR spectroscopy to elucidate fine interaction of molecular ions in crystalline solids with their environmental field and for time-resolved IR spectroscopic studies on the electronic and vibrational energy relaxation by using laser pulses synchronized with IR-SR pulses. Several experimental results are presented in relevance to the subjects; on high-resolution FTIR spectra of cyanide ions and metal cyanide complexes in cadmium halide crystals, on the energy up-conversion process among the vibrational levels of cyanide ions in alkali halide crystals, and on the electronic-to-vibrational energy conversion process in metal cyanide complexes. (author)

Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

Science.gov (United States)

Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen

2015-05-01

The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader's quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN (1Σ) and hydrideisocyanidezinc HZnNC (1Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn]+ composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn+ (2Σ) and HCNZn+ (2Σ).
Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

International Nuclear Information System (INIS)

Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen

2015-01-01

The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader’s quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN ( 1 Σ) and hydrideisocyanidezinc HZnNC ( 1 Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn] + composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn + ( 2 Σ) and HCNZn + ( 2 Σ)
Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

Energy Technology Data Exchange (ETDEWEB)

Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen, E-mail: cbb@qf.uva.es [Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid (Spain)

2015-05-14

The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader’s quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN ({sup 1}Σ) and hydrideisocyanidezinc HZnNC ({sup 1}Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn]{sup +} composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn{sup +} ({sup 2}Σ) and HCNZn{sup +} ({sup 2}Σ)
Development and analysis of spectroscopic learning tools and the light and spectroscopy concept inventory for introductory college astronomy

Science.gov (United States)

Bardar, Erin M.

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

Science.gov (United States)

Kellman, Michael E; Tyng, Vivian

2007-04-01

At low energies, molecular vibrational motion is described by the normal modes model. This model breaks down at higher energy, with strong coupling between normal modes and onset of chaotic dynamics. New anharmonic modes are born in bifurcations, or branchings of the normal modes. Knowledge of these new modes is obtained through the window of frequency-domain spectroscopy, using techniques of nonlinear classical dynamics. It may soon be possible to "watch" molecular rearrangement reactions spectroscopically. Connections are being made with reaction rate theories, condensed phase systems, and motions of electrons in quantum dots.
Raman spectroscopic analyses of preserved historical specimens of human hair attributed to Robert Stephenson and Sir Isaac Newton.

Science.gov (United States)

Edwards, Howell G M; Hassan, Nik F N; Wilson, Andrew S

2004-10-01

The Raman spectra of two historical specimens of human hair attributed to the engineer Robert Stephenson and scientist Sir Isaac Newton, preserved in private collections are reported. Comparisons are made with the Raman spectra of modern hair specimens and with hair from archaeological excavations. The hair spectra collected with a laser excitation of 785 nm are of a better quality than those collected using 1064 nm. The historical hair specimens are remarkably well-defined spectroscopically in terms of the amide I vibrational mode and the [small nu](SS), ascribed to a predominantly gauche-gauche-gauche CSSC conformation. The contrast with degraded hair specimens recovered from archaeological excavations is striking. The presence of a weak feature near 2590 cm(-1) in the hair samples attributed to a [small nu](SH) vibration could be indicative of a reduction process operative on the CSSC cystine keratotic linkages and a possible origin of this is bacterial biodegradation identified histologically. This study demonstrates the molecular information available from non-destructive Raman spectroscopic analysis from single hair shafts or small bundles of fibres which complements information available from histological and destructive analytical techniques for rare biological specimens subjected to conservation or curation procedures in museums or private collections.
Condition monitoring of PARR-1 rotating machines by vibration analysis technique

Directory of Open Access Journals (Sweden)

Qadir Javed

2014-01-01

Full Text Available Vibration analysis is a key tool for preventive maintenance involving the trending and analysis of machinery performance parameters to detect and identify developing problems before failure and extensive damage can occur. A lab-based experimental setup has been established for obtaining fault-free and fault condition data. After this analysis, primary and secondary motor and pump vibration data of the Pakistan Research Reactor-1 were obtained and analyzed. Vibration signatures were acquired in horizontal, vertical, and axial directions. The 48 vibration signatures have been analyzed to assess the operational status of motors and pumps. The vibration spectrum has been recorded for a 2000 Hz frequency span with a 3200 lines resolution. The data collected should be helpful in future Pakistan Research Reactor-1 condition monitoring.
Structural-Vibration-Response Data Analysis

Science.gov (United States)

Smith, W. R.; Hechenlaible, R. N.; Perez, R. C.

1983-01-01

Computer program developed as structural-vibration-response data analysis tool for use in dynamic testing of Space Shuttle. Program provides fast and efficient time-domain least-squares curve-fitting procedure for reducing transient response data to obtain structural model frequencies and dampings from free-decay records. Procedure simultaneously identifies frequencies, damping values, and participation factors for noisy multiple-response records.
Molecular structure and spectroscopic properties of 4-nitrocatechol at different pH: UV-visible, Raman, DFT and TD-DFT calculations

International Nuclear Information System (INIS)

Cornard, Jean-Paul; Rasmiwetti; Merlin, Jean-Claude

2005-01-01

We investigated theoretically, by density functional theoretical calculations and by vibrational and electronic spectroscopies, the structure and the molecular spectroscopic properties of the 4-nitrocatechol molecule with varying pH. The lower energy stable structures of the neutral, monoanion and dianion forms were compared, and influence of water solvation was examined. The Raman and UV-visible spectra of 4-nitrocatechol and of its singly deprotonated form were recorded by varying the pH from 2 to 9. A calculation of the vibrational frequencies has allowed a complete assignment of the Raman spectra of the two forms of 4-nitrocatechol, and has permitted to investigate the evolution of vibrational normal modes upon deprotonation. Based on the molecular orbital analysis and the time dependent DFT (TD-DFT) calculations, we discussed the electronic structure and the assignment of the absorption bands in the electronic spectra of 4-nitrocatechol and mono-deprotonated 4-nitrocatechol
Integrating Oil Debris and Vibration Measurements for Intelligent Machine Health Monitoring. Degree awarded by Toledo Univ., May 2002

Science.gov (United States)

Dempsey, Paula J.

2003-01-01

A diagnostic tool for detecting damage to gears was developed. Two different measurement technologies, oil debris analysis and vibration were integrated into a health monitoring system for detecting surface fatigue pitting damage on gears. This integrated system showed improved detection and decision-making capabilities as compared to using individual measurement technologies. This diagnostic tool was developed and evaluated experimentally by collecting vibration and oil debris data from fatigue tests performed in the NASA Glenn Spur Gear Fatigue Rig. An oil debris sensor and the two vibration algorithms were adapted as the diagnostic tools. An inductance type oil debris sensor was selected for the oil analysis measurement technology. Gear damage data for this type of sensor was limited to data collected in the NASA Glenn test rigs. For this reason, this analysis included development of a parameter for detecting gear pitting damage using this type of sensor. The vibration data was used to calculate two previously available gear vibration diagnostic algorithms. The two vibration algorithms were selected based on their maturity and published success in detecting damage to gears. Oil debris and vibration features were then developed using fuzzy logic analysis techniques, then input into a multi sensor data fusion process. Results show combining the vibration and oil debris measurement technologies improves the detection of pitting damage on spur gears. As a result of this research, this new diagnostic tool has significantly improved detection of gear damage in the NASA Glenn Spur Gear Fatigue Rigs. This research also resulted in several other findings that will improve the development of future health monitoring systems. Oil debris analysis was found to be more reliable than vibration analysis for detecting pitting fatigue failure of gears and is capable of indicating damage progression. Also, some vibration algorithms are as sensitive to operational effects as they
Vibration suppression in ultrasonic machining described by non-linear differential equations

International Nuclear Information System (INIS)

Kamel, M. M.; El-Ganaini, W. A. A.; Hamed, Y. S.

2009-01-01

Vibrations are usually undesired phenomena as they may cause damage or destruction of the system. However, sometimes they are desirable, as in ultrasonic machining (USM). In such case, the problem is a complicated one, as it is required to reduce the vibration of the machine head and have reasonable amplitude for the tool. In the present work, the coupling of two non-linear oscillators of the tool holder and tool representing ultrasonic cutting process is investigated. This leads to a two-degree-of-freedom system subjected to multi-external excitation force. The aim of this work is to control the tool holder behavior at simultaneous primary and internal resonance condition and have high amplitude for the tool. Multiple scale perturbation method is applied to obtain a solution up to the second order approximations. Other different resonance cases are reported and studied numerically. The stability of the system is investigated applying both phase-plane and frequency response techniques. The effects of the different parameters of the tool on the system behavior are studied numerically. Comparison with the available published work is reported
Raman and Terahertz Spectroscopic Investigation of Cocrystal Formation Involving Antibiotic Nitrofurantoin Drug and Coformer 4-aminobenzoic Acid

Directory of Open Access Journals (Sweden)

Yong Du

2016-12-01

Full Text Available Cocrystallization could improve most physicochemical properties of specific active pharmaceutical ingredients, which has great potential in pharmaceutical development. In this study, the cocrystal of nitrofurantoin and 4-aminobenzoic acid was prepared with solid-state (solvent-free or green-chemistry grinding approach, and the above cocrystal has been characterized by Raman and terahertz vibrational spectroscopic techniques. Spectral results show that the vibrational modes of the cocrystal within the whole spectral region are different from those of the corresponding parent materials. The dynamic process of such pharmaceutical cocrystal formation has also been monitored directly with Raman spectra. These results offer us unique means for characterizing the cocrystal conformation from the molecule-level, and provides us with rich information about the reaction dynamic of cocrystal formation within pharmaceutical fields.
Hand-arm vibration syndrome in South African gold miners.

Science.gov (United States)

Nyantumbu, Busi; Barber, Chris M; Ross, Mary; Curran, Andrew D; Fishwick, David; Dias, Belinda; Kgalamono, Spo; Phillips, James I

2007-01-01

Hand-arm vibration syndrome (HAVS) is associated with the use of hand-held vibrating tools. Affected workers may experience symptoms of tingling, numbness, loss of grip strength and pain. Loss of dexterity may impair everyday activities, and potentially increase the risk of occupational accidents. Although high vibration levels (up to 31 m/s(2)) have been measured in association with rock drills, HAVS has not been scientifically evaluated in the South African mining industry. The aim of this study was to determine the prevalence and severity of HAVS in South African gold miners, and to identify the tools responsible. A cross-sectional study was conducted in a single South African gold-mine. Participants were randomly selected from mineworkers returning from annual leave, comprising 156 subjects with occupational exposure to vibration, and 140 workers with no exposure. Miners who consented to participate underwent a clinical HAVS assessment following the UK Health and Safety Laboratory protocol. The prevalence of HAVS in vibration-exposed gold miners was 15%, with a mean latent period of 5.6 years. Among the non-exposed comparison group, 5% had signs and symptoms indistinguishable from HAVS. This difference was statistically significant (P < 0.05). All the cases of HAVS gave a history of exposure to rock drills. The study has diagnosed the first cases of HAVS in the South African mining industry. The prevalence of HAVS was lower than expected, and possible explanations for this may include a survivor population, and lack of vascular symptom reporting due to warm-ambient temperatures.
Spectroscopic measurement of H(1S) and H sub 2 (v double prime ,J double prime ) in an H sup minus ion source plasma

Energy Technology Data Exchange (ETDEWEB)

Stutzin, G.C.

1990-08-01

Low pressure H{sub 2} discharges have been used for some time as sources of H{sup {minus}} ions. These discharges contain many different species of particles which interact with each other and with the walls of the discharge chamber. Models exist that predict the populations of the various species for given macroscopic discharge parameters. However, many of the cross sections and wall catalyzation coefficients are unknown or somewhat uncertain. Therefore, it is of interest to measure the populations of as many of these species as possible, in order to determine the validity of the models. These models predict that H{sup {minus}} is created predominantly by the two-step process of vibrational excitation of hydrogen molecules followed by dissociative attachment of slow electrons to these vibrationally-excited hydrogen molecules. Many different collisional processes must be included in the models to explain the dependence of the various populations upon macroscopic parameters. This work presents results of spectroscopic measurements of the density and translational temperature of hydrogen atoms and of specific rotationally- and vibrationally-excited states of electronic ground-state H{sub 2}, in a discharge optimized for H{sup {minus}} production, as well as conventional measurements of the various charged species within the plasma. The spectroscopic measurements are performed directly by narrowband, single-photon absorption in the vacuum ultraviolet.
Mode-selective vibrational modulation of charge transport in organic electronic devices

KAUST Repository

Bakulin, Artem A.

2015-08-06

The soft character of organic materials leads to strong coupling between molecular, nuclear and electronic dynamics. This coupling opens the way to influence charge transport in organic electronic devices by exciting molecular vibrational motions. However, despite encouraging theoretical predictions, experimental realization of such approach has remained elusive. Here we demonstrate experimentally that photoconductivity in a model organic optoelectronic device can be modulated by the selective excitation of molecular vibrations. Using an ultrafast infrared laser source to create a coherent superposition of vibrational motions in a pentacene/C60 photoresistor, we observe that excitation of certain modes in the 1,500–1,700 cm−1 region leads to photocurrent enhancement. Excited vibrations affect predominantly trapped carriers. The effect depends on the nature of the vibration and its mode-specific character can be well described by the vibrational modulation of intermolecular electronic couplings. This presents a new tool for studying electron–phonon coupling and charge dynamics in (bio)molecular materials.
Mode-selective vibrational modulation of charge transport in organic electronic devices

KAUST Repository

Bakulin, Artem A.; Lovrincic, Robert; Yu, Xi; Selig, Oleg; Bakker, Huib J.; Rezus, Yves L. A.; Nayak, Pabitra K.; Fonari, Alexandr; Coropceanu, Veaceslav; Bredas, Jean-Luc; Cahen, David

2015-01-01

The soft character of organic materials leads to strong coupling between molecular, nuclear and electronic dynamics. This coupling opens the way to influence charge transport in organic electronic devices by exciting molecular vibrational motions. However, despite encouraging theoretical predictions, experimental realization of such approach has remained elusive. Here we demonstrate experimentally that photoconductivity in a model organic optoelectronic device can be modulated by the selective excitation of molecular vibrations. Using an ultrafast infrared laser source to create a coherent superposition of vibrational motions in a pentacene/C60 photoresistor, we observe that excitation of certain modes in the 1,500–1,700 cm−1 region leads to photocurrent enhancement. Excited vibrations affect predominantly trapped carriers. The effect depends on the nature of the vibration and its mode-specific character can be well described by the vibrational modulation of intermolecular electronic couplings. This presents a new tool for studying electron–phonon coupling and charge dynamics in (bio)molecular materials.
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
Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

Science.gov (United States)

Sureshkumar, B.; Mary, Y. Sheena; Resmi, K. S.; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, C.; Narayana, B.; Suma, S.

2018-03-01

Two 8-hydroxyquinoline derivatives, 5,7-dichloro-8-hydroxyquinoline (57DC8HQ) and 5-chloro-7-iodo-8-hydroxy quinoline (5CL7I8HQ) have been investigated in details by means of spectroscopic characterization and computational molecular modelling techniques. FT-IR and FT-Raman experimental spectroscopic approaches have been utilized in order to obtain detailed spectroscopic signatures of title compounds, while DFT calculations have been used in order to visualize and assign vibrations. The computed values of dipole moment, polarizability and hyperpolarizability indicate that the title molecules exhibit NLO properties. The evaluated HOMO and LUMO energies demonstrate the chemical stability of the molecules. NBO analysis is made to study the stability of the molecules arising from hyperconjugative interactions and charge delocalization. DFT calculations have been also used jointly with MD simulations in order to investigate in details global and local reactivity properties of title compounds. Also, molecular docking has been also used in order to investigate affinity of title compounds against decarboxylase inhibitor and quinoline derivatives can be a lead compounds for developing new antiparkinsonian drug.
Nature of infrared-active phonon sidebands to internal vibrations: Spectroscopic studies of solid oxygen and nitrogen

Science.gov (United States)

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.
Measuring the Amount of Mechanical Vibration During Lathe Processing

Directory of Open Access Journals (Sweden)

Štefánia SALOKYOVÁ

2015-06-01

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

The Exoplanet Characterization ToolKit (ExoCTK)

Science.gov (United States)

Stevenson, Kevin; Fowler, Julia; Lewis, Nikole K.; Fraine, Jonathan; Pueyo, Laurent; Valenti, Jeff; Bruno, Giovanni; Filippazzo, Joseph; Hill, Matthew; Batalha, Natasha E.; Bushra, Rafia

2018-01-01

The success of exoplanet characterization depends critically on a patchwork of analysis tools and spectroscopic libraries that currently require extensive development and lack a centralized support system. Due to the complexity of spectroscopic analyses and initial time commitment required to become productive, there are currently a limited number of teams that are actively advancing the field. New teams with significant expertise, but without the proper tools, face prohibitively steep hills to climb before they can contribute. As a solution, we are developing an open-source, modular data analysis package in Python and a publicly facing web interface focused primarily on atmospheric characterization of exoplanets and exoplanet transit observation planning with JWST. The foundation of these software tools and libraries exist within pockets of the exoplanet community. Our project will gather these seedling tools and grow a robust, uniform, and well maintained exoplanet characterization toolkit.
Spectroscopic techniques in the study of human tissues and their components. Part I: IR spectroscopy.

Science.gov (United States)

Olsztyńska-Janus, Sylwia; Szymborska-Małek, Katarzyna; Gąsior-Głogowska, Marlena; Walski, Tomasz; Komorowska, Małgorzata; Witkiewicz, Wojciech; Pezowicz, Celina; Kobielarz, Magdalena; Szotek, Sylwia

2012-01-01

Among the currently used methods of monitoring human tissues and their components many types of research are distinguished. These include spectroscopic techniques. The advantage of these techniques is the small amount of sample required, the rapid process of recording the spectra, and most importantly in the case of biological samples - preparation of tissues is not required. In this work, vibrational spectroscopy: ATR-FTIR and Raman spectroscopy will be used. Studies are carried out on tissues: tendons, blood vessels, skin, red blood cells and biological components: amino acids, proteins, DNA, plasma, and deposits.
A combined Raman spectroscopic and theoretical investigation of fundamental vibrational bands of furfuryl alcohol (2-furanmethanol)

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-07-06

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

International Nuclear Information System (INIS)

Jung, Euna; Kim, Jeonghoi; Han, Younho; Moon, Kiwon; Lim, Meehyun; Han, Haewook; Park, Joonhyuck; Kim, Sungjee

2008-01-01

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

International Nuclear Information System (INIS)

Paradellis, T.

1985-01-01

When thick even-even targets around mass A-60 are bombarded with low energy protons the (p,γ) reaction excite a large number of resonances in the compound nucleus with a strong initial alignment. The statistical gamma decay of these states to the low lying discrete levels of the compound nucleus introduces some attenuation of the initial alignment. It is shown experimentally that the resulting alignment of the low discrete states is strong enough to permit usefull spectroscopic study of these states, since the resulting attenuation do not depend on the target or the bombarding energy being function of the spin of the level. This type of spectroscopy can be extended also to measure life-time of levels through Doppler-shift
Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment.

Science.gov (United States)

Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Puzzarini, Cristina

2013-03-12

A state-of-the-art computational strategy for the evaluation of accurate molecular structures as well as thermodynamic and spectroscopic properties along with the direct simulation of infrared (IR) and Raman spectra is established, validated (on the basis of the experimental data available for the Ip glycine conformer) and then used to provide a reliable and accurate characterization of the elusive IVn/gtt and IIIp/tct glycine conformers. The integrated theoretical model proposed is based on accurate post-Hartree-Fock computations (involving composite schemes) of energies, structures, properties, and harmonic force fields coupled to DFT corrections for the proper inclusion of vibrational effects at an anharmonic level (as provided by general second-order perturbative approach). It is shown that the approach presented here allows the evaluation of structural, thermodynamic, and spectroscopic properties with an overall accuracy of about, or better than, 0.001 Å, 20 MHz, 1 kJ·mol(-1), and 10 cm(-1) for bond distances, rotational constants, conformational enthalpies, and vibrational frequencies, respectively. The high accuracy of the computational results allows one to support and complement experimental studies, thus providing (i) an unequivocal identification of several conformers concomitantly present in the experimental mixture and (ii) data not available or difficult to experimentally derive.
Enhancing forensic science with spectroscopic imaging

Science.gov (United States)

Ricci, Camilla; Kazarian, Sergei G.

2006-09-01

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

Energy Technology Data Exchange (ETDEWEB)

Beltran, F J Espinoza [Centro de Investigacion y Estudios Avanzados del IPN. Unidad Queretaro, Apdo. Postal 1-798, 76001 Queretaro, Qro. (Mexico); Scholz, T [Hamburg University of Technology, Institute of Advanced Ceramics, Denickestrasse 15, D-21073 Hamburg (Germany); Schneider, G A [Hamburg University of Technology, Institute of Advanced Ceramics, Denickestrasse 15, D-21073 Hamburg (Germany); Munoz-Saldana, J [Centro de Investigacion y Estudios Avanzados del IPN. Unidad Queretaro, Apdo. Postal 1-798, 76001 Queretaro, Qro. (Mexico); Rabe, U [Fraunhofer Institute for Non-Destructive Testing (IZFP), Bldg. E3.1, University, D-66123 Saarbruecken (Germany); Arnold, W [Fraunhofer Institute for Non-Destructive Testing (IZFP), Bldg. E3.1, University, D-66123 Saarbruecken (Germany)

2007-03-15

Atomic Force Acoustic Microscopy has been proven to be a powerful technique for materials characterization with nanoscale lateral resolution. This technique allows one to obtain images of elastic properties of materials. By means of spectroscopic measurements of the tip-sample contact-resonance frequencies, it is possible to obtain quantitative values of the mechanical stiffness of the sample surface. For quantitative analysis a reliable relation between the spectroscopic data and the contact stiffness is required based on a correct geometrical model of the cantilever vibrations. This model must be precise enough for predicting the resonance frequencies of the tip-sample interaction when excited over a wide range of frequencies. Analytical models have served as a good reference for understanding the vibrational behavior of the AFM cantilever. They have certain limits, however, for reproducing the tip-sample contact-resonances due to the cantilever geometries used. For obtaining the local elastic modulus of samples, it is necessary to know the tip-sample contact area which is usually obtained by a calibration procedure with a reference sample. In this work we show that finiteelement modeling may be used to replace the analytical inversion procedure for AFAM data. First, the three first bending modes of cantilever resonances were used for finding the geometrical dimension of the cantilever employed. Then the normal and in-plane stiffness of the sample were obtained for each measurement on the surface to be measured. A calibration was needed to obtain the tip position of the cantilever by making measurements on a sample with known surface elasticity, here crystalline silicon. The method developed in this work was applied to AFAM measurements on silicon, zerodur, and strontium titanate.
Micro-Raman spectroscopic identification of bacterial cells of the genus Staphylococcus and dependence on their cultivation conditions.

Science.gov (United States)

Harz, M; Rösch, P; Peschke, K-D; Ronneberger, O; Burkhardt, H; Popp, J

2005-11-01

Microbial contamination is not only a medical problem, but also plays a large role in pharmaceutical clean room production and food processing technology. Therefore many techniques were developed to achieve differentiation and identification of microorganisms. Among these methods vibrational spectroscopic techniques (IR, Raman and SERS) are useful tools because of their rapidity and sensitivity. Recently we have shown that micro-Raman spectroscopy in combination with a support vector machine is an extremely capable approach for a fast and reliable, non-destructive online identification of single bacteria belonging to different genera. In order to simulate different environmental conditions we analyzed in this contribution different Staphylococcus strains with varying cultivation conditions in order to evaluate our method with a reliable dataset. First, micro-Raman spectra of the bulk material and single bacterial cells that were grown under the same conditions were recorded and used separately for a distinct chemotaxonomic classification of the strains. Furthermore Raman spectra were recorded from single bacterial cells that were cultured under various conditions to study the influence of cultivation on the discrimination ability. This dataset was analyzed both with a hierarchical cluster analysis (HCA) and a support vector machine (SVM).
A Single Chiroptical Spectroscopic Method May Not Be Able To Establish the Absolute Configurations of Diastereomers: Dimethylesters of Hibiscus and Garcinia Acids

Science.gov (United States)

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
Fourier Transform Infrared Spectroscopy (FTIR) as a Tool for the Identification and Differentiation of Pathogenic Bacteria.

Science.gov (United States)

Zarnowiec, Paulina; Lechowicz, Łukasz; Czerwonka, Grzegorz; Kaca, Wiesław

2015-01-01

Methods of human bacterial pathogen identification need to be fast, reliable, inexpensive, and time efficient. These requirements may be met by vibrational spectroscopic techniques. The method that is most often used for bacterial detection and identification is Fourier transform infrared spectroscopy (FTIR). It enables biochemical scans of whole bacterial cells or parts thereof at infrared frequencies (4,000-600 cm(-1)). The recorded spectra must be subsequently transformed in order to minimize data variability and to amplify the chemically-based spectral differences in order to facilitate spectra interpretation and analysis. In the next step, the transformed spectra are analyzed by data reduction tools, regression techniques, and classification methods. Chemometric analysis of FTIR spectra is a basic technique for discriminating between bacteria at the genus, species, and clonal levels. Examples of bacterial pathogen identification and methods of differentiation up to the clonal level, based on infrared spectroscopy, are presented below.
Influence of vibrational treatment on thermomechanical response of material under conditions identical to friction stir welding

Energy Technology Data Exchange (ETDEWEB)

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

2015-10-27

A molecular dynamics model was constructed to describe material loading on the atomic scale by the mode identical to friction stir welding. It was shown that additional vibration applied to the tool during the loading mode provides specified intensity values and continuous thermomechanical action during welding. An increase in additional vibration intensity causes an increase both in the force acting on the workpiece from the rotating tool and in temperature within the welded area.
Conformational, structural, vibrational and quantum chemical analysis on 4-aminobenzohydrazide and 4-hydroxybenzohydrazide--a comparative study.

Science.gov (United States)

Arjunan, V; Jayaprakash, A; Carthigayan, K; Periandy, S; Mohan, S

2013-05-01

Experimental and theoretical quantum chemical studies were carried out on 4-hydroxybenzohydrazide (4HBH) and 4-aminobenzohydrazide (4ABH) using FTIR and FT-Raman spectral data. The structural characteristics and vibrational spectroscopic analysis were carried performed by quantum chemical methods with the hybrid exchange-correlation functional B3LYP using 6-31G(**), 6-311++G(**) and aug-cc-pVDZ basis sets. The most stable conformer of the title compounds have been determined from the analysis of potential energy surface. The stable molecular geometries, electronic and thermodynamic parameters, IR intensities, harmonic vibrational frequencies, depolarisation ratio and Raman intensities have been computed. Molecular electrostatic potential and frontier molecular orbitals were constructed to understand the electronic properties. The potential energy distributions (PEDs) were calculated to explain the mixing of fundamental modes. The theoretical geometrical parameters and the fundamental frequencies were compared with the experimental. The interactions of hydroxy and amino group substitutions on the characteristic vibrations of the ring and hydrazide group have been analysed. Copyright © 2013 Elsevier B.V. All rights reserved.
Application of focus-variation Technique in Measurements of Ultrasonic Vibrations of Grinding pins

Directory of Open Access Journals (Sweden)

Wdowik Roman

2015-01-01

Full Text Available The paper presents the application of focus-variation technique in measurements of ultrasonic vibrations of grinding pins. Ultrasonic vibrations of tools are applied in ultrasonic assisted grinding. Their measurements are significant for development of this hybrid machining process. Alumina and zirconia ceramic materials in the final fired state were machined in experiments which are known as scratch tests. Diamond grinding pin was used as a tool to machine scratches. Marks of diamond grains, left on the surface of workpieces after machining process, were investigated using The Infinite Focus Real 3D optical microscope. Focus-variation is the principle of operation of this microscope. Investigations concerned possibilities of measurements of an amplitude of axial and radial vibrations in the case of two ceramic materials. Results of performed measurements are presented and discussed for selected machining parameters.
Structural and vibrational spectroscopic studies on charge transfer and ionic hydrogen bonding interactions of melaminium benzoate dihydrate

Science.gov (United States)

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.
[Occupational standing vibration rate and vibrational diseases].

Science.gov (United States)

Karnaukh, N G; Vyshchipan, V F; Haumenko, B S

2003-12-01

Occupational standing vibration rate is proposed in evaluating a degree of impairment of an organism activity. It will allow more widely to introduce specification of quality and quantity in assessment of the development of vibrational disease. According out-patient and inpatient obtained data we have established criterial values of functional changes in accordance with accumulated occupational standing vibration rate. The nomogram was worked out for defining a risk of the development of vibrational disease in mine workers. This nomogram more objectively can help in diagnostics of the disease.
Integrating Oil Debris and Vibration Gear Damage Detection Technologies Using Fuzzy Logic

Science.gov (United States)

Dempsey, Paula J.; Afjeh, Abdollah A.

2002-01-01

A diagnostic tool for detecting damage to spur gears was developed. Two different measurement technologies, wear debris analysis and vibration, were integrated into a health monitoring system for detecting surface fatigue pitting damage on gears. This integrated system showed improved detection and decision-making capabilities as compared to using individual measurement technologies. This diagnostic tool was developed and evaluated experimentally by collecting vibration and oil debris data from fatigue tests performed in the NASA Glenn Spur Gear Fatigue Test Rig. Experimental data were collected during experiments performed in this test rig with and without pitting. Results show combining the two measurement technologies improves the detection of pitting damage on spur gears.
Raman and terahertz spectroscopical investigation of cocrystal formation process of piracetam and 3-hydroxybenzoic acid

Science.gov (United States)

Du, Yong; Zhang, Huili; Xue, Jiadan; Fang, Hongxia; Zhang, Qi; Xia, Yi; Li, Yafang; Hong, Zhi

2015-03-01

Cocrystallization can improve physical and chemical properties of active pharmaceutical ingredient, and this feature has great potential in pharmaceutical development. In this study, the cocrystal of piracetam and 3-hydroxybenzoic acid under grinding condition has been characterized by Raman and terahertz spectroscopical techniques. The major vibrational modes of individual starting components and cocrystal are obtained and assigned. Spectral results show that the vibrational modes of the cocrystal are different from those of the corresponding parent materials. The dynamic process of such pharmaceutical cocrystal formation has also been monitored directly with Raman and THz spectra. The formation rate is pretty fast in first several 20 min grinding time, and then it becomes slow. After ∼35 min, such process has been almost completed. These results offer us the unique means and benchmark for characterizing the cocrystal conformation from molecule-level and also provide us rich information about the reaction dynamic during cocrystal formation process in pharmaceutical fields.
Evaluating the transmitted vibration to operator′s hands hand and effect of protective gloves in real condition, based on International Standard Organization 5349 standard

Directory of Open Access Journals (Sweden)

Farhad Forouharmajd

2016-01-01

Full Text Available Aims: The objective of this research was an evaluation of hand-held tools vibration acceleration such as circular saw and drill transmitted to operator′s and also to determine the role of glove in vibration reduction of those tools. Materials and Methods: In this study, Bruel and Kjaer Vibration meter with a model of 2231 and its analyzer, 2522, along three types of gloves have been used. Accelerometer transducer installed according to International Standard Organization (ISO 5349:1-2 standards in the case of the operator handles the hand-held tool. In next step, the transducer was placed inside the glove. Results: The results show the most accelerated vibration in axis Y for circular saw while working on Plexiglas. All of the used gloves show a reduction of vibration transmission from tools to hands. Glove of C grouped had a reduction of vibration less than two other groups. Conclusion: Based on ISO 5349-1, 10% of workers who are working with circular saw and drill without using glove will be affiliated to white finger after about 7-12 years. As a whole, the results showed that the anti-vibration gloves should be tested in real conditions before using them.

A Raman spectroscopic study of thermally treated glushinskite--the natural magnesium oxalate dihydrate.

Science.gov (United States)

Frost, Ray L; Adebajo, Moses; Weier, Matt L

2004-02-01

Raman spectroscopy has been used to study the thermal transformations of natural magnesium oxalate dihydrate known in mineralogy as glushinskite. The data obtained by Raman spectroscopy was supplemented with that of infrared emission spectroscopy. The vibrational spectroscopic data was complimented with high resolution thermogravimetric analysis combined with evolved gas mass spectrometry. TG-MS identified two mass loss steps at 146 and 397 degrees C. In the first mass loss step water is evolved only, in the second step carbon dioxide is evolved. The combination of Raman microscopy and a thermal stage clearly identifies the changes in the molecular structure with thermal treatment. Glushinskite is the dihydrate phase in the temperature range up to the pre-dehydration temperature of 146 degrees C. Above 397 degrees C, magnesium oxide is formed. Infrared emission spectroscopy shows that this mineral decomposes at around 400 degrees C. Changes in the position and intensity of the CO and CC stretching vibrations in the Raman spectra indicate the temperature range at which these phase changes occur.
Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis.

Science.gov (United States)

Tao, Yunwen; Tian, Chuan; Verma, Niraj; Zou, Wenli; Wang, Chao; Cremer, Dieter; Kraka, Elfi

2018-05-08

Normal vibrational modes are generally delocalized over the molecular system, which makes it difficult to assign certain vibrations to specific fragments or functional groups. We introduce a new approach, the Generalized Subsystem Vibrational Analysis (GSVA), to extract the intrinsic fragmental vibrations of any fragment/subsystem from the whole system via the evaluation of the corresponding effective Hessian matrix. The retention of the curvature information with regard to the potential energy surface for the effective Hessian matrix endows our approach with a concrete physical basis and enables the normal vibrational modes of different molecular systems to be legitimately comparable. Furthermore, the intrinsic fragmental vibrations act as a new link between the Konkoli-Cremer local vibrational modes and the normal vibrational modes.
Active Suppression of Drilling System Vibrations For Deep Drilling

Energy Technology Data Exchange (ETDEWEB)

Raymond, David W.; Blankenship, Douglas A.; Buerger, Stephen; Mesh, Mikhail; Radigan, William Thomas; Su, Jiann-Cherng

2015-10-01

The dynamic stability of deep drillstrings is challenged by an inability to impart controllability with ever-changing conditions introduced by geology, depth, structural dynamic properties and operating conditions. A multi-organizational LDRD project team at Sandia National Laboratories successfully demonstrated advanced technologies for mitigating drillstring vibrations to improve the reliability of drilling systems used for construction of deep, high-value wells. Using computational modeling and dynamic substructuring techniques, the benefit of controllable actuators at discrete locations in the drillstring is determined. Prototype downhole tools were developed and evaluated in laboratory test fixtures simulating the structural dynamic response of a deep drillstring. A laboratory-based drilling applicability demonstration was conducted to demonstrate the benefit available from deployment of an autonomous, downhole tool with self-actuation capabilities in response to the dynamic response of the host drillstring. A concept is presented for a prototype drilling tool based upon the technical advances. The technology described herein is the subject of U.S. Patent Application No. 62219481, entitled "DRILLING SYSTEM VIBRATION SUPPRESSION SYSTEMS AND METHODS", filed September 16, 2015.
Vibrational properties of epitaxial silicene layers on (1 1 1) Ag

International Nuclear Information System (INIS)

Scalise, E.; Cinquanta, E.; Houssa, M.; Broek, B. van den; Chiappe, D.; Grazianetti, C.; Pourtois, G.; Ealet, B.; Molle, A.; Fanciulli, M.; Afanas’ev, V.V.; Stesmans, A.

2014-01-01

The electronic and vibrational properties of three different reconstructions of silicene on Ag(1 1 1) are calculated and compared to experimental results. The 2D epitaxial silicon layers, namely the (4 × 4), (√13 × √13) and (2√3 × 2√3) phases, exhibit different electronic and vibrational properties. Few peaks in the experimental Raman spectrum are identified and attributed to the vibrational modes of the silicene layers. The position and behavior of the Raman peaks with respect to the excitation energy are shown to be a fundamental tool to investigate and discern different phases of silicene on Ag(1 1 1).
Vibrational properties of epitaxial silicene layers on (1 1 1) Ag

Energy Technology Data Exchange (ETDEWEB)

Scalise, E., E-mail: emilio.scalise@fys.kuleuven.be [Semiconductor Physics Laboratory, Department of Physics and Astronomy, University of Leuven, Celestijnenlaan 200 D, B-3001 Leuven (Belgium); Cinquanta, E. [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza (MB) (Italy); Houssa, M.; Broek, B. van den [Semiconductor Physics Laboratory, Department of Physics and Astronomy, University of Leuven, Celestijnenlaan 200 D, B-3001 Leuven (Belgium); Chiappe, D. [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza (MB) (Italy); Grazianetti, C. [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza (MB) (Italy); Aix-Marseille University, CNRS-CINaM, Campus de Luminy, Case 913, 13288 Marseille Cedex 09 (France); Pourtois, G. [IMEC, 75 Kapeldreef, B-3001 Leuven (Belgium); Department of Chemistry, Plasmant Research Group, University of Antwerp, B-2610 Wilrijk-Antwerp (Belgium); Ealet, B. [Aix-Marseille University, CNRS-CINaM, Campus de Luminy, Case 913, 13288 Marseille Cedex 09 (France); Molle, A. [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza (MB) (Italy); Fanciulli, M. [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza (MB) (Italy); Dipartimento di Scienza dei Materiali, Università degli Studi di Milano Bicocca, via R. Cozzi 53, I-20126 Milano (MI) (Italy); Afanas’ev, V.V.; Stesmans, A. [Semiconductor Physics Laboratory, Department of Physics and Astronomy, University of Leuven, Celestijnenlaan 200 D, B-3001 Leuven (Belgium)

2014-02-01

The electronic and vibrational properties of three different reconstructions of silicene on Ag(1 1 1) are calculated and compared to experimental results. The 2D epitaxial silicon layers, namely the (4 × 4), (√13 × √13) and (2√3 × 2√3) phases, exhibit different electronic and vibrational properties. Few peaks in the experimental Raman spectrum are identified and attributed to the vibrational modes of the silicene layers. The position and behavior of the Raman peaks with respect to the excitation energy are shown to be a fundamental tool to investigate and discern different phases of silicene on Ag(1 1 1).
Potential energy curves and spectroscopic properties of X2Σ+ and A2Π states of 13C14N

International Nuclear Information System (INIS)

Liao Jian-Wen; Yang Chuan-Lu

2014-01-01

The potential energy curves (PECs) of X 2 Σ + and A 2 Π states of the CN molecule have been calculated with the multi-reference configuration interaction method and the aug-cc-pwCV5Z basis set. Based on the PECs, all of the vibrational and rotational levels of the 13 C 14 N molecule are obtained by solving the Schrödinger equation of the molecular nuclear motion. The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule. (atomic and molecular physics)
Molecular dynamics simulation of subnanometric tool-workpiece contact on a force sensor-integrated fast tool servo for ultra-precision microcutting

International Nuclear Information System (INIS)

Cai, Yindi; Chen, Yuan-Liu; Shimizu, Yuki; Ito, So; Gao, Wei; Zhang, Liangchi

2016-01-01

Highlights: • Subnanometric contact between a diamond tool and a copper workpiece surface is investigated by MD simulation. • A multi-relaxation time technique is proposed to eliminate the influence of the atom vibrations. • The accuracy of the elastic-plastic transition contact depth estimation is improved by observing the residual defects. • The simulation results are beneficial for optimization of the next-generation microcutting instruments. - Abstract: This paper investigates the contact characteristics between a copper workpiece and a diamond tool in a force sensor-integrated fast tool servo (FS-FTS) for single point diamond microcutting and in-process measurement of ultra-precision surface forms of the workpiece. Molecular dynamics (MD) simulations are carried out to identify the subnanometric elastic-plastic transition contact depth, at which the plastic deformation in the workpiece is initiated. This critical depth can be used to optimize the FS-FTS as well as the cutting/measurement process. It is clarified that the vibrations of the copper atoms in the MD model have a great influence on the subnanometric MD simulation results. A multi-relaxation time method is then proposed to reduce the influence of the atom vibrations based on the fact that the dominant vibration component has a certain period determined by the size of the MD model. It is also identified that for a subnanometric contact depth, the position of the tool tip for the contact force to be zero during the retracting operation of the tool does not correspond to the final depth of the permanent contact impression on the workpiece surface. The accuracy for identification of the transition contact depth is then improved by observing the residual defects on the workpiece surface after the tool retracting.
FEM Updating of Tall Buildings using Ambient Vibration Data

DEFF Research Database (Denmark)

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

2005-01-01

Ambient vibration testing is the most economical non-destructive testing method to acquire vibration data from large civil engineering structures. The purpose of this paper is to demonstrate how ambient vibration Modal Identification techniques can be effectively used with Model Updating tools...... to develop reliable finite element models of large civil engineering structures. A fifteen story and a forty-eight story reinforced concrete buildings are used as case studies for this purpose. The dynamic characteristics of interest for this study were the first few lateral and torsional natural frequencies...... the information provided in the design documentation of the building. Different parameters of the model were then modified using an automated procedure to improve the correlation between measured and calculated modal parameters. Careful attention was placed to the selection of the parameters to be modified...
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.
Eulerian frequency analysis of structural vibrations from high-speed video

International Nuclear Information System (INIS)

Venanzoni, Andrea; De Ryck, Laurent; Cuenca, Jacques

2016-01-01

An approach for the analysis of the frequency content of structural vibrations from high-speed video recordings is proposed. The techniques and tools proposed rely on an Eulerian approach, that is, using the time history of pixels independently to analyse structural motion, as opposed to Lagrangian approaches, where the motion of the structure is tracked in time. The starting point is an existing Eulerian motion magnification method, which consists in decomposing the video frames into a set of spatial scales through a so-called Laplacian pyramid [1]. Each scale — or level — can be amplified independently to reconstruct a magnified motion of the observed structure. The approach proposed here provides two analysis tools or pre-amplification steps. The first tool provides a representation of the global frequency content of a video per pyramid level. This may be further enhanced by applying an angular filter in the spatial frequency domain to each frame of the video before the Laplacian pyramid decomposition, which allows for the identification of the frequency content of the structural vibrations in a particular direction of space. This proposed tool complements the existing Eulerian magnification method by amplifying selectively the levels containing relevant motion information with respect to their frequency content. This magnifies the displacement while limiting the noise contribution. The second tool is a holographic representation of the frequency content of a vibrating structure, yielding a map of the predominant frequency components across the structure. In contrast to the global frequency content representation of the video, this tool provides a local analysis of the periodic gray scale intensity changes of the frame in order to identify the vibrating parts of the structure and their main frequencies. Validation cases are provided and the advantages and limits of the approaches are discussed. The first validation case consists of the frequency content
Ethylenediammonium dication: H-bonded complexes with terephthalate, chloroacetate, phosphite, selenite and sulfamate anions. Detailed vibrational spectroscopic and theoretical studies of ethylenediammonium terephthalate

Science.gov (United States)

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

Science.gov (United States)

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

2013-01-01

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

Science.gov (United States)

Osada, Takashi; Endo, Youichi; Kanazawa, Chikara; Ota, Masanori; Maeno, Kazuo

2009-02-01

The hypervelocity strong shock waves are generated, when the space vehicles reenter the atmosphere from space. Behind the shock wave radiative and non-equilibrium flow is generated in front of the surface of the space vehicle. Many studies have been reported to investigate the phenomena for the aerospace exploit and reentry. The research information and data on the high temperature flows have been available to the rational heatproof design of the space vehicles. Recent development of measurement techniques with laser systems and photo-electronics now enables us to investigate the hypervelocity phenomena with greatly advanced accuracy. In this research strong shock waves are generated in low-density gas to simulate the reentry range gas flow with a free-piston double-diaphragm shock tube, and CARS (Coherent Anti-stokes Raman Spectroscopy) measurement method is applied to the hypervelocity flows behind the shock waves, where spectral signals of high space/time resolution are acquired. The CARS system consists of YAG and dye lasers, a spectroscope, and a CCD camera system. We obtain the CARS signal spectrum data by this special time-resolving experiment, and the vibrational and rotational temperatures of N2 are determined by fitting between the experimental spectroscopic profile data and theoretically estimated spectroscopic data.
Nonlinear CARS measurement of nitrogen vibrational and rotational temperatures behind hypervelocity strong shock wave

Energy Technology Data Exchange (ETDEWEB)

Osada, Takashi; Endo, Youichi [Graduate Student, Chiba University 1-33 Yayoi, Inage, Chiba, 263-8522 (Japan); Kanazawa, Chikara [Undergraduate, Chiba University 1-33 Yayoi, Inage, Chiba, 63-8522 (Japan); Ota, Masanori; Maeno, Kazuo, E-mail: maeno@faculty.chiba-u.j [Graduate School of Engineering, Chiba University 1-33 Yayoi, Inage, Chiba, 263-8522 (Japan)

2009-02-01

The hypervelocity strong shock waves are generated, when the space vehicles reenter the atmosphere from space. Behind the shock wave radiative and non-equilibrium flow is generated in front of the surface of the space vehicle. Many studies have been reported to investigate the phenomena for the aerospace exploit and reentry. The research information and data on the high temperature flows have been available to the rational heatproof design of the space vehicles. Recent development of measurement techniques with laser systems and photo-electronics now enables us to investigate the hypervelocity phenomena with greatly advanced accuracy. In this research strong shock waves are generated in low-density gas to simulate the reentry range gas flow with a free-piston double-diaphragm shock tube, and CARS (Coherent Anti-stokes Raman Spectroscopy) measurement method is applied to the hypervelocity flows behind the shock waves, where spectral signals of high space/time resolution are acquired. The CARS system consists of YAG and dye lasers, a spectroscope, and a CCD camera system. We obtain the CARS signal spectrum data by this special time-resolving experiment, and the vibrational and rotational temperatures of N{sub 2} are determined by fitting between the experimental spectroscopic profile data and theoretically estimated spectroscopic data.
Nonlinear CARS measurement of nitrogen vibrational and rotational temperatures behind hypervelocity strong shock wave

International Nuclear Information System (INIS)

Osada, Takashi; Endo, Youichi; Kanazawa, Chikara; Ota, Masanori; Maeno, Kazuo

2009-01-01

The hypervelocity strong shock waves are generated, when the space vehicles reenter the atmosphere from space. Behind the shock wave radiative and non-equilibrium flow is generated in front of the surface of the space vehicle. Many studies have been reported to investigate the phenomena for the aerospace exploit and reentry. The research information and data on the high temperature flows have been available to the rational heatproof design of the space vehicles. Recent development of measurement techniques with laser systems and photo-electronics now enables us to investigate the hypervelocity phenomena with greatly advanced accuracy. In this research strong shock waves are generated in low-density gas to simulate the reentry range gas flow with a free-piston double-diaphragm shock tube, and CARS (Coherent Anti-stokes Raman Spectroscopy) measurement method is applied to the hypervelocity flows behind the shock waves, where spectral signals of high space/time resolution are acquired. The CARS system consists of YAG and dye lasers, a spectroscope, and a CCD camera system. We obtain the CARS signal spectrum data by this special time-resolving experiment, and the vibrational and rotational temperatures of N 2 are determined by fitting between the experimental spectroscopic profile data and theoretically estimated spectroscopic data.
Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate

Science.gov (United States)

Suresh, D. M.; Amalanathan, M.; Hubert Joe, I.; Bena Jothy, V.; Diao, Yun-Peng

2014-09-01

The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data. The detailed interpretation of the vibrational spectra has been carried out by using VEDA program. The hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The simulated FT-IR and FT-Raman spectra satisfactorily coincide with the experimental spectra. The PES and charge analysis have been made. The molecular docking was done to identify the binding energy and the Hydrogen bonding with the cancer protein molecule.
Structural, vibrational spectroscopic and nonlinear optical activity studies on 2-hydroxy- 3, 5-dinitropyridine: A DFT approach

Science.gov (United States)

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.
Raynaud′s phenomenon among men and women with noise-induced hearing loss in relation to vibration exposure

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Hans Pettersson

2014-01-01

Full Text Available Raynaud′s phenomenon is characterized by constriction in blood supply to the fingers causing finger blanching, of white fingers (WF and is triggered by cold. Earlier studies found that workers using vibrating hand-held tools and who had vibration-induced white fingers (VWF had an increased risk for hearing loss compared with workers without VWF. This study examined the occurrence of Raynaud′s phenomenon among men and women with noise-induced hearing loss in relation to vibration exposure. All 342 participants had a confirmed noise-induced hearing loss medico legally accepted as work-related by AFA Insurance. Each subject answered a questionnaire concerning their health status and the kinds of exposures they had at the time when their hearing loss was first discovered. The questionnaire covered types of exposures, discomforts in the hands or fingers, diseases and medications affecting the blood circulation, the use of alcohol and tobacco and for women, the use of hormones and whether they had been pregnant. The participation rate was 41% (n = 133 with 38% (n = 94 for men and 50% (n = 39 for women. 84 men and 36 women specified if they had Raynaud′s phenomenon and also if they had used hand-held vibrating machines. Nearly 41% of them had used hand-held vibrating machines and 18% had used vibrating machines at least 2 h each workday. There were 23 men/6 women with Raynaud′s phenomenon. 37% reported WF among those participants who were exposed to hand-arm vibration (HAV and 15% among those not exposed to HAV. Among the participants with hearing loss with daily use of vibrating hand-held tools more than twice as many reports WF compared with participants that did not use vibrating hand-held tools. This could be interpreted as Raynaud′s phenomenon could be associated with an increased risk for noise-induced hearing loss. However, the low participation rate limits the generalization of the results from this study.
Vibrational, NMR and UV-visible spectroscopic investigation and NLO studies on benzaldehyde thiosemicarbazone using computational calculations

Science.gov (United States)

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.
Simulation of nonlinear random vibrations using artificial neural networks

Energy Technology Data Exchange (ETDEWEB)

Paez, T.L.; Tucker, S.; O`Gorman, C.

1997-02-01

The simulation of mechanical system random vibrations is important in structural dynamics, but it is particularly difficult when the system under consideration is nonlinear. Artificial neural networks provide a useful tool for the modeling of nonlinear systems, however, such modeling may be inefficient or insufficiently accurate when the system under consideration is complex. This paper shows that there are several transformations that can be used to uncouple and simplify the components of motion of a complex nonlinear system, thereby making its modeling and random vibration simulation, via component modeling with artificial neural networks, a much simpler problem. A numerical example is presented.

Vibration control, machine diagnostics

International Nuclear Information System (INIS)

1990-01-01

Changing vibrations announce damage in the form of wear or cracks on components of, e.g., engine rotors, pumps, power plant turbo sets, rounding-up tools, or marine diesel engines. Therefore, machine diagnostics use frequency analyses, system tests, trend analyses as well as expert systems to localize or estimate the causes of these damages and malfunctions. Data acquisistion, including not only sensors, but also reliable and redundant data processing systems and analyzing systems, play an important role. The lectures pertaining to the data base are covered in detail. (DG) [de
Statistical Analysis of Deep Drilling Process Conditions Using Vibrations and Force Signals

Directory of Open Access Journals (Sweden)

Syafiq Hazwan

2016-01-01

Full Text Available Cooling systems is a key point for hot forming process of Ultra High Strength Steels (UHSS. Normally, cooling systems is made using deep drilling technique. Although deep twist drill is better than other drilling techniques in term of higher productivity however its main problem is premature tool breakage, which affects the production quality. In this paper, analysis of deep twist drill process parameters such as cutting speed, feed rate and depth of cut by using statistical analysis to identify the tool condition is presented. The comparisons between different two tool geometries are also studied. Measured data from vibrations and force sensors are being analyzed through several statistical parameters such as root mean square (RMS, mean, kurtosis, standard deviation and skewness. Result found that kurtosis and skewness value are the most appropriate parameters to represent the deep twist drill tool conditions behaviors from vibrations and forces data. The condition of the deep twist drill process been classified according to good, blunt and fracture. It also found that the different tool geometry parameters affect the performance of the tool drill. It believe the results of this study are useful in determining the suitable analysis method to be used for developing online tool condition monitoring system to identify the tertiary tool life stage and helps to avoid mature of tool fracture during drilling process.
HITRAN Application Programming Interface (HAPI): A comprehensive approach to working with spectroscopic data

International Nuclear Information System (INIS)

Kochanov, R.V.; Gordon, I.E.; Rothman, L.S.; Wcisło, P.; Hill, C.; Wilzewski, J.S.

2016-01-01

The HITRAN Application Programming Interface (HAPI) is presented. HAPI is a free Python library, which extends the capabilities of the HITRANonline interface ( (www.hitran.org)) and can be used to filter and process the structured spectroscopic data. HAPI incorporates a set of tools for spectra simulation accounting for the temperature, pressure, optical path length, and instrument properties. HAPI is aimed to facilitate the spectroscopic data analysis and the spectra simulation based on the line-by-line data, such as from the HITRAN database [JQSRT (2013) 130, 4–50], allowing the usage of the non-Voigt line profile parameters, custom temperature and pressure dependences, and partition sums. The HAPI functions allow the user to control the spectra simulation and data filtering process via a set of the function parameters. HAPI can be obtained at its homepage (www.hitran.org/hapi). - Highlights: • HAPI extends the HITRANonline portal and provides an access to the HITRAN data. • Free, flexible, and portable Python library for working with the spectroscopic data. • Incorporates functions for querying, filtering and processing the spectroscopic data. • Provides functionality for single-layer spectra simulation. • Can be used in the radiative transfer codes, spectroscopic data validation, etc.
The qualitative assessment of pneumatic actuators operation in terms of vibration criteria

Science.gov (United States)

Hetmanczyk, M. P.; Michalski, P.

2015-11-01

The work quality of pneumatic actuators can be assessed in terms of multiple criteria. In the case of complex systems with pneumatic actuators retained at end positions (with occurrence of piston impact in cylinder covers) the vibration criteria constitute the most reliable indicators. The paper presents an impact assessment on the operating condition of the rodless pneumatic cylinder regarding to selected vibrational symptoms. On the basis of performed analysis the authors had shown meaningful premises allowing an evaluation of the performance and tuning of end position damping piston movement with usage the most common diagnostic tools (portable vibration analyzers). The presented method is useful in tuning of parameters in industrial conditions.
Vibration mixer

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.
Spectroscopic investigations on oxidized multi-walled carbon nanotubes

Energy Technology Data Exchange (ETDEWEB)

Anandhi, C. M. S.; Premkumar, S.; Asath, R. Mohamed; Mathavan, T.; Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com [Department of Physics, N.M.S.S.V.N. College, Madurai-625 019, Tamil Nadu (India)

2016-05-06

The pristine multi-walled carbon nanotubes (MWCNTs) were oxidized by the ultrasonication process. The oxidized MWCNTs were characterized by the X-ray diffraction (XRD), ultraviolet–visible (UV-Vis) and Fourier transform -Raman (FT-Raman) spectroscopic techniques. The XRD analysis confirms that the oxidized MWCNTs exist in a hexagonal structure and the sharp XRD peak corresponds to the (002) Bragg’s reflection plane, which indicates that the MWCNTs have higher crystalline nature. The UV-Vis analysis confirms that the MWCNTs functionalized with the carboxylic acid. The red shift was observed corresponds to the D band in the Raman spectrum, which reveals that the reduced disordered graphitic structure of oxidized MWCNTs. The strong Raman peak was observed at 2563 cm{sup -1} corresponds to the overtone of the D band, which is the characteristic vibrational mode of oxidized MWCNTs. The carboxylic acid functionalization of MWCNTs enhances the dispersibility, which paves the way for potential applications in the field of biosensors and targeted drug delivery.
Intrinsic chirality and prochirality at Air/R-(+)- and S-(-)-limonene interfaces: spectral signatures with interference chiral sum-frequency generation vibrational spectroscopy.

Science.gov (United States)

Fu, Li; Zhang, Yun; Wei, Zhe-Hao; Wang, Hong-Fei

2014-09-01

We report in this work detailed measurements of the chiral and achiral sum-frequency vibrational spectra in the C-H stretching vibration region (2800-3050 cm(-1)) of the air/liquid interfaces of R-(+)-limonene and S-(-)-limonene, using the recently developed high-resolution broadband sum-frequency generation vibrational spectroscopy (HR-BB-SFG-VS). The achiral SFG spectra of R-limonene and S-limonene, as well as the RS racemic mixture (50/50 equal amount mixture), show that the corresponding molecular groups of the R and S enantiomers are with the same interfacial orientations. The interference chiral SFG spectra of the limonene enantiomers exhibit a spectral signature from the chiral response of the Cα-H stretching mode, and a spectral signature from the prochiral response of the CH(2) asymmetric stretching mode, respectively. The chiral spectral feature of the Cα-H stretching mode changes sign from R-(+)-limonene to S-(-)-limonene surfaces, and disappears for the RS racemic mixture surface. While the prochiral spectral feature of the CH(2) asymmetric stretching mode is the same for R-(+)-limonene and S-(-)-limonene surfaces, and also surprisingly remains the same for the RS racemic mixture surface. Therefore, the structures of the R-(+)-limonene and the S-(-)-limonene at the liquid interfaces are nevertheless not mirror images to each other, even though the corresponding groups have the same tilt angle from the interfacial normal, i.e., the R-(+)-limonene and the S-(-)-limonene at the surface are diastereomeric instead of enantiomeric. These results provide detailed information in understanding the structure and chirality of molecular interfaces and demonstrate the sensitivity and potential of SFG-VS as a unique spectroscopic tool for chirality characterization and chiral recognition at the molecular interface. © 2014 Wiley Periodicals, Inc.
Optical fiber grating vibration sensor for vibration monitoring of hydraulic pump

Science.gov (United States)

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

2017-06-01

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

Science.gov (United States)

Barbini, L.; Eltabach, M.; Hillis, A. J.; du Bois, J. L.

2018-03-01

In rotating machine diagnosis different spectral tools are used to analyse vibration signals. Despite the good diagnostic performance such tools are usually refined, computationally complex to implement and require oversight of an expert user. This paper introduces an intuitive and easy to implement method for vibration analysis: amplitude cyclic frequency decomposition. This method firstly separates vibration signals accordingly to their spectral amplitudes and secondly uses the squared envelope spectrum to reveal the presence of cyclostationarity in each amplitude level. The intuitive idea is that in a rotating machine different components contribute vibrations at different amplitudes, for instance defective bearings contribute a very weak signal in contrast to gears. This paper also introduces a new quantity, the decomposition squared envelope spectrum, which enables separation between the components of a rotating machine. The amplitude cyclic frequency decomposition and the decomposition squared envelope spectrum are tested on real word signals, both at stationary and varying speeds, using data from a wind turbine gearbox and an aircraft engine. In addition a benchmark comparison to the spectral correlation method is presented.
Spectroscopic study of Alzheimer's amyloid fibrils using terahertz time domain spectroscopy

Energy Technology Data Exchange (ETDEWEB)

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

2008-11-15

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

Science.gov (United States)

Noguchi, Naoki; Okuchi, Takuo

2016-12-01

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

International Nuclear Information System (INIS)

Wang Peigong; Meng Qingfeng; Zhao Jian; Li Junjie; Wang Xiufeng

2011-01-01

Condition monitoring and predicting of CNC machine tools are investigated in this paper. Considering the CNC machine tools are often small numbers of samples, a condition predicting method for CNC machine tools based on support vector machines (SVMs) is proposed, then one-step and multi-step condition prediction models are constructed. The support vector machines prediction models are used to predict the trends of working condition of a certain type of CNC worm wheel and gear grinding machine by applying sequence data of vibration signal, which is collected during machine processing. And the relationship between different eigenvalue in CNC vibration signal and machining quality is discussed. The test result shows that the trend of vibration signal Peak-to-peak value in surface normal direction is most relevant to the trend of surface roughness value. In trends prediction of working condition, support vector machine has higher prediction accuracy both in the short term ('One-step') and long term (multi-step) prediction compared to autoregressive (AR) model and the RBF neural network. Experimental results show that it is feasible to apply support vector machine to CNC machine tool condition prediction.
Magnetic suspension motorized spindle-cutting system dynamics analysis and vibration control review

Directory of Open Access Journals (Sweden)

Xiaoli QIAO

2016-10-01

Full Text Available The performance of high-speed spindle directly determines the development of high-end machine tools. The cutting system's dynamic characteristics and vibration control effect are inseparable with the performance of the spindle,which influence each other, synergistic effect together the cutting efficiency, the surface quality of the workpiece and tool life in machining process. So, the review status on magnetic suspension motorized spindle, magnetic suspension bearing-flexible rotor system dynamics modeling theory and status of active control technology of flexible magnetic suspension motorized spindle rotor vibration are studied, and the problems which present in the magnetic suspension flexible motorized spindle rotor systems are refined, and the development trend of magnetic levitation motorized spindle and the application prospect is forecasted.
Building Modern Vibration Diagnostics Systems Based on the Frequency-Time Transformations of A Measured Signal

Directory of Open Access Journals (Sweden)

Yasoveev Vasikh

2016-01-01

Full Text Available Basic methods of analysis of vibration transducers signals were reviewed. Continuous wavelet transform, being a time-frequency transform, was found to be an advanced mathematical tool for analysis of vibration signals. Experimental studies revealed obvious changes in the continuous wavelet transform spectrum depending on the existing defects. A method for detection and identification of technological violations based on the analysis of CWT spectrum components and normalized correlation coefficient was suggested. In accordance with the suggested method software for vibration diagnostics was developed.
Theory of vibration protection

CERN Document Server

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...
Vibration of machine

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.
Energy Expenditure and Substrate Oxidation in Response to Side-Alternating Whole Body Vibration across Three Commonly-Used Vibration Frequencies.

Directory of Open Access Journals (Sweden)

Elie-Jacques Fares

Full Text Available There is increasing recognition about the importance of enhancing energy expenditure (EE for weight control through increases in low-intensity physical activities comparable with daily life (1.5-4 METS. Whole-body vibration (WBV increases EE modestly and could present both a useful adjuvant for obesity management and tool for metabolic phenotyping. However, it is unclear whether a "dose-response" exists between commonly-used vibration frequencies (VF and EE, nor if WBV influences respiratory quotient (RQ, and hence substrate oxidation. We aimed to investigate the EE-VF and RQ-VF relationships across three different frequencies (30, 40, and 50Hz.EE and RQ were measured in 8 healthy young adults by indirect calorimetry at rest, and subsequently during side-alternating WBV at one of 3 VFs (30, 40, and 50 Hz. Each frequency was assessed over 5 cycles of intermittent WBV (30s vibration/30s rest, separated by 5 min seated rest. During the WBV participants stood on the platform with knees flexed sufficiently to maintain comfort, prevent transmission of vibration to the upper body, and minimise voluntary physical exertion. Repeatability was assessed across 3 separate days in a subset of 4 individuals. In order to assess any sequence/habituation effect, an additional group of 6 men underwent 5 cycles of intermittent WBV (30s vibration/30s rest at 40 Hz, separated by 5 min seated rest.Side-alternating WBV increased EE relative to standing, non-vibration levels (+36%, p<0.001. However, no differences in EE were observed across VFs. Similarly, no effect of VF on RQ was found, nor did WBV alter RQ relative to standing without vibration.No relationship could be demonstrated between EE and VF in the range of 30-50Hz, and substrate oxidation did not change in response to WBV. Furthermore, the thermogenic effect of intermittent WBV, whilst robust, was quantitatively small (<2 METS.
MRCI study on the spectroscopic parameters, transition dipole moments and transition probabilities of 16 low-lying states of the BeB radical

Science.gov (United States)

Zhou, Dan; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

2018-03-01

In this work, we calculate the potential energy curves of 16 Λ-S and 36 Ω states of beryllium boride (BeB) radical using the complete active space self-consistent field method, followed by the valence internally contracted multireference configuration interaction approach with Davidson correction. The 16 Λ-S states are the X2Π, A2Σ+, B2Π, C2Δ, D2Ʃ-, E2Σ+, G2Π, I2Σ+, a4Σ-, b4Π, c4Σ-, d4Δ, e4Σ+, g4Π, h4Π, and 24Σ+, which are obtained from the first three dissociation channels of the BeB radical. The Ω states are obtained from the Λ-S states. Of the Λ-S states, the G2Π, I2Σ+, and h4Π states exhibit double well curves. The G2Π, b4Π, and g4Π states are inverted with the spin-orbit coupling effect included. The d4Δ, e4Σ+, and g4Π states as well as the second well of the h4Π state are very weakly bound. Avoided crossings exist between the G2Π and H2Π states, the A2Σ+ and E2Σ+ states, the c4Σ- and f4Σ- states, the g4Π and h4Π states, the I2Σ+ and 42Σ+ states, as well as the 24Σ+ and 34Σ+ states. To improve the quality of the potential energy curves, core-valence correlation and scalar relativistic corrections, as well as the extrapolation of the potential energies to the complete basis set limit, are included. The transition dipole moments are computed. Spectroscopic parameters and vibrational levels are determined along with Franck-Condon factors, Einstein coefficients, and radiative lifetimes of many electronic transitions. The transition probabilities are evaluated. The spin-orbit coupling effect on the spectroscopic parameters and vibrational levels is discussed. The spectroscopic parameters, vibrational levels, and transition probabilities reported in this paper can be considered very reliable and can be employed to predict these states in an appropriate spectroscopy experiment.
Investigation into high-frequency-vibration assisted micro-blanking of pure copper foils

Directory of Open Access Journals (Sweden)

Wang Chunju

2015-01-01

Full Text Available The difficulties encountered during the manufacture of microparts are often associated with size effects relating to material, process and tooling. Utilizing acoustoplastic softening, achieved through a high-frequency vibration assisted micro-blanking process, was introduced to improve the surface finish in micro-blanking. A frequency of 1.0 kHz was chosen to activate the longitudinal vibration mode of the horn tip, using a piezoelectric actuator. A square hole with dimensions of 0.5 mm × 0.5 mm was made, successfully, from a commercial rolled T2 copper foil with 100 μm in thickness. It was found that the maximum blanking force could be reduced by 5% through utilizing the high-frequency vibration. Proportion of the smooth, burnished area in the cut cross-section increases with an increase of the plasticity to fracture, under the high-frequency vibration, which suggests that the vibration introduced is helpful for inhibiting evolution of the crack due to its acoustoplastic softening effect. During blanking, roughness of the burnished surface could be reduced by increasing the vibration amplitude of the punch, which played a role as surface polishing. The results obtained suggest that the high-frequency vibration can be adopted in micro-blanking in order to improve quality of the microparts.
Exciton–vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates

International Nuclear Information System (INIS)

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

2015-01-01

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

Spectroscopic methods for detection of impurities in water

Science.gov (United States)

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

Science.gov (United States)

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

2015-05-01

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

Science.gov (United States)

Rolke, Roman; Rolke, Silke; Vogt, Thomas; Birklein, Frank; Geber, Christian; Treede, Rolf-Detlef; Letzel, Stephan; Voelter-Mahlknecht, Susanne

2013-08-01

Workers exposed to vibrating tools may develop hand-arm vibration syndrome (HAVS). We assessed the somatosensory phenotype using quantitative sensory testing (QST) in comparison to electrophysiology to characterize (1) the most sensitive QST parameter for detecting sensory loss, (2) the correlation of QST and electrophysiology, and (3) the frequency of a carpal tunnel syndrome (CTS) in HAVS. QST, cold provocation tests, fine motor skills, and median nerve neurography were used. QST included thermal and mechanical detection and pain thresholds. Thirty-two patients were examined (54 ± 11 years, 91% men) at the more affected hand compared to 16 matched controls. Vibration detection threshold was the most sensitive parameter to detect sensory loss that was more pronounced in the sensitivity range of Pacinian (150 Hz, x12) than Meissner's corpuscles (20 Hz, x3). QST (84% abnormal) was more sensitive to detect neural dysfunction than conventional electrophysiology (37% abnormal). Motor (34%) and sensory neurography (25%) were abnormal in HAVS. CTS frequency was not increased (9.4%). Findings are consistent with a mechanically-induced, distally pronounced motor and sensory neuropathy independent of CTS. HAVS involves a neuropathy predominantly affecting large fibers with a sensory damage related to resonance frequencies of vibrating tools. Copyright © 2013 International Federation of Clinical Neurophysiology. Published by Elsevier Ireland Ltd. All rights reserved.
Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO-LUMO of midodrine by using density functional methods.

Science.gov (United States)

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.
Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

Directory of Open Access Journals (Sweden)

David M. Benoit

2011-08-01

Full Text Available We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation of the vibrational self-consistent field approach and its correlation corrections. We show that our approach is both robust, accurate and can be easily deployed on computational grids in order to provide an efficient computational tool. We also present results on the vibrational spectrum of hydrogen fluoride on pyrene, on the thiophene molecule in the gas phase, and on small neutral gold clusters.
Process Damping and Cutting Tool Geometry in Machining

Science.gov (United States)

Taylor, C. M.; Sims, N. D.; Turner, S.

2011-12-01

Regenerative vibration, or chatter, limits the performance of machining processes. Consequences of chatter include tool wear and poor machined surface finish. Process damping by tool-workpiece contact can reduce chatter effects and improve productivity. Process damping occurs when the flank (also known as the relief face) of the cutting tool makes contact with waves on the workpiece surface, created by chatter motion. Tool edge features can act to increase the damping effect. This paper examines how a tool's edge condition combines with the relief angle to affect process damping. An analytical model of cutting with chatter leads to a two-section curve describing how process damped vibration amplitude changes with surface speed for radiussed tools. The tool edge dominates the process damping effect at the lowest surface speeds, with the flank dominating at higher speeds. A similar curve is then proposed regarding tools with worn edges. Experimental data supports the notion of the two-section curve. A rule of thumb is proposed which could be useful to machine operators, regarding tool wear and process damping. The question is addressed, should a tool of a given geometry, used for a given application, be considered as sharp, radiussed or worn regarding process damping.
Process Damping and Cutting Tool Geometry in Machining

International Nuclear Information System (INIS)

Taylor, C M; Sims, N D; Turner, S

2011-01-01

Regenerative vibration, or chatter, limits the performance of machining processes. Consequences of chatter include tool wear and poor machined surface finish. Process damping by tool-workpiece contact can reduce chatter effects and improve productivity. Process damping occurs when the flank (also known as the relief face) of the cutting tool makes contact with waves on the workpiece surface, created by chatter motion. Tool edge features can act to increase the damping effect. This paper examines how a tool's edge condition combines with the relief angle to affect process damping. An analytical model of cutting with chatter leads to a two-section curve describing how process damped vibration amplitude changes with surface speed for radiussed tools. The tool edge dominates the process damping effect at the lowest surface speeds, with the flank dominating at higher speeds. A similar curve is then proposed regarding tools with worn edges. Experimental data supports the notion of the two-section curve. A rule of thumb is proposed which could be useful to machine operators, regarding tool wear and process damping. The question is addressed, should a tool of a given geometry, used for a given application, be considered as sharp, radiussed or worn regarding process damping.
Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics.

Science.gov (United States)

Spiekermann, Georg; Steele-MacInnis, Matthew; Schmidt, Christian; Jahn, Sandro

2012-04-21

Vibrational spectroscopy techniques are commonly used to probe the atomic-scale structure of silica species in aqueous solution and hydrous silica glasses. However, unequivocal assignment of individual spectroscopic features to specific vibrational modes is challenging. In this contribution, we establish a connection between experimentally observed vibrational bands and ab initio molecular dynamics (MD) of silica species in solution and in hydrous silica glass. Using the mode-projection approach, we decompose the vibrations of silica species into subspectra resulting from several fundamental structural subunits: The SiO(4) tetrahedron of symmetry T(d), the bridging oxygen (BO) Si-O-Si of symmetry C(2v), the geminal oxygen O-Si-O of symmetry C(2v), the individual Si-OH stretching, and the specific ethane-like symmetric stretching contribution of the H(6)Si(2)O(7) dimer. This allows us to study relevant vibrations of these subunits in any degree of polymerization, from the Q(0) monomer up to the fully polymerized Q(4) tetrahedra. Demonstrating the potential of this approach for supplementing the interpretation of experimental spectra, we compare the calculated frequencies to those extracted from experimental Raman spectra of hydrous silica glasses and silica species in aqueous solution. We discuss observed features such as the double-peaked contribution of the Q(2) tetrahedral symmetric stretch, the individual Si-OH stretching vibrations, the origin of the experimentally observed band at 970 cm(-1) and the ethane-like vibrational contribution of the H(6)Si(2)O(7) dimer at 870 cm(-1).
Novel acid mono azo dye compound: Synthesis, characterization, vibrational, optical and theoretical investigations of 2-[(E)-(8-hydroxyquinolin-5-yl)-diazenyl]-4,5-dimethoxybenzoic acid

Science.gov (United States)

Saçmacı, Mustafa; Çavuş, Hatice Kanbur; Arı, Hatice; Şahingöz, Recep; Özpozan, Talat

2012-11-01

Novel acid mono azo dye, 2-[(E)-(8-hydroxyquinolin-5yl)-diazenyl]-4,5-dimethoxybenzoic acid (HQD), was synthesized by coupling diazonium salt solution of 2-amino-4,5-dimethoxybenzoic acid (DMA) with 8-hydroxyquinoline (HQ). This dye was characterized by UV-vis, IR & Raman, 1H and 13C NMR spectroscopic techniques and elemental analysis. The normal coordinate analysis of HQD was also performed to assign each band in vibrational spectra. DFT (B3LYP and B3PW91) calculations were employed to optimize the geometry, to interpret NMR spectra, to calculate and to determine the stable tautomeric structure of the compound. Natural Bond Orbital (NBO) analysis was performed to investigate intramolecular interactions. The vibrational spectral data obtained from solid phase IR & Raman spectra were assigned based on the results of the theoretical calculations. UV-vis spectroscopic technique was employed to obtain the optical band gap of HQD. The analysis of the optical absorption data revealed the existence of direct and indirect transitions in the optical band gaps. The optical band gaps of HQD have been found 1.95 and 1.90 eV for direct and indirect transitions, respectively.
Anti-vibration gloves?

Science.gov (United States)

Hewitt, Sue; Dong, Ren G; Welcome, Daniel E; McDowell, Thomas W

2015-03-01

For exposure to hand-transmitted vibration (HTV), personal protective equipment is sold in the form of anti-vibration (AV) gloves, but it remains unclear how much these gloves actually reduce vibration exposure or prevent the development of hand-arm vibration syndrome in the workplace. This commentary describes some of the issues that surround the classification of AV gloves, the assessment of their effectiveness and their applicability in the workplace. The available information shows that AV gloves are unreliable as devices for controlling HTV exposures. Other means of vibration control, such as using alternative production techniques, low-vibration machinery, routine preventative maintenance regimes, and controlling exposure durations are far more likely to deliver effective vibration reductions and should be implemented. Furthermore, AV gloves may introduce some adverse effects such as increasing grip force and reducing manual dexterity. Therefore, one should balance the benefits of AV gloves and their potential adverse effects if their use is considered. © Crown copyright 2014.
Shell model and spectroscopic factors

International Nuclear Information System (INIS)

Poves, P.

2007-01-01

In these lectures, I introduce the notion of spectroscopic factor in the shell model context. A brief review is given of the present status of the large scale applications of the Interacting Shell Model. The spectroscopic factors and the spectroscopic strength are discussed for nuclei in the vicinity of magic closures and for deformed nuclei. (author)
Model Catalysis of Ammonia Synthesis ad Iron-Water Interfaces - ASum Frequency Generation Vibrational Spectroscopic Study of Solid-GasInterfaces and Anion Photoelectron Spectroscopic Study of Selected Anionclusters

Energy Technology Data Exchange (ETDEWEB)

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

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 N₂, H₂, O₂ and NH₃ that play a role in ammonia synthesis have been studied on the Fe(111) crystal surface by sum frequency generation vibrational spectroscopy using an integrated Ultra-High Vacuum (UHV)/high-pressure system. SFG spectra are presented for the dissociation intermediates, NH₂ (~3325 cm^-1) and NH (~3235 cm^-1) under high pressure of ammonia or equilibrium concentrations of reactants and products on Fe(111) surfaces. Special attention was paid to understand how potassium promotion of the iron catalyst affects the intermediates of ammonia synthesis. An Fe(111) surface promoted with 0.2 monolayers of potassium red shifts the vibrational frequencies of the reactive surface intermediates, NH and NH₂, providing evidence for weakened the nitrogen-hydrogen bonds relative to clean Fe(111). Spectral features of these surface intermediates persisted to higher temperatures for promoted iron surfaces than for clean Fe(111) surfaces implying that nitrogen-iron bonds are stronger for the promoted surface. The ratio of the NH to NH₂ signal changed for promoted surfaces in the presence of equilibrium concentrations of reactants and products. The order of adding oxygen and potassium to promoted surfaces does not alter the spectra indicating that ammonia induces surface reconstruction of the catalyst to produce the same surface morphology. When oxygen is co-adsorbed with nitrogen, hydrogen, ammonia or potassium on Fe(111), a relative phase shift of the spectra occurs as compared to the presence of adsorbates on clean iron surfaces. Water adsorption on iron was also probed using SFG vibrational spectroscopy. For both H₂O and D₂O, the only spectral feature was in the range of
Diagnostics of the Raman spectral structure of the stretching vibrations of water by means of polarization CARS

International Nuclear Information System (INIS)

Bunkin, A.F.; Maltsev, D.V.; Surskii, K.O.; Shapiro, Y.G.; Chernov, V.G.

1988-01-01

A method is proposed for decomposing into components by computer the partially resolved polarization CARS spectra of the ν OH Raman band of stretching vibrations of liquid water under various experimental conditions. The spectroscopic parameters of the ν OH band of the components at water temperatures of 5 degree C and 20 degree C are given. It is shown that single-mode-continuum models and mixed models of the structure of liquid water (in the 5--60 degree C range) contradict the results of experiments on polarization CARS
S&MPO - An information system for ozone spectroscopy on the WEB

Science.gov (United States)

Babikov, Yurii L.; Mikhailenko, Semen N.; Barbe, Alain; Tyuterev, Vladimir G.

2014-09-01

Spectroscopy and Molecular Properties of Ozone ("S&MPO") is an Internet accessible information system devoted to high resolution spectroscopy of the ozone molecule, related properties and data sources. S&MPO contains information on original spectroscopic data (line positions, line intensities, energies, transition moments, spectroscopic parameters) recovered from comprehensive analyses and modeling of experimental spectra as well as associated software for data representation written in PHP Java Script, C++ and FORTRAN. The line-by-line list of vibration-rotation transitions and other information is organized as a relational database under control of MySQL database tools. The main S&MPO goal is to provide access to all available information on vibration-rotation molecular states and transitions under extended conditions based on extrapolations of laboratory measurements using validated theoretical models. Applications for the S&MPO may include: education/training in molecular physics, radiative processes, laser physics; spectroscopic applications (analysis, Fourier transform spectroscopy, atmospheric optics, optical standards, spectroscopic atlases); applications to environment studies and atmospheric physics (remote sensing); data supply for specific databases; and to photochemistry (laser excitation, multiphoton processes). The system is accessible via Internet on two sites: http://smpo.iao.ru and http://smpo.univ-reims.fr.
Proton decay: spectroscopic probe beyond the proton drip line

International Nuclear Information System (INIS)

Seweryniak, D; Davids, C N; Robinson, A; Woods, P J; Blank, B; Carpenter, M P; Davinson, T; Freeman, S J; Hammond, N; Hoteling, N; Janssens, R V F; Khoo, T L; Liu, Z; Mukherjee, G; Shergur, J; Sinha, S; Sonzogni, A A; Walters, W B; Woehr, A

2005-01-01

Proton decay has been transformed in recent years from an exotic phenomenon into a powerful spectroscopic tool. The frontiers of experimental and theoretical proton-decay studies will be reviewed. Different aspects of proton decay will be illustrated with recent results on the deformed proton emitter 135 Tb, the odd-odd deformed proton emitter 130 Eu, the complex fine structure in the odd-odd 146 Tm nucleus and on excited states in the transitional proton emitter 145 Tm
Multi-cracks identification based on the nonlinear vibration response of beams subjected to moving harmonic load

Directory of Open Access Journals (Sweden)

Chouiyakh H.

2016-01-01

Full Text Available The aim of this work is to investigate the nonlinear forced vibration of beams containing an arbitrary number of cracks and to perform a multi-crack identification procedure based on the obtained signals. Cracks are assumed to be open and modelled trough rotational springs linking two adjacent sub-beams. Forced vibration analysis is performed by a developed time differential quadrature method. The obtained nonlinear vibration responses are analyzed by Huang Hilbert Transform. The instantaneous frequency is used as damage index tool for cracks detection.
Vanillin and isovanillin: Comparative vibrational spectroscopic studies, conformational stability and NLO properties by density functional theory calculations

Science.gov (United States)

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.
Ultra-low-vibration pulse-tube cryocooler system - cooling capacity and vibration

Science.gov (United States)

Ikushima, Yuki; Li, Rui; Tomaru, Takayuki; Sato, Nobuaki; Suzuki, Toshikazu; Haruyama, Tomiyoshi; Shintomi, Takakazu; Yamamoto, Akira

2008-09-01

This report describes the development of low-vibration cooling systems with pulse-tube (PT) cryocoolers. Generally, PT cryocoolers have the advantage of lower vibrations in comparison to those of GM cryocoolers. However, cooling systems for the cryogenic laser interferometer observatory (CLIO), which is a gravitational wave detector, require an operational vibration that is sufficiently lower than that of a commercial PT cryocooler. The required specification for the vibration amplitude in cold stages is less than ±1 μm. Therefore, during the development of low-vibration cooling systems for the CLIO, we introduced advanced countermeasures for commercial PT cryocoolers. The cooling performance and the vibration amplitude were evaluated. The results revealed that 4 K and 80 K PT cooling systems with a vibration amplitude of less than ±1 μm and cooling performance of 4.5 K and 70 K at heat loads of 0.5 W and 50 W, respectively, were developed successfully.
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
Three-body interactions in liquid and solid hydrogen: Evidence from vibrational spectroscopy

Science.gov (United States)

Hinde, Robert

2008-03-01

In the cryogenic low-density liquid and solid phases of H2 and D2, the H2 and D2 molecules retain good rotational and vibrational quantum numbers that characterize their internal degrees of freedom. High-resolution infrared and Raman spectroscopic experiments provide extremely sensitive probes of these degrees of freedom. We present here fully-first-principles calculations of the infrared and Raman spectra of liquid and solid H2 and D2, calculations that employ a high-quality six-dimensional coupled-cluster H2-H2 potential energy surface and quantum Monte Carlo treatments of the single-molecule translational degrees of freedom. The computed spectra agree very well with experimental results once we include three-body interactions among the molecules, interactions which we also compute using coupled-cluster quantum chemical methods. We predict the vibrational spectra of liquid and solid H2 at several temperatures and densities to provide a framework for interpreting recent experiments designed to search for superfluid behavior in small H2 droplets. We also present preliminary calculations of the spectra of mixed H2/D2 solids that show how positional disorder affects the spectral line shapes in these systems.

Fluidelastic vibration of cylinder arrays in axial and cross flow--state of the art

International Nuclear Information System (INIS)

Paidoussis, M.P.

1981-01-01

A critical assessment of the state of the art for flow-induced vibrations of cylinder arrays in cross and axial flow is presented. An historical review highlights the contributions which advanced understanding of the flow-induced vibration phenomena involved and/or predictive ability. In the case of axial-flow-induced vibration, the absence of separated flow regions has contributed towards the development of analytical predictive tools. The designer may predict the onset of fluidelastic instabilities, which generally occur at very high flow velocities, with greater confidence. In contrast, in the case of cross-flow-induced vibration, the complexity of the flow has encouraged more heuristic approaches to be adopted. The state of the art in this case is discussed with the aid of a new classification of the flow-induced vibration phenomena involved, to unify and clarify the contradictory claims facing the designer. It is concluded that, although the physical understanding of cross-flow-induced vibration phenomena is not good, useful design guidelines do exist. These are capable of predicting vibration characteristics to within a factor of 2 to 10. A comprehensive bibliography is included. 115 refs
Spectroscopic study of emission coal mineral plasma produced by laser ablation

International Nuclear Information System (INIS)

Vera, L P; Pérez, J A; Riascos, H

2014-01-01

Spectroscopic analysis of plasma produced by laser ablation of coal samples using 1064 nm radiation pulses from a Q-switched Nd:YAG on different target under air ambient, was performed. The emission of molecular band systems such as C 2 Swan System (d 3 Π g →a 3 Π u ), the First Negative System N 2 (Band head at 501,53 nm) and emission lines of the C I, C II, were investigated using the optical emission spectroscopy technique. The C 2 molecular spectra (Swan band) were analyzed to determine vibrational temperature (0,62 eV); the density and electron temperature of the plasma have been evaluated using Stark broadening and the intensity of the nitrogen emission lines N II, the found values of 1,2 eV and 2,2 x10 18 cm −3 respectively.
Application of spectroscopic techniques for the study of paper documents: A survey

International Nuclear Information System (INIS)

Manso, M.; Carvalho, M.L.

2009-01-01

For many centuries paper was the main material for recording cultural achievements all over the world. Paper is mostly made from cellulose with small amounts of organic and inorganic additives, which allow its identification and characterization and may also contribute to its degradation. Prior to 1850, paper was made entirely from rags, using hemp, flax and cotton fibres. After this period, due to the enormous increase in demand, wood pulp began to be commonly used as raw material, resulting in rapid degradation of paper. Spectroscopic techniques represent one of the most powerful tools to investigate the constituents of paper documents in order to establish its identification and its state of degradation. This review describes the application of selected spectroscopic techniques used for paper characterization and conservation. The spectroscopic techniques that have been used and will be reviewed include: Fourier-Transform Infrared spectroscopy, Raman spectroscopy, Nuclear Magnetic Resonance spectroscopy, X-Ray spectroscopy, Laser-based Spectroscopy, Inductively Coupled Mass Spectroscopy, Laser ablation, Atomic Absorption Spectroscopy and X-Ray Photoelectron Spectroscopy.
Dual-probe spectroscopic fingerprints of defects in graphene

DEFF Research Database (Denmark)

Settnes, Mikkel; Power, Stephen; Petersen, Dirch Hjorth

2014-01-01

(e.g., an extended graphene sheet). Applying this method, we study the transport anisotropies in pristine graphene sheets, and analyze the spectroscopic fingerprints arising from quantum interference around single-site defects, such as vacancies and adatoms. Furthermore, we demonstrate that the dual......-probe setup is a useful tool for characterizing the electronic transport properties of extended defects or designed nanostructures. In particular, we show that nanoscale perforations, or antidots, in a graphene sheet display Fano-type resonances with a strong dependence on the edge geometry of the perforation....
Roughness Parameters Calculation by Means of On-line Vibration Monitoring Emerging from AWJ Interaction with Material

Czech Academy of Sciences Publication Activity Database

Hreha, P.; Radvanská, A.; Knapčíková, L.; Krolczyk, G.; Legutko, S.; Królczyk, J. B.; Hloch, Sergej; Monka, P.

2015-01-01

Roč. 22, č. 2 (2015), s. 315-326 ISSN 0860-8229 R&D Projects: GA MŠk(CZ) LO1406; GA MŠk ED2.1.00/03.0082 Institutional support: RVO:68145535 Keywords : abrasive water jet * surface topography * material vibration * vibration measurement Subject RIV: JQ - Machines ; Tools Impact factor: 1.140, year: 2015 http://www.metrology.pg.gda.pl/archives.html
FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone

Science.gov (United States)

Mariappan, G.; Sundaraganesan, N.

2014-04-01

Vibrational assignments for the 7-amino-2-methylchromone (abbreviated as 7A2MC) molecule using a combination of experimental vibrational spectroscopic measurements and ab initio computational methods are reported. The optimized geometry, intermolecular hydrogen bonding, first order hyperpolarizability and harmonic vibrational wavenumbers of 7A2MC have been investigated with the help of B3LYP density functional theory method. The calculated molecular geometry parameters, the theoretically computed vibrational frequencies for monomer and dimer and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-31 + G(d,p) basis set were found to yield results that are very comparable to experimental IR and 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. Natural Bond Orbital (NBO) study revealed the characteristics of the electronic delocalization of the molecular structure. 13C and 1H NMR spectra have been recorded and 13C and 1H nuclear magnetic resonance chemical shifts of the molecule have been calculated using the gauge independent atomic orbital (GIAO) method. Furthermore, All the possible calculated values are analyzed using correlation coefficients linear fitting equation and are shown strong correlation with the experimental data.
Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: an Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach.

Science.gov (United States)

Chiariello, Maria Gabriella; Rega, Nadia

2018-03-22

Advances in time-resolved vibrational spectroscopy techniques provided a new stimulus for understanding the transient molecular dynamics triggered by the electronic excitation. The detailed interpretation of such time-dependent spectroscopic signals is a challenging task from both experimental and theoretical points of view. We simulated and analyzed the transient photorelaxation of the pyranine photoacid in aqueous solution, with special focus on structural parameters and low frequency skeleton modes that are possibly preparatory for the photoreaction occurring at later time, as suggested by experimental spectroscopic studies. To this aim, we adopted an accurate computational protocol that combines excited state ab initio molecular dynamics within an hybrid quantum mechanical/molecular mechanics framework and a time-resolved vibrational analysis based on the Wavelet transform. According to our results, the main nuclear relaxation on the excited potential energy surface is completed in about 500 fs, in agreement with experimental data. The rearrangement of C-C bonds occurs according to a complex vibrational dynamics, showing oscillatory patterns that are out of phase and modulated by modes below 200 cm -1 . We also analyzed in both the ground and the excited state the evolution of some structural parameters involved in excited state proton transfer reaction, namely, those involving the pyranine and the water molecule hydrogen bonded to the phenolic O-H group. Both the hydrogen bond distance and the intermolecular orientation are optimized in the excited state, resulting in a tighter proton donor-acceptor couple. Indeed, we found evidence that collective low frequency skeleton modes, such as the out of plane wagging at 108 cm -1 and the deformation at 280 cm -1 , are photoactivated by the ultrafast part of the relaxation and modulate the pyranine-water molecule rearrangement, favoring the preparatory step for the photoreactivity.
PREFACE: Vibrations at surfaces Vibrations at surfaces

Science.gov (United States)

Rahman, Talat S.

2011-12-01

This special issue is dedicated to the phenomenon of vibrations at surfaces—a topic that was indispensible a couple of decades ago, since it was one of the few phenomena capable of revealing the nature of binding at solid surfaces. For clean surfaces, the frequencies of modes with characteristic displacement patterns revealed how surface geometry, as well as the nature of binding between atoms in the surface layers, could be different from that in the bulk solid. Dispersion of the surface phonons provided further measures of interatomic interactions. For chemisorbed molecules on surfaces, frequencies and dispersion of the vibrational modes were also critical for determining adsorption sites. In other words, vibrations at surfaces served as a reliable means of extracting information about surface structure, chemisorption and overlayer formation. Experimental techniques, such as electron energy loss spectroscopy and helium-atom-surface scattering, coupled with infra-red spectroscopy, were continually refined and their resolutions enhanced to capture subtleties in the dynamics of atoms and molecules at surfaces. Theoretical methods, whether based on empirical and semi-empirical interatomic potential or on ab initio electronic structure calculations, helped decipher experimental observations and provide deeper insights into the nature of the bond between atoms and molecules in regions of reduced symmetry, as encountered on solid surfaces. Vibrations at surfaces were thus an integral part of the set of phenomena that characterized surface science. Dedicated workshops and conferences were held to explore the variety of interesting and puzzling features revealed in experimental and theoretical investigations of surface vibrational modes and their dispersion. One such conference, Vibrations at Surfaces, first organized by Harald Ibach in Juelich in 1980, continues to this day. The 13th International Conference on Vibrations at Surfaces was held at the University of
An experimental and analytical investigation into the effects of process vibrations on material removal rates during polishing

Science.gov (United States)

Mullany, B.; Mainuddin, M.; Williams, W.; Keanini, R.

2013-06-01

Experimental testing, using both commercially available polishing machines and a specially built test platform, demonstrates that material removal rates (MRRs) observed during polishing of fused silica are strongly affected by nanometer-scale vibration amplitudes. Specifically, a nanometer level increase in system vibrations can produce MRRs approximately 150% higher than on an inherently smoother running machine. Moreover the higher spatial frequency surface roughness values are little-effected by the spectral content of the polishing machine. Polishing under controlled conditions, using the test platform, shows that for vibration amplitudes, A ≲ 1.6 μm, and over a fairly wide range of vibration frequencies, MRR increases almost linearly with increasing input power. By contrast, for A ≳ 10 μm, MRR exhibits a rapid decay with increasing A. Order of magnitude analyses and physical arguments are presented in order to explain the qualitatively distinct MRR trends observed. In the small-amplitude limit, A ≲ 1.6 μm, two arguments are presented which suggest that the total observed removal rate, MRRtot, reflects the superposed action of chemical-mechanical removal, MRRcm, and vibration-driven, flow-induced removal, MRRflow, i.e., MRRtot=MRRcm+MRRflow. The analyses further indicate that MRRflow primarily reflects cyclic viscous shears and pressure gradients extant within the thin, non-Newtonian slurry film that exists between the polishing tool and workpiece. Shears and pressure gradients, and corresponding flow-induced MRRs, are, in turn, found to scale as √A /do ω, where A is the vibration amplitude, do is the characteristic gap thickness between the tool and workpiece, and ω is the vibration frequency. In the large-amplitude limit, A ≳ 5 μm, experimental measurements and a simple scaling argument show that the polishing slurry film becomes thick enough that the workpiece and polishing tool lose direct contact. In this limit, observed MRRs thus reflect
Daily exposure to hand arm vibration by different electric olive beaters

Directory of Open Access Journals (Sweden)

Angela Calvo

2014-11-01

Full Text Available The electric hand held olive harvesters have a low weight (about 2 kg and cause the fruit pick up by means of impacts produced by their vibrational tools: for this reason they transmit elevated vibration doses to the operator’s hand arm system during the work. In this paper electric beaters of different manufacturers and different models were considered, to analyse their vibrational behaviour in field, during the olive harvesting campaign in a site located in Northern Italy. One operator did the tests, to avoid the operator’s uncertainty on the obtained results. All the five examined beaters gave high acceleration values (in a range from 10 to 26 ms–2, but the most restricting data were the daily vibration exposures, calculated considering the real working duration time acquired in field, almost ranged between 10 and 18 ms–2. Also the operator posture during the work (with the arms over the shoulders may set health problems, related to upper limb disorders, other than the already known musculoskeletal, nervous and vascular pathologies.
Prediction of surface roughness in turning of Ti-6Al-4V using cutting parameters, forces and tool vibration

Science.gov (United States)

Sahu, Neelesh Kumar; Andhare, Atul B.; Andhale, Sandip; Raju Abraham, Roja

2018-04-01

Present work deals with prediction of surface roughness using cutting parameters along with in-process measured cutting force and tool vibration (acceleration) during turning of Ti-6Al-4V with cubic boron nitride (CBN) inserts. Full factorial design is used for design of experiments using cutting speed, feed rate and depth of cut as design variables. Prediction model for surface roughness is developed using response surface methodology with cutting speed, feed rate, depth of cut, resultant cutting force and acceleration as control variables. Analysis of variance (ANOVA) is performed to find out significant terms in the model. Insignificant terms are removed after performing statistical test using backward elimination approach. Effect of each control variables on surface roughness is also studied. Correlation coefficient (R2 pred) of 99.4% shows that model correctly explains the experiment results and it behaves well even when adjustment is made in factors or new factors are added or eliminated. Validation of model is done with five fresh experiments and measured forces and acceleration values. Average absolute error between RSM model and experimental measured surface roughness is found to be 10.2%. Additionally, an artificial neural network model is also developed for prediction of surface roughness. The prediction results of modified regression model are compared with ANN. It is found that RSM model and ANN (average absolute error 7.5%) are predicting roughness with more than 90% accuracy. From the results obtained it is found that including cutting force and vibration for prediction of surface roughness gives better prediction than considering only cutting parameters. Also, ANN gives better prediction over RSM models.
The Wireless Data Acquisition System for the Vibration Table

Science.gov (United States)

Teng, Y. T.; Hu, X.

2014-12-01

The vibration table is a large-scaled tool used for inspecting the performance of seismometers. The output from a seismometer on the table can be directly monitored when the vibration table moves in certain pattern. Compared with other inspection methods, inspecting seismometers' performance indicators (frequency response, degree of linearity, sensitivity, lateral inhibition and dynamic range etc). using vibration tables is more intuitive. Therefore, the vibration tables are an essential testing part in developing new seismometers and seismometer quality control. Whereas, in practice, a cable is needed to connect the seismometer to the ground equipments for its signal outputs and power supply, that means adding a time-varying nonlinear spring between the vibration table and ground. The cable adds nonlinear feature to the table, distorts the table-board movement and bring extra errors to the inspecting work and affected the testing accuracy and precision. In face of this problem, we developed a wireless acquiring system for the vibration table. The system is consisted of a three-channel analog-to-digital conversion, an acquisition control part, local data storage, network interface, wireless router and power management, etc. The analog-to-digital conversion part uses a 24-digit high-precision converter, which has a programmable amplifier at the front end of its artificial circuit, with the function of matching outputs with different amplifier from the vibration table. The acquisition control part uses a 32 bit ARM processor, with low-power dissipation, minute extension and high performance. The application software platform is written in Linux to make the system convenient for multitasking work. Large volume local digital storage is achieved by a 32G SD card, which is used for saving real time acquired data. Data transmission is achieved by network interface and wireless router, which can simplify the application software by the supported TCP/IP protocol. Besides
Petroleum Pumps’ Current and Vibration Signatures Analysis Using Wavelet Coherence Technique

Directory of Open Access Journals (Sweden)

Rmdan Shnibha

2013-01-01

Full Text Available Vibration analysis is widely used for rotating machinery diagnostics; however measuring vibration of operational oil well pumps is not possible. The pump’s driver’s current signatures may provide condition-related information without the need for an access to the pump itself. This paper investigates the degree of relationship between the pump’s driver’s current signatures and its induced vibration. This relationship between the driver’s current signatures (DCS and its vibration signatures (DVS is studied by calculating magnitude-squared coherence and phase coherence parameters at a certain frequency band using continuous wavelet transform (CWT. The CWT coherence-based technique allows better analysis of temporal evolution of the frequency content of dynamic signals and areas in the time-frequency plane where the two signals exhibit common power or consistent phase behaviour indicating a relationship between the signals. This novel approach is validated by experimental data acquired from 3 kW petroleum pump’s driver. Both vibration and current signatures were acquired under different speed and load conditions. The outcomes of this research suggest the use of DCS analysis as reliable and inexpensive condition monitoring tool, which could be implemented for oil pumps, real-time monitoring associated with condition-based maintenance (CBM program.
ANALYSIS OF METHODS PROVIDING ACCURACY FOR TOOLS AND TECHNIQUES VIBRATION MEASUREMENT IN THE PROCESS OF MAINTAINING AIRWORTHINESS OF AIRCRAFT

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.
Thermal and vibration dynamic analysis of an induction motor using optical fiber Bragg gratings

Science.gov (United States)

Sousa, Kleiton d. M.; Dreyer, Uilian J.; Martelli, Cicero; Cardozo da Silva, Jean Carlos

2015-09-01

In this paper it is presented the results of temperature and vibration measurements in a Three-phase Induction Motor (TIM) running at no-load condition. Vibration and temperature analysis are the most successful techniques used for condition monitoring of induction motors. The vibration is measured using two FBGs installed inside of the motor between two subsequent stator teeth. The motor spectrum of vibration when power is at 60 Hz presents the frequencies 60 Hz, 120 Hz, 180 Hz, and 240 Hz as theoretically expected. For the temperature measurement two FBGs are encapsulated in an alumina tube fixed along the stator. The results show 0.9°C difference between the two FBG caused by the motor ventilation nearer of one FBG. These measurements can be used to determine TIM parameters and still be predictive maintenance tool.
Vibrational spectroscopy: a tool being developed for the noninvasive monitoring of wound healing

Science.gov (United States)

Crane, Nicole J.; Elster, Eric A.

2012-01-01

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

Science.gov (United States)

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

2018-01-01

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

International Nuclear Information System (INIS)

Otsuka, Takaharu

1980-01-01

The nuclear collective motion is discussed in terms of the Interacting Boson Model (IBM). Results of phenomenological studies by the IBM are presented, and the relation between the IBM and the geometrical models such as the vibration model, the rotor model, etc., is pointed out. A microscopic picture for the IBM is shown, in which bosons are introduced as a tool to describe the motion of nucleon pairs. It is emphasized that the IBM can give a unified understanding of the nuclear collective motion. (author)
Recent Advances in the Characterization of Gaseous and Liquid Fuels by Vibrational Spectroscopy

Directory of Open Access Journals (Sweden)

Johannes Kiefer

2015-04-01

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

Science.gov (United States)

Van Dyke, Michael B.

2014-01-01

During random vibration testing of electronic boxes there is often a desire to know the dynamic response of certain internal printed wiring boards (PWBs) for the purpose of monitoring the response of sensitive hardware or for post-test forensic analysis in support of anomaly investigation. Due to restrictions on internally mounted accelerometers for most flight hardware there is usually no means to empirically observe the internal dynamics of the unit, so one must resort to crude and highly uncertain approximations. One common practice is to apply Miles Equation, which does not account for the coupled response of the board in the chassis, resulting in significant over- or under-prediction. This paper explores the application of simple multiple-degree-of-freedom lumped parameter modeling to predict the coupled random vibration response of the PWBs in their fundamental modes of vibration. A simple tool using this approach could be used during or following a random vibration test to interpret vibration test data from a single external chassis measurement to deduce internal board dynamics by means of a rapid correlation analysis. Such a tool might also be useful in early design stages as a supplemental analysis to a more detailed finite element analysis to quickly prototype and analyze the dynamics of various design iterations. After developing the theoretical basis, a lumped parameter modeling approach is applied to an electronic unit for which both external and internal test vibration response measurements are available for direct comparison. Reasonable correlation of the results demonstrates the potential viability of such an approach. Further development of the preliminary approach presented in this paper will involve correlation with detailed finite element models and additional relevant test data.

Diagnosis and treatment of hand-arm vibration syndrome and its relationship to carpal tunnel syndrome.

Science.gov (United States)

Falkiner, Sonja

2003-07-01

Hand-arm vibration syndrome (HAVS) is a condition associated with the use of vibrating tools that occurs mainly in men. It consists primarily of 'occupational' Raynaud disease and digital polyneuropathy. Carpal tunnel syndrome (CTS) is also associated with hand transmitted vibration exposure and can coexist with HAVS. This article examines recent papers on causation, diagnosis, relationship to CTS and treatment. A Medline search was conducted, as was a search of UK, USA and Australian government occupational health and safety websites. Published papers that were single case studies or of poor design were not included. There are no 'gold standard' diagnostic tests for HAVS. It can mimic CTS in temperate climates and can occur with CTS. This is the diagnostic challenge when a male worker presents with apparent CTS symptoms. If he has worked with vibrating tools for many years, a diagnosis of HAVS or co-diagnosis of HAVS should be considered before a diagnosis of pure CTS is made. Nonwork risk factors for HAVS are predisposition, smoking, and exposure to vibration outside work. Cessation of exposure (and smoking) and redeployment is a critical part of treatment due to the dose response relationship of HAVS. This contrasts with adequately treated CTS, where the vast majority of workers can return to pre-injury duties. In severe cases, calcium antagonists are also used, but treatment is often ineffective. Few workplaces in Australia manage vibration risk or conduct screening to identify workers with early HAVS who should be redeployed. Local doctors have an important opportunity to diagnose HAVS and to make recommendations to the workplace on redeployment as part of treatment before symptoms become irreversible.
Vibrational spectroscopic, structural and nonlinear optical activity studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A DFT approach

Science.gov (United States)

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.
Behavior of ro-vibrationally excited H2 molecules and H atoms in a plasma expansion

International Nuclear Information System (INIS)

Vankan, P.; Schram, D.C.; Engeln, R.

2005-01-01

The behavior in a supersonic plasma expansion of H atom and H2 molecules, both ground-state and ro-vibrationally excited, is studied using various laser spectroscopic techniques. The ground-state H2 molecules expand like a normal gas. The behavior of H atoms and H 2 rv molecules, on the other hand, is considerably influenced, and to some extend even determined, by their reactivity. The H atoms diffuse out of the expansion due to surface association at the walls of the vacuum vessel. Moreover, by reducing the surface area of the nozzle by a factor of two, the amount of H atoms leaving the source is increased by one order of magnitude, due to a decreased surface association of H atoms in the nozzle. The evolution of the ro-vibrational distributions along the expansion axis shows the relaxation of the molecular hydrogen from the high temperature in the up-stream region to the low ambient temperature in the down-stream region. Whereas the vibrational distribution resembles a Boltzmann distribution, the rotational distribution is a non-equilibrium one, in which the high rotational levels (J > 7) are much more populated than what is expected from the low rotational levels (J <5). We observed overpopulations of up to seven orders of magnitude. The production of the high rotational levels is very probably connected to the surface association in the nozzle
Knowledge-based on-line vibration monitoring diagnose

International Nuclear Information System (INIS)

Johansson, L.G.; Karlsson, A.; Noeremark, A.

1990-01-01

ABB STAL developed some years ago a knowledge-based on-line vibration analysis system (working-name KOVA). KOVA is intended to work together with some type of vibration monitoring system, at present it is adapted to TVM 300. KOVA has no controlling function. It will only diagnose the actual situation and give the user explanations and proposals for actions to be taken. During the developing work, great experience has been gained of the features this type of system demands. This paper will present the outlines of the application and also discuss how to make diagnoses based both on general rules as well as on historical vibration cases for that particular unit (or identical units9. Another subject that this paper will outline, is the representation and evaluation of knowledge. KOVA serves as a decision-support system for the operator. Since KOVA will often give the operator more than one possible diagnosis as the cause of a fault, it is of great importance to give the operator comprehensive explanations and as many facts as possible. It is also important to rank the suggested diagnoses in some way. In KOVA these demands are effectively supported. The models and tools used to realize this functionality will be described in this paper
SIproc: an open-source biomedical data processing platform for large hyperspectral images.

Science.gov (United States)

Berisha, Sebastian; Chang, Shengyuan; Saki, Sam; Daeinejad, Davar; He, Ziqi; Mankar, Rupali; Mayerich, David

2017-04-10

There has recently been significant interest within the vibrational spectroscopy community to apply quantitative spectroscopic imaging techniques to histology and clinical diagnosis. However, many of the proposed methods require collecting spectroscopic images that have a similar region size and resolution to the corresponding histological images. Since spectroscopic images contain significantly more spectral samples than traditional histology, the resulting data sets can approach hundreds of gigabytes to terabytes in size. This makes them difficult to store and process, and the tools available to researchers for handling large spectroscopic data sets are limited. Fundamental mathematical tools, such as MATLAB, Octave, and SciPy, are extremely powerful but require that the data be stored in fast memory. This memory limitation becomes impractical for even modestly sized histological images, which can be hundreds of gigabytes in size. In this paper, we propose an open-source toolkit designed to perform out-of-core processing of hyperspectral images. By taking advantage of graphical processing unit (GPU) computing combined with adaptive data streaming, our software alleviates common workstation memory limitations while achieving better performance than existing applications.
Risk assessment of exposure to mechanical vibrations: comparison between field measurements and use of databases

International Nuclear Information System (INIS)

Monica, L.; Nataletti, P.; Vignali, G.

2008-01-01

Despite continuous technological progress with a view to guaranteeing workers' safety and health, there are still many hazardous situations to workers' health when using industrial equipment; exposure to mechanical vibrations may definitely be included among these situations. Many researches have shown that the widespread use of various vibrating tools in the industrial, agricultural and forestry fields, such as vehicles and machinery in the workplace, are a source of vibration disorders or the worsening of pre-existing symptoms.The aim of this paper is to present a comparison between the two types of risk assessment currently provided for by the law: direct field measurements and database support. We will identify the advantages and operational limitations involved in the use of databases through the results of direct field measurements assessing the risk derived from vibrations in a typical engineering company in the mineral waters and beverages industry. As a result, this research can represent a functional reference for risk assessments of vibration exposure in individual companies
Vibration control for precision manufacturing using piezoelectric actuators

Energy Technology Data Exchange (ETDEWEB)

Martinez, D.R.; Hinnerichs, T.D.; Redmond, J.M.

1995-12-31

Piezoelectric actuators provide high frequency, force, and stiffness capabilities along with reasonable Stroke limits, all of which can be used to increase performance levels in precision manufacturing systems. This paper describes two examples of embedding piezoelectric actuators in structural components for vibration control. One example involves suppressing the self excited chatter phenomenon in the metal cutting process of a milling machine and the other involves damping vibrations induced by rigid body stepping of a photolithography platen. Finite element modeling and analyses are essential for locating and sizing the actuators and permit further simulation studies of the response of the dynamic system. Experimental results are given for embedding piezoelectric actuators in a cantilevered bar configuration, which was used as a surrogate machine tool structure. These results are incorporated into a previously developed milling process simulation and the effect of the control on the cutting process stability diagram is quantified. Experimental results are also given for embedding three piezoelectric actuators in a surrogate photolithography platen to suppress vibrations. These results demonstrate the potential benefit that can be realized by applying advances from the field of adaptive structures to problems in precision manufacturing.
New active machine tool drive mounting on the frame

Directory of Open Access Journals (Sweden)

Švéda J.

2007-10-01

Full Text Available The paper deals with the new active mounting of the machine tool drives. The commonly used machine tools are at this time mainly equipped with fix-mounting of the feed drives. This structure causes full transmission of the force shocks to the machine bed and thereby restricts the dynamic properties of the motion axis and the whole machine. The spring-mounting of the feed drives is one of the possibilities how to partially suppress the vibrations. The force that reacts to the machine tool bed is transformed thereby the vibrations are lightly reduced. Unfortunately the transformation is not fully controlled. The new active mounting of the machine tool drives allows to fully control the force behaviour that react to the machine body. Thereby the number of excited frequencies on the machine tool bed is significantly reduced. The active variant of the feed drive mounting is characterized by the synergistic cooperation between two series-connected actuators (“motor on motor”. The paper briefly describes design, control techniques and optimization of the feed drives with the new active mounting conception.
Vibration analysis and vibration damage assessment in nuclear and process equipment

International Nuclear Information System (INIS)

Pettigrew, M.J.; Taylor, C.E.; Fisher, N.J.; Yetisir, M.; Smith, B.A.W.

1997-01-01

Component failures due to excessive flow-induced vibration are still affecting the performance and reliability of process and nuclear components. The purpose of this paper is to discuss flow-induced vibration analysis and vibration damage prediction. Vibration excitation mechanisms are described with particular emphasis on fluid elastic instability. The dynamic characteristics of process and power equipment are explained. The statistical nature of some parameters, in particular support conditions, is discussed. The prediction of fretting-wear damage is approached from several points-of-view. An energy approach to formulate fretting-wear damage is proposed. (author)
Effect of Vibration on Pain Response to Heel Lance: A Pilot Randomized Control Trial.

Science.gov (United States)

McGinnis, Kate; Murray, Eileen; Cherven, Brooke; McCracken, Courtney; Travers, Curtis

2016-12-01

Applied mechanical vibration in pediatric and adult populations has been shown to be an effective analgesic for acute and chronic pain, including needle pain. Studies among the neonatal population are lacking. According to the Gate Control Theory, it is expected that applied mechanical vibration will have a summative effect with standard nonpharmacologic pain control strategies, reducing behavioral and physiologic pain responses to heel lancing. To determine the safety and efficacy of mechanical vibration for relief of heel lance pain among neonates. In this parallel design randomized controlled trial, eligible enrolled term or term-corrected neonates (n = 56) in a level IV neonatal intensive care unit were randomized to receive either sucrose and swaddling or sucrose, swaddling, and vibration for heel lance analgesia. Vibration was applied using a handheld battery-powered vibrator (Norco MiniVibrator, Hz = 92) to the lateral aspect of the lower leg along the sural dermatome throughout the heel lance procedure. Neonatal Pain, Agitation, and Sedation Scale (N-PASS) scores, heart rate, and oxygen saturations were collected at defined intervals surrounding heel lancing. Infants in the vibration group (n = 30) had significantly lower N-PASS scores and more stable heart rates during heel stick (P = .006, P = .037) and 2 minutes after heel lance (P = .002, P = .016) than those in the nonvibration group. There were no adverse behavioral or physiologic responses to applied vibration in the sample. Applied mechanical vibration is a safe and effective method for managing heel lance pain. This pilot study suggests that mechanical vibration warrants further exploration as a nonpharmacologic pain management tool among the neonatal population.
Vibration of hydraulic machinery

CERN Document Server

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...
Vibrations and Eigenvalues

Indian Academy of Sciences (India)

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

DEFF Research Database (Denmark)

Stritzinger, M. D.; Fraser, M.; Hummelmose, N. N.

2017-01-01

We report the spectroscopic classification of several transients based on observations taken with the Nordic Optical Telescope (NOT) equipped with ALFOSC, over the nights 23-25 August 2017.......We report the spectroscopic classification of several transients based on observations taken with the Nordic Optical Telescope (NOT) equipped with ALFOSC, over the nights 23-25 August 2017....
Terahertz spectroscopic analysis of crystal orientation in polymers

Science.gov (United States)

Azeyanagi, Chisato; Kaneko, Takuya; Ohki, Yoshimichi

2018-05-01

Terahertz time-domain spectroscopy (THz-TDS) is attracting keen attention as a new spectroscopic tool for characterizing various materials. In this research, the possibility of analyzing the crystal orientation in a crystalline polymer by THz-TDS is investigated by measuring angle-resolved THz absorption spectra for sheets of poly(ethylene terephthalate), poly(ethylene naphthalate), and poly(phenylene sulfide). The resultant angle dependence of the absorption intensity of each polymer is similar to that of the crystal orientation examined using pole figures of X-ray diffraction. More specifically, THz-TDS can indicate the alignment of molecules in polymers.
Vibration mode and vibration shape under excitation of a three phase model transformer core

Science.gov (United States)

Okabe, Seiji; Ishigaki, Yusuke; Omura, Takeshi

2018-04-01

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

Energy Technology Data Exchange (ETDEWEB)

Guzmán, F., E-mail: francisco.guzman@cea.fr [Department of Physics, University of Strathclyde, Glasgow G4 0NG (United Kingdom); CEA, IRFM, Saint-Paul-lez-Durance 13108 (France); O’Mullane, M.; Summers, H.P. [Department of Physics, University of Strathclyde, Glasgow G4 0NG (United Kingdom)

2013-07-15

New theoretical and computational tools for molecular collisional–radiative models are presented. An application to the hydrogen molecule system has been made. At the same time, a structured database has been created where fundamental cross sections and rates for individual processes as well as derived data (effective coefficients) are stored. Relative populations for the vibrational states of the ground electronic state of H{sub 2} are presented and this vibronic resolution model is compared electronic resolution where vibronic transitions are summed over vibrational sub-states. Some new reaction rates are calculated by means of the impact parameter approximation. Computational tools have been developed to automate process and simplify the data assembly. Effective (collisional–radiative) rate coefficients versus temperature and density are presented.
ADAS tools for collisional-radiative modelling of molecules

Science.gov (United States)

Guzmán, F.; O'Mullane, M.; Summers, H. P.

2013-07-01

New theoretical and computational tools for molecular collisional-radiative models are presented. An application to the hydrogen molecule system has been made. At the same time, a structured database has been created where fundamental cross sections and rates for individual processes as well as derived data (effective coefficients) are stored. Relative populations for the vibrational states of the ground electronic state of H2 are presented and this vibronic resolution model is compared electronic resolution where vibronic transitions are summed over vibrational sub-states. Some new reaction rates are calculated by means of the impact parameter approximation. Computational tools have been developed to automate process and simplify the data assembly. Effective (collisional-radiative) rate coefficients versus temperature and density are presented.
Vibration Analysis of Beam and Block Precast Slab System due to Human Vibrations

Science.gov (United States)

Chik, T. N. T.; Kamil, M. R. H.; Yusoff, N. A.

2018-04-01

Beam and block precast slabs system are very efficient which generally give maximum structural performance where their voids based on the design of the unit soffit block allow a significant reduction of the whole slab self-weight. Initially for some combinations of components or the joint connection of the structural slab, this structural system may be susceptible to excessive vibrations that could effects the performance and also serviceability. Dynamic forces are excited from people walking and jumping which produced vibrations to the slab system in the buildings. Few studies concluded that human induced vibration on precast slabs system may be harmful to structural performance and mitigate the human comfort level. This study will investigate the vibration analysis of beam and block precast slab by using finite element method at the school building. Human activities which are excited from jumping and walking will induce the vibrations signal to the building. Laser Doppler Vibrometer (LDV) was used to measure the dynamic responses of slab towards the vibration sources. Five different points were assigned specifically where each of location will determine the behaviour of the entire slabs. The finite element analyses were developed in ABAQUS software and the data was further processed in MATLAB ModalV to assess the vibration criteria. The results indicated that the beam and block precast systems adequate enough to the vibration serviceability and human comfort criteria. The overall vibration level obtained was fell under VC-E curve which it is generally under the maximum permissible level of vibrations. The vibration level on the slab is acceptable within the limit that have been used by Gordon.
The LBT real-time based control software to mitigate and compensate vibrations

Science.gov (United States)

Borelli, J.; Trowitzsch, J.; Brix, M.; Kürster, M.; Gässler, W.; Bertram, T.; Briegel, F.

2010-07-01

The Large Binocular Telescope (LBT) uses two 8.4 meters active primary mirrors and two adaptive secondary mirrors on the same mounting to take advantage of its interferometric capabilities. Both applications, interferometry and AO, are sensitive to vibrations. Several measurement campaigns have been carried out at the LBT and their results strongly indicate that a vibration monitoring system is required to improve the performance of LINC-NIRVANA, LBTI, and ARGOS, the laser guided ground layer adaptive optic system. Currently, a control software for mitigation and compensation of the vibrations is being designed. A complex set of algorithms collects real-time vibration data, archiving it for further analysis, and in parallel, generating the tip-tilt and optical path difference (OPD) data for the control loop of the instruments. A real-time data acquisition device equipped with embedded real-time Linux is used in our systems. A set of quick-look tools is currently under development in order to verify if the conditions at the telescope are suitable for interferometric/adaptive observations.

Ship Vibrations

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...
Research on impacts of mechanical vibrations on the production machine to its rate of change of technical state

Directory of Open Access Journals (Sweden)

Štefánia Salokyová

2016-06-01

Full Text Available The article observes the amount of vibration on the bearing house of a turning lathe selected in advance through the change of the revolutions per minute and the thickness of the removed material in frontal type of lathe processing. Increase in mechanical vibration values depending on the value of nominal thickness of splinter was observed during changing technological parameters of the drilling process as a consequence of rotation speed of the motor. The vibration acceleration amplitude course changes depending on the frequencies are evaluated together for 400, 800 and 1200 motor r/min. A piezoelectric sensor of the type 4507B-004 from the Brüel & Kjaer Company was used for monitoring the frequency analysis of the vibration, which was attached to the bearing house of the lathe TOS SV 18RB. The vibration signal measured during the processing and during the time period is transformed through the means of a quick Fourier transformation to the frequency spectrum in the range of 3.0–10.0 kHz. Measured values of vibration acceleration amplitude were processed and evaluated by the SignalExpress software. Graphical abstract Unwanted vibration in machine tools like lathe is one of the main problems as it affects the quality of the machined parts and tool life and creates noise during machining operation. Bearings are of paramount importance to almost all forms of rotating machinery and are the most common among machine elements. The article describes in more detail the issue of vibrations created when machining the material by lathe turning. It also includes execution, experiment evaluation in this field, and comparison of measured vibrations’ acceleration amplitude values according to the standards.
Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H2 reaction

Science.gov (United States)

Mielke, Steven L.; Garrett, Bruce C.; Fleming, Donald G.; Truhlar, Donald G.

2015-01-01

Isotopic substitution of muonium for hydrogen provides an unparalleled opportunity to deepen our understanding of quantum mass effects on chemical reactions. A recent topical review in this journal of the thermal and vibrationally state-selected reaction of Mu with H2 raises a number of issues that are addressed here. We show that some earlier quantum mechanical calculations of the Mu + H2 reaction, which are highlighted in this review, and which have been used to benchmark approximate methods, are in error by as much as 19% in the low-temperature limit. We demonstrate that an approximate treatment of the Born-Oppenheimer diagonal correction that was used in some recent studies is not valid for treating the vibrationally state-selected reaction. We also discuss why vibrationally adiabatic potentials that neglect bend zero-point energy are not a useful analytical tool for understanding reaction rates, and why vibrationally non-adiabatic transitions cannot be understood by considering tunnelling through vibrationally adiabatic potentials. Finally, we present calculations on a hierarchical family of potential energy surfaces to assess the sensitivity of rate constants to the quality of the potential surface.
National regulations for diagnostics in health surveillance, therapy and compensation of hand-transmitted vibration injury in Japan.

Science.gov (United States)

Yamada, Shin'ya

2002-01-01

During the period of technological innovation and rapid economic development, portable power tools were introduced on a large scale in Japan. Vibration disease from the operation of those tools and its prevention and therapy became urgent social problems in the 1970s. This paper aims to introduce national regulations in Japan for diagnostics in the health surveillance, certification, therapy and compensation of vibration disease and evaluates them in the present perspective. Relevant laws, regulations and administrative directives were described in chronological order. Effect of those laws, regulations and directives were evaluated by statistics. Relevant regulations were established in 1947 and were revised in the 1960s and 1970s. According to those regulations, administrative directives were issued. Relevant vibration-disease statistics improved from the 1970s to 1990s. The annual ratio of workers examined was 95% to 100% in national forests (NFs), 47.3% in 1980 and 40.8% in 1990 in private industry (PI). The number of workers certified in NFs was 1,796 from 1971-1975, with a decrease to nine from 1991-1995, while in PI there were 9,783 from 1976-1980, decreasing to 2,331 from 1991-1995. However, in the construction industry the number increased again in the 1990s. The top four workers certified by the type of tool from 1994-1997 were operators of rock drills, chainsaws, pick hammers and concrete vibrators. The annual number of workers under treatment (at highest level) was 3,605 (1982; NFs) and 13,501 (1987; PI), with a decrease to 3,481 (1997; NFs) and 8,958 (1997; PI). Regulations for compensation covered 3,670 workers from 1965 to 1997 (NFs) and 22,723 from 1976 to 1997 (PI) in medical treatment benefits, and 189 (NFs) and 15,448 (PI) in disability benefits during the same term. The national regulations developed in Japan since 1965 for health surveillance, certification, therapy and compensation of hand-transmitted vibration disease have proven effective for
Anharmonic Vibrational Spectroscopy on Metal Transition Complexes

Science.gov (United States)

Latouche, Camille; Bloino, Julien; Barone, Vincenzo

2014-06-01

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

Directory of Open Access Journals (Sweden)

Liping Tang

2015-12-01

Full Text Available Stick-slip vibration presents one of the major causes of drilling problems, such as premature tool failures, low drilling efficiency and poor wellbore quality. The objective of this work is to investigate the influences of rotary table speed (RTS on stick-slip phenomenon of the drilling system. In this study, the drilling system is treated as a lumped torsional pendulum model of which the bit/rock interaction is regarded as Coulomb friction. By analyzing cases with different RTS, two types of vibrations on the bit are found: stick-slip vibration and uniform motion. With an increase in the RTS, the stick-slip vibration on the drill bit disappears once the RTS arrives at its critical value. For the cases that stick-slip vibrations occur, the phase trajectories converge toward a limit cycle. For the cases that stick-slip vibration does not appear, the drill bit tends to stabilize at a uniform motion and the phase trajectories correspond to contracting spirals observed in the phase plane.
A convolutional neural network to filter artifacts in spectroscopic MRI.

Science.gov (United States)

Gurbani, Saumya S; Schreibmann, Eduard; Maudsley, Andrew A; Cordova, James Scott; Soher, Brian J; Poptani, Harish; Verma, Gaurav; Barker, Peter B; Shim, Hyunsuk; Cooper, Lee A D

2018-03-09

Proton MRSI is a noninvasive modality capable of generating volumetric maps of in vivo tissue metabolism without the need for ionizing radiation or injected contrast agent. Magnetic resonance spectroscopic imaging has been shown to be a viable imaging modality for studying several neuropathologies. However, a key hurdle in the routine clinical adoption of MRSI is the presence of spectral artifacts that can arise from a number of sources, possibly leading to false information. A deep learning model was developed that was capable of identifying and filtering out poor quality spectra. The core of the model used a tiled convolutional neural network that analyzed frequency-domain spectra to detect artifacts. When compared with a panel of MRS experts, our convolutional neural network achieved high sensitivity and specificity with an area under the curve of 0.95. A visualization scheme was implemented to better understand how the convolutional neural network made its judgement on single-voxel or multivoxel MRSI, and the convolutional neural network was embedded into a pipeline capable of producing whole-brain spectroscopic MRI volumes in real time. The fully automated method for assessment of spectral quality provides a valuable tool to support clinical MRSI or spectroscopic MRI studies for use in fields such as adaptive radiation therapy planning. © 2018 International Society for Magnetic Resonance in Medicine.
DYNAMIC MODELLING OF VIBRATIONS ASSISTED DRILLING

Directory of Open Access Journals (Sweden)

Mathieu LADONNE

2015-05-01

Full Text Available The number of multi-materials staking configurations for aeronautical structures is increasing, with the evolution of composite and metallic materials. For drilling the fastening holes, the processes of Vibration Assisted Drilling (VAD expand rapidly, as it permits to improve reliability of drilling operations on multilayer structures. Among these processes of VAD, the solution with forced vibrations added to conventional feed to create a discontinuous cutting is the more developed in industry. The back and forth movement allows to improve the evacuation of chips by breaking it. This technology introduces two new operating parameters, the frequency and the amplitude of the oscillation. To optimize the process, the choice of those parameters requires first to model precisely the operation cutting and dynamics. In this paper, a kinematic modelling of the process is firstly proposed. The limits of the model are analysed through comparison between simulations and measurements. The proposed model is used to develop a cutting force model that allows foreseeing the operating conditions which ensure good chips breaking and tool life improvement.
Confirmation of Thermal Images and Vibration Signals for Intelligent Machine Fault Diagnostics

Directory of Open Access Journals (Sweden)

Achmad Widodo

2012-01-01

Full Text Available This paper deals with the maintenance technique for industrial machinery using the artificial neural network so-called self-organizing map (SOM. The aim of this work is to develop intelligent maintenance system for machinery based on an alternative way, namely, thermal images instead of vibration signals. SOM is selected due to its simplicity and is categorized as an unsupervised algorithm. Following the SOM training, machine fault diagnostics is performed by using the pattern recognition technique of machine conditions. The data used in this work are thermal images and vibration signals, which were acquired from machine fault simulator (MFS. It is a reliable tool and is able to simulate several conditions of faulty machine such as unbalance, misalignment, looseness, and rolling element bearing faults (outer race, inner race, ball, and cage defects. Data acquisition were conducted simultaneously by infrared thermography camera and vibration sensors installed in the MFS. The experimental data are presented as thermal image and vibration signal in the time domain. Feature extraction was carried out to obtain salient features sensitive to machine conditions from thermal images and vibration signals. These features are then used to train the SOM for intelligent machine diagnostics process. The results show that SOM can perform intelligent fault diagnostics with plausible accuracies.
Evaluation of vibration and vibration fatigue life for small bore pipe in nuclear power plants

International Nuclear Information System (INIS)

Wang Zhaoxi; Xue Fei; Gong Mingxiang; Ti Wenxin; Lin Lei; Liu Peng

2011-01-01

The assessment method of the steady state vibration and vibration fatigue life of the small bore pipe in the supporting system of the nuclear power plants is proposed according to the ASME-OM3 and EDF evaluation methods. The GGR supporting pipe system vibration is evaluated with this method. The evaluation process includes the filtration of inborn sensitivity, visual inspection, vibration tests, allowable vibration effective velocity calculation and vibration stress calculation. With the allowable vibration effective velocity calculated and the vibration velocity calculated according to the acceleration data tested, the filtrations are performed. The vibration stress at the welding coat is calculated with the spectrum method and compared with the allowable value. The response of the stress is calculated with the transient dynamic method, with which the fatigue life is evaluated with the Miners linear accumulation model. The vibration stress calculated with the spectrum method exceeds the allowable value, while the fatigue life calculated from the transient dynamic method is larger than the designed life with a big safety margin. (authors)
L-lysine-L-tartaric acid: New molecular complex with nonlinear optical properties. Structure, vibrational spectra and phase transitions

International Nuclear Information System (INIS)

Debrus, S.; Marchewka, M.K.; Baran, J.; Drozd, M.; Czopnik, R.; Pietraszko, A.; Ratajczak, H.

2005-01-01

The first X-ray diffraction and vibrational spectroscopic analysis of a novel complex between L-lysine and L-tartaric acid is reported. The structure was solved in two temperatures (320 and 260 K) showing incommensurate phase between them. Room-temperature powder infrared and Raman measurements for the L-lysine-L-tartaric acid molecular complex (1:1) were carried out. DSC measurements on powder samples indicate two phase transitions points at about 295, 300 and 293, 300 K, for heating and cooling, respectively, with noticeable temperature interval between them. Second harmonic generation efficiency d eff =0.35 d eff (KDP)
Density functional theory, comparative vibrational spectroscopic studies, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis of Linezolid

Science.gov (United States)

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.
Mathematical Modelling and Parameter Identification of an Electro-Magneto-Mechanical Actuator for Vibration Control

DEFF Research Database (Denmark)

Darula, Radoslav; Stein, George Juraj; Kallesøe, Carsten Skovmose

2012-01-01

Electromechanical systems for vibration control exhibit complex non-linear behaviour. Therefore advanced mathematical tools and appropriate simplifications are required for their modelling. To properly understand the dynamics of such a non-linear system, it is necessary to identify the parameters....... The electric circuit is closed with a shunt resistance connected to the electromagnet. The current induced in the circuit generates additional alternating magnetic force. This force counteracts the original vibration and damps it. In this way the coupled electro-magneto-mechanical system suppresses the forced...
Off-axis Modal Active Vibration Control Of Rotational Vibrations

NARCIS (Netherlands)

Babakhani, B.; de Vries, Theodorus J.A.; van Amerongen, J.

Collocated active vibration control is an effective and robustly stable way of adding damping to the performance limiting vibrations of a plant. Besides the physical parameters of the Active Damping Unit (ADU) containing the collocated actuator and sensor, its location with respect to the
Vibration insensitive interferometry

Science.gov (United States)

Millerd, James; Brock, Neal; Hayes, John; Kimbrough, Brad; North-Morris, Michael; Wyant, James C.

2017-11-01

The largest limitation of phase-shifting interferometry for optical testing is the sensitivity to the environment, both vibration and air turbulence. An interferometer using temporal phase-shifting is very sensitive to vibration because the various phase shifted frames of interferometric data are taken at different times and vibration causes the phase shifts between the data frames to be different from what is desired. Vibration effects can be reduced by taking all the phase shifted frames simultaneously and turbulence effects can be reduced by averaging many measurements. There are several techniques for simultaneously obtaining several phase-shifted interferograms and this paper will discuss two such techniques: 1) Simultaneous phase-shifting interferometry on a single detector array (PhaseCam) and 2) Micropolarizer phase-shifting array. The application of these techniques for the testing of large optical components, measurement of vibrational modes, the phasing of segmented optical components, and the measurement of deformations of large diffuse structures is described.
Spectroscopic and theoretical study of the o-vanillin hydrazone of the mycobactericidal drug isoniazid

Science.gov (United States)

González-Baró, Ana C.; Pis-Diez, Reinaldo; Parajón-Costa, Beatriz S.; Rey, Nicolás A.

2012-01-01

A complete and detailed study of the hydrazone obtained from condensation of antituberculous isoniazid (hydrazide of the isonicotinic acid, INH) and o-vanillin (2-hydroxy-3-methoxybenzaldehyde, o-HVa) is performed. It includes structural and spectroscopic analyses, comparing experimental and theoretical results. The compound was obtained as a chloride of the pyridinic salt (INHOVA +Cl -) but it will be referred as INHOVA for the sake of simplicity. The conformational space was searched and optimized geometries were determined both in gas phase and including solvent effects. Vibrational (IR and Raman), electronic and NMR spectra were registered and assigned with the help of computational methods based on the Density Functional Theory. Isoniazid hydrazones are good candidates for therapeutic agents against tuberculosis with conserved efficiency and lower toxicity and resistance than parent INH.
Isolation, characterization, spectroscopic properties and quantum chemical computations of an important phytoalexin resveratrol as antioxidant component from Vitis labrusca L. and their chemical compositions

Science.gov (United States)

Güder, Aytaç; Korkmaz, Halil; Gökce, Halil; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

2014-12-01

In this study, isolation and characterization of trans-resveratrol (RES) as an antioxidant compound were carried out from VLE, VLG and VLS. Furthermore, antioxidant activities were evaluated by using six different methods. Finally, total phenolic, flavonoid, ascorbic acid, anthocyanin, lycopene, β-carotene and vitamin E contents were carried out. In addition, the FT-IR, 13C and 1H NMR chemical shifts and UV-vis. spectra of trans-resveratrol were experimentally recorded. Quantum chemical computations such as the molecular geometry, vibrational frequencies, UV-vis. spectroscopic parameters, HOMOs-LUMOs energies, molecular electrostatic potential (MEP), natural bond orbitals (NBO) and nonlinear optics (NLO) properties of title molecule have been calculated by using DFT/B3PW91 method with 6-311++G(d,p) basis set in ground state for the first time. The obtained results show that the calculated spectroscopic data are in a good agreement with experimental data.
Modelling and Development of a High Performance Milling Process with Monolithic Cutting Tools

International Nuclear Information System (INIS)

Ozturk, E.; Taylor, C. M.; Turner, S.; Devey, M.

2011-01-01

Critical aerospace components usually require difficult to machine workpiece materials like nickel based alloys. Moreover; there is a pressing need to maximize the productivity of machining operations. This need can be satisfied by selection of higher feed velocity, axial and radial depths. But there may be several problems during machining in this case. Due to high cutting speeds in high performance machining, the tool life may be unacceptably low. If magnitudes of cutting forces are high, out of tolerance static form errors may result; moreover in the extreme cases, the cutting tool may break apart. Forced vibrations may deteriorate the surface quality. Chatter vibrations may develop if the selected parameters result in instability. In this study, in order to deal with the tool life issue, several experimental cuts are made with different tool geometries, and the best combination in terms of tool life is selected. A force model is developed and the results of the force model are verified by experimental results. The force model is used in predicting the effect of process parameters on cutting forces. In order to account for the other concerns such as static form errors, forced and chatter vibrations, additional process models are currently under development.
PREFACE: International Conference on Vibration Problems (ICOVP-2015)

Science.gov (United States)

2015-12-01

Vibrations produced by operating machine cause deleterious effect including excessive stresses in mechanical components and reduce the machine performance. Hence, it is important to minimize the vibrations to improve the machine performance. Machines need the materials wherein vibration characteristics such as frequency and amplitude are lower. The vibration characteristics depend on strength and other elastic constants. Therefore, study of the relation between vibration characteristics and the elastic constants of the material is very much important. In the domain of seismology, the knowledge of vibrations associated with an earthquake is needed for the mitigation plans. With the increased use of strong and light weight structures especially in defence and aero-space engineering applications, wherein, precision is very important, problems of vibrations arise. The knowledge of quality (mechanical properties) of bones comes from the study of vibrations in it. This knowledge may, for exmple, help to answer bone tissue remodelling problems. Unfortunately, vibrations mostly deal with destructive areas such as manufacturing industry, seismology, and bonemechanics. These days, mathematics has become a very important tool for Non- Destructive Evaluation (NDE) in the destructive areas. A very common issue in the said domains is that the pertinent problems result in non-linear coupled differential equations which are not easily solvable. Keeping the above facts in mind, the Department of Mathematics, Kakatiya University has organized the International Conference on Vibration Problems (ICOVP-2015) from February, 18-20, 2015 in collaboration with the Department of Mechanical Engineering, Kakatiya University, and Von-Karman Society, West Bengal. This association has already succeeded in organizing the Wave Mechanics and Vibration Conference (WMVC) in the year 2010. In the Conference, new research results were presented by the experts from eight countries. There were more than
Vibrational spectroscopy as a probe to rapidly detect, identify, and characterize micro-organisms

Science.gov (United States)

Sockalingum, Ganesh D.; Lamfarraj, Hasnae; Beljebbar, Abdelilah; Pina, Patrick; Delavenne, Marc; Witthuhn, Fabienne; Allouch, Pierre; Manfait, Michel

1999-04-01

Fast and exact identification of a great number of microorganisms is becoming a serious challenge. Differentiation and identification of microorganisms is today mainly achieved by the use of a variety of distinct techniques based on morphological, serological aspects and a set of biochemical test. Vibrational spectroscopic techniques can be complementary and useful methods in this field due to their rapidity, 'fingerprinting' capabilities, and the molecular information that they can provide. Using SERS at Ag colloids, we have conducted pilot studies to rapidly detect and identify bacterial clinical strains. Using a Raman microspectrometer equipped with a He/Ne laser, a first attempt to record SERS spectra was made on colloidal solutions. Spectra were of good quality but not very reproducible due to the movement of the microorganisms. Strains were then put in presence of Ag colloids and direct on-plate analysis was performed. Spectra were more reproducible, with diminished fluorescence, and reveal characteristic cellular-level information. Different growth conditions and colloid preparations have been tested. Pseudomonas aeruginosa and Escherichia coli clinical strains, responsible for nosocomial infections, have been our first test samples. An attempt has also been made to record SERS data from gold colloids in view of future measurement in the near-IR. Spectroscopic data are compared with ATR-FTIR results.

Surface spectroscopic characterization of a model methane-activation catalyst

International Nuclear Information System (INIS)

Chen, J.G.; Weisel, M.D.; Hoffmann, F.M.; Hall, R.B.

1992-01-01

In an effort to understand the details concerning the alkali-promoted selectivity for the oxidative coupling of methane, the authors have carried out a detailed characterization of a model K/NiO/Ni(100) catalyst under well-controlled, ultrahigh vacuum conditions. The authors' systematic approach involved the following procedures: detailed investigation of the formation and structure of NiO on a clean Ni(100) surface; spectroscopic characterization of K-doped NiO by in situ deposition of potassium onto well-characterized NiO/Ni(100) substrate; and determination of the reactivities of NiO/Ni(100) and K/NiO/Ni(100) towards H 2 and CH 4 . In this paper, the authors will use the model K/NiO/Ni(100) system as an example to demonstrate that a detailed, complementary characterization of the model catalyst could best be achieved by using a combination of a variety of surface techniques: The methods of HREELS, LEED, XPS and AES could be applied to obtain properties on and near the surface regions; the technique of FYNES, being a photon-in/photon-out method could be utilized to investigate the bulk properties up to 2000 Angstrom below the surface; the method of FTIR using CO as a probing molecule is, on the other hand, sensitive only to the properties of the top-most surface layer. The result is to be presented in this paper will be mainly those obtained by using the two vibrational spectroscopies (HREELS and FTIR). Results from other surface techniques will also be discussed or presented when they provide additional information to the vibrational data
The NASA/industry Design Analysis Methods for Vibrations (DAMVIBS) program : Bell Helicopter Textron accomplishments

Science.gov (United States)

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.
Transformation of vibration signals in rotary blood pumps: the diagnostic potential of pump failure.

Science.gov (United States)

Kawahito, Koji

2013-09-01

Although non-destructive and continuous monitoring is indispensable for long-term circulatory support with rotary blood pumps, a practical monitoring system has not yet been developed. The objective of this study was to investigate the possibility of detecting pump failure caused by thrombus formation through the monitoring of vibration signals. The data acquisition equipment included vibration pickups, a charge amplifier, vibration analysis systems, and exclusive hardware. A pivot-bearing centrifugal pump with a mock circuit was investigated for vibration analysis. To simulate the four common areas of thrombus formation, we used a piece of silicon attached to each of the following four locations: the total area of the bottom of the impeller, an eccentric shape on the bottom of the impeller, a circular shape around the shaft top, and an eccentric shape on the top of the impeller. Vibration signals were picked up, and the power spectrum density analysis was performed at pump rotational speeds of 2100, 2400, and 3000 rpm. In this study, pump failure could be detected, and the types of imitation thrombi could be determined. We conclude that vibration detection with a computerized analysis system is a potentially valuable diagnostic tool for long-term circulatory support with rotary blood pumps.
ENHANCED OIL RECOVERY WITH DOWNHOLE VIBRATION STIMULATION IN OSAGE COUNTY OKLAHOMA

Energy Technology Data Exchange (ETDEWEB)

Robert Westermark; J. Ford Brett

2003-11-01

This Final Report covers the entire project from July 13, 2000 to June 30, 2003. The report summarizes the details of the work done on the project entitled ''Enhanced Oil Recovery with Downhole Vibration Stimulation in Osage County Oklahoma'' under DOE Contract Number DE-FG26-00BC15191. The project was divided into nine separate tasks. This report is written in an effort to document the lessons learned during the completion of each task. Therefore each task will be discussed as the work evolved for that task throughout the duration of the project. Most of the tasks are being worked on simultaneously, but certain tasks were dependent on earlier tasks being completed. During the three years of project activities, twelve quarterly technical reports were submitted for the project. Many individual topic and task specific reports were included as appendices in the quarterly reports. Ten of these reports have been included as appendices to this final report. Two technical papers, which were written and accepted by the Society of Petroleum Engineers, have also been included as appendices. The three primary goals of the project were to build a downhole vibration tool (DHVT) to be installed in seven inch casing, conduct a field test of vibration stimulation in a mature waterflooded field and evaluate the effects of the vibration on both the produced fluid characteristics and injection well performance. The field test results are as follows: In Phase I of the field test the DHVT performed exceeding well, generating strong clean signals on command and as designed. During this phase Lawrence Berkeley National Laboratory had installed downhole geophones and hydrophones to monitor the signal generated by the downhole vibrator. The signals recorded were strong and clear. Phase II was planned to be ninety-day reservoir stimulation field test. This portion of the field tests was abruptly ended after one week of operations, when the DHVT became stuck in the well
Time delay for resonant vibrational excitation in electron--molecule collisions

International Nuclear Information System (INIS)

Gauyacq, J.P.

1990-01-01

An analysis of the time delay associated with vibrational excitation in electron--molecule collision is presented. It consists of a direct study of the time dependence of the process for three model systems. An electron wave packet, that is narrow in time, is sent on the target and the amplitudes in the different inelastic channels are studied as functions of time. The time delay is found to correspond to very different time effects: broadenings, shifts in time of the wave packet, but also complex distortions that cannot be represented by a time delay. The direct analysis of the scattered wave also provides new insights into the vibrational excitation process. It should be a useful tool to analyze complex collision processes
Raman spectroscopic analysis of real samples: Brazilian bauxite mineralogy

Science.gov (United States)

Faulstich, Fabiano Richard Leite; Castro, Harlem V.; de Oliveira, Luiz Fernando Cappa; Neumann, Reiner

2011-10-01

In this investigation, Raman spectroscopy with 1064 and 632.8 nm excitation was used to investigate real mineral samples of bauxite ore from mines of Northern Brazil, together with Raman mapping and X-rays diffraction. The obtained results show clearly that the use of microRaman spectroscopy is a powerful tool for the identification of all the minerals usually found in bauxites: gibbsite, kaolinite, goethite, hematite, anatase and quartz. Bulk samples can also be analysed, and FT-Raman is more adequate due to better signal-to-noise ratio and representativity, although not efficient for kaolinite. The identification of fingerprinting vibrations for all the minerals allows the acquisition of Raman-based chemical maps, potentially powerful tools for process mineralogy applied to bauxite ores.
Bandshapes in vibrational spectroscopy

International Nuclear Information System (INIS)

Dijkman, F.G.

1978-01-01

A detailed account is given of the development of modern bandshape theories since 1965. An investigation into the relative contributions of statistical irreversible relaxation processes is described, for a series of molecules in which gradually the length of one molecular axis is increased. An investigation into the theoretical and experimental investigation of the broadening brought about by the effect of fluctuating intermolecular potentials on the vibrational frequency is also described. The effect of an intermolecular perturbative potential on anharmonic and Morse oscillators is discussed and the results are presented of a computation on the broadening of the vibrational band of some diatomic molecules in a rigid lattice type solvent. The broadening of the OH-stretching vibration in a number of aliphatic alcohols, the vibrational bandshapes of the acetylenic C-H stretching vibration and of the symmetric methyl stretching vibration are investigated. (Auth./ C.F.)
Structures, Energetics and Spectroscopic Fingerprints of Water Clusters n=2-24

Energy Technology Data Exchange (ETDEWEB)

Yoo, Soohaeng; Xantheas, Sotiris S.

2017-06-08

This chapter discusses the structures, energetics, and vibrational spectra of the first few (n$24) water clusters obtained from high-level electronic structure calculations. The results are discussed in the perspective of being used to parameterize/assess the accuracy of classical and quantum force fields for water. To this end, a general introduction with the classification of those force fields is presented. Several low-lying families of minima for the medium cluster sizes are considered. The transition from the “all surface” to the “fully coordinated” cluster structures occurring at nD17 and its spectroscopic signature is presented. The various families of minima for nD20 are discussed together with the low energy networks of the pentagonal dodecahedron (H2O)20 water cage. Finally, the low-energy networks of the tetrakaidecahedron (T-cage) (H2O)24 cluster are shown and their significance in the construction of periodic lattices of structure I (sI) of the hydrate lattices is discussed.
Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

Science.gov (United States)

Jamróz, Michał H.

2013-10-01

The principle of operations of the VEDA program written by the author for Potential Energy Distribution (PED) analysis of theoretical vibrational spectra is described. Nowadays, the PED analysis is indispensible tool in serious analysis of the vibrational spectra. To perform the PED analysis it is necessary to define 3N-6 linearly independent local mode coordinates. Already for 20-atomic molecules it is a difficult task. The VEDA program reads the input data automatically from the Gaussian program output files. Then, VEDA automatically proposes an introductory set of local mode coordinates. Next, the more adequate coordinates are proposed by the program and optimized to obtain maximal elements of each column (internal coordinate) of the PED matrix (the EPM parameter). The possibility for an automatic optimization of PED contributions is a unique feature of the VEDA program absent in any other programs performing PED analysis.
Performance and Vibration Analyses of Lift-Offset Helicopters

Directory of Open Access Journals (Sweden)

Jeong-In Go

2017-01-01

Full Text Available A validation study on the performance and vibration analyses of the XH-59A compound helicopter is conducted to establish techniques for the comprehensive analysis of lift-offset compound helicopters. This study considers the XH-59A lift-offset compound helicopter using a rigid coaxial rotor system as a verification model. CAMRAD II (Comprehensive Analytical Method of Rotorcraft Aerodynamics and Dynamics II, a comprehensive analysis code, is used as a tool for the performance, vibration, and loads analyses. A general free wake model, which is a more sophisticated wake model than other wake models, is used to obtain good results for the comprehensive analysis. Performance analyses of the XH-59A helicopter with and without auxiliary propulsion are conducted in various flight conditions. In addition, vibration analyses of the XH-59A compound helicopter configuration are conducted in the forward flight condition. The present comprehensive analysis results are in good agreement with the flight test and previous analyses. Therefore, techniques for the comprehensive analysis of lift-offset compound helicopters are appropriately established. Furthermore, the rotor lifts are calculated for the XH-59A lift-offset compound helicopter in the forward flight condition to investigate the airloads characteristics of the ABC™ (Advancing Blade Concept rotor.
Direct observation of vibrational energy flow in cytochrome c.

Science.gov (United States)

Fujii, Naoki; Mizuno, Misao; Mizutani, Yasuhisa

2011-11-10

Vibrational energy flow in ferric cytochrome c has been examined by picosecond time-resolved anti-Stokes ultraviolet resonance Raman (UVRR) measurements. By taking advantage of the extremely short nonradiative excited state lifetime of heme in the protein (energy of 20000-25000 cm(-1) was optically deposited selectively at the heme site. Subsequent energy relaxation in the protein moiety was investigated by monitoring the anti-Stokes UVRR intensities of the Trp59 residue, which is a single tryptophan residue involved in the protein that is located close to the heme group. It was found from temporal changes of the anti-Stokes UVRR intensities that the energy flow from the heme to Trp59 and the energy release from Trp59 took place with the time constants of 1-3 and ~8 ps, respectively. These data are consistent with the time constants for the vibrational relaxation of the heme and heating of water reported for hemeproteins. The kinetics of the energy flow were not affected by the amount of excess energy deposited at the heme group. These results demonstrate that the present technique is a powerful tool for studying the vibrational energy flow in proteins.
Adaptive Technology Application for Vibration-Based Diagnostics of Roller Bearings on Industrial Plants

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Mironov Aleksey

2014-09-01

Full Text Available Roller bearings are widely used in equipment of different applications; therefore, the issues related to the assessment of bearing technical state and localization of bearing faults are quite important and relevant. The reason is that technical state of a bearing is a critical component, which determines efficiency of a mechanism or equipment. For bearings inspection and diagnostics, various methods of vibration-based diagnostics are used. The adaptive technology for vibration-based diagnostics developed in „D un D centrs” is an effective tool for evaluation of technical state of bearings in operation compared to the existing SKF method.
Nonlinear Response of Vibrational Conveyers with Nonideal Vibration Exciter: Superharmonic and Subharmonic Resonance

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H. Bayıroğlu

2012-01-01

Full Text Available Vibrational conveyers with a centrifugal vibration exciter transmit their load based on the jumping method. Common unbalanced-mass driver oscillates the trough. The motion is strictly related to the vibrational parameters. The transition over resonance of a vibratory system, excited by rotating unbalances, is important in terms of the maximum vibrational amplitude produced and the power demand on the drive for the crossover. The mechanical system is driven by the DC motor. In this study, the working ranges of oscillating shaking conveyers with nonideal vibration exciter have been analyzed analytically for superharmonic and subharmonic resonances by the method of multiple scales and numerically. The analytical results obtained in this study agree well with the numerical results.
Multicomponent quantitative spectroscopic analysis without reference substances based on ICA modelling.

Science.gov (United States)

Monakhova, Yulia B; Mushtakova, Svetlana P

2017-05-01

A fast and reliable spectroscopic method for multicomponent quantitative analysis of targeted compounds with overlapping signals in complex mixtures has been established. The innovative analytical approach is based on the preliminary chemometric extraction of qualitative and quantitative information from UV-vis and IR spectral profiles of a calibration system using independent component analysis (ICA). Using this quantitative model and ICA resolution results of spectral profiling of "unknown" model mixtures, the absolute analyte concentrations in multicomponent mixtures and authentic samples were then calculated without reference solutions. Good recoveries generally between 95% and 105% were obtained. The method can be applied to any spectroscopic data that obey the Beer-Lambert-Bouguer law. The proposed method was tested on analysis of vitamins and caffeine in energy drinks and aromatic hydrocarbons in motor fuel with 10% error. The results demonstrated that the proposed method is a promising tool for rapid simultaneous multicomponent analysis in the case of spectral overlap and the absence/inaccessibility of reference materials.
Frequency identification of vibration signals using video camera image data.

Science.gov (United States)

Jeng, Yih-Nen; Wu, Chia-Hung

2012-10-16

This study showed that an image data acquisition system connecting a high-speed camera or webcam to a notebook or personal computer (PC) can precisely capture most dominant modes of vibration signal, but may involve the non-physical modes induced by the insufficient frame rates. Using a simple model, frequencies of these modes are properly predicted and excluded. Two experimental designs, which involve using an LED light source and a vibration exciter, are proposed to demonstrate the performance. First, the original gray-level resolution of a video camera from, for instance, 0 to 256 levels, was enhanced by summing gray-level data of all pixels in a small region around the point of interest. The image signal was further enhanced by attaching a white paper sheet marked with a black line on the surface of the vibration system in operation to increase the gray-level resolution. Experimental results showed that the Prosilica CV640C CMOS high-speed camera has the critical frequency of inducing the false mode at 60 Hz, whereas that of the webcam is 7.8 Hz. Several factors were proven to have the effect of partially suppressing the non-physical modes, but they cannot eliminate them completely. Two examples, the prominent vibration modes of which are less than the associated critical frequencies, are examined to demonstrate the performances of the proposed systems. In general, the experimental data show that the non-contact type image data acquisition systems are potential tools for collecting the low-frequency vibration signal of a system.
Frequency Identification of Vibration Signals Using Video Camera Image Data

Directory of Open Access Journals (Sweden)

Chia-Hung Wu

2012-10-01

Full Text Available This study showed that an image data acquisition system connecting a high-speed camera or webcam to a notebook or personal computer (PC can precisely capture most dominant modes of vibration signal, but may involve the non-physical modes induced by the insufficient frame rates. Using a simple model, frequencies of these modes are properly predicted and excluded. Two experimental designs, which involve using an LED light source and a vibration exciter, are proposed to demonstrate the performance. First, the original gray-level resolution of a video camera from, for instance, 0 to 256 levels, was enhanced by summing gray-level data of all pixels in a small region around the point of interest. The image signal was further enhanced by attaching a white paper sheet marked with a black line on the surface of the vibration system in operation to increase the gray-level resolution. Experimental results showed that the Prosilica CV640C CMOS high-speed camera has the critical frequency of inducing the false mode at 60 Hz, whereas that of the webcam is 7.8 Hz. Several factors were proven to have the effect of partially suppressing the non-physical modes, but they cannot eliminate them completely. Two examples, the prominent vibration modes of which are less than the associated critical frequencies, are examined to demonstrate the performances of the proposed systems. In general, the experimental data show that the non-contact type image data acquisition systems are potential tools for collecting the low-frequency vibration signal of a system.
Ion-molecule interactions of biological importance. A vibrational spectroscopic study of magnesium complexes with hydroxylated quinones; Interactions ions-molecules d'interet biologique. Etude par spectrometrie de vibrations de la complexation du magnesium avec des molecules quinoniques hydroxylees

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
Piezoelectric self-sensing actuator for active vibration control of motorized spindle based on adaptive signal separation

Science.gov (United States)

He, Ye; Chen, Xiaoan; Liu, Zhi; Qin, Yi

2018-06-01

The motorized spindle is the core component of CNC machine tools, and the vibration of it reduces the machining precision and service life of the machine tools. Owing to the fast response, large output force, and displacement of the piezoelectric stack, it is often used as the actuator in the active vibration control of the spindle. A piezoelectric self-sensing actuator (SSA) can reduce the cost of the active vibration control system and simplify the structure by eliminating the use of a sensor, because a SSA can have both actuating and sensing functions at the same time. The signal separation method of a SSA based on a bridge circuit is widely applied because of its simple principle and easy implementation. However, it is difficult to maintain dynamic balance of the circuit. Prior research has used adaptive algorithm to balance of the bridge circuit on the flexible beam dynamically, but those algorithms need no correlation between sensing and control voltage, which limit the applications of SSA in the vibration control of the rotor-bearing system. Here, the electromechanical coupling model of the piezoelectric stack is established, followed by establishment of the dynamic model of the spindle system. Next, a new adaptive signal separation method based on the bridge circuit is proposed, which can separate relative small sensing voltage from related mixed voltage adaptively. The experimental results show that when the self-sensing signal obtained from the proposed method is used as a displacement signal, the vibration of the motorized spindle can be suppressed effectively through a linear quadratic Gaussian (LQG) algorithm.
Grading of cerebral gilomas: correlation with perfusion MRI, spectroscopic MRI and histopathology

International Nuclear Information System (INIS)

Law, M.; Cha, S.; Knopp, E.A.; Johnson, G.; Litt, A.W.

2002-01-01

Full text: The aim of this study was to determine the correlation between perfusion MRI (pMRI), spectroscopic MRI (sMRI) and histopathologic grading of primary glial neoplasms. Echo-planar pMRI has already been shown to be a robust physiological tool in preoperatively predicting tumor grade and guiding stereotactic biopsy (1). Thirty-four patients with a primary glial neoplasm underwent conventional MR imaging, T2*-weighted echo planar pMRI and sMRI. Four rCBV measurements were obtained from the colour maps of each lesion to determine the maximum rCBV. Spectroscopic MRI utilizing 2D chemical shift imaging at a TE of 135 provided multi-voxel spectroscopic data in sixteen of these patients. The maximum Cho/NAA, Cho/Cr, and minimum NAA/Cr ratios were obtained as well as documenting the presence of lactate and lipids. This was compared with the histopathological grading (including staining with H and E, GFAP, vimentin and MIB1, proliferative index) obtained from volumetric resection or stereotactic biopsy. The maximum rCBV in high grade tumors (n=26) ranged from 1.34 to 5.15, with a mean of 3.00 ± 1.21 (SD), and in the low grade tumors (n=8) ranged from 1.47 to 2.49, with a mean of 1.81 ± 1.21 (SD).This difference was statistically significant (p<0.001; Student t test). Maximum values for Cho/NAA, Cho/Cr and minimum NAA/Cr values were 3.24 ± 3.26, 2.49 ± 1.17 and 1.02 ± 0.34, respectively in the high grade (n = 11), and 1.3 ± 0.39, 1.58 ± 0.45 and 0.89 ± 0.37 respectively in the low-grade tumors (n = 5). A statistically significant difference was found for the Cho/Cr ratio (p<0.05) between the high grade and low grade groups. Relative CBV measurements and spectroscopic metabolic ratios are complementary and correlate with histopathology (2,3). These tools provide powerful physiological and metabolic information for preoperative prediction of tumor grade and will guide pre and post operative planning and management. Copyright (2002) Blackwell Science Pty Ltd
Accurate spectroscopic characterization of oxirane: A valuable route to its identification in Titan's atmosphere and the assignment of unidentified infrared bands

Energy Technology Data Exchange (ETDEWEB)

Puzzarini, Cristina [Dipartimento di Chimica " Giacomo Ciamician," Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy); Biczysko, Malgorzata; Bloino, Julien; Barone, Vincenzo, E-mail: cristina.puzzarini@unibo.it [Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa (Italy)

2014-04-20

In an effort to provide an accurate spectroscopic characterization of oxirane, state-of-the-art computational methods and approaches have been employed to determine highly accurate fundamental vibrational frequencies and rotational parameters. Available experimental data were used to assess the reliability of our computations, and an accuracy on average of 10 cm{sup –1} for fundamental transitions as well as overtones and combination bands has been pointed out. Moving to rotational spectroscopy, relative discrepancies of 0.1%, 2%-3%, and 3%-4% were observed for rotational, quartic, and sextic centrifugal-distortion constants, respectively. We are therefore confident that the highly accurate spectroscopic data provided herein can be useful for identification of oxirane in Titan's atmosphere and the assignment of unidentified infrared bands. Since oxirane was already observed in the interstellar medium and some astronomical objects are characterized by very high D/H ratios, we also considered the accurate determination of the spectroscopic parameters for the mono-deuterated species, oxirane-d1. For the latter, an empirical scaling procedure allowed us to improve our computed data and to provide predictions for rotational transitions with a relative accuracy of about 0.02% (i.e., an uncertainty of about 40 MHz for a transition lying at 200 GHz).

Pathophysiology and multifactorial etiology of acquired vasospastic disease (Raynaud syndrome) in vibration-exposed workers.

Science.gov (United States)

Gemne, G

1982-12-01

The article reviews available pathophysiological evidence for a multifactorial etiology of the Raynaud type of peripheral circulation disorder in persons exposed to vibration from handheld tools and discusses the consequences this viewpoint may have for diagnostics, preventive work, and research.
Flow vibrations and dynamic instability of heat exchanger tube bundles

International Nuclear Information System (INIS)

Granger, S.; Langre, E. de

1995-01-01

This paper presents a review of external-flow-induced vibration of heat exchanger tube bundles. Attention is focused on a dynamic instability, known as ''fluidelastic instability'', which can develop when flow is transverse to the tube axis. The main physical models proposed in the literature are successively reviewed in a critical way. As a consequence, some concepts are clarified, some a priori plausible misinterpretations are rejected and finally, certain basic mechanisms, induced by the flow-structure interaction and responsible for the ultimate onset of fluidelastic instability, are elucidated. Design tools and methods for predictive analysis of industrial cases are then presented. The usual design tool is the ''stability map'', i.e. an empirical correlation which must be interpreted in a conservative way. Of course, when using this approach, the designer must also consider reasonable safety margins. In the area of predictive analysis, the ''unsteady semi-analytical models'' seem to be a promising and efficient methodology. A modern implementation of these ideas mix an original experimental approach for taking fluid dynamic forces into account, together with non-classical numerical methods of mechanical vibration. (authors). 20 refs., 9 figs
Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde.

Science.gov (United States)

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.
FTIR and Raman spectroscopic studies of selenium nanoparticles synthesised by the bacterium Azospirillum thiophilum

Science.gov (United States)

Tugarova, Anna V.; Mamchenkova, Polina V.; Dyatlova, Yulia A.; Kamnev, Alexander A.

2018-03-01

Vibrational (Fourier transform infrared (FTIR) and Raman) spectroscopic techniques can provide unique molecular-level information on the structural and compositional characteristics of complicated biological objects. Thus, their applications in microbiology and related fields are steadily increasing. In this communication, biogenic selenium nanoparticles (Se NPs) were obtained via selenite (SeO32-) reduction by the bacterium Azospirillum thiophilum (strain VKM B-2513) for the first time, using an original methodology for obtaining extracellular NPs. Dynamic light scattering (DLS) and transmission electron microscopy (TEM) showed the Se NPs to have average diameters within 160-250 nm; their zeta potential was measured to be minus 18.5 mV. Transmission FTIR spectra of the Se NPs separated from bacterial cells showed typical proteinacious, polysaccharide and lipid-related bands, in line with TEM data showing a thin layer covering the Se NPs surface. Raman spectra of dried Se NPs layer in the low-frequency region (under 500 cm-1 down to 150 cm-1) showed a single very strong band with a maximum at 250 cm-1 which, in line with its increased width (ca. 30 cm-1 at half intensity), can be attributed to amorphous elementary Se. Thus, a combination of FTIR and Raman spectroscopic approaches is highly informative in non-destructive analysis of structural and compositional properties of biogenic Se NPs.
Electronic and vibrational spectroscopy and vibrationally mediated photodissociation of V+(OCO).

Science.gov (United States)

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

2006-04-20

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

Directory of Open Access Journals (Sweden)

Valer Cergol

2015-09-01

Full Text Available AA simplified approach developed to evaluate the vibration levels of complex structures such as passenger and similar ships with large shell and deck openings and extended superstructures is here presented. The final objective is to give an useful tool to ship designers, to establish since the first design stage the dynamic response of the ship with sufficient precision. This approach is based on the assumption that the ship hull can be represented as a non uniform section beam. The propeller excitations in terms of pressure pulses and shaft line moments and forces are introduced. To take into account this exciting source in the early design stage a statistical formula for dynamic excitation of propeller was developed. Furthermore the superimposition of local effects has been performed with the use of an analytical formula. The local effect due to the different space topologies such as cabins, public spaces, technical and machinery areas has been taken into account. The transversal beams, longitudinal girders, stiffeners and pillars as supported structural elements are considered in the vibration local response. The reliability of the results obtained using the formula has been improved with more precise results obtained by FEM analysis. The calculated vibration response has been verified and compared to vibration measurements performed on board of ships.
Report on achievements in fiscal 1998. Venture business growing type consortium - small business creating infrastructure (Research and development of ultrasonic vibration machining and electrochemical reaction compound high-efficiency and ultra precision damage-free machining); 1998 nendo chochoonpa shindo denki kagaku hanno fukugogata konoritsu choseimitsu damage free kakoho no kenkyu kaihatsu seika hokokusho. 2

Energy Technology Data Exchange (ETDEWEB)

NONE

2000-03-01

The present research and development is intended to establish the ultrasonic vibration machining process (ultrasonic vibration means vibration with frequency band exceeding 60 kHz), and ultrasonic vibration machining and electrochemical reaction compound machining process. The following research assignments were executed: (1) development of an ultrasonic vibration machining device and tools, (2) fundamental study on ultrasonic vibration grinding, (3) development of an ultrasonic vibration machining and electrochemical reaction compound damage-free grinding device and tools, and (4) development of ultrasonic vibration machining and electrochemical reaction compound damage-free grinding technology. The achievements in the current fiscal year may be summarized as follows: (1) an ultrasonic vibration rotating main-shaft unit and an electrically insulated tool holder were developed; (2) developments were made on a grinding process by using a micro-diameter grinding wheel supported by ultrasonic vibration, a micro field pick-up unit process using the same wheel, fabrication of micro tools by means of the ultrasonic vibration grinding, processing by using a drill with very small diameter based on the ultrasonic vibration grinding, and a technology to drill holes by means of ultrasonic vibration using a machine-made drill; (3) an ultrasonic vibration rotating main shaft unit with variable amplitude at 75 kHz was developed; and (4) an interface reaction compound grinding process supported by ultrasonic vibration was developed. (NEDO)
In situ study of nitrobenzene grafting on Si(111)-H surfaces by infrared spectroscopic ellipsometry

Energy Technology Data Exchange (ETDEWEB)

Rappich, J. [Helmholtz-Zentrum Berlin fuer Materialien und Energie GmbH, Institut fuer Silizium-Photovoltaik, Kekulestr. 5, 12489 Berlin (Germany); Hinrichs, K. [ISAS - Institute for Analytical Sciences, Department Berlin, Albert-Einstein-Str. 9, 12489 Berlin (Germany)

2009-12-15

The binding of nitrobenzene (NB) molecules from a solution of 4-nitrobenzene-diazonium-tetrafluoroborate on a Si(111)-H surface was investigated during the electrochemical processing in diluted sulphuric acid by means of infrared spectroscopic ellipsometry (IR-SE). The grafting was monitored by an increase in specific IR absorption bands due to symmetric and anti-symmetric NO{sub 2} stretching vibrations in the 1400-1700 cm{sup -1} regime. The p- and s-polarized reflectances were recorded within 20 s for each spectrum only. NB molecules were detected when bonded to the Si(111) surface but not in the 2 mM solution itself. Oxide formation on the NB grafted Si surface was observed after drying in inert atmosphere and not during the grafting process in the aqueous solution. (author)
Global minimum-energy structure and spectroscopic properties of I2(*-) x n H2O clusters: a Monte Carlo simulated annealing study.

Science.gov (United States)

Pathak, Arup Kumar; Mukherjee, Tulsi; Maity, Dilip Kumar

2010-01-18

The vibrational (IR and Raman) and photoelectron spectral properties of hydrated iodine-dimer radical-anion clusters, I(2)(*-) x n H(2)O (n=1-10), are presented. Several initial guess structures are considered for each size of cluster to locate the global minimum-energy structure by applying a Monte Carlo simulated annealing procedure including spin-orbit interaction. In the Raman spectrum, hydration reduces the intensity of the I-I stretching band but enhances the intensity of the O-H stretching band of water. Raman spectra of more highly hydrated clusters appear to be simpler than the corresponding IR spectra. Vibrational bands due to simultaneous stretching vibrations of O-H bonds in a cyclic water network are observed for I(2)(*-) x n H(2)O clusters with n > or = 3. The vertical detachment energy (VDE) profile shows stepwise saturation that indicates closing of the geometrical shell in the hydrated clusters on addition of every four water molecules. The calculated VDE of finite-size small hydrated clusters is extrapolated to evaluate the bulk VDE value of I(2)(*-) in aqueous solution as 7.6 eV at the CCSD(T) level of theory. Structure and spectroscopic properties of these hydrated clusters are compared with those of hydrated clusters of Cl(2)(*-) and Br(2)(*-).
Portable vibration exciter

Science.gov (United States)

Beecher, L. C.; Williams, F. T.

1970-01-01

Gas-driven vibration exciter produces a sinusoidal excitation function controllable in frequency and in amplitude. It allows direct vibration testing of components under normal loads, removing the possibility of component damage due to high static pressure.
Reduced and oxidised scytonemin: theoretical protocol for Raman spectroscopic identification of potential key biomolecules for astrobiology.

Science.gov (United States)

Varnali, Tereza; Edwards, Howell G M

2014-01-03

Scytonemin is an important UV-radiation protective biomolecule synthesised by extremophilic cyanobacteria in stressed terrestrial environments. Scytonemin and its reduced form have been both isolated experimentally and the Raman spectrum for scytonemin has been assigned and characterised experimentally both in extracts and in living extremophilic cyanobacterial colonies. Scytonemin is recognised as a key biomarker molecule for terrestrial organisms in stressed environments. We propose a new, theoretically plausible structure for oxidised scytonemin which has not been mentioned in the literature hitherto. DFT calculations for scytonemin, reduced scytonemin and the new structure modelled and proposed for oxidised scytonemin are reported along with their Raman spectroscopic data and λmax UV-absorption data obtained theoretically. Comparison of the vibrational spectroscopic assignments allows the three forms of scytonemin to be detected and identified and assist not only in the clarification of the major features in the experimentally observed Raman spectral data for the parent scytonemin but also support a protocol proposed for their analytical discrimination. The results of this study provide a basis for the search for molecules of this type in future astrobiological missions of exploration and the search for extinct and extant life terrestrially. Copyright © 2013 Elsevier B.V. All rights reserved.
HITRAN Application Programming Interface (HAPI): A comprehensive approach to working with spectroscopic data

Science.gov (United States)

Kochanov, R. V.; Gordon, I. E.; Rothman, L. S.; Wcisło, P.; Hill, C.; Wilzewski, J. S.

2016-07-01

The HITRAN Application Programming Interface (HAPI) is presented. HAPI is a free Python library, which extends the capabilities of the HITRANonline interface (www.hitran.org) and can be used to filter and process the structured spectroscopic data. HAPI incorporates a set of tools for spectra simulation accounting for the temperature, pressure, optical path length, and instrument properties. HAPI is aimed to facilitate the spectroscopic data analysis and the spectra simulation based on the line-by-line data, such as from the HITRAN database [JQSRT (2013) 130, 4-50], allowing the usage of the non-Voigt line profile parameters, custom temperature and pressure dependences, and partition sums. The HAPI functions allow the user to control the spectra simulation and data filtering process via a set of the function parameters. HAPI can be obtained at its homepage www.hitran.org/hapi.
Sum Frequency Generation Vibrational Spectroscopy of Colloidal Platinum Nanoparticle Catalysts: Disordering versus Removal of Organic Capping

KAUST Repository

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

2012-01-01

Recent work with nanoparticle catalysts shows that size and shape control on the nanometer scale influences reaction rate and selectivity. Sum frequency generation (SFG) vibrational spectroscopy is a powerful tool for studying heterogeneous
A subspace approach to high-resolution spectroscopic imaging.

Science.gov (United States)

Lam, Fan; Liang, Zhi-Pei

2014-04-01

To accelerate spectroscopic imaging using sparse sampling of (k,t)-space and subspace (or low-rank) modeling to enable high-resolution metabolic imaging with good signal-to-noise ratio. The proposed method, called SPectroscopic Imaging by exploiting spatiospectral CorrElation, exploits a unique property known as partial separability of spectroscopic signals. This property indicates that high-dimensional spectroscopic signals reside in a very low-dimensional subspace and enables special data acquisition and image reconstruction strategies to be used to obtain high-resolution spatiospectral distributions with good signal-to-noise ratio. More specifically, a hybrid chemical shift imaging/echo-planar spectroscopic imaging pulse sequence is proposed for sparse sampling of (k,t)-space, and a low-rank model-based algorithm is proposed for subspace estimation and image reconstruction from sparse data with the capability to incorporate prior information and field inhomogeneity correction. The performance of the proposed method has been evaluated using both computer simulations and phantom studies, which produced very encouraging results. For two-dimensional spectroscopic imaging experiments on a metabolite phantom, a factor of 10 acceleration was achieved with a minimal loss in signal-to-noise ratio compared to the long chemical shift imaging experiments and with a significant gain in signal-to-noise ratio compared to the accelerated echo-planar spectroscopic imaging experiments. The proposed method, SPectroscopic Imaging by exploiting spatiospectral CorrElation, is able to significantly accelerate spectroscopic imaging experiments, making high-resolution metabolic imaging possible. Copyright © 2014 Wiley Periodicals, Inc.
Theoretical spectroscopic investigations of HNS{sup q} and HSN{sup q} (q = 0, +1, −1) in the gas phase

Energy Technology Data Exchange (ETDEWEB)

Ben Yaghlane, S., E-mail: roberto.linguerri@u-pem.fr, E-mail: saidayagh@gmail.com; Jaidane, N.-E. [Laboratoire de Spectroscopie Atomique, Moléculaire et Applications - LSAMA, Université de Tunis El Manar, Tunis (Tunisia); Cotton, C. E.; Francisco, J. S. [Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 49707 (United States); Al Mogren, M. M. [Chemistry Department, Faculty of Science, King Saud University, PO Box 2455, Riyadh 11451 (Saudi Arabia); Linguerri, R., E-mail: roberto.linguerri@u-pem.fr, E-mail: saidayagh@gmail.com; Hochlaf, M. [Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France)

2014-06-28

We performed accurate ab initio investigations of the geometric parameters and the vibrational structure of neutral HNS/HSN triatomics and their singly charged anions and cations. We used standard and explicitly correlated coupled cluster approaches in connection with large basis sets. At the highest levels of description, we show that results nicely approach those obtained at the complete basis set limit. Moreover, we generated the three-dimensional potential energy surfaces (3D PESs) for these molecular entities at the coupled cluster level with singles and doubles and a perturbative treatment of triple excitations, along with a basis set of augmented quintuple-zeta quality (aug-cc-pV5Z). A full set of spectroscopic constants are deduced from these potentials by applying perturbation theory. In addition, these 3D PESs are incorporated into variational treatment of the nuclear motions. The pattern of the lowest vibrational levels and corresponding wavefunctions, up to around 4000 cm{sup −1} above the corresponding potential energy minimum, is presented for the first time.
Spectroscopic investigations (FT-IR & FT-Raman) and molecular docking analysis of 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine

Science.gov (United States)

Prasath, M.; Govindammal, M.; Sathya, B.

2017-10-01

The Azathioprine is used as anticancer agent. Azathioprine is chemically called 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine (6M4N5P). The vibrational analysis of the 6M4N5P compound was carried out by using FT-IR and FT-Raman spectroscopic techniques and compared with aspects. The optimized geometry, frequency and intensity of the vibrational bands of 6M4N5P were obtained from the HF and DFT methods with 6-31G (d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. The calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies show that charge transfer occur within the molecule. MEP (Molecular Electrostatic Potential) is very useful in the investigation of the charge distributions and molecular structure. The molecule orbital contributions were determined by using the total density of states (TDOS). A molecular docking analysis has been carried out to understand the conformational change and electrostatic properties of 6M4N5P in the active site of Rac1-Receptor.
High-Temperature Vibration Damper

Science.gov (United States)

Clarke, Alan; Litwin, Joel; Krauss, Harold

1987-01-01

Device for damping vibrations functions at temperatures up to 400 degrees F. Dampens vibrational torque loads as high as 1,000 lb-in. but compact enough to be part of helicopter rotor hub. Rotary damper absorbs energy from vibrating rod, dissipating it in turbulent motion of viscous hydraulic fluid forced by moving vanes through small orifices.
Physicochemical, spectroscopic and electrochemical characterization of magnesium ion-conducting, room temperature, ternary molten electrolytes

Science.gov (United States)

Narayanan, N. S. Venkata; Ashok Raj, B. V.; Sampath, S.

Room temperature, magnesium ion-conducting molten electrolytes are prepared using a combination of acetamide, urea and magnesium triflate or magnesium perchlorate. The molten liquids show high ionic conductivity, of the order of mS cm -1 at 298 K. Vibrational spectroscopic studies based on triflate/perchlorate bands reveal that the free ion concentration is higher than that of ion-pairs and aggregates in the melt. Electrochemical reversibility of magnesium deposition and dissolution is demonstrated using cyclic voltammetry and impedance studies. The transport number of Mg 2+ ion determined by means of a combination of d.c. and a.c. techniques is ∼0.40. Preliminary studies on the battery characteristics reveal good capacity for the magnesium rechargeable cell and open up the possibility of using this unique class of acetamide-based room temperature molten electrolytes in secondary magnesium batteries.
Ground test for vibration control demonstrator

Science.gov (United States)

Meyer, C.; Prodigue, J.; Broux, G.; Cantinaud, O.; Poussot-Vassal, C.

2016-09-01

In the objective of maximizing comfort in Falcon jets, Dassault Aviation is developing an innovative vibration control technology. Vibrations of the structure are measured at several locations and sent to a dedicated high performance vibration control computer. Control laws are implemented in this computer to analyse the vibrations in real time, and then elaborate orders sent to the existing control surfaces to counteract vibrations. After detailing the technology principles, this paper focuses on the vibration control ground demonstration that was performed by Dassault Aviation in May 2015 on Falcon 7X business jet. The goal of this test was to attenuate vibrations resulting from fixed forced excitation delivered by shakers. The ground test demonstrated the capability to implement an efficient closed-loop vibration control with a significant vibration level reduction and validated the vibration control law design methodology. This successful ground test was a prerequisite before the flight test demonstration that is now being prepared. This study has been partly supported by the JTI CleanSky SFWA-ITD.
Effectiveness of new vibration delivery system on pain associated with injection of local anesthesia in children.

Science.gov (United States)

Shilpapriya, Mangalampally; Jayanthi, Mungara; Reddy, Venumbaka Nilaya; Sakthivel, Rajendran; Selvaraju, Girija; Vijayakumar, Poornima

2015-01-01

Pain is highly subjective and it is neurologically proven that stimulation of larger diameter fibers - e.g., using appropriate coldness, warmth, rubbing, pressure or vibration - can close the neural "gate" so that the central perception of itch and pain is reduced. This fact is based upon "gate control" theory of Melzack and Wall. The present study was carried out to investigate the effects of vibration stimuli on pain experienced during local anesthetic injections. Thirty patients aged 6-12 years old of both the genders with Frankel's behavior rating scale as positive and definitely positive requiring bilateral local anesthesia injections for dental treatment were included in the split-mouth cross over design. Universal pain assessment tool was used to assess the pain with and without vibration during the administration of local anesthesia and the results obtained were tabulated and statistically analyzed. Local anesthetic administration with vibration resulted in significantly less pain (P = 0.001) compared to the injections without the use of vibe. The results suggest that vibration can be used as an effective method to decrease pain during dental local anesthetic administration.

Fourier transform infrared spectroscopic characterisation of heavy metal-induced metabolic changes in the plant-associated soil bacterium Azospirillum brasilense Sp7

Science.gov (United States)

Kamnev, A. A.; Antonyuk, L. P.; Tugarova, A. V.; Tarantilis, P. A.; Polissiou, M. G.; Gardiner, P. H. E.

2002-06-01

Structural and compositional features of whole cells of the plant-growth-promoting rhizobacterium Azospirillum brasilense Sp7 under standard and heavy metal-stressed conditions are analysed using Fourier transform infrared (FTIR) spectroscopy and compared with the FT-Raman spectroscopic data obtained previously [J. Mol. Struct. 563-564 (2001) 199]. The structural spectroscopic information is considered together with inductively coupled plasma-mass spectrometric (ICP-MS) analytical data on the content of the heavy metal cations (Co2+, Cu2+ and Zn2+) in the bacterial cells. As a bacterial response to heavy metal stress, all the three metals, being taken up by bacterial cells from the culture medium (0.2 mM) in significant amounts (ca. 0.12, 0.48 and 4.2 mg per gram of dry biomass for Co, Cu and Zn, respectively), are shown to induce essential metabolic changes in the bacterium revealed in the spectra, including the accumulation of polyester compounds in bacterial cells and their enhanced hydration affecting certain IR vibrational modes of functional groups involved.
Nuclear resonance vibrational spectroscopy applied to [Fe(OEP)(NO)]: the vibrational assignments of five-coordinate ferrous heme-nitrosyls and implications for electronic structure.

Science.gov (United States)

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

2010-05-03

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

CERN Document Server

Lalanne, Christian

2014-01-01

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

Science.gov (United States)

Wiciak, Martyna; Twardowski, Paweł; Wojciechowski, Szymon

2018-02-01

In this paper, the problem of tool wear prediction during milling of hard-to-cut metal matrix composite Duralcan™ was presented. The conducted research involved the measurements of acceleration of vibrations during milling with constant cutting conditions, and evaluation of the flank wear. Subsequently, the analysis of vibrations in time and frequency domain, as well as the correlation of the obtained measures with the tool wear values were conducted. The validation of tool wear diagnosis in relation to selected diagnostic measures was carried out with the use of one variable and two variables regression models, as well as with the application of artificial neural networks (ANN). The comparative analysis of the obtained results enable.
Model Predictive Vibration Control Efficient Constrained MPC Vibration Control for Lightly Damped Mechanical Structures

CERN Document Server

Takács, Gergely

2012-01-01

Real-time model predictive controller (MPC) implementation in active vibration control (AVC) is often rendered difficult by fast sampling speeds and extensive actuator-deformation asymmetry. If the control of lightly damped mechanical structures is assumed, the region of attraction containing the set of allowable initial conditions requires a large prediction horizon, making the already computationally demanding on-line process even more complex. Model Predictive Vibration Control provides insight into the predictive control of lightly damped vibrating structures by exploring computationally efficient algorithms which are capable of low frequency vibration control with guaranteed stability and constraint feasibility. In addition to a theoretical primer on active vibration damping and model predictive control, Model Predictive Vibration Control provides a guide through the necessary steps in understanding the founding ideas of predictive control applied in AVC such as: · the implementation of ...
Theoretical and Spectroscopic investigations of conformations, rotational barriers and scaled vibrations of 2,3-dimethyl hexane

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.
Conformational, vibrational spectroscopic and quantum chemical studies on 5-methoxyindole-3-carboxaldehyde: A DFT approach

Science.gov (United States)

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.
FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

Directory of Open Access Journals (Sweden)

Ö. Alver

2017-07-01

Full Text Available New ferrocene derivatives as N-(3-piperidin-1-ylpropylferrocenamide (Fc-3ppa and N-(pyridine-3-ylmethylferrocenamide (Fc-3pica and structural investigations were carried out with 1H, 13C, DEPT 45 or 135, HETCOR, COSY NMR and FT-IR spectroscopic techniques. Characterization of Fc-3ppa (FeC19H26N2O and Fc-3pica (FeC17H16N2O was also supported by density functional theory (DFT used by B3LYP functional and 6-31G(d or 6-311++G(d,p basis sets. From the combination of all the results, it can be clearly seen that syntheses of Fc-3ppa and Fc-3pica have been successfully achieved. Theoretical values are successfully compared against experimental data and B3LYP method is able to provide satisfactory results for predicting NMR properties and vibrational frequencies of the synthesized ferrocene based systems.
Spectroscopic study on variations in illite surface properties after acid-base titration.

Science.gov (United States)

Liu, Wen-xin; Coveney, R M; Tang, Hong-xiao

2003-07-01

FT-IR, Raman microscopy, XRD, 29Si and 27Al MAS NMR, were used to investigate changes in surface properties of a natural illite sample after acid-base potentiometric titration. The characteristic XRD lines indicated the presence of surface Al-Si complexes, preferable to Al(OH)3 precipitates. In the microscopic Raman spectra, the vibration peaks of Si-O and Al-O bonds diminished as a result of treatment with acid, then increased after hydroxide back titration. The varied ratio of signal intensity between (IV)Al and (VI)Al species in 27Al MAS NMR spectra, together with the stable BET surface area after acidimetric titration, suggested that edge faces and basal planes in the layer structure of illite participated in dissolution of structural components. The combined spectroscopic evidence demonstrated that the reactions between illite surfaces and acid-leaching silicic acid and aluminum ions should be considered in the model description of surface acid-base properties of the aqueous illite.
The influence of flywheel micro vibration on space camera and vibration suppression

Science.gov (United States)

Li, Lin; Tan, Luyang; Kong, Lin; Wang, Dong; Yang, Hongbo

2018-02-01

Studied the impact of flywheel micro vibration on a high resolution optical satellite that space-borne integrated. By testing the flywheel micro vibration with six-component test bench, the flywheel disturbance data is acquired. The finite element model of the satellite was established and the unit force/torque were applied at the flywheel mounting position to obtain the micro vibration data of the camera. Integrated analysis of the data of the two parts showed that the influence of flywheel micro vibration on the camera is mainly concentrated around 60-80 Hz and 170-230 Hz, the largest angular displacement of the secondary mirror along the optical axis direction is 0.04″ and the maximum angular displacement vertical to optical axis is 0.032″. After the design and installation of vibration isolator, the maximum angular displacement of the secondary mirror is 0.011″, the decay rate of root mean square value of the angular displacement is more than 50% and the maximum is 96.78%. The whole satellite was suspended to simulate the boundary condition on orbit; the imaging experiment results show that the image motion caused by the flywheel micro vibrationis less than 0.1 pixel after installing the vibration isolator.
Computational and experimental investigation of free vibration and flutter of bridge decks

Science.gov (United States)

Helgedagsrud, Tore A.; Bazilevs, Yuri; Mathisen, Kjell M.; Øiseth, Ole A.

2018-06-01

A modified rigid-object formulation is developed, and employed as part of the fluid-object interaction modeling framework from Akkerman et al. (J Appl Mech 79(1):010905, 2012. https://doi.org/10.1115/1.4005072) to simulate free vibration and flutter of long-span bridges subjected to strong winds. To validate the numerical methodology, companion wind tunnel experiments have been conducted. The results show that the computational framework captures very precisely the aeroelastic behavior in terms of aerodynamic stiffness, damping and flutter characteristics. Considering its relative simplicity and accuracy, we conclude from our study that the proposed free-vibration simulation technique is a valuable tool in engineering design of long-span bridges.
Application of the random vibration approach in the seismic analysis of LMFBR structures - Benchmark calculations

International Nuclear Information System (INIS)

Preumont, A.; Shilab, S.; Cornaggia, L.; Reale, M.; Labbe, P.; Noe, H.

1992-01-01

This benchmark exercise is the continuation of the state-of-the-art review (EUR 11369 EN) which concluded that the random vibration approach could be an effective tool in seismic analysis of nuclear power plants, with potential advantages on time history and response spectrum techniques. As compared to the latter, the random vibration method provides an accurate treatment of multisupport excitations, non classical damping as well as the combination of high-frequency modal components. With respect to the former, the random vibration method offers direct information on statistical variability (probability distribution) and cheaper computations. The disadvantages of the random vibration method are that it is based on stationary results, and requires a power spectral density input instead of a response spectrum. A benchmark exercise to compare the three methods from the various aspects mentioned above, on one or several simple structures has been made. The following aspects have been covered with the simplest possible models: (i) statistical variability, (ii) multisupport excitation, (iii) non-classical damping. The random vibration method is therefore concluded to be a reliable method of analysis. Its use is recommended, particularly for preliminary design, owing to its computational advantage on multiple time history analysis
Vibrations of rotating machinery

CERN Document Server

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

2017-01-01

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

Science.gov (United States)

Gemne, G

1994-01-01

A central question for current hand-arm vibration research is how to combine diagnostics with exposure evaluation so that reliable risk assessments can be made for different tools and work processes. The scientific foundation of the model, in annex of A of ISO 5349, for white finger (WF) risk prediction has been shown to be insufficient. Prospective epidemiologic studies are needed to establish exposure-response relationships addressing the specific etiologic factors. Another important research field concerns WF pathogenesis, which is likely to be a vessel wall lesion causing vasodilatory deficiency. Epidemiologic research, in combination with human and animal experimentation, on endothelium-dependent mechanisms is desirable, among other things, because a therapy may be within reach. A model is presented for the manifestation of cold-triggered WF in persons with exposure to vibration and other environmental stressors as a result of lowered symptom threshold and a raised level of sympathetic activity.
Adaptive and robust active vibration control methodology and tests

CERN Document Server

Landau, Ioan Doré; Castellanos-Silva, Abraham; Constantinescu, Aurelian

2017-01-01

This book approaches the design of active vibration control systems from the perspective of today’s ideas of computer control. It formulates the various design problems encountered in the active management of vibration as control problems and searches for the most appropriate tools to solve them. The experimental validation of the solutions proposed on relevant tests benches is also addressed. To promote the widespread acceptance of these techniques, the presentation eliminates unnecessary theoretical developments (which can be found elsewhere) and focuses on algorithms and their use. The solutions proposed cannot be fully understood and creatively exploited without a clear understanding of the basic concepts and methods, so these are considered in depth. The focus is on enhancing motivations, algorithm presentation and experimental evaluation. MATLAB®routines, Simulink® diagrams and bench-test data are available for download and encourage easy assimilation of the experimental and exemplary material. Thre...
Reliability of a Malay-translated questionnaire for use in a hand-arm vibration syndrome study in Malaysia.

Science.gov (United States)

Su, T A; Hoe, V C W

2008-12-01

Validity and reliability of the information relating to hand-transmitted vibration exposure and vibration-related health outcome are very important for case finding in hand-arm vibration syndrome (HAVS) studies. In a local HAVS study among a group of construction workers in Kuala Lumpur, Malaysia, a questionnaire translated into Malay was created based on the Hand-transmitted Vibration Health Surveillance--Initial Questionnaire and Clinical Assessment, from Vibration Injury Network. This study was conducted to determine the reliability of standardised questions in the questionnaire used in the study. 15 subjects were selected randomly from the sampling frame of the HAVS study. Test-retest reliability was conducted on all items contained in parts 1-6 of the questionnaire and clinical assessment form, with an interval of 13-14 days between the first and second administration. Kappa coefficient and percentage agreement were calculated for all standardised questions. The kappa coefficient and percentage agreement for all standardised questions varied from -0.174 to 1.000 and 66.7 to 100.0 percent, respectively. The kappa coefficient for important questions related to current vibratory tool usage, tingling, numbness and hand grip weakness were 0.714, 0.432, -0.077 and -0.120, respectively, while the percentage agreement for current vibratory tool usage, finger colour change, tingling, numbness and hand grip weakness were 85.7 percent, 92.8 percent, 79.5 percent, 85.7 percent and 71.4 percent, respectively. Intra-rater reliability on the extent of vibration exposure was good, with the intra-class correlation coefficient (95 percent confidence interval) ranging from 0.786 (0.334-0.931) to 0.975 (0.923-0.992). Critical questions on vascular, neurological and musculoskeletal symptoms of HAVS were found to be reliable. The history on the extent of vibration exposure revealed good reliability when explored by the investigator alone. This questionnaire is considered reliable
Rotation and rotation-vibration spectroscopy of the 0+-0- inversion doublet in deuterated cyanamide.

Science.gov (United States)

Kisiel, Zbigniew; Kraśnicki, Adam; Jabs, Wolfgang; Herbst, Eric; Winnewisser, Brenda P; Winnewisser, Manfred

2013-10-03

The pure rotation spectrum of deuterated cyanamide was recorded at frequencies from 118 to 649 GHz, which was complemented by measurement of its high-resolution rotation-vibration spectrum at 8-350 cm(-1). For D2NCN the analysis revealed considerable perturbations between the lowest Ka rotational energy levels in the 0(+) and 0(-) substates of the lowest inversion doublet. The final data set for D2NCN exceeded 3000 measured transitions and was successfully fitted with a Hamiltonian accounting for the 0(+) ↔ 0(-) coupling. A smaller data set, consisting only of pure rotation and rotation-vibration lines observed with microwave techniques was obtained for HDNCN, and additional transitions of this type were also measured for H2NCN. The spectroscopic data for all three isotopic species were fitted with a unified, robust Hamiltonian allowing confident prediction of spectra well into the terahertz frequency region, which is of interest to contemporary radioastronomy. The isotopic dependence of the determined inversion splitting, ΔE = 16.4964789(8), 32.089173(3), and 49.567770(6) cm(-1), for D2NCN, HDNCN, and H2NCN, respectively, is found to be in good agreement with estimates from a simple reduced quartic-quadratic double minimum potential.
Urban vibrations

DEFF Research Database (Denmark)

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

2012-01-01

In this paper we describe a field study conducted with a wearable vibration belt where we test to determine the vibration intensity sensitivity ranges on a large diverse group of participants with evenly distributed ages and...
Accurate predictions of spectroscopic and molecular properties of 27 Λ-S and 73 Ω states of AsS radical

Science.gov (United States)

Shi, Deheng; Song, Ziyue; Niu, Xianghong; Sun, Jinfeng; Zhu, Zunlue

2016-01-01

The PECs are calculated for the 27 Λ-S states and their corresponding 73 Ω states of AsS radical. Of these Λ-S states, only the 22Δ and 54Π states are replulsive. The 12Σ+, 22Σ+, 42Π, 34Δ, 34Σ+, and 44Π states possess double wells. The 32Σ+ state possesses three wells. The A2Π, 32Π, 12Φ, 24Π, 34Π, 24Δ, 34Δ, 16Σ+, and 16Π states are inverted with the SO coupling effect included. The 14Σ+, 24Σ+, 24Σ-, 24Δ, 14Φ, 16Σ+, and 16Π states, the second wells of 12Σ+, 34Σ+, 42Π, 44Π, and 34Δ states, and the third well of 32Σ+ state are very weakly-bound states. The PECs are extrapolated to the CBS limit. The effect of SO coupling on the PECs is discussed. The spectroscopic parameters are evaluated, and compared with available measurements and other theoretical ones. The vibrational properties of several weakly-bound states are determined. The spectroscopic properties reported here can be expected to be reliably predicted ones.
Surface vibrational spectroscopy

International Nuclear Information System (INIS)

Erskine, J.L.

1984-01-01

A brief review of recent studies which combine measurements of surface vibrational energies with lattice dynamical calculations is presented. These results suggest that surface vibrational spectroscopy offers interesting prospects for use as a molecular-level probe of surface geometry, adsorbate bond distances and molecular orientations

Energy harvesting by means of flow-induced vibrations on aerospace vehicles

Science.gov (United States)

Li, Daochun; Wu, Yining; Da Ronch, Andrea; Xiang, Jinwu

2016-10-01

This paper reviews the design, implementation, and demonstration of energy harvesting devices that exploit flow-induced vibrations as the main source of energy. Starting with a presentation of various concepts of energy harvesters that are designed to benefit from a general class of flow-induced vibrations, specific attention is then given at those technologies that may offer, today or in the near future, a potential benefit to extend the operational capabilities and to monitor critical parameters of unmanned aerial vehicles. Various phenomena characterized by flow-induced vibrations are discussed, including limit cycle oscillations of plates and wing sections, vortex-induced and galloping oscillations of bluff bodies, vortex-induced vibrations of downstream structures, and atmospheric turbulence and gusts. It was found that linear or linearized modeling approaches are commonly employed to support the design phase of energy harvesters. As a result, highly nonlinear and coupled phenomena that characterize flow-induced vibrations are neglected in the design process. The Authors encourage a shift in the current design paradigm: considering coupled nonlinear phenomena, and adequate modeling tools to support their analysis, from a design limitation to a design opportunity. Special emphasis is placed on identifying designs and implementations applicable to aircraft configurations. Application fields of flow-induced vibrations-based energy harvesters are discussed including power supply for wireless sensor networks and simultaneous energy harvest and control. A large body of work on energy harvesters is included in this review journal. Whereas most of the references claim direct applications to unmanned aerial vehicles, it is apparent that, in most of the cases presented, the working principles and characteristics of the energy harvesters are incompatible with any aerospace applications. Finally, the challenges that hold back the integration of energy harvesting
A case report of vibration-induced hand comorbidities in a postwoman

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Violante Francesco S

2011-02-01

Full Text Available Abstract Background Prolonged exposure to hand-transmitted vibration is associated with an increased occurrence of symptoms and signs of disorders in the vascular, neurological and osteoarticular systems of the upper limbs. However, the available epidemiological evidence is derived from studies on high vibration levels caused by vibratory tools, whereas little is known about possible upper limb disorders caused by chronic exposure to low vibration levels emitted by fixed sources. Case presentation We present the case of a postwoman who delivered mail for 15 years using a low-powered motorcycle. The woman was in good health until 2002, when she was diagnosed with bilateral Raynaud's phenomenon. In March 2003 a bilateral carpal tunnel syndrome was electromyographically diagnosed; surgical treatment was ineffective. Further examinations in 2005 highlighted the presence of chronic tendonitis (right middle finger flexor. Risk assessment From 1987, for 15 years, our patient rode her motorcycle for 4 h/day, carrying a load of 20-30 kg. For about a quarter of the time she drove over country roads. Using the information collected about the tasks carried out every day by the postwoman and some measurements performed on both handles of the motorcycle, as well as on both iron parts of the handlebars, we reconstructed the woman's previous exposure to hand-arm vibration. 8-hour energy-equivalent frequency weighted acceleration was about 2.4 m/s2. The lifetime dose was 1.5 × 109(m2/s4hd. Conclusions The particular set of comorbidities presented by our patient suggests a common pathophysiological basis for all the diseases. Considering the level of exposure to vibrations and the lack of specific knowledge on the effects of vibration in women, we hypothesize an association between the work exposure and the onset of the diseases.
Portable optical fiber probe-based spectroscopic scanner for rapid cancer diagnosis: a new tool for intraoperative margin assessment.

Directory of Open Access Journals (Sweden)

Niyom Lue

Full Text Available There continues to be a significant clinical need for rapid and reliable intraoperative margin assessment during cancer surgery. Here we describe a portable, quantitative, optical fiber probe-based, spectroscopic tissue scanner designed for intraoperative diagnostic imaging of surgical margins, which we tested in a proof of concept study in human tissue for breast cancer diagnosis. The tissue scanner combines both diffuse reflectance spectroscopy (DRS and intrinsic fluorescence spectroscopy (IFS, and has hyperspectral imaging capability, acquiring full DRS and IFS spectra for each scanned image pixel. Modeling of the DRS and IFS spectra yields quantitative parameters that reflect the metabolic, biochemical and morphological state of tissue, which are translated into disease diagnosis. The tissue scanner has high spatial resolution (0.25 mm over a wide field of view (10 cm × 10 cm, and both high spectral resolution (2 nm and high spectral contrast, readily distinguishing tissues with widely varying optical properties (bone, skeletal muscle, fat and connective tissue. Tissue-simulating phantom experiments confirm that the tissue scanner can quantitatively measure spectral parameters, such as hemoglobin concentration, in a physiologically relevant range with a high degree of accuracy (<5% error. Finally, studies using human breast tissues showed that the tissue scanner can detect small foci of breast cancer in a background of normal breast tissue. This tissue scanner is simpler in design, images a larger field of view at higher resolution and provides a more physically meaningful tissue diagnosis than other spectroscopic imaging systems currently reported in literatures. We believe this spectroscopic tissue scanner can provide real-time, comprehensive diagnostic imaging of surgical margins in excised tissues, overcoming the sampling limitation in current histopathology margin assessment. As such it is a significant step in the development of a
Nonlinear convergence active vibration absorber for single and multiple frequency vibration control

Science.gov (United States)

Wang, Xi; Yang, Bintang; Guo, Shufeng; Zhao, Wenqiang

2017-12-01

This paper presents a nonlinear convergence algorithm for active dynamic undamped vibration absorber (ADUVA). The damping of absorber is ignored in this algorithm to strengthen the vibration suppressing effect and simplify the algorithm at the same time. The simulation and experimental results indicate that this nonlinear convergence ADUVA can help significantly suppress vibration caused by excitation of both single and multiple frequency. The proposed nonlinear algorithm is composed of equivalent dynamic modeling equations and frequency estimator. Both the single and multiple frequency ADUVA are mathematically imitated by the same mechanical structure with a mass body and a voice coil motor (VCM). The nonlinear convergence estimator is applied to simultaneously satisfy the requirements of fast convergence rate and small steady state frequency error, which are incompatible for linear convergence estimator. The convergence of the nonlinear algorithm is mathematically proofed, and its non-divergent characteristic is theoretically guaranteed. The vibration suppressing experiments demonstrate that the nonlinear ADUVA can accelerate the convergence rate of vibration suppressing and achieve more decrement of oscillation attenuation than the linear ADUVA.
Infrared spectroscopic and voltammetric study of adsorbed CO on stepped surfaces of copper monocrystalline electrodes

International Nuclear Information System (INIS)

Koga, O.; Teruya, S.; Matsuda, K.; Minami, M.; Hoshi, N.; Hori, Y.

2005-01-01

Voltammetric and infrared (IR) spectroscopic measurements were carried out to study adsorbed CO on two series of copper single crystal electrodes n(111)-(111) and n(111)-(100) in 0.1M KH 2 PO 4 +0.1M K 2 HPO 4 at 0 o C. Reversible voltammetric waves were observed below -0.55V versus SHE for adsorption of CO which displaces preadsorbed phosphate anions. The electric charge of the redox waves is proportional to the step atom density for both single crystal series. This fact indicates that phosphate anions are specifically adsorbed on the step sites below -0.55V versus SHE. Voltammetric measurements indicated that (111) terrace of Cu is covered with adsorbed CO below -0.5V versus SHE. Nevertheless, no IR absorption band of adsorbed CO is detected from (111) terrace. Presence of adsorbed CO on (111) terrace is presumed which is not visible by the potential difference spectroscopy used in the present work. IR spectroscopic measurements showed that CO is reversibly adsorbed with an on-top manner on copper single crystal electrodes of n(111)-(111) and n(111)-(100) with approximately same wavenumber of C?O stretching vibration of 2070cm -1 . The IR band intensity is proportional to the step atom density. Thus CO is adsorbed on (111) or (100) steps on the single crystal surfaces. An analysis of the IR band intensity suggested that one CO molecule is adsorbed on every two or more Cu step atom of the monocrystalline surface. The spectroscopic data were compared with those reported for uhv system. The C-O stretching wavenumber of adsorbed CO in the electrode-electrolyte system is 30-40cm -1 lower than those in uhv system
ROLE OF DISCRETE NATURE OF CHIP FORMATION AND NATURAL VIBRATIONS OF SYSTEM COMPONENTS IN CHATTER FORMATION DURING METAL CUTTING

Directory of Open Access Journals (Sweden)

A. K. M. Nurulamin

2010-05-01

case of thread cutting and turning the main vibrating component was identified as the tool holder and in the case of end milling the main vibrating components were the tool holder and the spindle. Severe vibration/chatter was found to appear during end milling when the tool and the spindle simultaneously entered into resonance. This occurred when the chip serration frequency got close to the spindle’s natural frequency, which was approximately twice the value of the natural frequency of the tool holder in the conducted experiments.
Effects of ambient vibrations on heritage buildings: overview and wireless dynamic monitoring application

International Nuclear Information System (INIS)

Monti, G.; Quaranta, G.; Fumagalli, F.; Marano, G.C.; Rea, R.; Nazzaro, B.

2015-01-01

Growing awareness of the negative effects due to ambient vibrations caused by transportations infrastructures in Historical centres is attributable to the high vulnerability of heritage buildings as a consequence of deterioration phenomena and damages that reduced the structural capacity of such valuable constructions over the past centuries. As the mobility demand increases, several cities hosting heritage buildings are subjected to raising traffic loadings, so that constructions of new infrastructures is often required. Hence, assessing the effects of short-term vibrations due to construction activities or the consequences of the long-term vibrations caused by traffic is very important for the preservation of cultural heritage. An operative approach for evaluating the effects of ambient vibrations based on experimental measurements is a useful tool when a new infrastructure is being built, and can support strategic decisions for the elaboration of transportation plans at the urban level. Therefore, an overview is here presented of existing studies, guidelines and codes that provide pertinent information on this topic. Of special importance is the analysis of existing proposed thresholds, i.e. limit values that, if compiled with, damage due to ambient vibrations is not likely to occur. On the basis of such overview, the selection of threshold values for the Flavian Amphitheater is discussed, along with current efforts towards a wireless dynamic monitoring of its dynamic response.
Semi-quantitative prediction of a multiple API solid dosage form with a combination of vibrational spectroscopy methods.

Science.gov (United States)

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

2016-05-30

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

Science.gov (United States)

Brinkley, D. J.

1980-09-01

Techniques for the calibration of vibration transducers used in the Aeronautical Quality Assurance Directorate of the British Ministry of Defence are presented. Following a review of the types of measurements necessary in the calibration of vibration transducers, the performance requirements of vibration transducers, which can be used to measure acceleration, velocity or vibration amplitude, are discussed, with particular attention given to the piezoelectric accelerometer. Techniques for the accurate measurement of sinusoidal vibration amplitude in reference-grade transducers are then considered, including the use of a position sensitive photocell and the use of a Michelson laser interferometer. Means of comparing the output of working-grade accelerometers with that of previously calibrated reference-grade devices are then outlined, with attention given to a method employing a capacitance bridge technique and a method to be used at temperatures between -50 and 200 C. Automatic calibration procedures developed to speed up the calibration process are outlined, and future possible extensions of system software are indicated.
A vibration sieve

Energy Technology Data Exchange (ETDEWEB)

Alekhin, S.A.; Denisenko, V.V.; Dzhalalov, M.G.; Kirichek, F.P.; Pitatel, Yu.A.; Prokopov, L.I.; Tikhonov, Yu.P.

1982-01-01

A vibration sieve is proposed which includes a vibration drive, a body and a screen installed on shock absorbers, a device for washing out the screen, and a subassembly for loading the material. To increase the operational reliability and effectiveness of the vibration sieve by improving the cleaning of the screen, the loading subassembly is equipped with a baffle with a lever which is hinged to it. The device for washing out the screen is made in the form of an electromagnet with a connecting rod, a switch and an eccentric, a friction ratchet mechanism and sprinkling systems. Here, the latter are interconnected, using a connecting rod, while the sprinkling system is installed on rollers under the screen. The electromagnetic switch is installed under the lever. The body is made with grooves for installing the sprinkling system. The vibration sieve is equipped with a switch which interacts with the connecting rod. The friction ratchet mechanism is equipped with a lug.
Recent Applications of Chemical Imaging to Pharmaceutical Process Monitoring and Quality Control

OpenAIRE

Gowen, A. A.; O'Donnell, Colm; Cullen, Patrick; Bell, S.

2008-01-01

Chemical Imaging (CI) is an emerging platform technology that integrates conventional imaging and spectroscopy to attain both spatial and spectral information from an object. Vibrational spectroscopic methods, such as Near Infrared (NIR) and Raman spectroscopy, combined with imaging are particularly useful for analysis of biological/pharmaceutical forms. The rapid, non-destructive and non-invasive features of CI mark its potential suitability as a process analytical tool for the pharmaceutica...
VIBRATION ISOLATION SYSTEM PROBABILITY ANALYSIS

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Smirnov Vladimir Alexandrovich

2012-10-01

Full Text Available The article deals with the probability analysis for a vibration isolation system of high-precision equipment, which is extremely sensitive to low-frequency oscillations even of submicron amplitude. The external sources of low-frequency vibrations may include the natural city background or internal low-frequency sources inside buildings (pedestrian activity, HVAC. Taking Gauss distribution into account, the author estimates the probability of the relative displacement of the isolated mass being still lower than the vibration criteria. This problem is being solved in the three dimensional space, evolved by the system parameters, including damping and natural frequency. According to this probability distribution, the chance of exceeding the vibration criteria for a vibration isolation system is evaluated. Optimal system parameters - damping and natural frequency - are being developed, thus the possibility of exceeding vibration criteria VC-E and VC-D is assumed to be less than 0.04.
Vibration Theory, Vol. 3

DEFF Research Database (Denmark)

Nielsen, Søren R. K.

The present textbook has been written based on previous lecture notes for a course on stochastic vibration theory that is being given on the 9th semester at Aalborg University for M. Sc. students in structural engineering. The present 4th edition of this textbook on linear stochastic vibration th...... theory is unchanged in comparison to the 3rd edition. Only a few errors have been corrected.......The present textbook has been written based on previous lecture notes for a course on stochastic vibration theory that is being given on the 9th semester at Aalborg University for M. Sc. students in structural engineering. The present 4th edition of this textbook on linear stochastic vibration...
Vibrational spectroscopic and dielectric properties investigations of phase transitions in KMgPO4 compound

Science.gov (United States)

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).
Structural coloration of metallic surfaces with micro/nano-structures induced by elliptical vibration texturing

Science.gov (United States)

Yang, Yang; Pan, Yayue; Guo, Ping

2017-04-01

Creating orderly periodic micro/nano-structures on metallic surfaces, or structural coloration, for control of surface apparent color and optical reflectivity has been an exciting research topic over the years. The direct applications of structural coloration include color marking, display devices, and invisibility cloak. This paper presents an efficient method to colorize metallic surfaces with periodic micro/nano-gratings using elliptical vibration texturing. When the tool vibration is coupled with a constant cutting velocity, controlled periodic ripples can be generated due to the overlapping tool trajectory. These periodic ripples with a wavelength near visible spectrum can act as micro-gratings to introduce iridescent colors. The proposed technique also provides a flexible method for color marking of metallic surfaces with arbitrary patterns and images by precise control of the spacing distance and orientation of induced micro/nano-ripples. Theoretical analysis and experimental results are given to demonstrate structural coloration of metals by a direct mechanical machining technique.
Hypersonic vibrations of Ag@SiO2 (cubic core)-shell nanospheres.

Science.gov (United States)

Sun, Jing Ya; Wang, Zhi Kui; Lim, Hock Siah; Ng, Ser Choon; Kuok, Meng Hau; Tran, Toan Trong; Lu, Xianmao

2010-12-28

The intriguing optical and catalytic properties of metal-silica core-shell nanoparticles, inherited from their plasmonic metallic cores together with the rich surface chemistry and increased stability offered by their silica shells, have enabled a wide variety of applications. In this work, we investigate the confined vibrational modes of a series of monodisperse Ag@SiO(2) (cubic core)-shell nanospheres synthesized using a modified Stöber sol-gel method. The particle-size dependence of their mode frequencies has been mapped by Brillouin light scattering, a powerful tool for probing hypersonic vibrations. Unlike the larger particles, the observed spheroidal-like mode frequencies of the smaller ones do not scale with inverse diameter. Interestingly, the onset of the deviation from this linearity occurs at a smaller particle size for higher-energy modes than for lower-energy ones. Finite element simulations show that the mode displacement profiles of the Ag@SiO(2) core-shells closely resemble those of a homogeneous SiO(2) sphere. Simulations have also been performed to ascertain the effects that the core shape and the relative hardness of the core and shell materials have on the vibrations of the core-shell as a whole. As the vibrational modes of a particle have a bearing on its thermal and mechanical properties, the findings would be of value in designing core-shell nanostructures with customized thermal and mechanical characteristics.
X-ray spectroscopic diagnostics of high-temperature dense plasmas created in different gaseous media

International Nuclear Information System (INIS)

Skobelev, I.Y.; Dyakin, V.M.; Faenov, A.Y.

1997-01-01

The investigations of emission x-ray spectra of multicharged ions of some chemical elements (S, F, Ar, Fr, O) have been carried out. These atoms are contained in gases and consequently can be used as diagnostic elements in a dense plasma focus experiments. The investigations were done in the dense high-temperature plasma (N e ∼ 10 21 cm -3 , T e ∼ 500 eV) created by laser heating of high-pressure gas puff targets, and X-ray spectrographs with a spherically bent mica crystals were used for spectra observations. Some new spectroscopic results (line identifications, high-precision wavelength measurements) have been obtained and have been applied to determine a spatial distribution of plasma parameters. It is shown that spectroscopic techniques used is a very suitable tool for studies of a plasma with complicated spatial structure
Hot Ground Vibration Tests

Data.gov (United States)

National Aeronautics and Space Administration — Ground vibration tests or modal surveys are routinely conducted to support flutter analysis for subsonic and supersonic vehicles. However, vibration testing...
Low Cost Digital Vibration Meter.

Science.gov (United States)

Payne, W Vance; Geist, Jon

2007-01-01

This report describes the development of a low cost, digital Micro Electro Mechanical System (MEMS) vibration meter that reports an approximation to the RMS acceleration of the vibration to which the vibration meter is subjected. The major mechanical element of this vibration meter is a cantilever beam, which is on the order of 500 µm in length, with a piezoresistor deposited at its base. Vibration of the device in the plane perpendicular to the cantilever beam causes it to bend, which produces a measurable change in the resistance of a piezoresistor. These changes in resistance along with a unique signal-processing scheme are used to determine an approximation to the RMS acceleration sensed by the device.
Spectroscopic surveys of LAMOST

International Nuclear Information System (INIS)

Zhao Yongheng

2015-01-01

The Large Sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST), a new type of reflecting Schmidt telescope, has been designed and produced in China. It marks a breakthrough for large scale spectroscopic survey observation in that both large aperture and wide field of view have been achieved. LAMOST has the highest spectrum acquisition rate, and from October 2011 to June 2014 it has obtained 4.13 million spectra of celestial objects, of which 3.78 million are spectra of stars, with the stellar parameters of 2.20 million stars included. (author)

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