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spectra</title> <meta name="description" content="Search results for: vibrational spectra"> <meta name="keywords" content="vibrational spectra"> <meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1, maximum-scale=1, user-scalable=no"> <meta charset="utf-8"> <link href="https://cdn.waset.org/favicon.ico" type="image/x-icon" rel="shortcut icon"> <link href="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/css/bootstrap.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/plugins/fontawesome/css/all.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/css/site.css?v=150220211555" rel="stylesheet"> </head> <body> <header> <div class="container"> <nav class="navbar navbar-expand-lg navbar-light"> <a class="navbar-brand" href="https://waset.org"> <img src="https://cdn.waset.org/static/images/wasetc.png" alt="Open Science Research Excellence" title="Open Science Research Excellence" /> </a> <button class="d-block d-lg-none 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action="https://publications.waset.org/abstracts/search"> <div id="custom-search-input"> <div class="input-group"> <i class="fas fa-search"></i> <input type="text" class="search-query" name="q" placeholder="Author, Title, Abstract, Keywords" value="vibrational spectra"> <input type="submit" class="btn_search" value="Search"> </div> </div> </form> </div> </div> <div class="row mt-3"> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Commenced</strong> in January 2007</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Frequency:</strong> Monthly</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Edition:</strong> International</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Paper Count:</strong> 826</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: vibrational spectra</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">826</span> Normal Coordinate Analysis, Molecular Structure, Vibrational, Electronic Spectra, and NMR Investigation of 4-Amino-3-Phenyl-1H-1,2,4-Triazole-5(4H)-Thione by Ab Initio HF and DFT Method</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Khaled%20Bahgat">Khaled Bahgat</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=4-amino-3-phenyl-1H-1" title="4-amino-3-phenyl-1H-1">4-amino-3-phenyl-1H-1</a>, <a href="https://publications.waset.org/abstracts/search?q=2" title="2">2</a>, <a href="https://publications.waset.org/abstracts/search?q=4-triazole-5%284H%29-thione" title="4-triazole-5(4H)-thione">4-triazole-5(4H)-thione</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20assignments" title=" vibrational assignments"> vibrational assignments</a>, <a href="https://publications.waset.org/abstracts/search?q=normal%20coordinate%20analysis" title=" normal coordinate analysis"> normal coordinate analysis</a>, <a href="https://publications.waset.org/abstracts/search?q=quantum%20mechanical%20calculations" title=" quantum mechanical calculations"> quantum mechanical calculations</a> </p> <a href="https://publications.waset.org/abstracts/18175/normal-coordinate-analysis-molecular-structure-vibrational-electronic-spectra-and-nmr-investigation-of-4-amino-3-phenyl-1h-124-triazole-54h-thione-by-ab-initio-hf-and-dft-method" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/18175.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">473</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">825</span> Temperature Measurements of Corona Discharge in the SF6-N2 Gas Mixture</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=A.%20Lemzadmi">A. Lemzadmi </a> </p> <p class="card-text"><strong>Abstract:</strong></p> Rotational and vibrational temperatures of the SF6-N2 gas mixture are spectroscopically measured over a pressure range of 2-14 bars. The spectra obtained of the light emission of the corona discharge were recorded with different values of pressure, voltage and current together with the variation of the position of the tip electrode. The emission of N2 is very dominant for different gas concentration and the second positive system 2S+ is the most important. The convolution method is used for the determination of the temperature. The Rotational temperature measurements of the plasma reveal gas temperatures in the range of 450-650°K and vibrational temperatures in the range of 1800-2200°K. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=rotational%20temperatures" title="rotational temperatures">rotational temperatures</a>, <a href="https://publications.waset.org/abstracts/search?q=corona%20discharges" title=" corona discharges"> corona discharges</a>, <a href="https://publications.waset.org/abstracts/search?q=SF6-N2%20gas%20mixture" title=" SF6-N2 gas mixture"> SF6-N2 gas mixture</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20temperatures" title=" vibrational temperatures"> vibrational temperatures</a> </p> <a href="https://publications.waset.org/abstracts/33622/temperature-measurements-of-corona-discharge-in-the-sf6-n2-gas-mixture" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/33622.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">463</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">824</span> Temperature Calculation for an Atmospheric Pressure Plasma Jet by Optical Emission Spectroscopy</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=H.%20Lee">H. Lee</a>, <a href="https://publications.waset.org/abstracts/search?q=Jr."> Jr.</a>, <a href="https://publications.waset.org/abstracts/search?q=L.%20Bo-ot"> L. Bo-ot</a>, <a href="https://publications.waset.org/abstracts/search?q=R.%20Tumlos"> R. Tumlos</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Ramos"> H. Ramos</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The objective of the study is to be able to calculate excitation and vibrational temperatures of a 2.45 GHz microwave-induced atmospheric pressure plasma jet. The plasma jet utilizes Argon gas as a primary working gas, while Nitrogen is utilized as a shroud gas for protecting the quartz tube from the plasma discharge. Through Optical Emission Spectroscopy (OES), various emission spectra were acquired from the plasma discharge. Selected lines from Ar I and N2 I emissions were used for the Boltzmann plot technique. The Boltzmann plots yielded values for the excitation and vibrational temperatures. The various values for the temperatures were plotted against varying parameters such as the gas flow rates. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=plasma%20jet" title="plasma jet">plasma jet</a>, <a href="https://publications.waset.org/abstracts/search?q=OES" title=" OES"> OES</a>, <a href="https://publications.waset.org/abstracts/search?q=Boltzmann%20plots" title=" Boltzmann plots"> Boltzmann plots</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20temperatures" title=" vibrational temperatures"> vibrational temperatures</a> </p> <a href="https://publications.waset.org/abstracts/12879/temperature-calculation-for-an-atmospheric-pressure-plasma-jet-by-optical-emission-spectroscopy" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/12879.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">713</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">823</span> Halogenated Methoxy- and Methyl-benzoic Acids: Joint Experimental and DFT Study For Molecular Structure, Vibrational Analysis, and Other Molecular Properties</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Boda%20Sreenivas">Boda Sreenivas</a>, <a href="https://publications.waset.org/abstracts/search?q=Lyathakula%20Ravindranath"> Lyathakula Ravindranath</a>, <a href="https://publications.waset.org/abstracts/search?q=Kanugula%20Srishailam"> Kanugula Srishailam</a>, <a href="https://publications.waset.org/abstracts/search?q=Byru%20Venkatram%20Reddy"> Byru Venkatram Reddy</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=ftir%2Framan%20spectra" title="ftir/raman spectra">ftir/raman spectra</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=NLO" title=" NLO"> NLO</a>, <a href="https://publications.waset.org/abstracts/search?q=homo-lumo" title=" homo-lumo"> homo-lumo</a>, <a href="https://publications.waset.org/abstracts/search?q=NBO" title=" NBO"> NBO</a>, <a href="https://publications.waset.org/abstracts/search?q=halogenated%20benzoic%20acids" title=" halogenated benzoic acids"> halogenated benzoic acids</a> </p> <a href="https://publications.waset.org/abstracts/162874/halogenated-methoxy-and-methyl-benzoic-acids-joint-experimental-and-dft-study-for-molecular-structure-vibrational-analysis-and-other-molecular-properties" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/162874.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">76</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">822</span> Study of the Ambiguity of Effective Hamiltonian for the Fundamental Degenerate States V3 of the Molecule 12CD4</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ouardi%20Okkacha">Ouardi Okkacha</a>, <a href="https://publications.waset.org/abstracts/search?q=Kaarour%20Abedlkrim"> Kaarour Abedlkrim</a>, <a href="https://publications.waset.org/abstracts/search?q=Meskine%20Mohamed"> Meskine Mohamed</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The effective Hamiltonians are widely used in molecular spectroscopy for the interpretation of the vibration-rotation spectra. Their construction is an ambiguous procedure due to the existence of unitary transformations that change the effective Hamiltonian but do not change its eigenvalues. As a consequence of this ambiguity, it may happen that some parameters of effective Hamiltonians cannot be recovered from experimental data in a unique way. The type of admissible transformations which keeps the operator form of the effective Hamiltonian unaltered and the number of empirically determinable parameters strongly depend on the symmetry type of a molecule (asymmetric top, spherical top, and so on) and on the degeneracy of the vibrational state. In this work, we report the study of the ambiguity of effective Hamiltonian for the fundamental degenerate states v3 of the Molecule 12CD4. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=12CD4" title="12CD4">12CD4</a>, <a href="https://publications.waset.org/abstracts/search?q=high-resolution%20infrared%20spectra" title=" high-resolution infrared spectra"> high-resolution infrared spectra</a>, <a href="https://publications.waset.org/abstracts/search?q=tetrahedral%20tensorial%20formalism" title=" tetrahedral tensorial formalism"> tetrahedral tensorial formalism</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20states" title=" vibrational states"> vibrational states</a>, <a href="https://publications.waset.org/abstracts/search?q=rovibrational%20line%20position%20analysis" title=" rovibrational line position analysis"> rovibrational line position analysis</a>, <a href="https://publications.waset.org/abstracts/search?q=XTDS" title=" XTDS"> XTDS</a>, <a href="https://publications.waset.org/abstracts/search?q=SPVIEW" title=" SPVIEW"> SPVIEW</a> </p> <a href="https://publications.waset.org/abstracts/19399/study-of-the-ambiguity-of-effective-hamiltonian-for-the-fundamental-degenerate-states-v3-of-the-molecule-12cd4" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/19399.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">415</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">821</span> Synthesis, Characterization and Antibacterial Screening of 3-Hydroxy-2-[3-(2/3/4-Methoxybenzoyl)Thioureido]Butyric Acid</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20S.%20M.%20Yusof">M. S. M. Yusof</a>, <a href="https://publications.waset.org/abstracts/search?q=R.%20Ramli"> R. Ramli</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20K.%20C.%20Soh"> S. K. C. Soh</a>, <a href="https://publications.waset.org/abstracts/search?q=N.%20Ismail"> N. Ismail</a>, <a href="https://publications.waset.org/abstracts/search?q=N.%20Ngah"> N. Ngah</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This study presents the synthesis of a series of methoxybenzoylthiourea amino acid derivatives. The compounds were obtained from the reactions between 2/3/4-methoxybenzoyl isothiocyanate with threonine. All of the compounds were characterized via mass spectrometry, <sup>1</sup>H and <sup>13</sup>C NMR spectrometry, UV-Vis spectrophotometer and FT-IR spectroscopy. Mass spectra for all of the compounds showed the presence of molecular ion [M]<sup>+</sup> peaks at <em>m</em>/<em>z</em> 312, which are in agreement to the calculated molecular weight. For <sup>1</sup>H NMR spectra, the presence of OC<em>H</em><sub>3</sub>, C=S-N<em>H</em> and C=O-N<em>H</em> protons were observed within range of δ<sub>H </sub>3.8-4.0 ppm, 11.1-11.5 ppm and 10.0-11.5 ppm, respectively. <sup>13</sup>C NMR spectra in all compounds displayed the presence of O<em>C</em>H<sub>3</sub>, <em>C</em>=O-NH,<em> C</em>=O-OH and <em>C</em>=S carbon resonances within range of δ<sub>C </sub>55.0-57.0 ppm, 165.0-168.0 ppm, 170.0-171.0 ppm and 180.0-182.0 ppm, respectively. In UV spectra, two absorption bands have been observed and both were assigned to the n-π* and π-π* transitions. Six vibrational modes of <em>v</em>(N-H), <em>v</em>(O-H), <em>v</em>(C=O-OH), <em>v</em>(C=O-NH), <em>v</em>(C=C) aromatic and <em>v</em>(C=S) appeared in the FT-IR spectra within the range of 3241-3467 cm<sup>-1</sup>, 2976-3302 cm<sup>-1</sup>, 1720-1768 cm<sup>-1</sup>, 1655-1672 cm<sup>-1</sup>, 1519-1525 cm<sup>-1</sup> and 754-763 cm<sup>-1</sup>, respectively. The antibacterial activity for all of the compounds was screened against <em>Staphylococcus aureus</em>, <em>Staphylococcus epidermidis</em>, <em>Salmonella typhimurium</em> and <em>Escherichia coli</em>. However, no activity was observed. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=methoxybenzoyl%20isothiocyanate" title="methoxybenzoyl isothiocyanate">methoxybenzoyl isothiocyanate</a>, <a href="https://publications.waset.org/abstracts/search?q=amino%20acid" title=" amino acid"> amino acid</a>, <a href="https://publications.waset.org/abstracts/search?q=threonine" title=" threonine"> threonine</a>, <a href="https://publications.waset.org/abstracts/search?q=antibacterial" title=" antibacterial"> antibacterial</a> </p> <a href="https://publications.waset.org/abstracts/68578/synthesis-characterization-and-antibacterial-screening-of-3-hydroxy-2-3-234-methoxybenzoylthioureidobutyric-acid" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/68578.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">332</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">820</span> Vibrational Behavior of Cylindrical Shells in Axial Magnetic Field</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Sedrak%20Vardanyan">Sedrak Vardanyan</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The investigation of the vibrational character of magnetic cylindrical shells placed in an axial magnetic field has important practical applications. In this work, we study the vibrational behaviour of such a cylindrical shell by making use of the so-called exact space treatment, which does not assume any hypothesis. We discuss the effects of several practically important boundary conditions on the vibrations of the described setup. We find that, for some cases of boundary conditions, e.g. clamped, simply supported or peripherally earthed, as well as for some values of the wave numbers, the vibrational frequencies of the shell are approximately zero. The theoretical and numerical exploration of this fact confirms that the vibrations are absent or attenuate very rapidly. For all the considered cases, the imaginary part of the frequencies is negative, which implies stability for the vibrational process. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=bending%20vibrational%20frequencies" title="bending vibrational frequencies">bending vibrational frequencies</a>, <a href="https://publications.waset.org/abstracts/search?q=exact%20space%20treatment" title=" exact space treatment"> exact space treatment</a>, <a href="https://publications.waset.org/abstracts/search?q=free%20vibrations" title=" free vibrations"> free vibrations</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20cylindrical%20shells" title=" magnetic cylindrical shells"> magnetic cylindrical shells</a> </p> <a href="https://publications.waset.org/abstracts/65224/vibrational-behavior-of-cylindrical-shells-in-axial-magnetic-field" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/65224.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">279</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">819</span> White Wine Discrimination Based on Deconvoluted Surface Enhanced Raman Spectroscopy Signals</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Dana%20Alina%20Magdas">Dana Alina Magdas</a>, <a href="https://publications.waset.org/abstracts/search?q=Nicoleta%20Simona%20Vedeanu"> Nicoleta Simona Vedeanu</a>, <a href="https://publications.waset.org/abstracts/search?q=Ioana%20Feher"> Ioana Feher</a>, <a href="https://publications.waset.org/abstracts/search?q=Rares%20Stiufiuc"> Rares Stiufiuc</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Food and beverages authentication using rapid and non-expensive analytical tools represents nowadays an important challenge. In this regard, the potential of vibrational techniques in food authentication has gained an increased attention during the last years. For wines discrimination, Raman spectroscopy appears more feasible to be used as compared with IR (infrared) spectroscopy, because of the relatively weak water bending mode in the vibrational spectroscopy fingerprint range. Despite this, the use of Raman technique in wine discrimination is in an early stage. Taking this into consideration, the wine discrimination potential of surface-enhanced Raman scattering (SERS) technique is reported in the present work. The novelty of this study, compared with the previously reported studies, concerning the application of vibrational techniques in wine discrimination consists in the fact that the present work presents the wines differentiation based on the individual signals obtained from deconvoluted spectra. In order to achieve wines classification with respect to variety, geographical origin and vintage, the peaks intensities obtained after spectra deconvolution were compared using supervised chemometric methods like Linear Discriminant Analysis (LDA). For this purpose, a set of 20 white Romanian wines from different viticultural Romanian regions four varieties, was considered. Chemometric methods applied directly to row SERS experimental spectra proved their efficiency, but discrimination markers identification found to be very difficult due to the overlapped signals as well as for the band shifts. By using this approach, a better general view related to the differences that appear among the wines in terms of compositional differentiation could be reached. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=chemometry" title="chemometry">chemometry</a>, <a href="https://publications.waset.org/abstracts/search?q=SERS" title=" SERS"> SERS</a>, <a href="https://publications.waset.org/abstracts/search?q=variety" title=" variety"> variety</a>, <a href="https://publications.waset.org/abstracts/search?q=wines%20discrimination" title=" wines discrimination"> wines discrimination</a> </p> <a href="https://publications.waset.org/abstracts/96140/white-wine-discrimination-based-on-deconvoluted-surface-enhanced-raman-spectroscopy-signals" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/96140.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">160</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">818</span> Vibrational Spectra and Nonlinear Optical Investigations of a Chalcone Derivative (2e)-3-[4-(Methylsulfanyl) Phenyl]-1-(3-Bromophenyl) Prop-2-En-1-One </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Amit%20Kumar">Amit Kumar</a>, <a href="https://publications.waset.org/abstracts/search?q=Archana%20Gupta"> Archana Gupta</a>, <a href="https://publications.waset.org/abstracts/search?q=Poonam%20Tandon"> Poonam Tandon</a>, <a href="https://publications.waset.org/abstracts/search?q=E.%20D.%20D%E2%80%99Silva"> E. D. D’Silva</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=MEP" title=" MEP"> MEP</a>, <a href="https://publications.waset.org/abstracts/search?q=NLO" title=" NLO"> NLO</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20spectra" title=" vibrational spectra"> vibrational spectra</a> </p> <a href="https://publications.waset.org/abstracts/54272/vibrational-spectra-and-nonlinear-optical-investigations-of-a-chalcone-derivative-2e-3-4-methylsulfanyl-phenyl-1-3-bromophenyl-prop-2-en-1-one" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/54272.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">221</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">817</span> Laser Cooling of Internal Degrees of Freedom of Molecules: Cesium Case</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=R.%20Horchani">R. Horchani</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Optical pumping technique with laser fields combined with photo-association of ultra-cold atoms leads to control on demand the vibrational and/or the rotational population of molecules. Here, we review the basic concepts and main steps should be followed, including the excitation schemes and detection techniques we use to achieve the ro-vibrational cooling of Cs2 molecules. We also discuss the extension of this technique to other molecules. In addition, we present a theoretical model used to support the experiment. These simulations can be widely used for the preparation of various experiments since they allow the optimization of several important experimental parameters. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=cold%20molecule" title="cold molecule">cold molecule</a>, <a href="https://publications.waset.org/abstracts/search?q=photo-association" title=" photo-association"> photo-association</a>, <a href="https://publications.waset.org/abstracts/search?q=optical%20pumping" title=" optical pumping"> optical pumping</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20and%20rotational%20cooling" title=" vibrational and rotational cooling"> vibrational and rotational cooling</a> </p> <a href="https://publications.waset.org/abstracts/45715/laser-cooling-of-internal-degrees-of-freedom-of-molecules-cesium-case" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/45715.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">301</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">816</span> The Inversion of Helical Twist Sense in Liquid Crystal by Spectroscopy Methods</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Anna%20Drzewicz">Anna Drzewicz</a>, <a href="https://publications.waset.org/abstracts/search?q=Marzena%20Tykarska"> Marzena Tykarska</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The chiral liquid crystal phases form the helicoidal structure, which is characterized by the helical pitch and the helical twist sense. In anticlinic smectic phase with antiferroelectric properties three types of helix temperature dependence have been obtained: increased helical pitch with temperature and right-handed helix, decreased helical pitch with temperature and left-handed helix and the inversion of both. The change of helical twist sense may be observed during the transition from one liquid crystal phase to another or within one phase for the same substance. According to Gray and McDonnell theory, the helical handedness depends on the absolute configuration of the assymetric carbon atom and its position related to the rigid core of the molecule. However, this theory does not explain the inversion of helical twist sense phenomenon. It is supposed, that it may be caused by the presence of different conformers with opposite handendess, which concentration may change with temperature. In this work, the inversion of helical twist sense in the chiral liquid crystals differing in the length of alkyl chain, in the substitution the benzene ring by fluorine atoms and in the type of helix handedness was tested by vibrational spectroscopy (infrared and raman spectroscopy) and by nuclear magnetic resonance spectroscopy. The results obtained from the vibrational spectroscopy confirm the presence of different conformers. Moreover, the analysis of nuclear magnetic resonance spectra is very useful to check, on which structural fragments the change of conformations are important for the change of helical twist sense. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=helical%20twist%20sense" title="helical twist sense">helical twist sense</a>, <a href="https://publications.waset.org/abstracts/search?q=liquid%20crystals" title=" liquid crystals"> liquid crystals</a>, <a href="https://publications.waset.org/abstracts/search?q=nuclear%20magnetic%20resonance%20spectroscopy" title=" nuclear magnetic resonance spectroscopy"> nuclear magnetic resonance spectroscopy</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20spectroscopy" title=" vibrational spectroscopy"> vibrational spectroscopy</a> </p> <a href="https://publications.waset.org/abstracts/95848/the-inversion-of-helical-twist-sense-in-liquid-crystal-by-spectroscopy-methods" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/95848.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">282</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">815</span> Structural and Vibrational Studies of Ni Alx Fe2-x O4 Ferrites </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Kamel%20Ta%C4%B1b%C4%B1">Kamel Taıbı</a>, <a href="https://publications.waset.org/abstracts/search?q=Abdelmadjid%20Rais"> Abdelmadjid Rais</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Nickel–Aluminium ferrites with the general formula Ni Alx Fe2-x O4 (0 ≤ x ≤ 1) were studied using X-ray diffraction, Infra Red and Raman spectroscopy. XRD diffraction patterns and their Reitveld refinements show that all samples have a pure single-phase cubic spinel structure. From these patterns, the lattice parameters of these samples have been calculated and compared with those predicted theoretically. Most of the values were found to decrease with increasing Al content. Infra Red spectra showed two significant absorption bands. The high band corresponds to tetrahedral (A) sites and the lower band to octahedral [B] sites, thus confirming the single phase spinel structure. For all compositions, Raman spectra show the five active modes A1g + E1g + 3 T2g of the motion of O2- ions and both the A-site and B-site ions. The Raman frequencies trend with aluminium concentration show a blue shift for all modes consistent with the replacement of Fe3+ by lower mass Al3+. Composition dependence of the Raman frequency modes is discussed in relationship with the cations distribution among the A-sites and B-sites. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ni-Al%20ferrites" title="Ni-Al ferrites">Ni-Al ferrites</a>, <a href="https://publications.waset.org/abstracts/search?q=spinel%20structure" title=" spinel structure"> spinel structure</a>, <a href="https://publications.waset.org/abstracts/search?q=XRD" title=" XRD"> XRD</a>, <a href="https://publications.waset.org/abstracts/search?q=Raman%20spectroscopy" title=" Raman spectroscopy"> Raman spectroscopy</a> </p> <a href="https://publications.waset.org/abstracts/19673/structural-and-vibrational-studies-of-ni-alx-fe2-x-o4-ferrites" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/19673.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">374</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">814</span> The Exploration of the Physical Properties of the Combinations of Selenium-Based Ternary Chalcogenides AScSe₂ (A=K, Cs) for Photovoltaic Applications</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ayesha%20Asma">Ayesha Asma</a>, <a href="https://publications.waset.org/abstracts/search?q=Aqsa%20Arooj"> Aqsa Arooj</a> </p> <p class="card-text"><strong>Abstract:</strong></p> It is an essential need in this era of Science and Technology to investigate some unique and appropriate materials for optoelectronic applications. Here, we deliberated, for the first time, the structural, optoelectronic, mechanical, vibrational, and thermo dynamical properties of hexagonal structure selenium-based ternary chalcogenides AScSe₂ (A= K, Cs) by using Perdew-Burke-Ernzerhof Generalized-Gradient-Approximation (PBE-GGA). The lattice angles for these materials are found as α=β=90o and γ=120o. KScSe₂ optimized with lattice parameters a=b=4.3 (Å), c=7.81 (Å) whereas CsScSe₂ got relaxed at a=b=4.43 (Å) and c=8.51 (Å). However, HSE06 functional has overestimated the lattice parameters to the extent that for KScSe₂ a=b=4.92 (Å), c=7.10 (Å), and CsScSe₂ a=b=5.15 (Å), c=7.09 (Å). The energy band gap of these materials calculated via PBE-GGA and HSE06 functionals confirms their semiconducting nature. Concerning Born’s criteria, these materials are mechanically stable ones. Moreover, the temperature dependence of thermodynamic potentials and specific heat at constant volume are also determined while using the harmonic approximation. The negative values of free energy ensure their thermodynamic stability. The vibrational modes are calculated by plotting the phonon dispersion and the vibrational density of states (VDOS), where infrared (IR) and Raman spectroscopy are used to characterize the vibrational modes. The various optical parameters are examined at a smearing value of 0.5eV. These parameters unveil that these materials are good absorbers of incident light in ultra-violet (UV) regions and may be utilized in photovoltaic applications. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=structural" title="structural">structural</a>, <a href="https://publications.waset.org/abstracts/search?q=optimized" title=" optimized"> optimized</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational" title=" vibrational"> vibrational</a>, <a href="https://publications.waset.org/abstracts/search?q=ultraviolet" title=" ultraviolet"> ultraviolet</a> </p> <a href="https://publications.waset.org/abstracts/186437/the-exploration-of-the-physical-properties-of-the-combinations-of-selenium-based-ternary-chalcogenides-ascse2-ak-cs-for-photovoltaic-applications" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/186437.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">42</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">813</span> Thin Films of Copper Oxide Deposited by Sol-Gel Spin Coating Method: Effect of Annealing Temperature on Structural and Optical Properties</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Touka%20Nassim">Touka Nassim</a>, <a href="https://publications.waset.org/abstracts/search?q=Tabli%20Dalila"> Tabli Dalila</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this study, CuO thin films synthesized via simple sol-gel method, have been deposited on glass substrates by the spin coating technique and annealed at various temperatures. Samples were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM), Fourier-transform infrared (FT-IR) and Raman spectroscopy, and UV-visible spectroscopy. The structural characterization by XRD reveals that the as prepared films were tenorite phase and have a high level of purity and crystallinity. The crystallite size of the CuO films was affected by the annealing temperature and was estimated in the range 20-31.5 nm. SEM images show a homogeneous distribution of spherical nanoparticles over the surface of the annealed films at 350 and 450 °C. Vibrational Spectroscopy revealed vibration modes specific to CuO with monolithic structure on the Raman spectra at 289 cm−1 and on FT-IR spectra around 430-580 cm−1. Electronic investigation performed by UV–Visible spectroscopy showed that the films have high absorbance in the visible region and their optical band gap increases from 2.40 to 2.66 eV (blue shift) with increasing annealing temperature from 350 to 550 °C. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Sol-gel" title="Sol-gel">Sol-gel</a>, <a href="https://publications.waset.org/abstracts/search?q=Spin%20coating%20method" title=" Spin coating method"> Spin coating method</a>, <a href="https://publications.waset.org/abstracts/search?q=Copper%20oxide" title=" Copper oxide"> Copper oxide</a>, <a href="https://publications.waset.org/abstracts/search?q=Thin%20films" title=" Thin films"> Thin films</a> </p> <a href="https://publications.waset.org/abstracts/123398/thin-films-of-copper-oxide-deposited-by-sol-gel-spin-coating-method-effect-of-annealing-temperature-on-structural-and-optical-properties" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/123398.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">160</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">812</span> Ab Initio Spectroscopic Study of the Electronic Properties of the (Bana)+ Molecular Ion</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Tahani%20H.%20Alluhaybi">Tahani H. Alluhaybi</a>, <a href="https://publications.waset.org/abstracts/search?q=Leila%20Mejrissi"> Leila Mejrissi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In the present theoretical study, we investigated adiabatically the electronic structure of the (BaNa)+ by the use of the ab initio calculation. We optimized a large atomic GTO basis set for Na and Ba atoms. The (BaNa)+ molecular ion is considered a two-electron thank to a non-empirical pseudo-potentials approach applied to Ba and Na cores with the Core Polarization Potentials operator (CPP). Then, we performed the Full Configuration Interaction (FCI) method. Accordingly, we calculated the adiabatic Potential Energy Curves (PECs) and their spectroscopic constants (well depth De, transition energies Te, the equilibrium distances Re, vibrational constant ⍵e, and anharmonic constant ⍵exe) for 10 electronic states in Σ+ symmetry. Then we determined the vibrational level energies and their spacing, and the electric Permanent Dipole Moments (PDM). <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio" title="Ab initio">Ab initio</a>, <a href="https://publications.waset.org/abstracts/search?q=dipole%20moment" title=" dipole moment"> dipole moment</a>, <a href="https://publications.waset.org/abstracts/search?q=non-empirical%20pseudo-potential" title=" non-empirical pseudo-potential"> non-empirical pseudo-potential</a>, <a href="https://publications.waset.org/abstracts/search?q=potential%20energy%20curves" title=" potential energy curves"> potential energy curves</a>, <a href="https://publications.waset.org/abstracts/search?q=spectroscopic%20constants" title=" spectroscopic constants"> spectroscopic constants</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20energy" title=" vibrational energy"> vibrational energy</a> </p> <a href="https://publications.waset.org/abstracts/152989/ab-initio-spectroscopic-study-of-the-electronic-properties-of-the-bana-molecular-ion" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/152989.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">113</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">811</span> The Microwave and Far Infrared Spectra of Acetaldehyde-d1 in vt=2</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=A.%20Larrousi">A. Larrousi</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Elkeurti"> M. Elkeurti</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Amara"> K. Amara</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Zemouli"> M. Zemouli</a>, <a href="https://publications.waset.org/abstracts/search?q=L.%20H.%20Coudert"> L. H. Coudert</a>, <a href="https://publications.waset.org/abstracts/search?q=I.%20R.%20Medvedev"> I. R. Medvedev</a>, <a href="https://publications.waset.org/abstracts/search?q=F.%20C.%20De%20Lucia"> F. C. De Lucia</a>, <a href="https://publications.waset.org/abstracts/search?q=Atsuko%20Maeda"> Atsuko Maeda</a>, <a href="https://publications.waset.org/abstracts/search?q=R.%20W.%20C.%20McKellar"> R. W. C. McKellar</a>, <a href="https://publications.waset.org/abstracts/search?q=D.%20Appadoo"> D. Appadoo</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Experimental and theoretical investigations of the microwave and far infrared spectra of CH3COD are reported. Two hundred twelve lines were identified in the far infrared spectrum recorded using the Canadian synchrotron radiation light source. Two thousand one hundred and sixty-eight lines in vt=0,1 and 216 in vt=2 have been measured in the microwave spectrum obtained using the fast scan submillimeter spectroscopic technique. A global analysis of the new data and of already available microwave lines has been carried out and yielded values for rotation–torsion parameters. The unitless weighted standard deviation of the fit is 1.6. 46 parameters and 216 lines were identified. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=CH3COD" title="CH3COD">CH3COD</a>, <a href="https://publications.waset.org/abstracts/search?q=torsion" title=" torsion"> torsion</a>, <a href="https://publications.waset.org/abstracts/search?q=the%20microwave%20spectra" title=" the microwave spectra"> the microwave spectra</a>, <a href="https://publications.waset.org/abstracts/search?q=far%20infrared%20spectra%20high%20resolution" title=" far infrared spectra high resolution"> far infrared spectra high resolution</a> </p> <a href="https://publications.waset.org/abstracts/18891/the-microwave-and-far-infrared-spectra-of-acetaldehyde-d1-in-vt2" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/18891.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">357</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">810</span> Rare-Earth Ions Doped Lithium Niobate Crystals: Luminescence and Raman Spectroscopy </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ninel%20Kokanyan">Ninel Kokanyan</a>, <a href="https://publications.waset.org/abstracts/search?q=Edvard%20Kokanyan"> Edvard Kokanyan</a>, <a href="https://publications.waset.org/abstracts/search?q=Anush%20Movsesyan"> Anush Movsesyan</a>, <a href="https://publications.waset.org/abstracts/search?q=Marc%20D.%20%20Fontana"> Marc D. Fontana</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Lithium Niobate (LN) is one of the widely used ferroelectrics having a wide number of applications such as phase-conjugation, holographic storage, frequency doubling, SAW sensors. Furthermore, the possibility of doping with rare-earth ions leads to new laser applications. Ho and Tm dopants seem interesting due to laser emission obtained at around 2 µm. Raman spectroscopy is a powerful spectroscopic technique providing a possibility to obtain a number of information about physicochemical and also optical properties of a given material. Polarized Raman measurements were carried out on Ho and Tm doped LN crystals with excitation wavelengths of 532nm and 785nm. In obtained Raman anti-Stokes spectra, we detect expected modes according to Raman selection rules. In contrast, Raman Stokes spectra are significantly different compared to what is expected by selection rules. Additional forbidden lines are detected. These lines have quite high intensity and are well defined. Moreover, the intensity of mentioned additional lines increases with an increase of Ho or Tm concentrations in the crystal. These additional lines are attributed to emission lines reflecting the photoluminescence spectra of these crystals. It means that in our case we were able to detect, within a very good resolution, in the same Stokes spectrum, the transitions between the electronic states, and the vibrational states as well. The analysis of these data is reported as a function of Ho and Tm content, for different polarizations and wavelengths, of the incident laser beam. Results also highlight additional information about π and σ polarizations of crystals under study. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=lithium%20niobate" title="lithium niobate">lithium niobate</a>, <a href="https://publications.waset.org/abstracts/search?q=Raman%20spectroscopy" title=" Raman spectroscopy"> Raman spectroscopy</a>, <a href="https://publications.waset.org/abstracts/search?q=luminescence" title=" luminescence"> luminescence</a>, <a href="https://publications.waset.org/abstracts/search?q=rare-earth%20ions%20doped%20lithium%20niobate" title=" rare-earth ions doped lithium niobate"> rare-earth ions doped lithium niobate</a> </p> <a href="https://publications.waset.org/abstracts/94217/rare-earth-ions-doped-lithium-niobate-crystals-luminescence-and-raman-spectroscopy" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/94217.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">221</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">809</span> Three-Dimensional Vibration Characteristics of Piezoelectric Semi-Spherical Shell</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Yu-Hsi%20Huang">Yu-Hsi Huang</a>, <a href="https://publications.waset.org/abstracts/search?q=Ying-Der%20Tsai"> Ying-Der Tsai</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Piezoelectric circular plates can provide out-of-plane vibrational displacements on low frequency and in-plane vibrational displacements on high frequency. Piezoelectric semi-spherical shell, which is double-curvature structure, can induce three-dimensional vibrational displacements over a large frequency range. In this study, three-dimensional vibrational characteristics of piezoelectric semi-spherical shells with free boundary conditions are investigated using three experimental methods and finite element numerical modeling. For the experimental measurements, amplitude-fluctuation electronic speckle pattern interferometry (AF-ESPI) is used to obtain resonant frequencies and radial and azimuthal mode shapes. This optical technique utilizes a full-field and non-contact optical system that measures both the natural frequency and corresponding vibration mode shape simultaneously in real time. The second experimental technique used, laser displacement meter is a point-wise displacement measurement method that determines the resonant frequencies of the piezoelectric shell. An impedance analyzer is used to determine the in-plane resonant frequencies of the piezoelectric semi-spherical shell. The experimental results of the resonant frequencies and mode shapes for the piezoelectric shell are verified with the result from finite element analysis. Excellent agreement between the experimental measurements and numerical calculation is presented on the three-dimensional vibrational characteristics of the piezoelectric semi-spherical shell. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=piezoelectric%20semi-spherical%20shell" title="piezoelectric semi-spherical shell">piezoelectric semi-spherical shell</a>, <a href="https://publications.waset.org/abstracts/search?q=mode%20shape" title=" mode shape"> mode shape</a>, <a href="https://publications.waset.org/abstracts/search?q=resonant%20frequency" title=" resonant frequency"> resonant frequency</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20speckle%20pattern%20interferometry" title=" electronic speckle pattern interferometry"> electronic speckle pattern interferometry</a>, <a href="https://publications.waset.org/abstracts/search?q=radial%20vibration" title=" radial vibration"> radial vibration</a>, <a href="https://publications.waset.org/abstracts/search?q=azimuthal%20vibration" title=" azimuthal vibration"> azimuthal vibration</a> </p> <a href="https://publications.waset.org/abstracts/81423/three-dimensional-vibration-characteristics-of-piezoelectric-semi-spherical-shell" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/81423.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">234</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">808</span> Theoretical Studies on the Formation Constant, Geometry, Vibrational Frequencies and Electronic Properties Dinuclear Molybdenum Complexes</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Mahboobeh%20Mohadeszadeh">Mahboobeh Mohadeszadeh</a>, <a href="https://publications.waset.org/abstracts/search?q=Behzad%20Padidaran%20Moghaddam"> Behzad Padidaran Moghaddam</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In order to measuring dinuclear molybdenum complexes formation constant First,the reactants and the products were optimized separately and then, their frequencies were measured. In next level , with using Hartree-fock (HF) and density functional theory (DFT) methods ,Theoretical studies on the geometrical parameters, electronic properties and vibrational frequencies of dinuclear molybdenum complexes [C40H44Mo2N2O20] were investigated . These calculations were performed with the B3LYP, BPV86, B3PW91 and HF theoretical method using the LANL2DZ (for Mo’s) + 6-311G (for others) basis sets. To estimate the error rate between theoretical data and experimental data, RSquare , SError and RMS values that according with the theoretical and experimental parameters found out DFT methods has more integration with experimental data compare to HF methods. In addition, through electron specification of compounds, the percentage of atomic orbital’s attendance in making molecular orbital’s, atoms electrical charge, the sustainable energy resulting and also HOMO and LUMO orbital’s energy achieved. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=geometrical%20parameters" title="geometrical parameters">geometrical parameters</a>, <a href="https://publications.waset.org/abstracts/search?q=hydrogen%20bonding" title=" hydrogen bonding"> hydrogen bonding</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20frequencies" title=" vibrational frequencies"> vibrational frequencies</a> </p> <a href="https://publications.waset.org/abstracts/30865/theoretical-studies-on-the-formation-constant-geometry-vibrational-frequencies-and-electronic-properties-dinuclear-molybdenum-complexes" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/30865.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">274</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">807</span> Ergonomical Study of Hand-Arm Vibrational Exposure in a Gear Manufacturing Plant in India</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Santosh%20Kumar">Santosh Kumar</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Muralidhar"> M. Muralidhar</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The term ‘ergonomics’ is derived from two Greek words: ‘ergon’, meaning work and ‘nomoi’, meaning natural laws. Ergonomics is the study of how working conditions, machines and equipment can be arranged in order that people can work with them more efficiently. In this research communication an attempt has been made to study the effect of hand-arm vibrational exposure on the workers of a gear manufacturing plant by comparison of potential Carpal Tunnel Syndrome (CTS) symptoms and effect of different exposure levels of vibration on occurrence of CTS in actual industrial environment. Chi square test and correlation analysis have been considered for statistical analysis. From Chi square test, it has been found that the potential CTS symptoms occurrence is significantly dependent on the level of vibrational exposure. Data analysis indicates that 40.51% workers having potential CTS symptoms are exposed to vibration. Correlation analysis reveals that potential CTS symptoms are significantly correlated with exposure to level of vibration from handheld tools and to repetitive wrist movements. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=CTS%20symptoms" title="CTS symptoms">CTS symptoms</a>, <a href="https://publications.waset.org/abstracts/search?q=hand-arm%20vibration" title=" hand-arm vibration"> hand-arm vibration</a>, <a href="https://publications.waset.org/abstracts/search?q=ergonomics" title=" ergonomics"> ergonomics</a>, <a href="https://publications.waset.org/abstracts/search?q=physical%20tests" title=" physical tests"> physical tests</a> </p> <a href="https://publications.waset.org/abstracts/38245/ergonomical-study-of-hand-arm-vibrational-exposure-in-a-gear-manufacturing-plant-in-india" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/38245.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">371</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">806</span> Excitonic Refractive Index Change in High Purity GaAs Modulator at Room Temperature for Optical Fiber Communication Network</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Durga%20Prasad%20Sapkota">Durga Prasad Sapkota</a>, <a href="https://publications.waset.org/abstracts/search?q=Madhu%20Sudan%20Kayastha"> Madhu Sudan Kayastha</a>, <a href="https://publications.waset.org/abstracts/search?q=Koichi%20Wakita"> Koichi Wakita</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this paper, we have compared and analyzed the electron absorption properties between with and without excitonic effect bulk in high purity GaAs spatial light modulator for an optical fiber communication network. The electroabsorption properties such as absorption spectra, change in absorption spectra, change in refractive index and extinction ratio have been calculated. We have also compared the result of absorption spectra and change in absorption spectra with the experimental results and found close agreement with experimental results. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=exciton" title="exciton">exciton</a>, <a href="https://publications.waset.org/abstracts/search?q=refractive%20index%20change" title=" refractive index change"> refractive index change</a>, <a href="https://publications.waset.org/abstracts/search?q=extinction%20ratio" title=" extinction ratio"> extinction ratio</a>, <a href="https://publications.waset.org/abstracts/search?q=GaAs" title=" GaAs"> GaAs</a> </p> <a href="https://publications.waset.org/abstracts/22596/excitonic-refractive-index-change-in-high-purity-gaas-modulator-at-room-temperature-for-optical-fiber-communication-network" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/22596.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">575</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">805</span> An Ab Initio Molecular Orbital Theory and Density Functional Theory Study of Fluorous 1,3-Dion Compounds </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=S.%20Ghammamy">S. Ghammamy</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Mirzaabdollahiha"> M. Mirzaabdollahiha</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Quantum mechanical calculations of energies, geometries, and vibrational wavenumbers of fluorous 1,3-dion compounds are carried out using density functional theory (DFT/B3LYP) method with LANL2DZ basis sets. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. The thermodynamic functions of fluorous 1,3-dion compounds have been performed at B3LYP/LANL2DZ basis sets. The theoretical spectrograms for F NMR spectra of fluorous 1,3-dion compounds have also been constructed. The F NMR nuclear shieldings of fluoride ligands in fluorous 1,3-dion compounds have been studied quantum chemical. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=density%20function%20theory" title="density function theory">density function theory</a>, <a href="https://publications.waset.org/abstracts/search?q=natural%20bond%20orbital" title=" natural bond orbital"> natural bond orbital</a>, <a href="https://publications.waset.org/abstracts/search?q=HOMO" title=" HOMO"> HOMO</a>, <a href="https://publications.waset.org/abstracts/search?q=LOMO" title=" LOMO"> LOMO</a>, <a href="https://publications.waset.org/abstracts/search?q=fluorous" title=" fluorous"> fluorous</a> </p> <a href="https://publications.waset.org/abstracts/5829/an-ab-initio-molecular-orbital-theory-and-density-functional-theory-study-of-fluorous-13-dion-compounds" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/5829.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">389</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">804</span> Structural, Elastic, Vibrational and Thermal Properties of Perovskites AHfO3 (a=Ba,Sr,Eu)</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=H.%20Krarcha">H. Krarcha</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The structural, elastic, vibrational and thermal properties of AHfO3 compounds with the cubic perovskites structure have been investigated, by employing a first principles method, using the plane wave pseudo potential calculations (PP-PW), based on the density functional theory (DFT), within the local density approximation (LDA). The optimized lattice parameters, independent elastic constants (C11, C12 and C44), bulk modulus (B), compressibility (b), shear modulus (G), Young’s modulus (Y ), Poisson’s ratio (n), Lame´’s coefficients (m, l), as well as band structure, density of states and electron density distributions are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time the numerical estimates of elastic parameters of the polycrystalline AHfO3 ceramics (in framework of the VoigteReusseHill approximation) are performed. The quasi-harmonic Debye model, by means of total energy versus volume calculations obtained with the FP-LAPW method, is applied to study the thermal and vibrational effects. Predicted temperature and pressure effects on the structural parameters, thermal expansions, heat capacities, and Debye temperatures are determined from the non-equilibrium Gibbs functions. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Hafnium" title="Hafnium">Hafnium</a>, <a href="https://publications.waset.org/abstracts/search?q=elastic%20propreties" title=" elastic propreties"> elastic propreties</a>, <a href="https://publications.waset.org/abstracts/search?q=first%20principles%20calculation" title=" first principles calculation"> first principles calculation</a>, <a href="https://publications.waset.org/abstracts/search?q=perovskite" title=" perovskite"> perovskite</a> </p> <a href="https://publications.waset.org/abstracts/32692/structural-elastic-vibrational-and-thermal-properties-of-perovskites-ahfo3-abasreu" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/32692.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">381</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">803</span> Mechanical Properties, Vibrational Response and Flow-Field Analysis of Staghorn Coral Skeleton, Acropora cervicornis</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Alejandro%20Carrasco-Pena">Alejandro Carrasco-Pena</a>, <a href="https://publications.waset.org/abstracts/search?q=Mahmoud%20Omer"> Mahmoud Omer</a>, <a href="https://publications.waset.org/abstracts/search?q=Nina%20Orlovskaya"> Nina Orlovskaya</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The results of studies of microstructure, mechanical behavior, vibrational response, and flow field analysis of critically endangered staghorn coral (Acropora cervicornis) skeletons are reported. The CaCO₃ aragonite structure of a chemically-cleaned coral skeleton of A. cervicornis was studied by optical microscopy and computer tomography. The mechanical behavior was studied using uniaxial compression and Vickers hardness technique. The average maximum stress measured during skeleton uniaxial compression was 10.7 ± 2.24 MPa and Vickers hardness was 3.56 ± 0.31 GPa. The vibrational response of the aragonite structure was studied by micro-Raman spectroscopy, which showed a substantial dependence of the structure on applied compressive stress. The flow-field around a single coral skeleton forming vortices in the wake of the moving skeleton was measured using Particle Image Velocimetry (PIV). The results are important for further analysis of time-dependent mechanical fatigue behavior and predicting the lifetime of staghorn corals. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=failure" title="failure">failure</a>, <a href="https://publications.waset.org/abstracts/search?q=mechanical%20properties" title=" mechanical properties"> mechanical properties</a>, <a href="https://publications.waset.org/abstracts/search?q=microstructure" title=" microstructure"> microstructure</a>, <a href="https://publications.waset.org/abstracts/search?q=Raman%20spectroscopy" title=" Raman spectroscopy"> Raman spectroscopy</a> </p> <a href="https://publications.waset.org/abstracts/108257/mechanical-properties-vibrational-response-and-flow-field-analysis-of-staghorn-coral-skeleton-acropora-cervicornis" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/108257.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">155</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">802</span> Distinguishing between Bacterial and Viral Infections Based on Peripheral Human Blood Tests Using Infrared Microscopy and Multivariate Analysis</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=H.%20Agbaria">H. Agbaria</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Salman"> A. Salman</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Huleihel"> M. Huleihel</a>, <a href="https://publications.waset.org/abstracts/search?q=G.%20Beck"> G. Beck</a>, <a href="https://publications.waset.org/abstracts/search?q=D.%20H.%20Rich"> D. H. Rich</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Mordechai"> S. Mordechai</a>, <a href="https://publications.waset.org/abstracts/search?q=J.%20Kapelushnik"> J. Kapelushnik</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Viral and bacterial infections are responsible for variety of diseases. These infections have similar symptoms like fever, sneezing, inflammation, vomiting, diarrhea and fatigue. Thus, physicians may encounter difficulties in distinguishing between viral and bacterial infections based on these symptoms. Bacterial infections differ from viral infections in many other important respects regarding the response to various medications and the structure of the organisms. In many cases, it is difficult to know the origin of the infection. The physician orders a blood, urine test, or 'culture test' of tissue to diagnose the infection type when it is necessary. Using these methods, the time that elapses between the receipt of patient material and the presentation of the test results to the clinician is typically too long ( > 24 hours). This time is crucial in many cases for saving the life of the patient and for planning the right medical treatment. Thus, rapid identification of bacterial and viral infections in the lab is of great importance for effective treatment especially in cases of emergency. Blood was collected from 50 patients with confirmed viral infection and 50 with confirmed bacterial infection. White blood cells (WBCs) and plasma were isolated and deposited on a zinc selenide slide, dried and measured under a Fourier transform infrared (FTIR) microscope to obtain their infrared absorption spectra. The acquired spectra of WBCs and plasma were analyzed in order to differentiate between the two types of infections. In this study, the potential of FTIR microscopy in tandem with multivariate analysis was evaluated for the identification of the agent that causes the human infection. The method was used to identify the infectious agent type as either bacterial or viral, based on an analysis of the blood components [i.e., white blood cells (WBC) and plasma] using their infrared vibrational spectra. The time required for the analysis and evaluation after obtaining the blood sample was less than one hour. In the analysis, minute spectral differences in several bands of the FTIR spectra of WBCs were observed between groups of samples with viral and bacterial infections. By employing the techniques of feature extraction with linear discriminant analysis (LDA), a sensitivity of ~92 % and a specificity of ~86 % for an infection type diagnosis was achieved. The present preliminary study suggests that FTIR spectroscopy of WBCs is a potentially feasible and efficient tool for the diagnosis of the infection type. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=viral%20infection" title="viral infection">viral infection</a>, <a href="https://publications.waset.org/abstracts/search?q=bacterial%20infection" title=" bacterial infection"> bacterial infection</a>, <a href="https://publications.waset.org/abstracts/search?q=linear%20discriminant%20analysis" title=" linear discriminant analysis"> linear discriminant analysis</a>, <a href="https://publications.waset.org/abstracts/search?q=plasma" title=" plasma"> plasma</a>, <a href="https://publications.waset.org/abstracts/search?q=white%20blood%20cells" title=" white blood cells"> white blood cells</a>, <a href="https://publications.waset.org/abstracts/search?q=infrared%20spectroscopy" title=" infrared spectroscopy"> infrared spectroscopy</a> </p> <a href="https://publications.waset.org/abstracts/68593/distinguishing-between-bacterial-and-viral-infections-based-on-peripheral-human-blood-tests-using-infrared-microscopy-and-multivariate-analysis" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/68593.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">224</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">801</span> Thermodynamic Trends in Co-Based Alloys via Inelastic Neutron Scattering</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Paul%20Stonaha">Paul Stonaha</a>, <a href="https://publications.waset.org/abstracts/search?q=Mariia%20Romashchenko"> Mariia Romashchenko</a>, <a href="https://publications.waset.org/abstracts/search?q=Xaio%20Xu"> Xaio Xu</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Magnetic shape memory alloys (MSMAs) are promising technological materials for a range of fields, from biomaterials to energy harvesting. We have performed inelastic neutron scattering on two powder samples of cobalt-based high-entropy MSMAs across a range of temperatures in an effort to compare calculations of thermodynamic properties (entropy, specific heat, etc.) to the measured ones. The measurements were correct for multiphonon scattering and multiple scattering contributions. We present herein the neutron-weighted vibrational density of states. Future work will utilize DFT calculations of the disordered lattice to correct for the neutron weighting and retrieve the true thermodynamical properties. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=neutron%20scattering" title="neutron scattering">neutron scattering</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20dynamics" title=" vibrational dynamics"> vibrational dynamics</a>, <a href="https://publications.waset.org/abstracts/search?q=computational%20physics" title=" computational physics"> computational physics</a>, <a href="https://publications.waset.org/abstracts/search?q=material%20science" title=" material science"> material science</a> </p> <a href="https://publications.waset.org/abstracts/189169/thermodynamic-trends-in-co-based-alloys-via-inelastic-neutron-scattering" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/189169.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">32</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">800</span> Application of the Extended Kantorovich Method to Size-Dependent Vibrational Analysis of Fully Clamped Rectangular Micro-Plates</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Amir%20R.%20Askari">Amir R. Askari</a>, <a href="https://publications.waset.org/abstracts/search?q=Masoud%20Tahani"> Masoud Tahani</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The objective of the present paper is to investigate the effect of size on the vibrational behavior of fully clamped rectangular micro-plates based on the modified couple stress theory (MCST). To this end, a size-dependent Kirchhoff plate model is considered and the equation of motion which accounts for the effect of residual and couple stress components is derived using the Hamilton's principle. The eigenvalue problem associated with the free vibrations of fully clamped micro-plates is extracted and solved analytically using the extended Kantorovich method (EKM). The present findings are compared and validated by available results in the literature and an excellent agreement between them is observed. A parametric study is also conducted to show the significant effects of couple stress components on natural frequencies of fully clamped micro-plates. It is found that the ratio of MCST natural frequencies to those obtained by the classical theory (CT) only depends on the Poisson's ratio of the plate and is totally independent of plate's aspect ratio for cases with no residual stresses. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=vibrational%20analysis" title="vibrational analysis">vibrational analysis</a>, <a href="https://publications.waset.org/abstracts/search?q=modified%20couple%20stress%20theory" title=" modified couple stress theory"> modified couple stress theory</a>, <a href="https://publications.waset.org/abstracts/search?q=fully%20clamped%20rectangular%20micro-plates" title=" fully clamped rectangular micro-plates"> fully clamped rectangular micro-plates</a>, <a href="https://publications.waset.org/abstracts/search?q=extended%20Kantorovich%20method." title=" extended Kantorovich method. "> extended Kantorovich method. </a> </p> <a href="https://publications.waset.org/abstracts/11621/application-of-the-extended-kantorovich-method-to-size-dependent-vibrational-analysis-of-fully-clamped-rectangular-micro-plates" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/11621.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">387</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">799</span> Stray Light Reduction Methodology by a Sinusoidal Light Modulation and Three-Parameter Sine Curve Fitting Algorithm for a Reflectance Spectrometer</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Hung%20Chih%20Hsieh">Hung Chih Hsieh</a>, <a href="https://publications.waset.org/abstracts/search?q=Cheng%20Hao%20Chang"> Cheng Hao Chang</a>, <a href="https://publications.waset.org/abstracts/search?q=Yun%20Hsiang%20Chang"> Yun Hsiang Chang</a>, <a href="https://publications.waset.org/abstracts/search?q=Yu%20Lin%20Chang"> Yu Lin Chang</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In the applications of the spectrometer, the stray light that comes from the environment affects the measurement results a lot. Hence, environment and instrument quality control for the stray reduction is critical for the spectral reflectance measurement. In this paper, a simple and practical method has been developed to correct a spectrometer's response for measurement errors arising from the environment's and instrument's stray light. A sinusoidal modulated light intensity signal was incident on a tested sample, and then the reflected light was collected by the spectrometer. Since a sinusoidal signal modulated the incident light, the reflected light also had a modulated frequency which was the same as the incident signal. Using the three-parameter sine curve fitting algorithm, we can extract the primary reflectance signal from the total measured signal, which contained the primary reflectance signal and the stray light from the environment. The spectra similarity between the extracted spectra by this proposed method with extreme environment stray light is 99.98% similar to the spectra without the environment's stray light. This result shows that we can measure the reflectance spectra without the affection of the environment's stray light. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=spectrometer" title="spectrometer">spectrometer</a>, <a href="https://publications.waset.org/abstracts/search?q=stray%20light" title=" stray light"> stray light</a>, <a href="https://publications.waset.org/abstracts/search?q=three-parameter%20sine%20curve%20fitting" title=" three-parameter sine curve fitting"> three-parameter sine curve fitting</a>, <a href="https://publications.waset.org/abstracts/search?q=spectra%20extraction" title=" spectra extraction"> spectra extraction</a> </p> <a href="https://publications.waset.org/abstracts/138998/stray-light-reduction-methodology-by-a-sinusoidal-light-modulation-and-three-parameter-sine-curve-fitting-algorithm-for-a-reflectance-spectrometer" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/138998.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">248</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">798</span> Ductility Reduction Factors for Displacement Spectra Corresponding to Soft Soil Zone of the Valley of Mexico</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=No%C3%A9%20D.%20Lazos-Gallardo">Noé D. Lazos-Gallardo</a>, <a href="https://publications.waset.org/abstracts/search?q=Sonia%20E.%20Ruiz"> Sonia E. Ruiz</a>, <a href="https://publications.waset.org/abstracts/search?q=Federico%20Valenzuela-Beltran"> Federico Valenzuela-Beltran</a> </p> <p class="card-text"><strong>Abstract:</strong></p> A simplified mathematical expression to estimate ductility reduction factors of the displacement spectra corresponding to the soft soil zone of Mexico City is proposed. The aim is to allow a better characterization of the displacement spectra and provide a simple expression to be used in displacement based design (DBD). Emphasis is on the Mexico City Building Code. The study is based on the analysis of single degree of freedom (SDOF) systems with elasto-plastic hysteretic behavior. Several seismic ground motions corresponding to subduction events with magnitudes equal to or greater than 6 and recorded in different stations of Mexico City are used. The proposed expression involves the ratio of elastic and inelastic pseudo-aceleration spectra, and depends on factors such the ductility demand and the vibration period of the structural system. The resulting ductility reduction factors obtained in this study are compared with others existing in the literature, and their advantages and disadvantages are discussed. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=displacement%20based%20design" title="displacement based design">displacement based design</a>, <a href="https://publications.waset.org/abstracts/search?q=displacements%20spectrum" title=" displacements spectrum"> displacements spectrum</a>, <a href="https://publications.waset.org/abstracts/search?q=ductility%20reduction%20factors" title=" ductility reduction factors"> ductility reduction factors</a>, <a href="https://publications.waset.org/abstracts/search?q=soft%20soil" title=" soft soil"> soft soil</a> </p> <a href="https://publications.waset.org/abstracts/83199/ductility-reduction-factors-for-displacement-spectra-corresponding-to-soft-soil-zone-of-the-valley-of-mexico" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/83199.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">173</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">797</span> Two-Photon Ionization of Silver Clusters</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=V.%20Paployan">V. Paployan</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Madoyan"> K. Madoyan</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Melikyan"> A. Melikyan</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Minassian"> H. Minassian</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Resonant two-photon ionization (TPI) is a valuable technique for the study of clusters due to its ultrahigh sensitivity. The comparison of the observed TPI spectra with results of calculations allows to deduce important information on the shape, rotational and vibrational temperatures of the clusters with high accuracy. In this communication we calculate the TPI cross-section for pump-probe scheme in Ag neutral cluster. The pump photon energy is chosen to be close to the surface plasmon (SP) energy of cluster in dielectric media. Since the interband transition energy in Ag exceeds the SP resonance energy, the main contribution into the TPI comes from the latter. The calculations are performed by separating the coordinates of electrons corresponding to the collective oscillations and the individual motion that allows to take into account the resonance contribution of excited SP oscillations. It is shown that the ionization cross section increases by two orders of magnitude if the energy of the pump photon matches the surface plasmon energy in the cluster. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=resonance%20enhancement" title="resonance enhancement">resonance enhancement</a>, <a href="https://publications.waset.org/abstracts/search?q=silver%20clusters" title=" silver clusters"> silver clusters</a>, <a href="https://publications.waset.org/abstracts/search?q=surface%20plasmon" title=" surface plasmon"> surface plasmon</a>, <a href="https://publications.waset.org/abstracts/search?q=two-photon%20ionization" title=" two-photon ionization"> two-photon ionization</a> </p> <a href="https://publications.waset.org/abstracts/27311/two-photon-ionization-of-silver-clusters" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/27311.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">427</span> </span> </div> </div> <ul class="pagination"> <li class="page-item disabled"><span class="page-link">&lsaquo;</span></li> <li class="page-item active"><span class="page-link">1</span></li> <li class="page-item"><a class="page-link" href="https://publications.waset.org/abstracts/search?q=vibrational%20spectra&page=2">2</a></li> <li class="page-item"><a class="page-link" href="https://publications.waset.org/abstracts/search?q=vibrational%20spectra&page=3">3</a></li> <li class="page-item"><a class="page-link" href="https://publications.waset.org/abstracts/search?q=vibrational%20spectra&page=4">4</a></li> <li class="page-item"><a class="page-link" href="https://publications.waset.org/abstracts/search?q=vibrational%20spectra&page=5">5</a></li> <li class="page-item"><a class="page-link" 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