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Sample records for structure vibrational spectra

  1. Crystal structure and vibrational spectra of melaminium arsenate

    Science.gov (United States)

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

    2015-01-01

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

  2. Vibrational spectra of solid solution series with ordered perovskite structure

    NARCIS (Netherlands)

    Blasse, G.

    I.R. and Raman spectra are reported for the following three systems: Ba2CaMo1−xTexO6, Ba2−xSrxMgWO6 and Ba2Ca1−xMgxWO6. In the first series the internal vibrations of the M6+O6 octahedra do not influence each other. The intensity of ν1 (MoO6) is five times that of ν1 (TeO6). In the second system

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

    Science.gov (United States)

    Tao, Yunwen; Zou, Wenli; Cremer, Dieter; Kraka, Elfi

    2018-03-05

    Using catastrophe theory and the concept of a mutation path, an algorithm is developed that leads to the direct correlation of the normal vibrational modes of two structurally related molecules. The mutation path is defined by weighted incremental changes in mass and geometry of the molecules in question, which are successively applied to mutate a molecule into a structurally related molecule and thus continuously converting their normal vibrational spectra from one into the other. Correlation diagrams are generated that accurately relate the normal vibrational modes to each other by utilizing mode-mode overlap criteria and resolving allowed and avoided crossings of vibrational eigenstates. The limitations of normal mode correlation, however, foster the correlation of local vibrational modes, which offer a novel vibrational measure of similarity. It will be shown how this will open new avenues for chemical studies. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  4. Lattice vibration spectra. 16

    International Nuclear Information System (INIS)

    Lutz, H.D.; Willich, P.

    1977-01-01

    The FIR absorption spectra of pyrite type compounds RuS 2 , RuSsub(2-x)Sesub(x), RuSe 2 , RuTe 2 , OsS 2 , OsSe 2 , and PtP 2 as well as loellingite type phosphides FeP 2 , RuP 2 , and OsP 2 are reported. For RuS 2 , RuSe 2 , RuTe 2 , OsS 2 , and PtP 2 all of the five infrared allowed modes (k = 0) are observed. As a first result of a numerical normal coordinate treatment vibration forms of pyrite structure are communicated. The spectra show that lattice forces of corresponding sulfides, tellurides, and phosphides are about the same strength, but increase strongly by substitution of iron by ruthenium and especially of ruthenium by osmium. The lattice constants of the RuSsub(2-x)Sesub(x) solid solution obey Vegard's rule. (author)

  5. The study of crystal structures and vibrational spectra of inorganicsalts of 2,4-diaminopyrimidine

    Czech Academy of Sciences Publication Activity Database

    Matulková, I.; Mathauserová, J.; Císařová, I.; Němec, I.; Fábry, Jan

    2016-01-01

    Roč. 1103, Jan (2016), s. 82-93 ISSN 0022-2860 R&D Projects: GA ČR GA14-05506S Institutional support: RVO:68378271 Keywords : salts of 2,4-diaminopyrimidine * single crystal X-ray structural analysis * vibrational spectra Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.753, year: 2016

  6. Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine

    Science.gov (United States)

    Srivastava, Santosh K.; Singh, Vipin B.

    2013-11-01

    Vibrational spectra and molecular structure of anhydrous caffeine have been systematically investigated by second order Moller-Plesset (MP2) perturbation theory and density functional theory (DFT) calculations. Vibrational assignments have been made and many previous ambiguous assignments in IR and Raman spectra are amended. The calculated DFT frequencies and intensities at B3LYP/6-311++G(2d,2p) level, were found to be in better agreement with the experimental values. It was found that DFT with B3LYP functional predicts harmonic vibrational wave numbers more close to experimentally observed value when it was performed on MP2 optimized geometry rather than DFT geometry. The calculated TD-DFT vertical excitation electronic energies of the valence excited states of anhydrous caffeine are found to be in consonance to the experimental absorption peaks.

  7. Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations

    Energy Technology Data Exchange (ETDEWEB)

    Barton, Dennis; König, Carolin; Neugebauer, Johannes, E-mail: j.neugebauer@uni-muenster.de [Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster (Germany)

    2014-10-28

    The vibrational coarse structure and the band shapes of electronic absorption spectra are often dominated by just a few molecular vibrations. By contrast, the simulation of the vibronic structure even in the simplest theoretical models usually requires the calculation of the entire set of normal modes of vibration. Here, we exploit the idea of the mode-tracking protocol [M. Reiher and J. Neugebauer, J. Chem. Phys. 118, 1634 (2003)] in order to directly target and selectively calculate those normal modes which have the largest effect on the vibronic band shape for a certain electronic excitation. This is achieved by defining a criterion for the importance of a normal mode to the vibrational progressions in the absorption band within the so-called “independent mode, displaced harmonic oscillator” (IMDHO) model. We use this approach for a vibronic-structure investigation for several small test molecules as well as for a comparison of the vibronic absorption spectra of a truncated chlorophyll a model and the full chlorophyll a molecule. We show that the method allows to go beyond the often-used strategy to simulate absorption spectra based on broadened vertical excitation peaks with just a minimum of computational effort, which in case of chlorophyll a corresponds to about 10% of the cost for a full simulation within the IMDHO approach.

  8. Vibrational spectra of aminoacetonitrile

    International Nuclear Information System (INIS)

    Bak, B.; Hansen, E.L.; Nicolaisen, F.M.; Nielsen, O.F.

    1975-01-01

    The preparation of pure, stable aminoacetonitrile(1-amino, 1'-cyanomethane)CH 2 NH 2 CN (1) is described. The Raman spectrum, now complete, and a novel infrared spectrum extending over the 50-3600 cm -1 region are reported. A tentative normal vibration analysis is presented and supported by Raman and infrared data from the spectra of CH 2 NHDCN (2) and CH 2 ND 2 CN (3). The predominance of the trans rotamer may be attributed to intramolecular hydrogen bonding but this is too unimportant to influence the vibrational frequencies of gaseous 1, 2, and 3. However, large gas/liquid frequency shifts occur. (author)

  9. Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra.

    Science.gov (United States)

    Giacomazzi, Luigi; Umari, P; Pasquarello, Alfredo

    2005-08-12

    We analyze the principal vibrational spectra of vitreous GeO(2) and derive therefrom structural properties referring to length scales beyond the basic tetrahedral unit. We generate a model structure that yields a neutron structure factor in accord with experiment. The inelastic-neutron, the infrared, and the Raman spectra, calculated within a density-functional approach, also agree with respective experimental spectra. The accord for the Raman spectrum supports a Ge-O-Ge angle distribution centered at 135 degrees. The Raman feature X(2) is found to result from vibrations in three-membered rings, and therefore constitutes a distinctive characteristic of the medium-range structure.

  10. Comparative studies on molecular structure, vibrational spectra and hyperpolarizabilies of NLO chromophore Ethyl 4-Dimethylaminobenzoate

    Science.gov (United States)

    Amalanathan, M.; Jasmine, G. Femina; Roy, S. Dawn Dharma

    2017-08-01

    The molecular structure, vibrational spectra and polarizabilities of Ethyl 4-Dimethylaminobenzoate (EDAB) was investigated by density functional theory employing Becke's three parameter hybrid exchange functional with Lee-Yang-Parr (B3LYP) co-relational functional involving 6-311++G(d,p) basis set and compared with some other levels. A detailed interpretation of the IR and Raman spectra of EDBA have been reported and analyzed. Complete vibrational assignments of the vibrational modes have been done on the basis of the potential energy distribution (TED) using VEDA software. The molecular electrostatic potential mapped onto total density surface has been obtained. A study on the electronic properties, such as absorption wavelength, and frontier molecular orbitals energy, was performed using DFT approach. The stability of the molecule arising from hyper conjugative interactions and accompanying charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The natural and Mulliken charge also calculated and compared with different level of calculation. The dipole moment, polarizability and first, second order hyperpolarizabilities of the title molecule were calculated and compared with the experimental values. The energy gap between frontier orbitals has been used along with electric moments and first order hyperpolarizability, to understand the non linear optical (NLO) activity of the molecule. The NLO activity of molecule was confirmed by SHG analysis.

  11. Experimental and theoretical study on the structure and vibrational spectra of β-2-aminopyridinium dihydrogenphosphate

    Science.gov (United States)

    Çırak, Çağrı; Demir, Selçuk; Ucun, Fatih; Çubuk, Osman

    2011-08-01

    Experimental and theoretical vibrational spectra of β-2-aminopyridinium dihydrogenphosphate (β-2APDP) have been investigated. The FT-IR spectrum of β-2APDP was recorded in the region 4000-400 cm -1. The optimized molecular structure and theoretical vibrational frequencies of β-2APDP have been investigated using ab initio Hartree-Fock (HF) and density functional B3LYP method with 6-311++G(d,p) basis set. The optimized geometric parameters (bond lengths and bond angles) and theoretical frequencies have been compared with the corresponding experimental data and it is found that they agree well with each other. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Furthermore, the used scale factors were obtained from the ratio of the frequency values of the strongest peaks in the experimental and theoretical IR spectra. From the results it was concluded that the B3LYP method is superior to the HF method for the vibrational frequencies.

  12. Theoretical Studies Of Molecular Structure And Vibrational Spectra Of 5-Aminolevulinic Acid Hexyl Ester

    International Nuclear Information System (INIS)

    Comert, H.

    2010-01-01

    The molecular geometry and vibrational frequencies of The 5-Aminolevulinic acid's hexyl ester (ALA-H) in the ground state have been calculated using Hartree-Fock (HF) and Density functional method (B3LYP) with 6-31++G(d) basis set. The calculated vibrational spectra and geometric parameters of title compound were compered with experimental ones.

  13. Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: A DFT computational study

    Science.gov (United States)

    Tanak, Hasan; Marchewka, Mariusz K.; Drozd, Marek

    2013-03-01

    The experimental and theoretical vibrational spectra of Bis(melaminium) terephthalate dihydrate were studied. The Fourier transform infrared (FT-IR) spectra of the Bis(melaminium) terephthalate dihydrate and its deuterated analogue were recorded in the solid phase. The molecular geometry and vibrational frequencies of Bis(melaminium) terephthalate dihydrate in the ground state have been calculated by using the density functional method (B3LYP) with 6-31++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of Nsbnd H⋯O, Nsbnd H⋯N and Osbnd H⋯O types, and those bonds are calculated with DFT method. In addition, molecular electrostatic potential, frontier molecular orbitals and natural bond orbital analysis of the title compound were investigated by theoretical calculations. The lack of the second harmonic generation (SHG) confirms the presence of macroscopic center of inversion.

  14. Crystal structure and vibrational spectra of piperazinium bis(4-hydroxybenzenesulphonate) molecular-ionic crystal

    Science.gov (United States)

    Marchewka, M. K.; Pietraszko, A.

    2008-02-01

    The piperazinium bis(4-hydroxybenzenesulphonate) crystallizes from water solution at room temperature in P2 1/ c space group of monoclinic system. The crystals are built up of doubly protonated piperazinium cations and ionized 4-hydroxybenzenesulphonate anions that interact through weak hydrogen bonds of O-H⋯O and N-H⋯O type. Mutual orientation of anions is determined by non-conventional hydrogen bonds of C-H⋯π type. Room temperature powder FT IR and FT Raman measurements were carried out. The vibrational spectra are in full agreement with the structure obtained from X-ray crystallography. The big single crystals of the title salt can be grown.

  15. Analysis of molecular structure and vibrational spectra of hexadecyl (cetyl) trimethylammonium brode (CTAB)

    International Nuclear Information System (INIS)

    Goekce, H.; Bahceli, S.

    2010-01-01

    FT-IR and Raman spectra of CTAB [C 1 6H 3 3N(CH 3 ) 3 ] + Br - have been experimentally recorded in the region 550-4000 cm - 1 and 400-3100 cm - 1, respectively. The molecular geometry and vibrational frequencies of CTAB in the ground state have been calculated by using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with the 6-31+G(d,p) basis set. The obtained optimized geometric parameters (bond lengths and bond angles) and vibrational frequencies were in very good agreement with the experimental data. The comparisons of the observed fundamental vibrational frequencies and calculated results for the fundamental vibrational frequencies of CTAB shows that the scaled B3LYP method is superior compared to the scaled HF method.

  16. Vibrational spectra of ordered perovskites

    NARCIS (Netherlands)

    Corsmit, A.F.; Hoefdraad, H.E.; Blasse, G.

    1972-01-01

    The vibrational spectra of the molecular M6+O6 (M = Mo, Te, W) group in ordered perovskites of the type Ba2M2+M6+O6 are reported. These groups have symmetry Oh, whereas their site symmetry is also Oh. An assignment of the internal vibrations is presented.

  17. Crystal structure, vibrational spectra and DFT studies of hydrogen bonded 1,2,4-triazolium hydrogenselenate

    Science.gov (United States)

    Arjunan, V.; Thirunarayanan, S.; Marchewka, M. K.; Mohan, S.

    2017-10-01

    The new hydrogen bonded molecular complex 1,2,4-triazolium hydrogenselenate (THS) is prepared by the reaction of 1H-1,2,4-triazole and selenic acid. This complex is stabilised by N-H⋯O and C-H⋯O hydrogen bonding and electrostatic attractive forces between 1H and 1,2,4-triazolium cations and hydrogen selenate anions. The XRD studies revealed that intermolecular proton transfer occur from selenic acid to 1H-1,2,4-triazole molecule, results in the formation of 1,2,4-triazolium hydrogenselenate which contains 1,2,4-triazolium cations and hydrogenselenate anions. The molecular structure of THS crystal has also been optimised by using Density Functional Theory (DFT) using B3LYP/cc-pVTZ and B3LYP/6-311++G** methods in order to find the whole characteristics of the molecular complex. The theoretical structural parameters such as bond length, bond angle and dihedral angle determined by DFT methods are well agreed with the XRD parameters. The atomic charges and thermodynamic properties are also calculated and analysed. The energies of frontier molecular orbitals HOMO, LUMO, HOMO-1, LUMO+1 and LUMO-HUMO energy gap are calculated to understand the kinetic stability and chemical reactivity of the molecular complex. The natural bond orbital analysis (NBO) has been performed in order to study the intramolecular bonding interactions and delocalisation of electrons. These intra molecular charge transfer may induce biological activities such as antimicrobials, antiinflammatory, antifungal etc. The complete vibrational assignments of THS have been performed by using FT-IR and FT-Raman spectra.

  18. Li{sub 4}Ba[BN{sub 2}]{sub 2} - structure and vibrational spectra

    Energy Technology Data Exchange (ETDEWEB)

    Seidel, Stefan; Rodewald, Ute C.; Poettgen, Rainer [Institut fuer Anorganische und Analytische Chemie, Universitaet Muenster (Germany); Somer, Mehmet; Kiraz, Kamil [Chemistry Department, Koc University, Sariyer-Istanbul (Turkey)

    2017-12-13

    The nitridoborate Li{sub 4}Ba[BN{sub 2}]{sub 2} was synthesized from a 4:1 molar ratio of Li{sub 3}[BN]{sub 2} and Ba{sub 3}[BN{sub 2}]{sub 2} in an arc-welded niobium ampoule at a maximum annealing temperature of 1173 K. The structure was refined from single-crystal X-ray diffractometer data: new type, P1, a = 533.9(2), b = 585.0(3), c = 860.6(4) pm, α = 80.72(3), β = 73.84(6), γ = 89.87(4) , wR{sub 2} = 0.1196, 1429 F{sup 2} values, 50 variables. The Li{sub 4}Ba[BN{sub 2}]{sub 2} structure contains two crystallographically independent [BN{sub 2}]{sup 3-} units with 134 pm B-N distance, which are slightly bent: 178 for N2-B1-N1 and 175 for N4-B2-N3. Due to the high lithium content both [BN{sub 2}]{sup 3-} units have a strongly distorted coordination by 8Li{sup +} + 3Ba{sup 2+}. The four crystallographically independent lithium cations show distorted tetrahedral coordination by [BN{sub 2}]{sup 3-} units with Li-N distances ranging from 195 to 247 pm. IR and Raman spectra show the typical vibrations of the [BN{sub 2}] unit along with a well-resolved splitting of the ν({sup 10}B) and ν({sup 11}B) frequencies. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Theoretical Investigation on the Molecular Structure, Vibrational and NMR Spectra of N, N, 4-Tri chlorobenzenesulfonamide

    International Nuclear Information System (INIS)

    Cinar, M.

    2008-01-01

    In the present study, the structural properties of N,N,4-Tri chlorobenzenesulfonamide have been studied extensively using Density Functional Theory (DFT) employing B3LYP exchange correlation. The geometry of the molecule was fully optimized, vibrational spectrum was calculated and fundamental vibrations were assigned based on the scaled theoretical wavenumbers. The 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts of the compound were calculated using the Gauge-Invariant Atomic Orbital (GIAO) method. To investigate the basis set effects, calculations were performed at the 6-31G(d,p), 6-311G(d,p), 6-31++G(d,p) and 6-311++G(d,p) levels. Finally, geometric parameters, vibrational bands and isotropic chemical shifts were compared with available experimental data of compound. The fully optimized geometry of the molecule was found to be consistent with the X-ray crystal structure. The observed and calculated frequencies and chemical shifts were found to be in very good agreement. The computed results appear that the basis set has slight effect on the molecular geometry of N,N,4-Tri chlorobenzenesulfonamide

  20. Regio-Regular Oligo and Poly(3-hexyl thiophene): Precise Structural Markers from the Vibrational Spectra of Oligomer Single Crystals.

    KAUST Repository

    Brambilla, Luigi

    2014-10-14

    © 2014 American Chemical Society. In this work, we report a comparative analysis of the infrared and Raman spectra of octa(3-hexylthiophene) (3HT)8, trideca(3-hexylthiophene) (3HT)13, and poly(3-hexylthiophene) P3HT recorded in various phases, namely, amorphous, semicrystalline, polycrystalline and single crystal. We have based our analysis on the spectra of the (3HT)8 single crystal (whose structure has been determined by selected area electron diffraction) taken as reference and on the results of DFT calculations and molecular vibrational dynamics. New and precise spectroscopic markers of the molecular structures show the existence of three phases, namely: hairy (phase 1), ordered (phase 2), and disordered/amorphous (phase 3). Conceptually, the identified markers can be used for the molecular structure analysis of other similar systems.

  1. Molecular structure, vibrational spectra and DFT computational studies of melaminium N-acetylglycinate dihydrate

    Science.gov (United States)

    Tanak, H.; Pawlus, K.; Marchewka, M. K.

    2016-10-01

    Melaminium N-acetylglycinate dihydrate, an organic material has been synthesized and characterized by X-ray diffraction, FT-IR, and FT-Raman spectroscopies for the protiated and deuteriated crystals. The title complex crystallizes in the triclinic system, and the space group is P-1 with a = 5.642(1) Å, b = 7.773(2) Å, c = 15.775(3) Å, α = 77.28(1)°, β = 84.00(1)°, γ = 73.43(1)° and Z = 2. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional method (B3LYP) with the 6-311++G(d,p) basis set. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. The intermolecular hydrogen bonding interactions of the title compound have been investigated using the natural bonding orbital analysis. It reveals that the O-H···O, N-H···N and N-H···O intermolecular interactions significantly influence crystal packing of this molecule. The non-linear optical properties are also addressed theoretically. The predicted NLO properties of the title compound are much greater than ones of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential, thermodynamic properties, frontier orbitals and chemical reactivity descriptors were also performed at 6-311++G(d,p) level of theory.

  2. Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether

    Energy Technology Data Exchange (ETDEWEB)

    Boda, Łukasz, E-mail: lboda@chemia.uj.edu.pl; Boczar, Marek; Gług, Maciej; Wójcik, Marek J. [Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków (Poland)

    2015-11-28

    Interaction energies, molecular structure and vibrational frequencies of the binary complex formed between H(D)Cl and dimethyl ether have been obtained using quantum-chemical methods. Equilibrium and vibrationally averaged structures, harmonic and anharmonic wavenumbers of the complex and its deuterated isotopomer were calculated using harmonic and anharmonic second-order perturbation theory procedures with Density Functional Theory B3LYP and B2PLYP-D and ab initio Møller-Plesset second-order methods, and a 6-311++G(3d,3p) basis set. A phenomenological model describing anharmonic-type vibrational couplings within hydrogen bonds was developed to explain the unique broadening and fine structure, as well as the isotope effect of the Cl–H and Cl–D stretching IR absorption bands in the gaseous complexes with dimethyl ether, as an effect of hydrogen bond formation. Simulations of the rovibrational structure of the Cl–H and Cl–D stretching bands were performed and the results were compared with experimental spectra.

  3. Hydrophobic radical influence on structure and vibration spectra of zwitter-ionic forms of glycine and alanine in condensed state

    International Nuclear Information System (INIS)

    Ten, G.N.; Kadrov, D.M.; Baranov, V.I.

    2014-01-01

    Structure and vibrational spectra of the zwitter-ionic forms of glycine and alanine in water solution and solid state have been calculated in the B3LYP/6-311++G(d,p) approximation. The environment influence has been taken into account by two methods: the self-consistent reaction field (SCRF) method and one of modeling the glycine and alanine complexes with molecules of water. The structure, energy and spectral properties have been determined which allow establishing an influence of the hydrophobic radical on the glycine and alanine ability to form the hydrogen bonds. It is shown by comparison with experiment that for the calculation of vibrational (IR and Raman) spectra of the zwitter-ionic forms of glycine and alanine in the condensed states they must be surrounded with three molecules of water, one of which is located between the N + H 3 and COO - ionic groups. The value of energy necessary to form the Ala complexes with water compared to Gly ones is 56.47 and 12.55 kcal/mol higher in the case of the complex formation with 1and 3 molecules of water, respectively, located between bipolar groups. (authors)

  4. Microwave, infrared and Raman spectra, adjusted r{sub 0} structural parameters, conformational stability, and vibrational assignment of cyclopropylfluorosilane

    Energy Technology Data Exchange (ETDEWEB)

    Panikar, Savitha S. [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Guirgis, Gamil A.; Eddens, Matthew T.; Dukes, Horace W. [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States); Conrad, Andrew R.; Tubergen, Michael J. [Department of Chemistry, Kent State University, Kent, OH 44242 (United States); Gounev, Todor K. [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Durig, James R., E-mail: durigj@umkc.edu [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States)

    2013-03-29

    Highlights: ► The most stable gauche conformer has been identified from microwave spectra. ► Enthalpy difference has been determined between the two forms. ► Adjusted r{sub 0} structures were obtained for the gauche form. ► Ab initio calculations were performed for the two conformers. - Abstract: FT-microwave, infrared spectra of gas and Raman spectra of liquid for cyclopropylfluorosilane, c-C{sub 3}H{sub 5}SiH{sub 2}F have been recorded. 51 transitions for the {sup 28}Si, {sup 29}Si, and {sup 30}Si isotopomers have been assigned for the gauche conformer. Enthalpy differences in xenon solution by variable temperature infrared spectra between the more stable gauche and lesser stable cis form gave 109 ± 9 cm{sup −1}. From the microwave rotational constants for the three isotopomers ({sup 28}Si, {sup 29}Si, {sup 30}Si) combined with structural parameters predicted from MP2(full)/6-311+G(d, p) calculations, adjusted r{sub 0} structural parameters were obtained for the gauche conformer. The heavy atom distances (Å): Si–C{sub 2} = 1.836(3); C{sub 2}–C{sub 4} = 1.525(3); C{sub 2}–C{sub 5} = 1.519(3); C{sub 4}–C{sub 5} = 1.494(3); Si–F = 1.594(3) and angles (°): ∠CSiF = 111.2(5); ∠SiC{sub 2}C{sub 4} = 117.5(5); ∠SiC{sub 2}C{sub 5} = 119.2(5). To support the vibrational assignments, MP2(full)/6-31G(d) calculations were carried out. Results are discussed and compared to the corresponding properties of some similar molecules.

  5. Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

    Science.gov (United States)

    Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

    2017-10-01

    A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

  6. Molecular structure and vibrational spectra of 6-methylquinoline and 8-methylquinoline molecules by quantum mechanical methods

    International Nuclear Information System (INIS)

    Kurt, M.

    2005-01-01

    The molecular geometry and vibrational frequencies of 6-methylquinoline(6MQ) and 8-methylquinolines(8MQ) in the ground state have been calculated by using the Hartree-Fock and density functional methods (B3LYP and BLYP) with 6-31G (d) as the basis set. The optimized geometric bond lengths obtained by using B3LYP and bond angles obtained by BLYP were given corresponding experimental values of similar molecule. Comparison of the observed fundamental vibrational frequencies of these molecules and calculated results by density functional B3LYP, BLYP and Hartree-Fock methods indicates that B3LYP is superior to the scaled Hartree- Fock and BLYP approach for molecular vibrational problems

  7. An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

    Science.gov (United States)

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

    2018-05-01

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

  8. Molecular structure, vibrational spectra and photochemistry of 5-mercapto-1-methyltetrazole

    Science.gov (United States)

    Gómez-Zavaglia, A.; Reva, I. D.; Frija, L.; Cristiano, M. L.; Fausto, R.

    2006-04-01

    In this work, 5-mercapto-1-methyltetrazole was studied by low temperature matrix-isolation and solid-state infrared spectroscopy, DFT(B3LYP)/6-311++G(d,p) calculations and photochemical methods. In the low temperature neat solid phase and isolated in an argon matrix, the compound was found to exist in the 1-methyl-1,4-dihydro-5 H-tetrazole-5-thione tautomeric form. The infrared spectra of the compound were fully assigned and correlated with structural properties. In situ UV-irradiation ( λ>235 nm) of the matrix-isolated monomer is shown to induce different photochemical processes, all of them involving cleavage of the tetrazole ring: e.g. (1) molecular nitrogen expulsion, with production of 1-methyl-1 H-diazirene-3-thiol, which is produced in two different conformers; (2) ring cleavage leading to production of methyl isothiocyanate and azide; (3) simultaneous elimination of nitrogen and sulphur with production of N-methylcarbodiimide. Following these photoprocesses, subsequent reactions occur, leading to production of methyl diazene, carbon monosulphide and nitrogen hydride. Spectroscopic evidence of the production of the above-mentioned chemical species is provided.

  9. Study on structure, vibrational analysis and molecular characteristics of some halogen substituted azido-phenylethanones using FTIR spectra and DFT

    Science.gov (United States)

    Prashanth, J.; Reddy, Byru Venkatram

    2018-03-01

    The Fourier transform infrared (FTIR) spectra of organic compounds 4-fluoro-2-azido-1-phenylethanone (FAP), 4-chloro-2-azido-1-phenylethanone (CAP) and 4-bromo-2-azido-1-phenylethanone (BAP) have been recorded in the region 4000-400 cm-1. The optimized molecular structure for global minimum energy of the titled molecules is determined by evaluating torsional potentials as a function of rotation angle about free rotation bonds among the substituent groups subjecting them to DFT employing B3LYP functional with 6-311++G (d,p) basis set. The vibrational frequencies along with infrared intensities are computed by SQM procedure. The rms error between observed and calculated frequencies is found to be 9.27, 8.17 and 7.95 cm-1 for FAP, CAP and BAP, respectively which shows good agreement between experimental and scaled values of calculated frequencies obtained by DFT. The vibrational assignments of all the fundamental bands of each molecule are made unambiguously using PED and eigen vectors obtained in the computations. The computed values of dipole moment, polarizability and hyperpolarizability indicate that the titled molecules exhibit NLO behaviour and hence may be considered for potential applicants for the development of NLO materials. HOMO and LUMO energies evaluated in the study demonstrate chemical stability of the molecules. NBO analysis is made to study the stability of the molecules arising from hyper conjugative interactions and charge delocalization. The molecular electrostatic surface potential (MESP) and thermodynamic parameters are also evaluated.

  10. Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate

    Science.gov (United States)

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

    2014-09-01

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

  11. ATR-FTIR and density functional theory study of the structures, energetics, and vibrational spectra of phosphate adsorbed onto goethite.

    Science.gov (United States)

    Kubicki, James D; Paul, Kristian W; Kabalan, Lara; Zhu, Qing; Mrozik, Michael K; Aryanpour, Masoud; Pierre-Louis, Andro-Marc; Strongin, Daniel R

    2012-10-16

    Periodic plane-wave density functional theory (DFT) and molecular cluster hybrid molecular orbital-DFT (MO-DFT) calculations were performed on models of phosphate surface complexes on the (100), (010), (001), (101), and (210) surfaces of α-FeOOH (goethite). Binding energies of monodentate and bidentate HPO(4)(2-) surface complexes were compared to H(2)PO(4)(-) outer-sphere complexes. Both the average potential energies from DFT molecular dynamics (DFT-MD) simulations and energy minimizations were used to estimate adsorption energies for each configuration. Molecular clusters were extracted from the energy-minimized structures of the periodic systems and subjected to energy reminimization and frequency analysis with MO-DFT. The modeled P-O and P---Fe distances were consistent with EXAFS data for the arsenate oxyanion that is an analog of phosphate, and the interatomic distances predicted by the clusters were similar to those of the periodic models. Calculated vibrational frequencies from these clusters were then correlated with observed infrared bands. Configurations that resulted in favorable adsorption energies were also found to produce theoretical vibrational frequencies that correlated well with experiment. The relative stability of monodentate versus bidentate configurations was a function of the goethite surface under consideration. Overall, our results show that phosphate adsorption onto goethite occurs as a variety of surface complexes depending on the habit of the mineral (i.e., surfaces present) and solution pH. Previous IR spectroscopic studies may have been difficult to interpret because the observed spectra averaged the structural properties of three or more configurations on any given sample with multiple surfaces.

  12. Synthesis, crystal structure, and vibrational spectra of the anhydrous lithium dicyanamide Li[N(CN){sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Reckeweg, Olaf [Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301 (United States); Institut fuer Anorganische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); DiSalvo, Francis J. [Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301 (United States); Schulz, Armin [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, 70569 Stuttgart (Germany); Blaschkowski, Bjoern; Schleid, Thomas [Institut fuer Anorganische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); Jagiella, Stefan [Institut fuer Physikalische und Theoretische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany)

    2014-04-15

    Crystals of Li[N(CN){sub 2}] were synthesized from a metathesis reaction of stoichiometric amounts of aqueous solutions of Na[N(CN){sub 2}] and Li{sub 2}[SO{sub 4}] followed by subsequent treatment with ethanol and evaporation of the filtered-off solution at 80 C under normal atmospheric conditions. The single crystals of the title compound are transparent, colorless, and extremly hygroscopic. X-ray structure analysis showed that Li[N(CN){sub 2}] crystallizes in the monoclinic space group P2/c with the cell parameters a = 530.79(8) pm, b = 524.89(9) pm, c = 1149.77(17) pm, β = 101.551(7) , and Z = 4. The crystal structure contains Li{sup +} cations in both tetrahedral and octahedral nitrogen coordination of the boomerang-shaped [N≡C-N-C≡N]{sup -} anions. The vibrational spectra of Li[N(CN){sub 2}] are reported as well, together with ab initio calculations for geometry and harmonic frequencies of the free dicyanamide anion. (Copyright copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of Gallic acid imprinted polymers

    Science.gov (United States)

    Pardeshi, Sushma; Dhodapkar, Rita; Kumar, Anupama

    2013-12-01

    Gallic acid (GA) is known by its antioxidant, anticarcinogenic properties and scavenger activity against several types of harmful free radicals. Molecularly imprinted polymers (MIPs) are used in separation of a pure compound from complex matrices. A stable template-monomer complex generates the MIPs with the highest affinity and selectivity for the template. The quantum chemical computations based on density functional theory (DFT) was used on the template Gallic acid (GA), monomer acrylic acid (AA) and GA-AA complex to study the nature of interactions involved in the GA-AA complex. B3LYP/6-31+G(2d,2p) model chemistry was used to optimize their structures and frequency calculations. The effect of porogen acetonitrile (ACN) on complex formation was included by using polarizable continuum model (PCM). The results demonstrated the formation of a stable GA-AA complex through the intermolecular hydrogen bonding between carboxylic acid groups of GA and AA. The Mulliken atomic charge analysis and simulated vibrational spectra also supported the stable hydrogen bonding interaction between the carboxylic acid groups of GA and AA with minimal interference of porogen ACN. Further, simulations on GA-AA mole ratio revealed that 1:4 GA-AA was optimum for synthesis of MIP for GA.

  14. Comparative analysis of the vibrational structure of the absorption spectra of acrolein in the excited ( S 1) electronic state

    Science.gov (United States)

    Koroleva, L. A.; Tyulin, V. I.; Matveev, V. K.; Pentin, Yu. A.

    2012-04-01

    The assignments of absorption bands of the vibrational structure of the UV spectrum are compared with the assignments of bands obtained by the CRDS method in a supersonic jet from the time of laser radiation damping for the trans isomer of acrolein in the excited ( S 1) electronic state. The ν00 trans = 25861 cm-1 values and fundamental frequencies, including torsional vibration frequency, obtained by the two methods were found to coincide in the excited electronic state ( S 1) for this isomer. The assignments of several absorption bands of the vibrational structure of the spectrum obtained by the CRDS method were changed. Changes in the assignment of (0-v') transition bands of the torsional vibration of the trans isomer in the Deslandres table from the ν00 trans trans origin allowed the table to be extended to high quantum numbers v'. The torsional vibration frequencies up to v' = 5 were found to be close to the frequencies found by analyzing the vibrational structure of the UV spectrum and calculated quantum-mechanically. The coincidence of the barrier to internal rotation (the cis-trans transition) in the one-dimensional model with that calculated quantum-mechanically using the two-dimensional model corresponds to a planar structure of the acrolein molecule in the excited ( S 1) electronic state.

  15. Modeling the structure and vibrational spectra for oxouranium dichloride monomer and dimer

    Science.gov (United States)

    Umreiko, D. S.; Shundalau, M. B.; Trubina, O. V.

    2010-11-01

    Structural models are designed and spectral characteristics are computed for the monomer and dimer of the oxouranium dichloride (UOCl2) molecule based on ab initio calculations. The calculations were carried out in the LANL2DZ effective core potential approximation for the uranium atom and all-electron basis sets using DFT methods for oxygen and chlorine atoms (B3LYP/cc-pVDZ). A close-to-planar Y-shaped equilibrium configuration with Cs symmetry is obtained for the UOCl2 monomer. The formation of the dimer is accompanied by both significant changes in the structure of the monomeric fragments and the actual loss of their identities. The obtained spectral characteristics are analyzed and compared with experimental data. The adequacy of the proposed models and qualitative agreement between calculation and experiment are demonstrated.

  16. Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione

    Directory of Open Access Journals (Sweden)

    Anoop kumar Pandey

    2013-01-01

    Full Text Available For 1,2-cyclobutanedione and cyclobutanone, we have carried out a comparative study of different methods like B3LYP, LSDA, and B3PW91 of DFT using 6-31G (d, p basis set and MP2 method. On comparing these methods we find that B3PW91 method is closer to the experimental one. So by using B3PW91 method, we have made a comparative study of their structures, normal mode analysis, and other properties of the two derivatives of cyclobutane. The molecular HOMO, LUMO composition, their respective energy gaps, and MESP contours/surfaces have also been drawn to explain the activity of 1,2-cyclobutanedione and cyclobutanone.

  17. Comparison of the performance of different DFT methods in the calculations of the molecular structure and vibration spectra of serotonin (5-hydroxytryptamine, 5-HT)

    Science.gov (United States)

    Yang, Yue; Gao, Hongwei

    2012-04-01

    Serotonin (5-hydroxytryptamine, 5-HT) is a monoamine neurotransmitter which plays an important role in treating acute or clinical stress. The comparative performance of different density functional theory (DFT) methods at various basis sets in predicting the molecular structure and vibration spectra of serotonin was reported. The calculation results of different methods including mPW1PW91, HCTH, SVWN, PBEPBE, B3PW91 and B3LYP with various basis sets including LANL2DZ, SDD, LANL2MB, 6-31G, 6-311++G and 6-311+G* were compared with the experimental data. It is remarkable that the SVWN/6-311++G and SVWN/6-311+G* levels afford the best quality to predict the structure of serotonin. The results also indicate that PBEPBE/LANL2DZ level show better performance in the vibration spectra prediction of serotonin than other DFT methods.

  18. Regio-Regular Oligo and Poly(3-hexyl thiophene): Precise Structural Markers from the Vibrational Spectra of Oligomer Single Crystals.

    KAUST Repository

    Brambilla, Luigi; Tommasini, Matteo; Botiz, Ioan; Rahimi, Khosrow; Agumba, John O.; Stingelin, Natalie; Zerbi, Giuseppe

    2014-01-01

    , namely, amorphous, semicrystalline, polycrystalline and single crystal. We have based our analysis on the spectra of the (3HT)8 single crystal (whose structure has been determined by selected area electron diffraction) taken as reference

  19. Molecular structure and vibrational spectra of MHal3 (M = Sc, Y, La, Lu; Hal = F, Cl, Br, I): ab initio calculations by the CISD+Q method

    International Nuclear Information System (INIS)

    Solomonik, V.G.; Marochko, O.Yu.

    2000-01-01

    Structure and vibrational spectra of MHal 3 molecules (M = Sc, Y, La, Lu; Hal = F, Cl, Br, I) are studied by the CISD+Q method. It is ascertained that equilibrium configuration of nuclei in all the molecules, except LaF 3 , is plane (D 3h symmetry), while that of LaF 3 molecule - pyramidal (C 3c symmetry). Results of the calculations are compared with previously published experimental data. Band reference in IR spectra of ScBr 3 , YF 3 and YCl 3 molecules has been corrected [ru

  20. Vibrational spectra for hydrogenated amorphous semiconductors

    International Nuclear Information System (INIS)

    Kamitakahara, W.A.; Bouchard, A.M.; Biswas, R.; Gompf, F.; Suck, J.B.

    1990-01-01

    Hydrogen vibration spectra have been measured by neutron scattering for several amorphous semiconductor materials, including a-Ge:H and a-SiC:H samples containing about 10 at. % H. The data for a-Ge:H are compared in detail with the results of realistic computer simulations

  1. Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

    Science.gov (United States)

    Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Marchewka, M. K.; Gunasekaran, S.; Anbalagan, G.

    Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO-LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted.

  2. The structure, vibrational spectra and nonlinear optical properties of the L-lysine × tartaric acid complex—Theoretical studies

    Science.gov (United States)

    Drozd, M.; Marchewka, M. K.

    2006-05-01

    The room temperature X-ray studies of L-lysine × tartaric acid complex are not unambiguous. The disorder of three atoms of carbon in L-lysine molecule is observed. These X-ray studies are ambiguous. The theoretical geometry study performed by DFT methods explain the most doubts which are connected with crystallographic measurements. The theoretical vibrational frequencies and potential energy distribution (PED) of L-lysine × tartaric acid were calculated by B3LYP method. The calculated frequencies were compared with experimental measured IR spectra. The complete assignment of the bands has been made on the basis of the calculated PED. The restricted Hartee-Fock (RHF) methods were used for calculation of the hyperpolarizability for investigated compound. The theoretical results are compared with experimental value of β.

  3. Vibrational spectra and structure of icosahedral anion of monocarba-closo-dodecaborane [CB11H12]- and its nido-derivative: [CB10H13]-

    International Nuclear Information System (INIS)

    Kononova, E.G.; Bukalov, S.S.; Lejtes, L.A.; Lysenko, K.A.; Ol'shevskaya, V.A.

    2003-01-01

    Raman and IR spectra of cesium salts of monocarborane anions [closo-CB 11 H 12 ] - and [nido-CB 10 H 13 ] - were recorded, assignment of frequencies being provided. Quantum-chemical calculation of geometry of the closo-polyhedrons [B 12 H 12 ] 2- and [CB 11 H 12 ] - along with that of frequencies and forms of normal vibrations of the latter was made. Comparison of structural and spectral characteristics in the series of isoelectronic closo-polyhedrons [B 12 H 12 ] 2- , [CB 11 H 12 ] - and p-C 2 B 10 H 12 , as well as those of the closo- and nido structures, was made [ru

  4. Vibrational Spectra of Tetrahedral Fullerenes.

    Science.gov (United States)

    Cheng; Li; Tang

    1999-01-01

    From the topological structures of the following classes of tetrahedral fullerenes-(1) Cn(h, h; -i, i), Cn(h, 0; -i, 2i), Cn(2h + i, -h + i; i, i), Cn(h - i, h + 2i; -i, 2i), and Cn(h, i; 0, i) for Td symmetry; (2) Cn(h, k; k, h), Cn(h, k; -h - k, k), and Cn(h, k; -h, h + k) for Th symmetry; (3) Cn(h, k; i, j) for T symmetry-we have obtained theoretically the formulas for the numbers of their IR and Raman active modes for all of the tetrahedral fullerenes through the decomposition of their nuclear motions into irreducible representations by means of group theory. Copyright 1999 Academic Press.

  5. The Vibrational Spectra of the Boron Halides and their Molecular ...

    African Journals Online (AJOL)

    The structures, interaction energies and vibrational spectra of the van derWaals complexes formed between boron trifluoride, as Lewis acid, and water and hydrogen sulphide, as Lewis bases, have been determined by means of ab initio calculations at the second-order level of Møller-Plesset perturbation theory, using a ...

  6. The molecular, electronic structures and vibrational spectra of metal-free, N,N'-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations.

    Science.gov (United States)

    Liu, Zhongqiang; Zhang, Xianxi; Zhang, Yuexing; Li, Renjie; Jiang, Jianzhuang

    2006-10-01

    A theoretical investigation of the fully optimized geometries and electronic structures of the metal-free (TPdPzH(2)), N,N'-dideuterio (TPdPzD(2)), and magnesium (TPdPzMg) tetra-2,3-pyridino-porphyrazine has been conducted based on density functional theory. The optimized geometries at density functional theory level for these compounds are reported here for the first time. A comparison between the different molecules for the geometry, molecular orbital, and atomic charge is made. The substituent effect of the N atoms on the molecular structures of these compounds is discussed. The IR and Raman spectra for these three compounds have also been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH, NM, and pyridine ring vibrational bands in the IR and Raman spectra have been made based on assistance of animated pictures. The simulated IR spectra of TPdPzH(2) are compared with the experimental absorption spectra, and very good consistency has been found. The isotope effect on the IR and Raman spectra is also discussed.

  7. L-lysine-L-tartaric acid: New molecular complex with nonlinear optical properties. Structure, vibrational spectra and phase transitions

    International Nuclear Information System (INIS)

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

    2005-01-01

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

  8. Molecular dynamics study of structure and vibrational spectra at zwitterionoic lipid/aqueous KCl, NaCl, and CaCl2 solution interfaces

    Science.gov (United States)

    Ishiyama, Tatsuya; Shirai, Shinnosuke; Okumura, Tomoaki; Morita, Akihiro

    2018-06-01

    Molecular dynamics (MD) simulations of KCl, NaCl, and CaCl2 solution/dipalmytoylphosphatidylcholine lipid interfaces were performed to analyze heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectra in relation to the interfacial water structure. The present MD simulation well reproduces the experimental spectra and elucidates a specific cation effect on the interfacial structure. The K+, Na+, and Ca2+ cation species penetrate in the lipid layer more than the anions in this order, due to the electrostatic interaction with negative polar groups of lipid, and the electric double layer between the cations and anions cancels the intrinsic orientation of water at the water/lipid interface. These mechanisms explain the HD-VSFG spectrum of the water/lipid interface and its spectral perturbation by adding the ions. The lipid monolayer reverses the order of surface preference of the cations at the solution/lipid interface from that at the solution/air interface.

  9. Molecular structure, vibrational spectra and quantum chemical MP2/DFT studies toward the rational design of hydroxyurea imprinted polymer

    Science.gov (United States)

    Prasad, Bhim Bali; Rai, Garima

    2013-03-01

    In this study, both experimental and theoretical vibrational spectra of template (hydroxyurea, HU), monomer (N-(4,6-bisacryloyl amino-[1,3,5] triazine-2-yl-)-acryl amide, TAT), and HU-TAT complexes were compared and these were respectively found to be in good agreement. Binding energies of HU, when complexed with different monomers, were computed using second order Moller Plesset theory (MP2) at 6-311++G(d,p) level both in the gas as well as solution phases. HU is an antineoplastic agent extensively being used in the treatment of polycythaemia Vera and thrombocythemia. It is also used to reduce the frequency of painful attacks in sickle cell anemia. It has antiretroviral property in disease like AIDS. All spectral characterizations were made using Density Functional Theory (DFT) at B3LYP employing 6-31+g(2d, 2p) basis set. The theoretical values for 13C and 1H NMR chemical shifts were found to be in accordance with the corresponding experimental values. Of all different monomers studied for the synthesis of molecularly imprinted polymer (MIP) systems, the monomer TAT (2 mol) was typically found to have a best binding score requisite for complexation with HU (1 mol) at the ground state.

  10. X-ray, MP2 and DFT studies of the structure and vibrational spectra of trigonellinium chloride

    International Nuclear Information System (INIS)

    Szafran, M.; Koput, J.; Dega-Szafran, Z.; Katrusiak, A.; Pankowski, M.; Stobiecka, K.

    2003-01-01

    The effects of hydrogen bonding, inter- and intramolecular electrostatic interactions on the conformation of trigonellinium chloride, TRGH...Cl, in the crystal and on that of a single molecule have been studied by X-ray diffraction, FT-IR, Raman, 1 H and 13 C NMR spectroscopies, and by MP2 and DFT calculations. In the crystal, the Cl - anion is connected with protonated trigonelline via hydrogen bond, O-H...Cl - =2.915(3) Angst, and three N + ...Cl - intermolecular electrostatic interactions. In a single molecule, the Cl - anion is also engaged in a slightly longer hydrogen bond, O-H...Cl - =2.948-3.019 Angst, but only in one type of intramolecular electrostatic interaction. The optimized bond lengths and bond angles at the MP2 and B3LYP levels of theory are in good agreement with the X-ray data, except conformation of the COOH group, which is cis (syn) in the crystal and trans (anti) in the single molecule. The probable assignments for the experimental solid state vibrational spectra of TRGH.Cl and TRGD.Cl based on the calculated MP2/cc-pVDZ frequencies and intensities were made. The effect of quaternization of nicotinic acid, its salt and amide on chemical shifts of the ring protons and carbons is analyzed

  11. DFT calculations of the structures and vibrational spectra of the [Fe(bpy){sub 3}]{sup 2+} and [Ru(bpy){sub 3}]{sup 2+} complexes

    Energy Technology Data Exchange (ETDEWEB)

    Alexander, Bruce D. [School of Science, University of Greenwich at Medway, Central Avenue, Chatham Maritime, Kent ME4 4TB (United Kingdom); Dines, Trevor J. [Division of Electronic Engineering and Physics, University of Dundee, Dundee DD1 4HN (United Kingdom)], E-mail: t.j.dines@dundee.ac.uk; Longhurst, Rayne W. [Division of Electronic Engineering and Physics, University of Dundee, Dundee DD1 4HN (United Kingdom)

    2008-09-03

    Structures of the [M(bpy){sub 3}]{sup 2+} complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy){sub 3}]{sup 2+} which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the {sup 1}E MLCT excited state.

  12. DFT calculations of the structures and vibrational spectra of the [Fe(bpy)3]2+ and [Ru(bpy)3]2+ complexes

    International Nuclear Information System (INIS)

    Alexander, Bruce D.; Dines, Trevor J.; Longhurst, Rayne W.

    2008-01-01

    Structures of the [M(bpy) 3 ] 2+ complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy) 3 ] 2+ which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the 1 E MLCT excited state

  13. DFT calculations of the structures and vibrational spectra of the [Fe(bpy) 3] 2+ and [Ru(bpy) 3] 2+ complexes

    Science.gov (United States)

    Alexander, Bruce D.; Dines, Trevor J.; Longhurst, Rayne W.

    2008-09-01

    Structures of the [M(bpy) 3] 2+ complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy) 3] 2+ which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the 1E MLCT excited state.

  14. A complete assignment of the vibrational spectra of 2-furoic acid based on the structures of the more stable monomer and dimer

    Science.gov (United States)

    Ghalla, Houcine; Issaoui, Noureddine; Castillo, María Victoria; Brandán, Silvia Antonia; Flakus, Henryk T.

    2014-03-01

    The structural and vibrational properties of cyclic dimer of 2-furoic acid (2FA) were predicted by combining the available experimental infrared and Raman spectra in the solid phase and ab initio calculations based on density functional theory (DFT) with Pople's basis sets. The calculations show that there are two cyclic dimers for the title molecule that have been theoretically determined in the gas phase, and that only one of them, cis conformer, is present in the solid phase. The complete assignment of the 66 normal vibrational modes for the cis cyclic dimer was performed using the Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology. Four strong bands in the infrared spectrum at 1583, 1427, 1126 and 887 cm-1 and the group of bands in the Raman spectrum at 1464, 1452, 1147, 1030, 885, 873, 848, 715 and 590 cm-1 are characteristic of the dimeric form of 2FA in the solid phase. In this work, the calculated structural and vibrational properties of both dimeric species were analyzed and compared between them. In addition, three types of atomic charges, bond orders, possible charge transfer, topological properties of the furan rings, Natural Bond Orbital (NBO) and Atoms in Molecules (AIM) theory calculations were employed to study the stabilities and intermolecular interactions of the both dimers of 2FA.

  15. Crystal and molecular structure of N-(4-nitrophenyl)-β-alanine—Its vibrational spectra and theoretical calculations

    Science.gov (United States)

    Marchewka, M. K.; Drozd, M.; Janczak, J.

    2011-08-01

    The N-(4-nitrophenyl)-β-alanine in crystalline form directly by the addition of 4-nitroaniline to the acrylic acid in aqueous solution has been obtained. The title β-alanine derivative crystallizes in the P2 1/ c space group of monoclinic system with four molecules per unit cell. The X-ray geometry of β-alanine derivative molecule has been compared with those obtained by molecular orbital calculations corresponding to the gas phase. In the crystal the molecules related by an inversion center interact via symmetrically equivalent O-H⋯O hydrogen bonds with O⋯O distance of 2.656(2) Å forming a dimeric structure. The dimers of β-alanine derivative weakly interact via N-H⋯O hydrogen bonds between the H atom of β-amine groups and one of O atom of nitro groups. The room temperature powder vibrational (infrared and Raman) measurements are in accordance with the X-ray analysis. In aqueous solution of 4-nitroaniline and acrylic acid, the double C dbnd C bond of vinyl group of acrylic acid breaks as result of 4-nitroaniline addition.

  16. The molecular structure and vibrational spectra of N-(2,2-diphenylacetyl)- N'-(naphthalen-1yl)-thiourea by Hartree-Fock and density functional methods

    Science.gov (United States)

    Arslan, Hakan; Mansuroglu, Demet Sezgin; VanDerveer, Don; Binzet, Gun

    2009-04-01

    N-(2,2-Diphenylacetyl)- N'-(naphthalen-1yl)-thiourea (PANT) has been synthesized and characterized by elemental analysis, IR spectroscopy and 1H NMR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the triclinic space group P-1, Z = 2 with a = 10.284(2) Å, b = 10.790(2) Å, c = 11.305(2) Å, α = 64.92(3)°, β = 89.88(3)°, γ = 62.99(3)°, V = 983.7(3) Å 3 and Dcalc = 1.339 Mg/m 3. The molecular structure, vibrational frequencies and infrared intensities of PANT were calculated by the Hartree-Fock and density functional theory methods (BLYP and B3LYP) using the 6-31G* basis set. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. We obtained 22 stable conformers for the title compound; however Conformer 1 is approximately 9.53 kcal/mol more stable than Conformer 22. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of Conformer 17. The harmonic vibrations computed for this compound by the B3LYP/6-31G* method are in good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using the VEDA 4 program. A general better performance of the investigated methods was calculated by PAVF 1.0 program.

  17. A theoretical study of the molecular structures and vibrational spectra of the N 2O⋯(HF) 2

    Science.gov (United States)

    de Lima, Nathália B.; Ramos, Mozart N.

    2012-01-01

    Theoretical calculations using both the MP2 and B3LYP levels of calculation with a 6-311++G(3df,3pd) basis set have been performed to determine stable structures and molecular properties for the H-bonded complexes involving nitrous oxide (N 2O) and two HF molecules. Five complex have been characterized as minima since no imaginary frequency was found. Three complex are predicted to be relatively more stable with binding energies varying from 14 kJ mol -1 to 23 kJ mol -1 after BSSE and ZPE corrections. Our calculations have revealed that the second complexation with HF preferably occurs with the first complexed HF molecule, i.e., forming the X⋯H sbnd F⋯H sbnd F skeleton with X = O or N instead the F sbnd H⋯N sbnd N sbnd O⋯H sbnd F one. As expected, the H sbnd F chemical bonds are increased after complexation due to intermolecular charge transfer from "n" isolated pair of the X atom (X = N, O or F) to the σ ∗ anti-bonding orbital of HF. For the strongly bounded complex, the doubly complexed HF molecule acts as a bridge between the two end molecules while transferring electrons from N 2O to HF. Both possess the same amount of residual charge but with opposite signs. The H sbnd F stretching frequency of the monoprotic acid is shifted downward after complexation whereas its IR intensity is much enhanced. This increase has been adequately interpreted in terms of equilibrium hydrogen charge and charge-flux associated to the H sbnd F stretching using the CCFOM model for infrared intensities. This procedure has also allowed to analyze the new vibrational modes arising upon H-bond formation, especially those associated with the out-of-plane and in-plane HF bending modes, which are pure rotations in the HF isolated molecule.

  18. Vibrational spectra, molecular structure, NBO, HOMO-LUMO and first order hyperpoalarizability analysis of 1,4-bis(4-formylphenyl)anthraquinone by density functional theory

    Science.gov (United States)

    Renjith, R.; Mary, Y. Sheena; Varghese, Hema Tresa; Panicker, C. Yohannan; Thiemann, Thies; Van Alsenoy, Christian

    2014-10-01

    Anthraquinone derivatives are most important class of a system that absorb in the visible region. Infrared and Raman spectroscopic analyses were carried out on 1,4-bis(4-formylphenyl)anthraquinone. The interpretation of the spectra was aided by DFT calculations of the molecule. The vibrational wavenumbers were examined theoretically using the Gaussian09 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. A computation of the first hyperpolarizability of the compound indicates that this class of substituted anthraquinones may be a good candidate as a NLO material. Optimized geometrical parameters of the compound are in agreement with similar reported structures. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis.

  19. Theoretical investigation of molecular structure and vibrational spectra of 4,5-bis-(2-isopropyl-5- methylphenoxy) phthalonitrile molecule

    International Nuclear Information System (INIS)

    Avci, D.

    2005-01-01

    The molecular geometry and vibrational frequencies of 4,5-bis-(2-isopropyl-5- methylphenoxy) phthalonitrile in the ground state have been calculated using the Hartree- Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. The optimized geometric bond lengths and bond angles obtained by using HF and DFT (B3LYP) show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies of 4,5-bis-(2-isopropyl-5-methylphenoxy) phthalonitrile with calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems

  20. Vibration spectra of single atomic nanocontacts

    International Nuclear Information System (INIS)

    Bourahla, B; Khater, A; Rafil, O; Tigrine, R

    2006-01-01

    This paper introduces a simple model for an atomic nanocontact, where its mechanical properties are analysed by calculating numerically the local spectral properties at the contact atom and the nearby atoms. The standard methodology for calculating phonon spectral densities is extended to enable the calculation of localized contact modes and local density of states (DOS). The model system considered for the nanocontact consists of two sets of triple parallel semi-infinite atomic chains joined by a single atom in between. The matching method is used, in the harmonic approximation, to calculate the local Green's functions for the irreducible set of sites that constitute the inhomogeneous nanocontact domain. The Green's functions yield the vibration spectra and the DOS for the atomic sites. These are numerically calculated for different cases of elastic hardening and softening of the nanocontact domain. The purpose is to investigate how the local dynamics respond to local changes in the elastic environment. The analysis of the spectra and of the DOS identifies characteristic features and demonstrates the central role of a core subset of these sites for the dynamics of the nanocontact. The system models a situation which may be appropriate for contact atomic force microscopy

  1. Vibrational spectra of double oxides of calcium and indium

    International Nuclear Information System (INIS)

    Porotnikov, N.V.; Kondratov, O.I.; Petrov, K.I.; Olikov, I.I.

    1980-01-01

    Vibrational spectra of Ca 40 In 2 O 4 and Ca 44 In 2 O 4 dioxides have been studied. Calculations of a theoretical vibrational spectrum of isotope-substituted compounds have been carried out in the approximation of polymer chains of the valence-force field method. The assignment of experimental spectra is proposed. The force field of crystals is evaluated [ru

  2. PGOPHER: A program for simulating rotational, vibrational and electronic spectra

    International Nuclear Information System (INIS)

    Western, Colin M.

    2017-01-01

    The PGOPHER program is a general purpose program for simulating and fitting molecular spectra, particularly the rotational structure. The current version can handle linear molecules, symmetric tops and asymmetric tops and many possible transitions, both allowed and forbidden, including multiphoton and Raman spectra in addition to the common electric dipole absorptions. Many different interactions can be included in the calculation, including those arising from electron and nuclear spin, and external electric and magnetic fields. Multiple states and interactions between them can also be accounted for, limited only by available memory. Fitting of experimental data can be to line positions (in many common formats), intensities or band contours and the parameters determined can be level populations as well as rotational constants. PGOPHER is provided with a powerful and flexible graphical user interface to simplify many of the tasks required in simulating, understanding and fitting molecular spectra, including Fortrat diagrams and energy level plots in addition to overlaying experimental and simulated spectra. The program is open source, and can be compiled with open source tools. This paper provides a formal description of the operation of version 9.1. - Highlights: • Easy-to-use graphical interface for assigning and understanding molecular spectra. • Simulates rotational and vibrational structure of many types of molecular spectra. • Fits molecular properties to line positions or spectral contours. • Handles linear molecules and symmetric and asymmetric tops. • Handles perturbations, nuclear and electron spin, and electric and magnetic fields.

  3. Rotational structure in molecular infrared spectra

    CERN Document Server

    di Lauro, Carlo

    2013-01-01

    Recent advances in infrared molecular spectroscopy have resulted in sophisticated theoretical and laboratory methods that are difficult to grasp without a solid understanding of the basic principles and underlying theory of vibration-rotation absorption spectroscopy. Rotational Structure in Molecular Infrared Spectra fills the gap between these recent, complex topics and the most elementary methods in the field of rotational structure in the infrared spectra of gaseous molecules. There is an increasing need for people with the skills and knowledge to interpret vibration-rotation spectra in many scientific disciplines, including applications in atmospheric and planetary research. Consequently, the basic principles of vibration-rotation absorption spectroscopy are addressed for contemporary applications. In addition to covering operational quantum mechanical methods, spherical tensor algebra, and group theoretical methods applied to molecular symmetry, attention is also given to phase conventions and their effe...

  4. Furan interaction with the Si(001)-(2 x 2) surface: structural, energetics, and vibrational spectra from first-principles

    International Nuclear Information System (INIS)

    Miotto, R; Ferraz, A C

    2009-01-01

    In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of furan on the silicon (001) surface. A direct comparison of different adsorption structures with x-ray photoelectron spectroscopy (XPS), ultra-violet photoelectron spectroscopy (UPS), high resolution electron energy loss spectroscopy (HREELS), near edge x-ray absorption fine structure (NEXAFS), and high resolution spectroscopy experimental data allows us to identify the [4+2 ] cycloaddition reaction as the most probable adsorbate. In addition, theoretical scanning tunnelling microscopy (STM) images are presented, with a view to contributing to further experimental investigations.

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

    CERN Document Server

    Wilson, E Bright; Cross, Paul C

    1980-01-01

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

  6. Vibrational spectra of double oxides of calcium and scandium

    International Nuclear Information System (INIS)

    Porotnikov, N.V.; Kondratov, O.I.; Petrov, K.I.; Olikov, I.I.

    1981-01-01

    The vibrational spectra of calcium and scandium double oxides 40 CaSc 2 O 4 and 44 CaSc 2 O 4 in the range of 30-1000 cm -1 are studied. In the approximation of the polymer chains of the method of valent-force field the calculation of the theoretical vibrational spectrum of isotope-substituted compounds is made, the attribution of the experimental spectra is suggested, the frequency branches of the vibrations of periodic chains are built, the force field of crystals is evaluated [ru

  7. Vibrational spectra and thermodynamics of biomolecule: 5-chlorocytosine

    Czech Academy of Sciences Publication Activity Database

    Rastori, V. K.; Palafox, M. A.; Lang, Kamil; Singhal, S.K.; Soni, R.K.; Sharma, R.

    2006-01-01

    Roč. 44, č. 9 (2006), s. 653-660 ISSN 0019-5596 Institutional research plan: CEZ:AV0Z40320502 Keywords : vibrational spectra * 5-chlorocytosine * laser Raman spectra Subject RIV: CA - Inorganic Chemistry Impact factor: 0.380, year: 2006

  8. Crystal structures and vibrational spectra of biuret co-crystals with cyanuric and glutaric acids, discussion of hydrogen bonding involving carbonyl groups

    Czech Academy of Sciences Publication Activity Database

    Matulková, I.; Mathauserová, J.; Císařová, I.; Němec, I.; Fábry, Jan

    2016-01-01

    Roč. 231, č. 5 (2016), s. 291-300 ISSN 2194-4946 R&D Projects: GA ČR GA14-05506S Institutional support: RVO:68378271 Keywords : biuret * crystal structure analysis * hydrogen bonding * vibrational spectroscopy * X-ray diffraction Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.179, year: 2016

  9. Spectra and structure of silicon containing compounds. XXXII. Raman and infrared spectra, conformational stability, vibrational assignment and ab initio calculations of n-propylsilane-d0 and Si-d3.

    Science.gov (United States)

    Durig, James R; Pan, Chunhua; Guirgis, Gamil A

    2003-03-15

    The infrared (3100-40 cm(-1)) and Raman (3100-20 cm(-1)) spectra of gaseous and solid n-propylsilane, CH(3)CH(2)CH(2)SiH(3) and the Si-d(3) isotopomer, CH(3)CH(2)CH(2)SiD(3), have been recorded. Additionally, the Raman spectra of the liquids have been recorded and qualitative depolarization values obtained. Both the anti and gauche conformers have been identified in the fluid phases but only the anti conformer remains in the solid. Variable temperature (-105 to -150 degrees C) studies of the infrared spectra of n-propylsilane dissolved in liquid krypton have been recorded and the enthalpy difference has been determined to be 220+/-22 cm(-1) (2.63+/-0.26 kJ mol(-1)) with the anti conformer the more stable form. A similar value of 234+/-23 cm(-1) (2.80+/-0.28 kJ mol(-1)) was obtained for deltaH for the Si-d(3) isotopomer. At ambient temperature it is estimated that there is 30+/-2% of the gauche conformer present. The potential function governing the conformation interchange has been estimated from the far infrared spectral data, the enthalpy difference, and the dihedral angle of the gauche conformer, which is compared to the one predicted from ab initio MP2/6-31G(d) calculations. The barriers to conformational interchange are: 942, 970 and 716 cm(-1) for the anti to gauche, gauche to gauche, and gauche to anti conformers, respectively. Relatively complete vibrational assignments are proposed for both the n-propylsilane-d(0) and Si-d(3) molecules based on the relative infrared and Raman spectral intensities, infrared band contours, depolarization ratios, and normal coordinate calculations. The geometrical parameters, harmonic force constants, vibrational frequencies, infrared intensities, Raman activities and depolarization ratios, and energy differences have been obtained for the anti and gauche conformers from ab initio MP2/6-31G(d) calculations. Structural parameters and energy differences have also been obtained utilizing the larger 6-311 + G(d,p) and 6-311 + G(2

  10. Spectra and structure of silicon containing compounds. XXXII. Raman and infrared spectra, conformational stability, vibrational assignment and ab initio calculations of n-propylsilane-d 0 and Si-d 3

    Science.gov (United States)

    Durig, James R.; Pan, Chunhua; Guirgis, Gamil A.

    2003-03-01

    The infrared (3100-40 cm -1) and Raman (3100-20 cm -1) spectra of gaseous and solid n-propylsilane, CH 3CH 2CH 2SiH 3 and the Si-d 3 isotopomer, CH 3CH 2CH 2SiD 3, have been recorded. Additionally, the Raman spectra of the liquids have been recorded and qualitative depolarization values obtained. Both the anti and gauche conformers have been identified in the fluid phases but only the anti conformer remains in the solid. Variable temperature (-105 to -150 °C) studies of the infrared spectra of n-propylsilane dissolved in liquid krypton have been recorded and the enthalpy difference has been determined to be 220±22 cm -1 (2.63±0.26 kJ mol -1) with the anti conformer the more stable form. A similar value of 234±23 cm -1 (2.80±0.28 kJ mol -1) was obtained for Δ H for the Si-d 3 isotopomer. At ambient temperature it is estimated that there is 30±2% of the gauche conformer present. The potential function governing the conformation interchange has been estimated from the far infrared spectral data, the enthalpy difference, and the dihedral angle of the gauche conformer, which is compared to the one predicted from ab initio MP2/6-31G(d) calculations. The barriers to conformational interchange are: 942, 970 and 716 cm -1 for the anti to gauche, gauche to gauche, and gauche to anti conformers, respectively. Relatively complete vibrational assignments are proposed for both the n-propylsilane-d 0 and Si-d 3 molecules based on the relative infrared and Raman spectral intensities, infrared band contours, depolarization ratios, and normal coordinate calculations. The geometrical parameters, harmonic force constants, vibrational frequencies, infrared intensities, Raman activities and depolarization ratios, and energy differences have been obtained for the anti and gauche conformers from ab initio MP2/6-31G(d) calculations. Structural parameters and energy differences have also been obtained utilizing the larger 6-311+G(d,p) and 6-311+G(2d,2p) basis sets. From the isolated

  11. Algebraic descriptions of nuclear and molecular rotation-vibration spectra

    International Nuclear Information System (INIS)

    Roosmalen, O.S. van.

    1982-01-01

    The application of algebraic models to the description of rotational and vibrational degrees of freedom of nuclei and molecules are discussed. Simple model Hamiltonians are shown to give good agreement with the energy spectra of diatomic molecules and nuclei. Some formal aspects of path integral methods for many-boson systems are treated. The two representations for the quantum mechanical propagator are compared and appear to be identical in leading order in 1/N (N is the number of bosons). Approximations for both are static and dynamic problems are discussed. Applications of mean field techniques are also treated. A description of tri- and tetra-atomic molecules in terms of a U(4)xU(4) and U(4)xU(4)xU(4) group structure is given. Linear molecules appear to correspond with symmetries of O(4) type. S-matrix elements are calculated to test mean field methods, and the results compared with exact calculations. (Auth.)

  12. Electronic and vibrational circular dichroism spectra of (R)-(-)-apomorphine

    Energy Technology Data Exchange (ETDEWEB)

    Abbate, Sergio, E-mail: abbate@med.unibs.it [Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia, Viale Europa 11, 25123 Brescia (Italy); CNISM, Consorzio Interuniversitario Scienze Fisiche della Materia, Via della Vasca Navale 84, 00146 Roma (Italy); Longhi, Giovanna; Lebon, France [Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia, Viale Europa 11, 25123 Brescia (Italy); CNISM, Consorzio Interuniversitario Scienze Fisiche della Materia, Via della Vasca Navale 84, 00146 Roma (Italy); Tommasini, Matteo [Dipartimento di Chimica, Materiali e Ingegneria Chimica ' G. Natta' , Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy); Consorzio Interuniversitario per la Scienza e Tecnologia dei Materiali (INSTM), Unita di Ricerca del Politecnico di Milano (Dip. CMIC), Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

    2012-09-11

    Highlights: Black-Right-Pointing-Pointer ECD and VCD Spectra of (R)-(-)-apomorphine measured in various solvents. Black-Right-Pointing-Pointer DFT calculations allow to study the protonation state and conformations. Black-Right-Pointing-Pointer Contributions from catechol OH vibrations to the VCD spectra is studied. -- Abstract: Apomorphine is a chiral drug molecule; notwithstanding its extraordinary importance, little attention has been paid to the characterization of its chiroptical properties. Here we report on its electronic circular dichroism (ECD) spectra, recorded in methanol and water, and vibrational circular dichroism (VCD) in methanol and dimethyl sulfoxide (DMSO) solutions. Density functional theory (DFT) calculations have allowed us to interpret the spectra and to evaluate the role of possible conformations, charge-states and interactions with counter ions.

  13. Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, thermodynamic analysis and normal coordinate analysis of Salicylaldehyde p-methylphenylthiosemicarbazone by density functional method

    Science.gov (United States)

    Porchelvi, E. Elamurugu; Muthu, S.

    2015-01-01

    The thiosemicarbazone compound, Salicylaldehyde p-methylphenylthiosemicarbazone (abbreviated as SMPTSC) was synthesized and characterized by FTIR, FT-Raman and UV. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31++G(d,p) basis set. The molecular geometry and vibrational frequencies were calculated and compared with the experimental data. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using density functional theory (DFT/B3LYP) with 6-311++G(d,p) basis set. The stability and charge delocalization of the molecule was studied by natural bond orbital (NBO) analysis. Thearomaticities of the phenyl rings were studied using the standard harmonic oscillator model of aromaticity (HOMA) index. Mulliken population analysis on atomic charges is also calculated. The molecule orbital contributions are studied by density of energy states (DOSs).

  14. Franck-Condon fingerprinting of vibration-tunneling spectra.

    Science.gov (United States)

    Berrios, Eduardo; Sundaradevan, Praveen; Gruebele, Martin

    2013-08-15

    We introduce Franck-Condon fingerprinting as a method for assigning complex vibration-tunneling spectra. The B̃ state of thiophosgene (SCCl2) serves as our prototype. Despite several attempts, assignment of its excitation spectrum has proved difficult because of near-degenerate vibrational frequencies, Fermi resonance between the C-Cl stretching mode and the Cl-C-Cl bending mode, and large tunneling splittings due to the out-of-plane umbrella mode. Hence, the spectrum has never been fitted to an effective Hamiltonian. Our assignment approach replaces precise frequency information with intensity information, eliminating the need for double resonance spectroscopy or combination differences, neither of which have yielded a full assignment thus far. The dispersed fluorescence spectrum of each unknown vibration-tunneling state images its character onto known vibrational progressions in the ground state. By using this Franck-Condon fingerprint, we were able to determine the predominant character of several vibration-tunneling states and assign them; in other cases, the fingerprinting revealed that the states are strongly mixed and cannot be characterized with a simple normal mode assignment. The assigned transitions from vibration-tunneling wave functions that were not too strongly mixed could be fitted within measurement uncertainty by an effective vibration-tunneling Hamiltonian. A fit of all observed vibration-tunneling states will require a full resonance-tunneling Hamiltonian.

  15. Interstellar dehydrogenated PAH anions: vibrational spectra

    Science.gov (United States)

    Buragohain, Mridusmita; Pathak, Amit; Sarre, Peter; Gour, Nand Kishor

    2018-03-01

    Interstellar polycyclic aromatic hydrocarbon (PAH) molecules exist in diverse forms depending on the local physical environment. Formation of ionized PAHs (anions and cations) is favourable in the extreme conditions of the interstellar medium (ISM). Besides in their pure form, PAHs are also likely to exist in substituted forms; for example, PAHs with functional groups, dehydrogenated PAHs etc. A dehydrogenated PAH molecule might subsequently form fullerenes in the ISM as a result of ongoing chemical processes. This work presents a density functional theory (DFT) calculation on dehydrogenated PAH anions to explore the infrared emission spectra of these molecules and discuss any possible contribution towards observed IR features in the ISM. The results suggest that dehydrogenated PAH anions might be significantly contributing to the 3.3 μm region. Spectroscopic features unique to dehydrogenated PAH anions are highlighted that may be used for their possible identification in the ISM. A comparison has also been made to see the size effect on spectra of these PAHs.

  16. CO 2 laser photoacoustic spectra and vibrational modes of heroin ...

    Indian Academy of Sciences (India)

    Heroin, morphine and narcotine are very large molecules having 50, 40 and 53 atoms respectively. Moderately high resolution photoacoustic (PA) spectra have been recorded in 9.6 m and 10.6 m regions of CO2 laser. It is very difficult to assign the modes of vibrations for PA bands by comparison with conventional low ...

  17. Calculation of ground vibration spectra from heavy military vehicles

    Science.gov (United States)

    Krylov, V. V.; Pickup, S.; McNuff, J.

    2010-07-01

    The demand for reliable autonomous systems capable to detect and identify heavy military vehicles becomes an important issue for UN peacekeeping forces in the current delicate political climate. A promising method of detection and identification is the one using the information extracted from ground vibration spectra generated by heavy military vehicles, often termed as their seismic signatures. This paper presents the results of the theoretical investigation of ground vibration spectra generated by heavy military vehicles, such as tanks and armed personnel carriers. A simple quarter car model is considered to identify the resulting dynamic forces applied from a vehicle to the ground. Then the obtained analytical expressions for vehicle dynamic forces are used for calculations of generated ground vibrations, predominantly Rayleigh surface waves, using Green's function method. A comparison of the obtained theoretical results with the published experimental data shows that analytical techniques based on the simplified quarter car vehicle model are capable of producing ground vibration spectra of heavy military vehicles that reproduce basic properties of experimental spectra.

  18. Density functional theory study of vibrational spectra, and ...

    Indian Academy of Sciences (India)

    The FTIR and FT Raman spectra of dacarbazine were recorded in the regions 4000-400 and 3500-100 cm-1, respectively. The optimized geometry, wavenumber, polarizability and several thermodynamic properties of dacarbazine were studied using ab initio Hartree-Fock, MP2 and DFT methods. A complete vibrational ...

  19. Molecular Geometry And Vibrational Spectra of 2'-chloroacetanilide

    International Nuclear Information System (INIS)

    Gokce, H.

    2008-01-01

    The molecular structure, vibrational frequencies and the corresponding vibrational assingments of 2'-chloroacetanilide in the ground state have been calculated by using Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods with 6-311++G(d,p) basis set. The obtained vibrational frequencies and optimized geometric parameters (bond lenghts and angles) are in very good agreement with the experimental data. The comparison of the observed and calculated vibrational frequencies assignments of 2'-chloroacetanilide exhibit that the scaled DFT/B3LYP method is superior to be scaled HF method. Furthermore the calculated Infrared and Raman intensities are also reported

  20. Monothiodibenzoylmethane: Structural and vibrational assignments

    DEFF Research Database (Denmark)

    Hansen, Bjarke Knud Vilster; Gorski, Alexander; Posokhov, Yevgen

    2007-01-01

    vibrational spectra were compared with theoretical transitions obtained with B3LYP/cc-pVTZ density functional theory (DFT). The results leave no doubt that the stable ground state configuration of TDBM corresponds to the intramolecularly hydrogen bonded enol form (e-CCC), and that the photoproduct corresponds...

  1. Molecular Structure, Vibrational Spectra, Quantum Chemical Calculations and Photochemistry of Picolinamide and Isonicotinamide Isolated in Cryogenic Inert Matrixes and in the Neat Low-Temperature Solid Phases

    OpenAIRE

    Borba, Ana; Gómez-Zavaglia, Andrea; Fausto, R.

    2007-01-01

    Picolinamide (PA) and isonicotinamide (INA), two structural isomers of pyridinecarboxamide, have been investigated by matrix isolation and low-temperature solid-state infrared spectroscopy, combined with UV (λ > 235 nm) photoexcitation and density functional theory and ab initio (MP2) theoretical studies. In consonance with the theoretical data, both PA and INA were found to exist in a single conformation in cryogenic rare gas matrixes. Comparison between the experimental spectra of the matri...

  2. Structural Stability and Vibration

    DEFF Research Database (Denmark)

    Wiggers, Sine Leergaard; Pedersen, Pauli

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

  3. Quantum algebraic description of vibrational and transitional nuclear spectra

    International Nuclear Information System (INIS)

    Raychev, P.P.; Roussev, R.P.; Inrne, D.

    1995-01-01

    A physically motivated extension of the SU q (2) model of rotational nuclear spectra is introduced, which is applicable in the vibrational and transitional regions as well. The deformation parameter is related to the centrifugal stretching effect, while the new parameter c allows the spectrum to be an expansion in terms of J(J+c) instead of J(J+1), thus describing nuclear anharmonicities in a way similar to the Interacting Boson Model and the Generalized Variable Moment of Inertia model

  4. Structural Stability and Vibration

    DEFF Research Database (Denmark)

    Wiggers, Sine Leergaard; Pedersen, Pauli

    at the University of Southern Denmark, it reports on fundamental formulas and makes uses of graphical representation to promote understanding. Thanks to the emphasis put on analytical methods and numerical results, the book is meant to make students and engineers familiar with all fundamental equations...... and their derivation, thus stimulating them to write interactive and dynamic programs to analyze instability and vibrational modes....

  5. Cyanide bridged hetero-metallic polymeric complexes: Syntheses, vibrational spectra, thermal analyses and crystal structures of complexes [M(1,2-dmi)2Ni(μ-CN)4]n (M = Zn(II) and Cd(II))

    Science.gov (United States)

    Kürkçüoğlu, Güneş Süheyla; Sayın, Elvan; Şahin, Onur

    2015-12-01

    Two cyanide bridged hetero-metallic complexes of general formula, [M(1,2-dmi)2Ni(μ-CN)4]n (1,2-dmi = 1,2-dimethylimidazole and M = Zn(II) or Cd(II)) have been synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, single crystal X-ray diffraction, thermal analyses and elemental analyses. The crystallographic analyses reveal that the complexes, [Zn(1,2-dmi)2Ni(μ-CN)4] (1) and [Cd(1,2-dmi)2Ni(μ-CN)4] (2), have polymeric 2D networks. In the complexes, four cyanide groups of [Ni(CN)4]2- coordinated to the adjacent M(II) ions and distorted octahedral geometries of complexes are completed by two nitrogen atoms of trans 1,2-dmi ligands. The structures of 1 and 2 are similar and linked via intermolecular hydrogen bonding, C-H⋯Ni interactions to give rise to 3D networks. Vibration assignments are given for all the observed bands and the spectral features also supported to the crystal structures of heteronuclear complexes. The FT-IR and Raman spectra of the complexes are very much consistent with the structural data presented.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-04-01

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

  7. Vibration-rotation band intensities in the IR spectra of polyatomic molecules

    International Nuclear Information System (INIS)

    El'kin, M.D.; Kosterina, E.K.; Berezin

    1995-01-01

    Using the curvilinear vibrational coordinates for a nuclear subsystem, expressions for the effective dipole-moment operators are derived in order to analyze the vibrational-rotational transitions in the IR spectra of polyatomic rigid molecules. The explicit expressions obtained for the intensities of hot bands allow one to estimate the influence of the vibration-rotation interaction within the framework of the adopted molecular-vibration model. The suggested method is shown to be suitable for Raman spectra analysis. 12 refs

  8. Vibrational spectra of double rare earth alkaline metal metaphosphates

    International Nuclear Information System (INIS)

    Madij, V.A.; Krasilov, Yu.I.; Kizel', V.A.; Denisov, Yu.V.; Chudinova, N.N.; Vinogradova, N.V.

    1978-01-01

    Joint analysis of the Raman and infrared absorption spectra, as well as X-ray structural data for binary metaphosphates, suggest a cyclic structure of the anion in RbEu(PO 3 ) 4 and a chain structure of the anions in HEu(PO 3 ) 4 and LiEu(PO 3 ) 4 . Spectroscopic criteria are proposed for distinguishing between cyclic and chain structures in binary metaphosphates of rare earth elements and alkali metals

  9. High-resolution spectroscopy in superfluid helium droplets. Investigation of vibrational fine structures in electronic spectra of phthalocyanine and porphyrin derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Riechers, Ricarda Eva Friederike Elisabeth

    2011-03-22

    Since a considerably large variety of substituted compounds is commercially available and the electronic excitation spectra fit well into the spectral range covered by the continuous wave dye laser used for this study several porphyrin and phthalocyanine derivatives substituted with different types and numbers of alkyl and aryl groups were chosen as molecular probes. Recording fluorescence excitation and dispersed emission spectra revealed exclusively sharp transitions for all species. A change of the molecule's electrostatic moments, primarily and most effectively, a change of the molecular dipole moment regarding both magnitude and orientation, was identified as the main contribution for line broadening effects. Apart from the sharp lines presented in their fluorescence excitation spectra, the phthalocyanine derivatives investigated for this study, namely chloro-aluminium-phthalocyanine (AlClPc) and tetra-tertbutyl-phthalocyanine (TTBPc), exhibited more than one emission spectrum.

  10. High-resolution spectroscopy in superfluid helium droplets. Investigation of vibrational fine structures in electronic spectra of phthalocyanine and porphyrin derivatives

    International Nuclear Information System (INIS)

    Riechers, Ricarda Eva Friederike Elisabeth

    2011-01-01

    Since a considerably large variety of substituted compounds is commercially available and the electronic excitation spectra fit well into the spectral range covered by the continuous wave dye laser used for this study several porphyrin and phthalocyanine derivatives substituted with different types and numbers of alkyl and aryl groups were chosen as molecular probes. Recording fluorescence excitation and dispersed emission spectra revealed exclusively sharp transitions for all species. A change of the molecule's electrostatic moments, primarily and most effectively, a change of the molecular dipole moment regarding both magnitude and orientation, was identified as the main contribution for line broadening effects. Apart from the sharp lines presented in their fluorescence excitation spectra, the phthalocyanine derivatives investigated for this study, namely chloro-aluminium-phthalocyanine (AlClPc) and tetra-tertbutyl-phthalocyanine (TTBPc), exhibited more than one emission spectrum.

  11. Vibrational spectra, powder X-ray diffractions and physical properties of cyanide complexes with 1-ethylimidazole

    Science.gov (United States)

    Kürkçüoğlu, Güneş Süheyla; Kiraz, Fulya Çetinkaya; Sayın, Elvan

    2015-10-01

    The heteronuclear tetracyanonickelate(II) complexes of the type [M(etim)Ni(CN)4]n (hereafter, abbreviated as M-Ni-etim, M = Mn(II), Fe(II) or Co(II); etim = 1-ethylimidazole, C5H8N2) were prepared in powder form and characterized by FT-IR and Raman spectroscopy, powder X-ray diffraction (PXRD), thermal (TG; DTG and DTA), and elemental analysis techniques. The structures of these complexes were elucidated using vibrational spectra and powder X-ray diffraction patterns with the peak assignment to provide a better understanding of the structures. It is shown that the spectra are consistent with a proposed crystal structure for these compounds derived from powder X-ray diffraction measurements. Vibrational spectra of the complexes were presented and discussed with respect to the internal modes of both the etim and the cyanide ligands. The C, H and N analyses were carried out for all the complexes. Thermal behaviors of these complexes were followed using TG, DTG and DTA curves in the temperature range 30-700 °C in the static air atmosphere. The FT-IR, Raman spectra, thermal and powder X-ray analyses revealed no significant differences between the single crystal and powder forms. Additionally, electrical and magnetic properties of the complexes were investigated. The FT-IR and Raman spectroscopy, PXRD, thermal and elemental analyses results propose that these complexes are similar in structure to the Hofmann-type complexes.

  12. The structure of BPS spectra

    Science.gov (United States)

    Longhi, Pietro

    In this thesis we develop and apply novel techniques for analyzing BPS spectra of supersymmetric quantum field theories of class S. By a combination of wall-crossing, spectral networks and quiver methods we explore the BPS spectra of higher rank four-dimensional N = 2 super Yang-Mills, uncovering surprising new phenomena. Focusing on the SU(3) case, we prove the existence of wild BPS spectra in field theory, featuring BPS states of higher spin whose degeneracies grow exponentially with the energy. The occurrence of wild BPS states is surprising because it appears to be in tension with physical expectations on the behavior of the entropy as a function of the energy scale. The solution to this puzzle comes from realizing that the size of wild BPS states grows rapidly with their mass, and carefully analyzing the volume-dependence of the entropy of BPS states. We also find some interesting structures underlying wild BPS spectra, such as a Regge-like relation between the maximal spin of a BPS multiplet and the square of its mass, and the existence of a universal asymptotic distribution of spin-j irreps within a multiplet of given charge. We also extend the spectral networks construction by introducing a refinement in the topological classification of 2d-4d BPS states, and identifying their spin with a topological invariant known as the "writhe of soliton paths". A careful analysis of the 2d-4d wall-crossing behavior of this refined data reveals that it is described by motivic Kontsevich-Soibelman transformations, controlled by the Protected Spin Character, a protected deformation of the BPS index encoding the spin of BPS states. Our construction opens the way for the systematic study of refined BPS spectra in class S theories. We apply it to several examples, including ones featuring wild BPS spectra, where we find an interesting relation between spectral networks and certain functional equations. For class S theories of A 1 type, we derive an alternative technique for

  13. Vibrational and electronic spectra of 2-nitrobenzanthrone: An experimental and computational study

    Science.gov (United States)

    Onchoke, Kefa K.; Chaudhry, Saad N.; Ojeda, Jorge J.

    2016-01-01

    The environmental pollutant 2-nitrobenzanthrone (2-NBA) poses human health hazards, and is formed by atmospheric reactions of NOX gases with atmospheric particulates. Though its mutagenic effects have been studied in biological systems, its comprehensive spectroscopic experimental data are scarce. Thus, vibrational and optical spectroscopic analysis (UV-Vis, and fluorescence) of 2-NBA was studied using both experimental and density functional theory employing B3LYP method with 6-311 + G(d,p) basis set. The scaled theoretical vibrational frequencies show good agreement to experiment to within 5 cm- 1 and NBA, respectively. On the basis of normal coordinate analysis complete assignments of harmonic experimental infrared and Raman bands are made. The influence of the nitro group substitution upon the benzanthrone structure and symmetric CH vibrations, and electronic spectra is noted. This study is useful for the development of spectroscopy-mutagenicity relationships in nitrated polycyclic aromatic hydrocarbons.

  14. Crystal field influence on vibration spectra: anhydrous uranyl chloride and dihydroxodiuranyl chloride tetrahydrate

    International Nuclear Information System (INIS)

    Perrin, Andre; Caillet, Paul

    1976-01-01

    Vibrational spectra of anhydrous uranyl chloride UO 2 Cl 2 and so called basic uranyl chloride: dihydroxodiuranyl chloride tetrahydrate /UO 2 (OH) 2 UO 2 /Cl 2 (H 2 O) 4 are reported. Factor group method analysis leads for the first time to complete and comprehensive interpretation of their spectra. Two extreme examples of crystal field influence on vibrational spectra are pointed out: for UO 2 Cl 2 , one is unable to explain spectra without taking into account all the elements of primitive crystalline cell, whilst for dihydroxodiuranyl dichloride tetrahydrate the crystal packing has very little effect on vibrational spectra [fr

  15. Molecular structure, vibrational spectra, MEP, HOMO-LUMO and NBO analysis of Hf(SeO3)(SeO4)(H2O)4

    Science.gov (United States)

    Yankova, Rumyana; Genieva, Svetlana; Halachev, Nenko; Dimitrova, Ginka

    2016-02-01

    Hf(SeO3)(SeO4)(H2O)4 was obtained with the hydrothermal synthesis. The geometry optimization of this molecule was done by Density Functional Theory (DFT/B3LYP) method with 6-31G(d) basis set and LANL2DZ for Hf. The experimental infrared spectrum was compared with calculated and complete vibrational assignment was provided. The bond orders and the electronic properties of the molecule were calculated. The natural bond orbital analysis (NBO) was performed in order to study the intramolecular bonding interactions among bonds and delocalization of unpaired electrons. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap were presented. The electrostatic potential was calculated in order to investigate the reaction properties of the molecule. The thermodynamic properties of the studied compound at different temperatures were calculated.

  16. Effect of deuteration on the vibrational spectra of organic molecules

    International Nuclear Information System (INIS)

    Billes, Ferenc; Endredi, Henrietta; Varady, Balazs

    2001-01-01

    The stable isotope substitution of organic compounds deforms their vibrational spectra. The modifications of the spectra appear as band shifts and changes in intensities and shapes of the bands. The magnitude of the effect depends on the ratio of the masses of the new and old isotopes and on the atom active position. According to these mentioned reasons large effects can be observed only if hydrogen atoms are substituted. With the effect of the substitution we dealt already in a former lecture. In this lecture we concentrate on the effect of the change of hydrogen to deuterium. We investigate the changes both experimentally and theoretically. There are two possibilities: - the hydrogen atom is in an active position, its interaction with the environment is strong, either it can dissociate or move on the skeleton of the molecule (tautomerism, resonance) and it can build hydrogen bond, (e.g. it is connected to nitrogen and oxygen atoms); - the hydrogen atom is in an indifferent position in the molecule, its interaction with the environment is weak (e.g. it joins carbon atom). When building the hydrogen bond besides the hydrogen donors also acceptors exist, namely, oxygen and nitrogen atoms having non-bonded electron pairs. When comparing the experimental and theoretical (calculated) effects of this type of isotope changes one must take into account that the calculations refer to the isolated molecule while the experimental spectra characterize the compound. The hydrogen bond is a very strong intermolecular interaction and produces tremendous changes in the infrared spectrum of the molecule in comparison to the imagined theoretical spectrum of the molecule. Some bands disappear, appear, or shift and deform drastically. The H/D change diminishes these effects. Of course, these changes entail the shift of several bands. The Raman spectrum is less sensitive to the large dipole moment changes therefore the deuteration effect is there less dramatic. Deuteration of hydrogen

  17. PGOPHER: A program for simulating rotational, vibrational and electronic spectra

    Science.gov (United States)

    Western, Colin M.

    2017-01-01

    The PGOPHER program is a general purpose program for simulating and fitting molecular spectra, particularly the rotational structure. The current version can handle linear molecules, symmetric tops and asymmetric tops and many possible transitions, both allowed and forbidden, including multiphoton and Raman spectra in addition to the common electric dipole absorptions. Many different interactions can be included in the calculation, including those arising from electron and nuclear spin, and external electric and magnetic fields. Multiple states and interactions between them can also be accounted for, limited only by available memory. Fitting of experimental data can be to line positions (in many common formats), intensities or band contours and the parameters determined can be level populations as well as rotational constants. PGOPHER is provided with a powerful and flexible graphical user interface to simplify many of the tasks required in simulating, understanding and fitting molecular spectra, including Fortrat diagrams and energy level plots in addition to overlaying experimental and simulated spectra. The program is open source, and can be compiled with open source tools. This paper provides a formal description of the operation of version 9.1.

  18. Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations.

    Science.gov (United States)

    Karthikeyan, S; Singh, Jiten N; Park, Mina; Kumar, Rajesh; Kim, Kwang S

    2008-06-28

    Important structural isomers of NH(4) (+)(H(2)O)(n=4,6) have been studied by using density functional theory, Moller-Plesset second order perturbation theory, and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. The zero-point energy (ZPE) correction to the complete basis set limit of the CCSD(T) binding energies and free energies is necessary to identify the low energy structures for NH(4) (+)(H(2)O)(n=4,6) because otherwise wrong structures could be assigned for the most probable structures. For NH(4) (+)(H(2)O)(6), the cage-type structure, which is more stable than the previously reported open structure before the ZPE correction, turns out to be less stable after the ZPE correction. In first principles Car-Parrinello molecular dynamics simulations around 100 K, the combined power spectrum of three lowest energy isomers of NH(4) (+)(H(2)O)(4) and two lowest energy isomers of NH(4) (+)(H(2)O)(6) explains each experimental IR spectrum.

  19. Tautomerism of 4-hydrazinoquinazolines: vibrational spectra and computational study

    Directory of Open Access Journals (Sweden)

    Tetiana Yu. Sergeieva

    2014-03-01

    Full Text Available The tautomerism of 4-hydrazinoquinazoline and its derivatives was investigated. Geometry and thermodynamic parameters were computed theoretically using Gaussian 03 software. All calculations were performed at the MP2 level of theory using the standard 6-31G(d basis. Energetics and relative stabilities of tautomers were compared and analyzed in a gas phase. The effect of solvents (1,4-dioxane, acetic acid, ethanol and water on the tautomeric equlibria was evaluated using PCM. It was determined that solvents induced slight changes in the relative stability. In all cases 4-hydrazinoquinazoline exists predominantly as the amino form. The variation of dipole moments was studied. The anharmonic vibrational wavenumbers for unsubstituted 4-hydrazinoquinazoline were calculated at MP2/6-31G(d level and compared with experimental data. The modes of IR spectra were assigned. The calculated herein wavenumbers and intensities of amino form are in good agreement with those observed experimentally.      

  20. Vibrational spectra of charge transfer complexes of lead phthalocyanine

    International Nuclear Information System (INIS)

    Oza, A.T.; Patel, S.G.; Patel, R.G.; Prajapati, S.M.; Vaidya, Rajiv

    2005-01-01

    Infrared spectra of six charge transfer complexes of lead phthalocyanine (PbPc), namely, PbPc-I 2 , PbPc-TCNQ, PbPc-DDQ, PbPc-chloranil, PbPc-TCNE and PbPc-TNF, where TCNQ=7,7,8,8-tetracyano-1,4-quinodimethane, DDQ=2,3-dichloro-5,6-dicyano-p-benzoquinone, TCNE=tetracyano-p-ethylene and TNF=2,4,5,7-tetranitro-9-fluorenone have been studied in the range of 400-4000 cm -1 . The analysis of featureless absorption is carried out for studying transition across the Peierls gap of 0.225 eV. The electronic absorption envelopes at 1500, 1100 and 3400 cm -1 are found to have Gaussian shapes and not the degenerate oscillators, as found in purely organic conductors. There is a pairing of two electrons on phthalocyanine ligand as required in Little's model, and consequently, the electronic absorption envelope is a doublet. Electronic absorption envelope is a doublet showing two peaks at 1500 and 1100 cm -1 , indicating a two-electron problem in PbPc. Metal-ligand vibrations between 400 and 700 cm -1 lead to indirect transition between the valence and conduction bands and phonon-mediated coupling between metal chains and the side chains

  1. Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid

    Science.gov (United States)

    Alver, Özgur; Kaya, Mehmet Fatih

    2014-11-01

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

  2. DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol

    Science.gov (United States)

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

    2014-12-01

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

  3. Adaptive techniques for diagnostics of vibrating structures

    International Nuclear Information System (INIS)

    Skormin, V.A.; Sankar, S.

    1983-01-01

    An adaptive diagnostic procedure for vibrating structures based on correspondence between current estimates of stiffness matrix and structure status is proposed. Procedure employs adaptive mathematical description of the vibrating structure in frequency domain, statistical techniques for detection and location of changes of structure properties, 'recognition' and prediction of defects. (orig.)

  4. Two-phonon absorption spectra and lattice vibration anisotropy in HfS2

    International Nuclear Information System (INIS)

    Riede, V.; Neumann, H.; Sobotta, H.

    1983-01-01

    The infrared absorption spectra for E-vector perpendicular to c-vector in the two-phonon combination mode range is measured and analysed in order to get additional information about the A/sub 2u/ mode frequencies in HfS 2 . The lattice vibrational properties have been analysed in terms of the polarizable ion model. This model accounts for the long-range Coulomb terms of the charge and the static dipole induced by the structural anisotropy at each anion site

  5. Vibration and Fluorescence Spectra of Porphyrin- CoredBis(methylol-propionic Acid Dendrimers

    Directory of Open Access Journals (Sweden)

    Boris Minaev

    2009-03-01

    Full Text Available Bis-MPA dendron-coated free-base tetraphenylporphyrin and zinc-tetraphenyl-porphyrin (TPPH2 and TPPZn were studied in comparison with simple porphyrins (H2P, ZnP by theoretical simulation of their infrared, Raman and electronic absorption spectra, as well as fluorescense emission. Infrared and fluorescence spectra of the dendrimers were measured and interpreted along with time-resolved measurements of the fluorescence. The 0-1 emission band of the dendron substituted TPPZn was found to experience a "heavy substitution"-effect. The 0-1 vibronic emission signal is associated with a longer decay time (approx. 7 - 8 ns than the 0-0 emission (approx. 1 - 1.5 ns. The former contributed with more relative emission yield for larger dendron substituents, in agreement with the appearance of steady-state emission spectra showing increased contribution from the 0-1 vibronic fluorescence band at 650 nm. No such substitution effect was observed in the electronic or vibrational spectra of the substituted free-base variant, TPPH2. Vibration spectra of the parent porphyrins (H2P, ZnP, TPPH2 and TPPZn were calculated by density functional theory (DFT using the B3LYP/6-31G** approximation and a detailed analysis of the most active vibration modes was made based on both literature and our own experimental data. Based on the results of theoretical calculations the wide vibronic bands in the visible region were assigned. The vibronic structure also gave a qualitative interpretation of bands in the electronic absorption spectra as well as in fluorescence emission depending on the size of dendrimer substitution. From the results of time-dependent DFT calculations it is suggested that the TPPZn-cored dendrimers indicate strong vibronic interaction and increased Jahn-Teller distortion of the prophyrin core for larger dendrimer generations. Specifically, this leads to the entirely different behaviour of the emission spectra upon substitution of the TPPH2 and TPPZn

  6. Vibrational spectra and crystal lattice dynamics of hexahydrates of zinc potassium and ammonium sulfates

    Science.gov (United States)

    Barashkov, M. V.; Komyak, A. I.; Shashkov, S. N.

    2000-03-01

    The IR spectra and polarized Raman spectra of crystals of hexahydrates of zinc potassium and ammonium sulfates have been obtained experimentally at 93 K and at room temperature. The frequencies and modes of normal vibrations of the octahedral complex [Zn(H2O)6]2+ have been calculated. The assignment of the observed lines of the internal and external vibrations of the crystal cell has been made by calculations and by factor-group analysis.

  7. Vibrational spectra and normal co-ordinate analysis of 2-aminopyridine and 2-amino picoline.

    Science.gov (United States)

    Jose, Sujin P; Mohan, S

    2006-05-01

    The Fourier transform infrared (FT-IR) and Raman (FT-R) spectra of 2-aminopyridine and 2-amino picoline were recorded and the observed frequencies were assigned to various modes of vibration in terms of fundamentals by assuming Cs point group symmetry. A normal co-ordinate analysis was also carried out for the proper assignment of the vibrational frequencies using simple valence force field. A complete vibrational analysis is presented here for the molecules and the results are briefly discussed.

  8. Effect of detector size and position on measured vibration spectra of strings and rods

    International Nuclear Information System (INIS)

    Lipcsei, S.; Kiss, S.; Por, G.

    1993-04-01

    Weight functions of string and rod vibrations are described by standing and travelling wave models. The effects of detector size and position on the measured vibration spectra was investigated, and the main characteristics of the transfer function were calculated by a simple standing wave model. The theoretical results were compared with data from laboratory rod vibration experiments, and with pressure fluctuation spectra obtained at the Paks Nuclear Power Plant. In addition, some fundamental physical consequences can be made using the theory of superposition of travelling waves and their reflection on clamped rod ends. (R.P.) 5 refs.; 10 figs

  9. Experimental and theoretical investigation of vibrational spectra of coordination polymers based on TCE-TTF.

    Science.gov (United States)

    Olejniczak, Iwona; Lapiński, Andrzej; Swietlik, Roman; Olivier, Jean; Golhen, Stéphane; Ouahab, Lahcène

    2011-08-01

    The room-temperature infrared and Raman spectra of a series of four isostructural polymeric salts of 2,3,6,7-tetrakis(2-cyanoethylthio)-tetrathiafulvalene (TCE-TTF) with paramagnetic (Co(II), Mn(II)) and diamagnetic (Zn(II), Cd(II)) ions, together with BF(4)(-) or ClO(4)(-) anions are reported. Infrared and Raman-active modes are identified and assigned based on theoretical calculations for neutral and ionized TCE-TTF using density functional theory (DFT) methods. It is confirmed that the TCE-TTF molecules in all the materials investigated are fully ionized and interact in the crystal structure through cyanoethylthio groups. The vibrational modes related to the C=C stretching vibrations of TCE-TTF are analyzed assuming the occurrence of electron-molecular vibration coupling (EMV). The presence of the antisymmetric C=C dimeric mode provides evidence that charge transfer takes place between TCE-TTF molecules belonging to neighboring polymeric networks. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF

    Directory of Open Access Journals (Sweden)

    Fatih UCUN

    2009-02-01

    Full Text Available Abstract: The molecular structure, vibrational frequencies and the corresponding assignments of N-aminophthalimide (NAPH in the ground state have been calculated using the Hartree-Fock (HF and density functional methods (B3LYP with 6-31G (d, p basis set. The calculations were utilized in the CS symmetry of NAPH. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that B3LYP is superior to the scaled HF method. Theoretical infrared intensities and Raman activities were also reported. Key words: N-aminophthalimide; vibrations; IR spectra; Raman spectra; HF; DFT N-AMİNOFİTALOMİD'İN MOLEKÜLER YAPISI VE TİTREŞİM FREKANSLARI Özet: Temel haldeki N-aminofitalamidin (NAPH moleküler yapısı, titreşim frekansları ve uygun mod tanımlamaları, 6-31 G (d, p temel setli Hartree-Fock (HF ve yoğunluk fonksiyonu metodları (B3LYP kullanılarak hesaplandı. Hesaplamalar, NAPH'ın CS simetrisine uyarlandı. Elde edilen titreşim frekansları ve optimize geometrik parametreleri (bağ uzunlukları ve bağ açıları, deneysel değerlerle iyi bir uyum içinde olduğu görüldü. Deneysel ve teorik sonuçların karşılaştırılması, B3LYP'nin HF metodundan daha üstün olduğunu gösterdi. Ayrıca teorik infrared şiddetleri ve Raman aktiviteleri verildi. Anahtar Kelimeler: N-aminofitalamidin; titreşimler; IR spektrumu; Raman Spektrumu; HF; DFT

  11. Vibrational spectra of monouranates and uranium hydroxides as reaction products of alkali with uranyl nitrate

    International Nuclear Information System (INIS)

    Komyak, A.I.; Umrejko, D.S.; Posledovich, M.R.

    2013-01-01

    Vibrational (IR absorption and Raman scattering) spectra for the reaction products of uranyl nitrate hexahydrate with NaOH and KOH have been studied. As a result of exchange reactions, the uranyl-ion coordinated nitrate groups are completely replaced by hydroxyl ions and various uranium and uranyl oxides or hydrates are formed. An analysis of the vibrations has been performed in terms of the frequencies of a free or coordinated nitrate group; comparison with the vibrations of the well-known uranium oxides and of the uranyl group UO 2 2+ has been carried out. Vibrational spectra of a free nitrate group are characterized by four vibrational frequencies 1050, 724, 850, and 1380 cm -1 , among which the frequencies at 724 and 1380 cm -1 are doubly degenerate and attributed to E’ symmetry of the point group D 3h . When this group is uranium coordinated, its symmetry level is lowered to C 2v , all vibrations of this group being active both in Raman and IR spectra. The doubly degenerate vibrations are exhibited as two bands and a frequency of the out-of-plane vibration is lowered to 815 cm -1 . (authors)

  12. Vibrational spectra of crystalline formic and acetic acid isotopologues by inelastic neutron scattering and numerical simulations

    International Nuclear Information System (INIS)

    Johnson, M.R.; Trommsdorff, H.P.

    2009-01-01

    Vibrational spectra of crystalline powder of four isotopologues of formic acid (HCOOH, HCOOD, DCOOH, DCOOD) and of acetic acid (CH 3 COOH, CH 3 COOD, CD 3 COOH, CD 3 COOD) were recorded at 20 K by inelastic neutron scattering. These spectra are compared with computed spectra based on harmonic force fields derived from periodic density functional theory (DFT) calculations. The assignment of all internal vibrations is obvious from the spectral changes under isotopic substitution. Discrepancies between calculation and experiment expose the over evaluation of the strength of the hydrogen bond by these standard DFT calculations

  13. Assessment of electron propagator methods for the simulation of vibrationally-resolved valence and core photoionization spectra

    Science.gov (United States)

    Baiardi, A.; Paoloni, L.; Barone, V.; Zakrzewski, V.G.; Ortiz, J.V.

    2017-01-01

    The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Due to the recent improvement of experimental techniques, the resolution of experimental spectra is rapidly increasing, and the inclusion of vibrational effects is usually mandatory to obtain a reliable reproduction of the spectra. With the aim of defining a robust computational protocol, a general time-independent formulation to compute different kinds of vibrationally-resolved electronic spectra has been generalized to support also photoelectron spectroscopy. The electronic structure data underlying the simulation are computed using different electron propagator approaches. In addition to the more standard approaches, a new and robust implementation of the second-order self-energy approximation of the electron propagator based on a transition operator reference (TOEP2) is presented. To validate our implementation, a series of molecules has been used as test cases. The result of the simulations shows that, for ultraviolet photoionization spectra, the more accurate non-diagonal approaches are needed to obtain a reliable reproduction of vertical ionization energies, but diagonal approaches are sufficient for energy gradients and pole strengths. For X-ray photoelectron spectroscopy, the TOEP2 approach, besides being more efficient, is also the most accurate in the reproduction of both vertical ionization energies and vibrationally-resolved bandshapes. PMID:28521087

  14. Structure of high-resolution NMR spectra

    CERN Document Server

    Corio, PL

    2012-01-01

    Structure of High-Resolution NMR Spectra provides the principles, theories, and mathematical and physical concepts of high-resolution nuclear magnetic resonance spectra.The book presents the elementary theory of magnetic resonance; the quantum mechanical theory of angular momentum; the general theory of steady state spectra; and multiple quantum transitions, double resonance and spin echo experiments.Physicists, chemists, and researchers will find the book a valuable reference text.

  15. Vibrational investigation on FT-IR and FT-Raman spectra, IR intensity, Raman activity, peak resemblance, ideal estimation, standard deviation of computed frequencies analyses and electronic structure on 3-methyl-1,2-butadiene using HF and DFT (LSDA/B3LYP/B3PW91) calculations.

    Science.gov (United States)

    Ramalingam, S; Jayaprakash, A; Mohan, S; Karabacak, M

    2011-11-01

    FT-IR and FT-Raman (4000-100 cm(-1)) spectral measurements of 3-methyl-1,2-butadiene (3M12B) have been attempted in the present work. Ab-initio HF and DFT (LSDA/B3LYP/B3PW91) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. Complete vibrational assignments on the observed spectra are made with vibrational frequencies obtained by HF and DFT (LSDA/B3LYP/B3PW91) at 6-31G(d,p) and 6-311G(d,p) basis sets. The results of the calculations have been used to simulate IR and Raman spectra for the molecule that showed good agreement with the observed spectra. The potential energy distribution (PED) corresponding to each of the observed frequencies are calculated which confirms the reliability and precision of the assignment and analysis of the vibrational fundamentals modes. The oscillation of vibrational frequencies of butadiene due to the couple of methyl group is also discussed. A study on the electronic properties such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties of the title compound at different temperatures reveal the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H). Crown Copyright © 2011. Published by Elsevier B.V. All rights reserved.

  16. A new scaling algorithm for predicting vibrational spectra of ...

    Indian Academy of Sciences (India)

    Administrator

    RMS error 5 cm. –1. 4. Glycine molecule. Glycine exists as a neutral molecule in the gas phase. The vibrational spectrum of glycine in the gas phase has been studied recently by theory and experiment. 12. To check the methodology we tried. MP2/6-311++G** calculations on the most stable conformation of glycine. All the ...

  17. Active and passive vibration control of structures

    CERN Document Server

    Spelsberg-Korspeter, Gottfried

    2014-01-01

    Active and Passive Vibration Control of Structures form an issue of very actual interest in many different fields of engineering, for example in the automotive and aerospace industry, in precision engineering (e.g. in large telescopes), and also in civil engineering. The papers in this volume bring together engineers of different background, and it fill gaps between structural mechanics, vibrations and modern control theory.  Also links between the different applications in structural control are shown.

  18. RESEARCH OF BRIDGE STRUCTURE VIBRATION CHARACTERISTICS

    Directory of Open Access Journals (Sweden)

    V.P. Babak

    2005-02-01

    Full Text Available  Bridge structure test results with using different types of dynamic force have been considered. It has been shown, that the developed technique of registering and processing vibration signals allows obtaining thin spectrum structure. The analysis of its change that is defined by the type of structure loading applied has been carried out. Key parameters of the vibration signals registered have been defined.

  19. Molecular structure and vibrational spectroscopy of isoproturon

    Science.gov (United States)

    Vrielynck, L.; Dupuy, N.; Kister, J.; Nowogrocki, G.

    2006-05-01

    The crystal structure of isoproturon [ N-(4-isopropylphenyl)- N', N'-dimethylurea] has been determined: the compound crystallizes in the space group Pbca with unit cell parameters a=10.186(2) Å, b=11.030(2) Å, c=20.981(4) Å. The structure was solved and refined down to R1=0.0508 and ωR2=0.12470 for 3056 reflections. The crystalline molecular network of this pesticide is stabilized, as for many molecules of the same family, by π-π interactions but especially by a medium-strong N-H⋯C dbnd6 O intermolecular hydrogen bond (2.14 Å). The X-ray parameters were then compared with the results of DFT quantum chemical calculation computed with the GAUSSIAN 94 package. A tentative assignment of the ATR-FT-IR and Raman spectra was proposed supported by vibrational mode calculation and spectroscopic data on benzenic and urea derivatives available in the literature. The presence of a tight band around 3300 cm -1, which can be assigned to the NH bond stretching mode as well as the low frequency position of the amide I band at 1640 cm -1, sensitive to solvent polarity, confirms the existence of a quite strong intermolecular hydrogen bond between neighboring molecules in the crystal of isoproturon.

  20. Molecular vibration-rotation spectra starting from the Fues potential

    International Nuclear Information System (INIS)

    Ley Koo, E.

    1976-01-01

    The solution of Schroedinger's equation for the Fues potential is analyzed and compared with the corresponding problems for the Coulomb, harmonic oscillator and molecular potentials. These comparisons allow us to emphasize certain pedagogical, conceptual and computational advantages of the Fues potential which make it a favorable alternative as the starting point in the analysis of molecular vibration-rotation and in the determination of potential energy curves. (author)

  1. Crystal structure, vibrational spectra, optical and DFT studies of bis (3-azaniumylpropyl) azanium pentachloroantimonate (III) chloride monohydrate (C6H20N3)SbCl5·Cl·H2O

    Science.gov (United States)

    Ahmed, Houssem Eddine; Kamoun, Slaheddine

    2017-09-01

    The crystal structure of (C6H20N3)SbCl5·Cl·H2O is built up of [NH3(CH2)3NH2(CH2)3NH3]3 + cations, [SbCl5]2 - anions, free Cl- anions and neutral water molecules connected together by Nsbnd H ⋯ Cl, Nsbnd H ⋯ O and Osbnd H ⋯ Cl hydrogen bonds. The optical band gap determined by diffuse reflection spectroscopy (DRS) is 3.78 eV for a direct allowed transition. Optimized molecular geometry, atomic Mulliken charges, harmonic vibrational frequencies, HOMO-LUMO and related molecular properties of the (C6H20N3)SbCl5·Cl·H2O compound were calculated by Density functional theory (DFT) using B3LYP method with GenECP sets. The calculated structural parameters (bond lengths and angles) are in good agreement with the experimental XRD data. The vibrational unscaled wavenumbers were calculated and scaled by a proper scaling factor of 0.984. Acceptable consistency was observed between calculated and experimental results. The assignments of wavenumbers were made on the basis of potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The HOMO-LUMO study was extended to calculate various molecular parameters like ionization potential, electron affinity, global hardness, electro-chemical potential, electronegativity and global electrophilicity of the given molecule.

  2. Collective vibrational spectra of α- and γ-glycine studied by terahertz and Raman spectroscopy

    International Nuclear Information System (INIS)

    Shi Yulei; Wang Li

    2005-01-01

    Terahertz time-domain spectroscopy is used to investigate the absorption and dispersion of polycrystalline α- and γ-glycine in the spectral region 0.5-3.0 THz. The spectra exhibit distinct features in these two crystalline phases. The observed far-infrared responses are attributed to intermolecular vibrational modes mediated by hydrogen bonds. We also measure the Raman spectra of the polycrystalline and dissolved glycine in the frequency range 28-3900 cm -1 . The results show that all the vibrational modes below 200 cm -1 are nonlocalized but are of a collective (phonon-like) nature. Furthermore, the temperature dependence of the Raman spectra of α-glycine agrees with the anharmonicity mechanism of the vibrational potentials

  3. XRD, vibrational spectra and quantum chemical studies of an anticancer drug: 6-Mercaptopurine.

    Science.gov (United States)

    Kumar, S Suresh; Athimoolam, S; Sridhar, B

    2015-07-05

    The single crystal of the hydrated anticancer drug, 6-Mercaptopurine (6-MP), has been grown by slow evaporation technique under room temperature. The structure was determined by single crystal X-ray diffraction. The vibrational spectral analysis was carried out using Laser Raman and FT-IR spectroscopy in the range of 3300-100 and 4000-400 cm(-1). The single crystal X-ray studies shows that the crystal packing is dominated by N-H⋯O and O-H⋯N classical hydrogen bonds leading to a hydrogen bonded ensemble. This classical hydrogen bonds were further connected through O-H⋯S hydrogen bond to form two primary ring R4(4)(16) and R4(4)(12) motifs. These two primary ring motifs are interlinked with each other to build a ladder like structure. These ladders are connected through N-H⋯N hydrogen bond along c-axis of the unit cell through chain C(5) motifs. Further, the strength of the hydrogen bonds is studied through vibrational spectral measurements. The shifting of bands due to the intermolecular interactions was also analyzed in the solid crystalline state. Geometrical optimizations of the drug molecule were done by Density Functional Theory (DFT) using the B3LYP function and Hartree-Fock (HF) level with 6-311++G(d,p) basis set. The optimized molecular geometry and computed vibrational spectra are compared with experimental results which show significant agreement. The natural bond orbital (NBO) analysis was carried out to interpret hyperconjugative interaction and intramolecular charge transfer (ICT). The chemical hardness, electro-negativity and chemical potential of the molecule are carried out by HOMO-LUMO plot. In which, the frontier orbitals has lower band gap value indicating the possible pharmaceutical activity of the molecule. Copyright © 2015 Elsevier B.V. All rights reserved.

  4. VIBRATIONAL SPECTRA OF t-BUTYL ALCOHOL, t-BUTYLAMINE ...

    African Journals Online (AJOL)

    a

    good stray light rejection. A Spectra-Physics ... the spectrometer. The vial was then spun to enhance the Raman signal and reduce the risk of .... *Abbreviations used: m, medium; s, strong; v, very; w, weak; sh, shoulder; -, not detected due to the ...

  5. Destructive vibration test of a concrete structure

    International Nuclear Information System (INIS)

    Chen, C.K.; Czarnecki, R.M.; Scholl, R.E.

    1977-01-01

    Two identical full-scale 4-story reinforced concrete structures were built in 1965-1966 at the Nevada Test Site to investigate their dynamic response behavior to underground nuclear explosions. For eight years following their construction, the structures were the subject of a continuing program of vibration testing, and substantial data has been collected on the elastic response of these structures. In 1974 it was decided to conduct a high-amplitude vibration test that would cause the south structure (free of partitions) to deform beyond its elastic limit and cause major structural damage. Results of the 1974 testing program are summarized

  6. Low-frequency vibrational spectra of crystals of tutton salts

    Science.gov (United States)

    Barashkov, M. V.; Zazhogin, A. A.; Komyak, A. I.; Shashkov, S. N.

    2000-07-01

    IR absorption spectra and polarized Raman spectra of crystals of Tutton salts K2M(SO4)26H2O and (NH4)2M(SO4)2·6H2O, where M=Co, Ni, Zn, have been obtained by experiment at 93 K and at room temperature. The frequencies and forms of normal modes of the [Zn(H2O)6]2+ octahedral complex have been calculated. The observed lines are assigned to the internal modes of the [M(H2O)6]2+ complex and external modes of the crystal lattice in accordance with the results of the calculations and factor-group analysis.

  7. The mechanical spectra of deposited materials by a composite reed vibration method

    International Nuclear Information System (INIS)

    Ying, X.N.; Zhang, L.; Yuan, Y.H.

    2010-01-01

    Recently a composite reed vibration method has been designed to measure the mechanical spectra (complex Young's modulus) of materials from liquid to solid state. The mechanical spectra of materials can be obtained from a composite system consisting of a substrate reed and of materials deposited on it. In this report, two sets of formulas to calculate the mechanical spectra of deposited materials are further analyzed. The proof is given for the previous named 'approximate formulas' (labeled as Formula II). Then the composite reed vibration method can be safely used as an extension of the mechanical spectrum method of the thin solid film. At the same time, some comments are made on previous analytical formulas (labeled as Formula I). At last, more experiments with a small amount of deposited materials are performed. It is found that smaller quantity is more favorable to achieve the intrinsic mechanical spectra of deposited materials.

  8. Electronic and vibrational circular dichroism spectra of (R)-(−)-apomorphine

    International Nuclear Information System (INIS)

    Abbate, Sergio; Longhi, Giovanna; Lebon, France; Tommasini, Matteo

    2012-01-01

    Highlights: ► ECD and VCD Spectra of (R)-(−)-apomorphine measured in various solvents. ► DFT calculations allow to study the protonation state and conformations. ► Contributions from catechol OH vibrations to the VCD spectra is studied. -- Abstract: Apomorphine is a chiral drug molecule; notwithstanding its extraordinary importance, little attention has been paid to the characterization of its chiroptical properties. Here we report on its electronic circular dichroism (ECD) spectra, recorded in methanol and water, and vibrational circular dichroism (VCD) in methanol and dimethyl sulfoxide (DMSO) solutions. Density functional theory (DFT) calculations have allowed us to interpret the spectra and to evaluate the role of possible conformations, charge-states and interactions with counter ions.

  9. Structural Design Optimization On Thermally Induced Vibration

    International Nuclear Information System (INIS)

    Gu, Yuanxian; Chen, Biaosong; Zhang, Hongwu; Zhao, Guozhong

    2002-01-01

    The numerical method of design optimization for structural thermally induced vibration is originally studied in this paper and implemented in application software JIFEX. The direct and adjoint methods of sensitivity analysis for thermal induced vibration coupled with both linear and nonlinear transient heat conduction is firstly proposed. Based on the finite element method, the structural linear dynamics is treated simultaneously with coupled linear and nonlinear transient heat structural linear dynamics is treated simultaneously with coupled linear and nonlinear transient heat conduction. In the thermal analysis model, the nonlinear heat conduction considered is result from the radiation and temperature-dependent materials. The sensitivity analysis of transient linear and nonlinear heat conduction is performed with the precise time integration method. And then, the sensitivity analysis of structural transient dynamics is performed by the Newmark method. Both the direct method and the adjoint method are employed to derive the sensitivity equations of thermal vibration, and there are two adjoint vectors of structure and heat conduction respectively. The coupling effect of heat conduction on thermal vibration in the sensitivity analysis is particularly investigated. With coupling sensitivity analysis, the optimization model is constructed and solved by the sequential linear programming or sequential quadratic programming algorithm. The methods proposed have been implemented in the application software JIFEX of structural design optimization, and numerical examples are given to illustrate the methods and usage of structural design optimization on thermally induced vibration

  10. Generate floor response spectra, Part 2: Response spectra for equipment-structure resonance

    International Nuclear Information System (INIS)

    Li, Bo; Jiang, Wei; Xie, Wei-Chau; Pandey, Mahesh D.

    2015-01-01

    Highlights: • The concept of tRS is proposed to deal with tuning of equipment and structures. • Established statistical approaches for estimating tRS corresponding to given GRS. • Derived a new modal combination rule from the theory of random vibration. • Developed efficient and accurate direct method for generating floor response spectra. - Abstract: When generating floor response spectra (FRS) using the direct spectra-to-spectra method developed in the companion paper, probability distribution of t-response spectrum (tRS), which deals with equipment-structure resonance or tuning, corresponding to a specified ground response spectrum (GRS) is required. In this paper, simulation results using a large number of horizontal and vertical ground motions are employed to establish statistical relationships between tRS and GRS. It is observed that the influence of site conditions on horizontal statistical relationships is negligible, whereas the effect of site conditions on vertical statistical relationships cannot be ignored. Considering the influence of site conditions, horizontal statistical relationship suitable for all site conditions and vertical statistical relationships suitable for hard sites and soft sites, respectively, are established. The horizontal and vertical statistical relationships are suitable to estimate tRS for design spectra in USNRC R.G. 1.60 and NUREG/CR-0098, Uniform Hazard Spectra (UHS) in Western North America (WNA), or any GRS falling inside the valid coverage of the statistical relationship. For UHS with significant high frequency spectral accelerations, such as UHS in Central and Eastern North America (CENA), an amplification ratio method is proposed to estimate tRS. Numerical examples demonstrate that the statistical relationships and the amplification ratio method are acceptable to estimate tRS for given GRS and to generate FRS using the direct method in different practical situations.

  11. Generate floor response spectra, Part 2: Response spectra for equipment-structure resonance

    Energy Technology Data Exchange (ETDEWEB)

    Li, Bo, E-mail: b68li@uwaterloo.ca; Jiang, Wei, E-mail: w46jiang@uwaterloo.ca; Xie, Wei-Chau, E-mail: xie@uwaterloo.ca; Pandey, Mahesh D., E-mail: mdpandey@uwaterloo.ca

    2015-11-15

    Highlights: • The concept of tRS is proposed to deal with tuning of equipment and structures. • Established statistical approaches for estimating tRS corresponding to given GRS. • Derived a new modal combination rule from the theory of random vibration. • Developed efficient and accurate direct method for generating floor response spectra. - Abstract: When generating floor response spectra (FRS) using the direct spectra-to-spectra method developed in the companion paper, probability distribution of t-response spectrum (tRS), which deals with equipment-structure resonance or tuning, corresponding to a specified ground response spectrum (GRS) is required. In this paper, simulation results using a large number of horizontal and vertical ground motions are employed to establish statistical relationships between tRS and GRS. It is observed that the influence of site conditions on horizontal statistical relationships is negligible, whereas the effect of site conditions on vertical statistical relationships cannot be ignored. Considering the influence of site conditions, horizontal statistical relationship suitable for all site conditions and vertical statistical relationships suitable for hard sites and soft sites, respectively, are established. The horizontal and vertical statistical relationships are suitable to estimate tRS for design spectra in USNRC R.G. 1.60 and NUREG/CR-0098, Uniform Hazard Spectra (UHS) in Western North America (WNA), or any GRS falling inside the valid coverage of the statistical relationship. For UHS with significant high frequency spectral accelerations, such as UHS in Central and Eastern North America (CENA), an amplification ratio method is proposed to estimate tRS. Numerical examples demonstrate that the statistical relationships and the amplification ratio method are acceptable to estimate tRS for given GRS and to generate FRS using the direct method in different practical situations.

  12. Vibrational spectra of N-butyryl-homoserine lactone

    DEFF Research Database (Denmark)

    Bak, J.

    A special class of organic compounds, N-acyl homoserine lactones (HSL), is synthesized in bacteria and takes part in the intercellular signaling designated quorum sensing. The outcome of the intercellular signaling is responsible for many of the interesting properties which characterize colony...... for a substantial part of morbidity and mortality in many medical specialties. Lactones are also interesting compounds from a spectroscopic point of view. The spectroscopic information about these compounds in the literature is very sparse. In this study we present the Mid-infrared spectra of homoserine lactones...

  13. Molecular Origin of the Vibrational Structure of Ice Ih.

    Science.gov (United States)

    Moberg, Daniel R; Straight, Shelby C; Knight, Christopher; Paesani, Francesco

    2017-06-15

    An unambiguous assignment of the vibrational spectra of ice I h remains a matter of debate. This study demonstrates that an accurate representation of many-body interactions between water molecules, combined with an explicit treatment of nuclear quantum effects through many-body molecular dynamics (MB-MD), leads to a unified interpretation of the vibrational spectra of ice I h in terms of the structure and dynamics of the underlying hydrogen-bond network. All features of the infrared and Raman spectra in the OH stretching region can be unambiguously assigned by taking into account both the symmetry and the delocalized nature of the lattice vibrations as well as the local electrostatic environment experienced by each water molecule within the crystal. The high level of agreement with experiment raises prospects for predictive MB-MD simulations that, complementing analogous measurements, will provide molecular-level insights into fundamental processes taking place in bulk ice and on ice surfaces under different thermodynamic conditions.

  14. Raman vibrational spectra of thymol blue dyed polyvinyl alcohol (PVA) film dosimeters

    International Nuclear Information System (INIS)

    Lepit, A.; Saion, E.B.; Susilawati; Doyan, A.; Wan Yusoff, W.M.D.

    2002-01-01

    Radiation-sensitive dyed polyvinyl alcohol (PVA) film indicators containing chloral hydrate and acid-sensitive thymol blue dye have been studied for routine food irradiation dosimeters. The free standing dyed film dosimeters of different chloral hydrate concentrations (0.1, 0.5, 1.0, 2.0 and 2.5 g) were irradiated with the absorbed dose ranges from 1 kGy to 12 kGy using gamma rays from Co-60 teletherapy. Upon exposure the dosimeters undergo chemical change and become more acidic, resulting in colour change from yellow to red at the critical doses depending on the chloral hydrate concentrations. The radiation-induced change in colour was analysed using UV-Vis spectrometer that the absorption spectra produced two maximal of the visible bands peaking at 445 nm for low doses and 554 nm for high doses. Spectra of inelastic Raman scattering photons corresponding to Raman shift frequency of unirradiated and irradiated films were measured using a dispersive Raman spectrometer. The spectral intensity of C=C, C-0 and S-H molecular vibration peaks for their respective Raman shifts were studied which provide the dose response to the change of dye molecular structure of the dosimeters. (Author)

  15. Vibrational spectra of the cyanodimethylmetal complexes of magnesium, aluminium, gallium, and indium

    International Nuclear Information System (INIS)

    Mueller, J.; Schmock, F.; Klopsch, A.; Dehnicke, K.

    1975-01-01

    Tetramethylammonium cyanide reacts with an ethereal solution of dimethylmagnesium to form [NMe 4 ] 4 [Me 2 MgCN] 4 , the complex anion of which is isoelectronic with the known tetrameric dimethylaluminium cyanide [Me 2 AlCN] 4 . The vibrational spectra are reported together with those of the corresponding gallium and indium compounds. (orig.) [de

  16. Diagnosis of faults in rolling element bearings by using directional spectra of vibration signals

    International Nuclear Information System (INIS)

    Park, Jong Po; Lee, Chong Won

    1999-01-01

    Backward and forward defect frequencies of rolling element bearing are experimentally investigated utilizing the two-sided directional spectra of the complex-valued vibration signals measured from the outer ring of defective bearings. The experimental results show that the directional zoom spectrum is superior to the conventional spectrum in identification of bearing defect frequencies, in particular the inner race defect frequencies

  17. Rotation-vibrational spectra of diatomic molecules and nuclei with Davidson interactions

    CERN Document Server

    Rowe, D J

    1998-01-01

    Complete rotation-vibrational spectra and electromagnetic transition rates are obtained for Hamiltonians of diatomic molecules and nuclei with Davidson interactions. Analytical results are derived by dynamical symmetry methods for diatomic molecules and a liquid-drop model of the nucleus. Numerical solutions are obtained for a many-particle nucleus with quadrupole Davidson interactions within the framework of the microscopic symplectic model. (author)

  18. Vibrational spectra study of fluorescent dendrimers built from the cyclotriphosphazene core with terminal dansyl and carbamate groups

    Science.gov (United States)

    Furer, V. L.; Vandyukova, I. I.; Vandyukov, A. E.; Fuchs, S.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

    2011-08-01

    The FTIR and FT Raman spectra of the "Janus"-type dendrimers, possessing five carbamate groups on one side and five fluorescent dansyl derivatives on the other side, with amide G1 and hydrazone G2 central linkages were studied. These surface-block dendrimers are obtained by the coupling of two different dendrons. The FTIR and FT-Raman spectra of the zero generation dendrons, built from the hexafunctional cyclotriphosphazene core, with five dansyl terminal groups and one carbamate G0 v and one oxybenzaldehyde function G0v have been recorded. The structural optimization and normal mode analysis were performed for dendron G0v on the basis of the density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. It was found that dendron molecule G0v has a concave lens structure with planar -O-C6H4-CHdbnd O fragments and slightly non-planar cyclotriphosphazene core. The experimental IR and Raman spectra of dendron G0v were interpreted by means of potential energy distributions. Relying on DFT calculations a complete vibrational assignment is proposed. The strong band 1597 cm -1 show marked changes of the optical density in dependence of substituents in the aromatic ring. The frequencies of ν(N-H) bands in the IR spectra reveal the presence of the different types of H-bonds in the dendrimers.

  19. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

    Science.gov (United States)

    2016-06-03

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited -State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited -State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited -state

  20. [Study on the vibrational spectra and XRD characters of Huanglong jade from Longling County, Yunnan Province].

    Science.gov (United States)

    Pei, Jing-cheng; Fan, Lu-wei; Xie, Hao

    2014-12-01

    Based on the conventional test methods, the infrared absorption spectrum, Raman spectrum and X-ray diffraction (XRD) were employed to study the characters of the vibration spectrum and mineral composition of Huanglong jade. The testing results show that Huanglong jade shows typical vibrational spectrum characteristics of quartziferous jade. The main infrared absorption bands at 1162, 1076, 800, 779, 691, 530 and 466 cm(-1) were induced by the asymmetric stretching vibration, symmetrical stretching vibration and bending vibration of Si-O-Si separately. Especially the absorption band near 800 cm(-1) is split, which indicates that Huanglong jade has good crystallinity. In Raman spectrum, the main strong vibration bands at 463 and 355 cm(-1) were attributed to bending vibration of Si-O-Si. XRD test confirmed that Quartz is main mineral composition of Huanglong jade and there is a small amount of hematite in red color samples which induced the red color of Huanglong jade. This is the first report on the infrared, Raman and XRD spectra feature of Huanglong jade. It will provide a scientific basis for the identification, naming and other research for huanglong jade.

  1. Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer

    Science.gov (United States)

    Tiwari, Vivek; Jonas, David M.

    2018-02-01

    Vibrational-electronic resonance in photosynthetic pigment-protein complexes invalidates Förster's adiabatic framework for interpreting spectra and energy transfer, thus complicating determination of how the surrounding protein affects pigment properties. This paper considers the combined effects of vibrational-electronic resonance and inhomogeneous variations in the electronic excitation energies of pigments at different sites on absorption, emission, circular dichroism, and hole-burning spectra for a non-degenerate homodimer. The non-degenerate homodimer has identical pigments in different sites that generate differences in electronic energies, with parameters loosely based on bacteriochlorophyll a pigments in the Fenna-Matthews-Olson antenna protein. To explain the intensity borrowing, the excited state vibrational-electronic eigenvectors are discussed in terms of the vibrational basis localized on the individual pigments, as well as the correlated/anti-correlated vibrational basis delocalized over both pigments. Compared to those in the isolated pigment, vibrational satellites for the correlated vibration have the same frequency and precisely a factor of 2 intensity reduction through vibrational delocalization in both absorption and emission. Vibrational satellites for anti-correlated vibrations have their relaxed emission intensity reduced by over a factor 2 through vibrational and excitonic delocalization. In absorption, anti-correlated vibrational satellites borrow excitonic intensity but can be broadened away by the combination of vibronic resonance and site inhomogeneity; in parallel, their vibronically resonant excitonic partners are also broadened away. These considerations are consistent with photosynthetic antenna hole-burning spectra, where sharp vibrational and excitonic satellites are absent. Vibrational-excitonic resonance barely alters the inhomogeneously broadened linear absorption, emission, and circular dichroism spectra from those for a

  2. Identification of Damping from Structural Vibrations

    DEFF Research Database (Denmark)

    Bajric, Anela

    Reliable predictions of the dynamic loads and the lifetime of structures are influenced by the limited accuracy concerning the level of structural damping. The mechanisms of damping cannot be derived analytically from first principles, and in the design of structures the damping is therefore based...... on experience or estimated from measurements. This thesis consists of an extended summary and three papers which focus on enhanced methods for identification of damping from random struc-tural vibrations. The developed methods are validated by stochastic simulations, experimental data and full-scale measurements...... which are representative of the vibrations in small and large-scale structures. The first part of the thesis presents an automated procedure which is suitable for estimation of the natural frequencies and the modal damping ratios from random response of structures. The method can be incorporated within...

  3. Vibrationally resolved photoelectron spectra of lower diamondoids: A time-dependent approach

    Science.gov (United States)

    Xiong, Tao; Włodarczyk, Radosław; Gallandi, Lukas; Körzdörfer, Thomas; Saalfrank, Peter

    2018-01-01

    Vibrationally resolved lowest-energy bands of the photoelectron spectra (PES) of adamantane, diamantane, and urotropine were simulated by a time-dependent correlation function approach within the harmonic approximation. Geometries and normal modes for neutral and cationic molecules were obtained from B3LYP hybrid density functional theory (DFT). It is shown that the simulated spectra reproduce the experimentally observed vibrational finestructure (or its absence) quite well. Origins of the finestructure are discussed and related to recurrences of autocorrelation functions and dominant vibrations. Remaining quantitative and qualitative errors of the DFT-derived PES spectra refer to (i) an overall redshift by ˜0.5 eV and (ii) the absence of satellites in the high-energy region of the spectra. The former error is shown to be due to the neglect of many-body corrections to ordinary Kohn-Sham methods, while the latter has been argued to be due to electron-nuclear couplings beyond the Born-Oppenheimer approximation [Gali et al., Nat. Commun. 7, 11327 (2016)].

  4. Vibration-based structural health monitoring of harbor caisson structure

    Science.gov (United States)

    Lee, So-Young; Lee, So-Ra; Kim, Jeong-Tae

    2011-04-01

    This study presents vibration-based structural health monitoring method in foundation-structure interface of harbor caisson structure. In order to achieve the objective, the following approaches are implemented. Firstly, vibration-based response analysis method is selected and structural health monitoring (SHM) technique is designed for harbor caisson structure. Secondly, the performance of designed SHM technique for harbor structure is examined by FE analysis. Finally, the applicability of designed SHM technique for harbor structure is evaluated by dynamic tests on a lab-scaled caisson structure.

  5. Calculation of vibrational spectra for dioxouranium monochloride monomer and dimers

    Science.gov (United States)

    Umreiko, D. S.; Shundalau, M. B.; Zazhogin, A. P.; Komyak, A. I.

    2010-09-01

    Structural models were built and spectral characteristics were calculated based on ab initio calculations for the monomer and dimers of dioxouranium monochoride UO2Cl. The calculations were carried out in the effective core potential LANL2DZ approximation for the uranium atom and all-electron basis sets using DFT methods for oxygen and chlorine atoms (B3LYP/cc-pVDZ). The monomer UO2Cl was found to possess an equilibrium planar (close to T-shaped) configuration with C2v symmetry. The obtained spectral characteristics were analyzed and compared with experimental data. The adequacy of the proposed models and the qualitative agreement between calculation and experiment were demonstrated.

  6. Vibration-damping structure for reactor building

    International Nuclear Information System (INIS)

    Kuno, Toshio; Iba, Chikara; Tanaka, Hideki; Kageyama, Mitsuru

    1998-01-01

    In a damping structure of a reactor building, an inner concrete body and a reactor container are connected by way of a vibration absorbing member. As the vibration absorbing member, springs or dampers are used. The inner concrete body and the reactor container each having weight and inherent frequency different from each other are opposed displaceably by way of the vibration absorbing member thereby enabling to reduce seismic input and reduce shearing force at least at leg portions. Accordingly, seismic loads are reduced to increase the grounding rate of the base thereby enabling to satisfy an allowable value. Therefore, it is not necessary to strengthen the inner concrete body and the reactor container excessively, the amount of reinforcing rods can be reduced, and the amount of a portion of the base buried to the ground can be reduced thereby enabling to constitute the reactor building easily. (N.H.)

  7. Smart paint sensor for monitoring structural vibrations

    International Nuclear Information System (INIS)

    Al-Saffar, Y; Baz, A; Aldraihem, O

    2012-01-01

    A class of smart paint sensors is proposed for monitoring the structural vibration of beams. The sensor is manufactured from an epoxy resin which is mixed with carbon black nano-particles to make it electrically conducting and sensitive to mechanical vibrations. A comprehensive theoretical and experimental investigation is presented to understand the underlying phenomena governing the operation of this class of paint sensors and evaluate its performance characteristics. A theoretical model is presented to model the electromechanical behavior of the sensor system using molecular theory. The model is integrated with an amplifier circuit in order to predict the current and voltage developed by the paint sensor when subjected to loading. Furthermore, the sensor/amplifier circuit models are coupled with a finite element model of a base beam to which the sensor is bonded. The resulting multi-field model is utilized to predict the behavior of both the sensor and the beam when subjected to a wide variety of vibration excitations. The predictions of the multi-field finite element model are validated experimentally and the behavior of the sensor is evaluated both in the time and the frequency domains. The performance of the sensor is compared with the performance of conventional strain gages to emphasize its potential and merits. The presented techniques are currently being extended to sensors that can monitor the vibration and structural power flow of two-dimensional structures. (paper)

  8. Quantitative Interpretation of Polarization SFG Vibrational Spectra of Air/Methanol Interface

    Science.gov (United States)

    Wu, Hui; Zhang, Wen-kai; Gan, Wei; Cui, Zhi-feng; Wang, Hong-fei

    2006-06-01

    Even though in IR and Raman spectra of liquid methanol there is always an apparent feature for the asymmetric stretching mode of the CH3 group around 2970 cm-1, this feature has not been observed in the Sum Frequency Generation Vibrational Spectroscopy (SFG-VS) in any polarizations from the air/methanol interface. Here we present a treatment based on a corrected bond additivity model to quantitatively interpret the SFG-VS of the air/methanol interface from the IR and Raman spectra of liquid methanol.

  9. Structural-Vibration-Response Data Analysis

    Science.gov (United States)

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

    1983-01-01

    Computer program developed as structural-vibration-response data analysis tool for use in dynamic testing of Space Shuttle. Program provides fast and efficient time-domain least-squares curve-fitting procedure for reducing transient response data to obtain structural model frequencies and dampings from free-decay records. Procedure simultaneously identifies frequencies, damping values, and participation factors for noisy multiple-response records.

  10. Localized structures in vibrated emulsions

    Science.gov (United States)

    Falcón, Claudio; Bruggeman, Jake; Pasquali, Matteo; Deegan, Robert D.

    2012-04-01

    We report our observations of localized structures in a thin layer of an emulsion subjected to vertical oscillations. We observe persistent holes, which are voids that span the layer depth, and kinks, which are fronts between regions with and without fluid. These structures form in response to a finite amplitude perturbation. Combining experimental and rheological measurements, we argue that the ability of these structures to withstand the hydrostatic pressure of the surrounding fluid is due to convection within their rim. For persistent holes the oscillatory component of the convection generates a normal stress which opposes contraction, while for kinks the steady component of the convection generates a shear stress which opposes the hydrostatic stress of the surrounding fluid.

  11. Vibrational spectra of four-coordinated random networks with periodic boundary conditions

    International Nuclear Information System (INIS)

    Guttman, L.

    1976-01-01

    Examples of perfectly four-coordinated networks satisfying periodic boundary conditions are constructed by a pseudo-random process, starting from a crystalline region. The unphysical features (high density, large deviations from the tetrahedral bond-angle) are removed by systematic modification of the bonding scheme. The vibrational spectra are calculated, using a valence-force potential, and the neutron scattering is computed by a phonon-expansion approximation

  12. Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations.

    Science.gov (United States)

    Joseph, Lynnette; Sajan, D; Chaitanya, K; Isac, Jayakumary

    2014-03-25

    The conformational behavior and structural stability of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene (TDBE) were investigated by using density functional theory (DFT) method with the B3LYP/6-311++G(d,p) basis set combination. The vibrational wavenumbers of TDBE were computed at DFT level and complete vibrational assignments were made on the basis of normal coordinate analysis calculations (NCA). The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compound. The infrared and Raman spectra were also predicted from the calculated intensities. The observed Fourier transform infrared (FTIR) and Fourier transform (FT) Raman vibrational wavenumbers were analyzed and compared with the theoretically predicted vibrational spectra. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). Copyright © 2013 Elsevier B.V. All rights reserved.

  13. Structure, spectra and phase transition in p-nitroanilinium perchlorate crystal

    Energy Technology Data Exchange (ETDEWEB)

    Marchewka, M.K.; Drozd, M.; Pietraszko, A

    2003-07-25

    The first X-ray diffraction and vibrational spectroscopic analysis of a novel complex between p-nitroaniline and perchloric acid is reported. The structure was solved in 295 K. Room temperature powder infrared and Raman measurements for the p-nitroanilinium perchlorate (1:1) crystals were carried out. The vibrational spectra in the region of internal vibrations of ions corroborates the X-ray data which show that p-nitroaniline molecule is monoprotonated. DSC measurements on powder sample indicate the phase transition point at about 213 and 208 K for heating and cooling, respectively. No detectable signal was observed during powder test for second harmonic generation.

  14. Vertical structures in vibrated wormlike micellar solutions

    Science.gov (United States)

    Epstein, Tamir; Deegan, Robert

    2008-11-01

    Vertically vibrated shear thickening particulate suspensions can support a free-standing interfaces oriented parallel to gravity. We find that shear thickening worm-like micellar solutions also support such vertical interfaces. Above a threshold in acceleration, the solution spontaneously accumulates into a labyrinthine pattern characterized by a well-defined vertical edge. The formation of vertical structures is of interest because they are unique to shear-thickening fluids, and they indicate the existence of an unknown stress bearing mechanism.

  15. Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

    DEFF Research Database (Denmark)

    Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel

    2011-01-01

    Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...

  16. Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra.

    Science.gov (United States)

    Lee, Christopher M; Kubicki, James D; Fan, Bingxin; Zhong, Linghao; Jarvis, Michael C; Kim, Seong H

    2015-12-10

    Hydrogen bonds play critical roles in noncovalent directional interactions determining the crystal structure of cellulose. Although diffraction studies accurately determined the coordinates of carbon and oxygen atoms in crystalline cellulose, the structural information on hydrogen atoms involved in hydrogen-bonding is still elusive. This could be complemented by vibrational spectroscopy; but the assignment of the OH stretch peaks has been controversial. In this study, we performed calculations using density functional theory with dispersion corrections (DFT-D2) for the cellulose Iβ crystal lattices with the experimentally determined carbon and oxygen coordinates. DFT-D2 calculations revealed that the OH stretch vibrations of cellulose are highly coupled and delocalized through intra- and interchain hydrogen bonds involving all OH groups in the crystal. Additionally, molecular dynamics (MD) simulations of a single cellulose microfibril showed that the conformations of OH groups exposed at the microfibril surface are not well-defined. Comparison of the computation results with the experimentally determined IR dichroism of uniaxially aligned cellulose microfibrils and the peak positions of various cellulose crystals allowed unambiguous identification of OH stretch modes observed in the vibrational spectra of cellulose.

  17. CN molecule vibrational spectra excitation in several LTE plasma sources conditions

    International Nuclear Information System (INIS)

    Iova, I.; Iova, Floriana; Ionita, I.; Bazavan, M.; Ilie, Gh.; Stanescu, G.

    2001-01-01

    Our interest in CN plasma study steams of the facilities to obtain the CN radicals in a free atmosphere electric discharge where the C of the coal electrodes can to combine in the enough high temperature plasma with the atmospheric nitrogen. Also of much interest is the very important phenomena in which the CN vibrational spectra can be implied and used as a diagnostic tool (plasma chemistry, astrophysics and so on). A peculiar importance presents the CN vibrational spectra in the transient plasmas. It is the reason why we have investigated here some internal processes of a continued and interrupted arc of various pulse lengths. To these purposes we present with enough accuracy the behaviour of the relative band head intensities of the sequences Δ v = +1 and Δ v = 0 belonging to the CN electronic transition (B 2 Σ - X 2 Σ), as a function of the pulse length (50 - 200 ms) as well as a function of the cathode to anode separation. These behaviours give us indications on the vibrational levels of the electronic state populations in several regions of the arc plasma as well on the efficiency of these levels excitation for several plasma pulse lengths. (authors)

  18. Vibrational spectra and natural bond orbital analysis of organic crystal L-prolinium picrate

    Science.gov (United States)

    Edwin, Bismi; Amalanathan, M.; Hubert Joe, I.

    2012-10-01

    Vibrational spectral analysis and quantum chemical computations based on density functional theory (DFT) have been performed on the organic crystal L-prolinium picrate (LPP). The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers of LPP have been investigated using B3LYP method. The calculated molecular geometry has been compared with the experimental data. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA 4 program. The various intramolecular interactions confirming the biological activity of the compound have been exposed by natural bond orbital analysis. The distribution of Mulliken atomic charges and bending of natural hybrid orbitals associated with hydrogen bonding also reflects the presence of intramolecular hydrogen bonding thereby enhancing bioactivity. The analysis of the electron density of HOMO and LUMO gives an idea of the delocalization and low value of energy gap indicates electron transport in the molecule and thereby bioactivity. Vibrational analysis reveals the presence of strong O-H⋯O and N-H⋯O interaction between L-prolinium and picrate ions providing evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity.

  19. Nightmare from which you will never awake: Electronic to vibrational spectra!

    Energy Technology Data Exchange (ETDEWEB)

    De Silva, Nuwon [Iowa State Univ., Ames, IA (United States)

    2013-01-01

    The theoretical background of ab initio methods and density functional theory is provided. The anharmonicity associated with weakly bound metal cation dihydrogen complexes is examined using the vibrational self-consistent field (VSCF) method and the interaction between a hydrogen molecule and a metal cation is characterized. A study of molecular hydrogen clustering around the lithium cation and their accompanied vibrational anharmonicity employing VSCF is illustrated. A qualitative interpretation is provided of solvent-induced shifts of amides and simulated electronic absorption spectra using the combined time-dependent density functional theory/effective fragment potential method (TDDFT/EFP). An excited-state solvent assisted quadruple hydrogen atom transfer reaction of a coumarin derivative is elucidated using micro solvated quantum mechanical (QM) water and macro solvated EFP water. A dispersion correction to the QM-EFP1 interaction energy is presented.

  20. Occupant traffic estimation through structural vibration sensing

    Science.gov (United States)

    Pan, Shijia; Mirshekari, Mostafa; Zhang, Pei; Noh, Hae Young

    2016-04-01

    The number of people passing through different indoor areas is useful in various smart structure applications, including occupancy-based building energy/space management, marketing research, security, etc. Existing approaches to estimate occupant traffic include vision-, sound-, and radio-based (mobile) sensing methods, which have placement limitations (e.g., requirement of line-of-sight, quiet environment, carrying a device all the time). Such limitations make these direct sensing approaches difficult to deploy and maintain. An indirect approach using geophones to measure floor vibration induced by footsteps can be utilized. However, the main challenge lies in distinguishing multiple simultaneous walkers by developing features that can effectively represent the number of mixed signals and characterize the selected features under different traffic conditions. This paper presents a method to monitor multiple persons. Once the vibration signals are obtained, features are extracted to describe the overlapping vibration signals induced by multiple footsteps, which are used for occupancy traffic estimation. In particular, we focus on analysis of the efficiency and limitations of the four selected key features when used for estimating various traffic conditions. We characterize these features with signals collected from controlled impulse load tests as well as from multiple people walking through a real-world sensing area. In our experiments, the system achieves the mean estimation error of +/-0.2 people for different occupant traffic conditions (from one to four) using k-nearest neighbor classifier.

  1. Lifetime-vibrational interference effects in resonantly excited x-ray emission spectra of CO

    Energy Technology Data Exchange (ETDEWEB)

    Skytt, P.; Glans, P.; Gunnelin, K. [Uppsala Univ. (Sweden)] [and others

    1997-04-01

    The parity selection rule for resonant X-ray emission as demonstrated for O{sub 2} and N{sub 2} can be seen as an effect of interference between coherently excited degenerate localized core states. One system where the core state degeneracy is not exact but somewhat lifted was previously studied at ALS, namely the resonant X-ray emission of amino-substituted benzene (aniline). It was shown that the X-ray fluorescence spectrum resulting from excitation of the C1s at the site of the {open_quotes}aminocarbon{close_quotes} could be described in a picture separating the excitation and the emission processes, whereas the spectrum corresponding to the quasi-degenerate carbons could not. Thus, in this case it was necessary to take interference effects between the quasi-degenerate intermediate core excited states into account in order to obtain agreement between calculations and experiment. The different vibrational levels of core excited states in molecules have energy splittings which are of the same order of magnitude as the natural lifetime broadening of core excitations in the soft X-ray range. Therefore, lifetime-vibrational interference effects are likely to appear and influence the band shapes in resonant X-ray emission spectra. Lifetime-vibrational interference has been studied in non-resonant X-ray emission, and in Auger spectra. In this report the authors discuss results of selectively excited soft X-ray fluorescence spectra of molecules, where they focus on lifetime-interference effects appearing in the band shapes.

  2. Vibrational spectra of cholorophylls a and b labeled with 26Mg and 15N

    International Nuclear Information System (INIS)

    Lutz, M.; Kleo, J.; Gilet, R.; Henry, M.; Plus, R.; Leicknam, J.P.

    1975-01-01

    Chlorophyll molecules having their central natural magnesium replaced by 26 Mg and their natural nitrogens by 15 N were obtained by biosynthesis and examined by infrared and resonance Raman spectrometry. These observations provide unequivocal assignments of the molecular vibrational frequencies which involve the magnesium and nitrogen atoms. In particular, in both infrared and resonance Raman spectra, the absence of displacements in bands of frequency higher than 1550 cm -1 indicated the insignificant contributions of C=N stretching modes, which have maximum activity in the 1050 to 1180 cm -1 region. These results also indicate a configuration of chlorophyll in which the magnesium atom is not at a center of symmetry

  3. Vibrational Based Inspection of Civil Engineering Structures

    DEFF Research Database (Denmark)

    Rytter, Anders

    at the University of Aalborg from 1988 to 1991. Secondly, a research project, In-Field Vibration Based Inspection of Civil Engineering Structures, which has been performed as a pilot project by the Consulting Engineers Rambøll, Hannemann and Højlund in cooperation with the department of Building Technology......The thesis has been written in relation to two different research projects. Firstly, an offshore test programme, Integrated Experimental/Numerical Analysis of the Dynamic behavior of offshore structures, which was performed at the department of Building Technology and Structural Engineering...... and Structural Engineering at the University of Aalborg since the beginning of 1992. Both projects have been supported by the Danish Technical Research Council. Further, the first mentioned project was supported by the Danish Energy Agency. Their financial support is gratefully acknowledged....

  4. Neural-network analysis of the vibrational spectra of N-acetyl L-alanyl N '-methyl amide conformational states

    DEFF Research Database (Denmark)

    Bohr, Henrik; Frimand, Kenneth; Jalkanen, Karl J.

    2001-01-01

    Density-functional theory (DFT) calculations utilizing the Becke 3LYP hybrid functional have been carried out for N-acetyl L-alanine N'-methylamide and examined with respect to the effect of water on the structure, the vibrational frequencies, vibrational absorption (VA), vibrational circular dic...

  5. Vibrational spectra of water solutions of azoles from QM/MM calculations: effects of solvation.

    Science.gov (United States)

    Tanzi, Luana; Ramondo, Fabio; Guidoni, Leonardo

    2012-10-18

    Using microsolvation models and mixed quantum/classical ab initio molecular dynamics simulations, we investigate the vibrational properties of two azoles in water solution: pyrazole and oxazole. The effects of the water-azole hydrogen bonding are rationalized by an extensive comparison between structural parameters and harmonic frequencies obtained by microsolvation models. Following the effective normal-mode analysis introduced by Martinez et al. [Martinez et al., J. Chem. Phys. 2006, 125, 144106], we identify the vibrational frequencies of the solutes using the decomposition of the vibrational density of states of the gas phase and solution dynamics. The calculated shifts from gas phase to solution are fairly in agreement with the available experimental data.

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

    Science.gov (United States)

    El-Mansy, M. A. M.

    2017-08-01

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

  7. Simultaneous acquisition of pure rotational and vibrational nitrogen spectra using three-laser CARS

    International Nuclear Information System (INIS)

    Lucht, R.P.; Maris, M.A.

    1987-01-01

    The author used three-laser coherent anti-Stokes Raman scattering to acquire simultaneously the pure rotational and vibrational spectra from the nitrogen molecule. The energy level schematic for the three-laser CARS process is shown in this paper. Frequency-doubled Nd:YAG laser radiation at frequency ω/sub 1/ is used to pump a broadband dye laser which lasers at a range of frequencies ω/sub s/ and a narrowband dye laser with frequency ω/sub 2/. The three-beams are focused to a common CARS probe volume using a three-dimensional phase-matching geometry. A CARS polarization is established when the frequency difference ω/sub 1/ - ω/sub s/ corresponds to a vibrational Raman resonance. The vibrational polarization scatters the incident ω/sub 2/ beam to produce anti-Stokes radiation at frequency ω/sub 1/ - ω/sub s/ + ω/sub 2/. In a similar fashion, a CARS polarization is also established when the frequency difference ω/sub 2/ - ω/sub s/ is equal to a pure rotational Raman resonance. The pure rotational polarization scatters the Nd:YAG laser radiation at ω/sub 1/ to produce anti-Stokes radiation at ω/sub 2/ - ω/sub s/ + ω/sub 1/

  8. Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples.

    Science.gov (United States)

    Bednarska, Joanna; Zaleśny, Robert; Bartkowiak, Wojciech; Ośmiałowski, Borys; Medved', Miroslav; Jacquemin, Denis

    2017-09-12

    This article aims at a quantitative assessment of the performances of a panel of exchange-correlation functionals, including semilocal (BLYP and PBE), global hybrids (B3LYP, PBE0, M06, BHandHLYP, M06-2X, and M06-HF), and range-separated hybrids (CAM-B3LYP, LC-ωPBE, LC-BLYP, ωB97X, and ωB97X-D), in predicting the vibrationally resolved absorption spectra of BF 2 -carrying compounds. To this end, for 19 difluoroborates as examples, we use, as a metric, the vibrational reorganization energy (λ vib ) that can be determined based on the computationally efficient linear coupling model (a.k.a. vertical gradient method). The reference values of λ vib were determined by employing the CC2 method combined with the cc-pVTZ basis set for a representative subset of molecules. To validate the performances of CC2, comparisons with experimental data have been carried out as well. This study shows that the vibrational reorganization energy, involving Huang-Rhys factors and normal-mode frequencies, can indeed be used to quantify the reliability of functionals in the calculations of the vibrational fine structure of absorption bands, i.e., an accurate prediction of the vibrational reorganization energy leads to absorption band shapes better fitting the selected reference. The CAM-B3LYP, M06-2X, ωB97X-D, ωB97X, and BHandHLYP functionals all deliver vibrational reorganization energies with absolute relative errors smaller than 20% compared to CC2, whereas 10% accuracy can be achieved with the first three functionals. Indeed, the set of examined exchange-correlation functionals can be divided into three groups: (i) BLYP, B3LYP, PBE, PBE0, and M06 yield inaccurate band shapes (λ vib,TDDFT poor band topologies (λ vib,TDDFT > λ vib,CC2 ). This study also demonstrates that λ vib can be reliably estimated using the CC2 model and the relatively small cc-pVDZ basis set. Therefore, the linear coupling model combined with the CC2/cc-pVDZ level of theory can be used as a very efficient

  9. Vibrational spectroscopy and structural analysis of uranium complexes

    Energy Technology Data Exchange (ETDEWEB)

    Umrejko, D.S.; Nikanovich, M.V.

    1984-12-01

    On the basis of experimental and theoretical studies of vibbrational spectra for halides, sulfates, phosphates, uranyl oxalates (and uranium) as well as for more complicated complex systems, reliable spectroscopic criteria have been established for estimation of their structural features by more simple and accessible (than direct) methods. Due to coordination to a central ion of U/sup 6/(U/sup 4/) ligands a geometry variation specific for each method of addition occurs and concomitant redistribution of the force interaction in the mentioned system as well, which directly affects the variation of their frequency characteristics and vibration modes. On this ground stable indications of particular types of coordination for mono- and polyatomic groups (including bridge-type, characteristic of polymetric structures) are pointed out in the IR absorption and Raman spectra. In the investigated structures the predominant effect of coordination on the spectral properties of complexes, as compared with other factors (for example, outer-sphere binding) is established. The presence of water molecules in an interlayer space does not tell essentially on the state of polyatomic ligands with all donor atoms bound with the uranium central atom (particularly, in binary uranyl phosphates). In the presence of free oxygen atoms the H/sub 2/O effect can lead only to some shift of the maxima of separate bands and their additional weak splitting (in uranyl sulfates).

  10. Model Predictive Vibration Control Efficient Constrained MPC Vibration Control for Lightly Damped Mechanical Structures

    CERN Document Server

    Takács, Gergely

    2012-01-01

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

  11. Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach

    Energy Technology Data Exchange (ETDEWEB)

    Sahu, Nityananda; Gadre, Shridhar R., E-mail: gadre@iitk.ac.in [Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208 016 (India)

    2016-03-21

    The present work reports the calculation of vibrational infrared (IR) and Raman spectra of large molecular systems employing molecular tailoring approach (MTA). Further, it extends the grafting procedure for the accurate evaluation of IR and Raman spectra of large molecular systems, employing a new methodology termed as Fragments-in-Fragments (FIF), within MTA. Unlike the previous MTA-based studies, the accurate estimation of the requisite molecular properties is achieved without performing any full calculations (FC). The basic idea of the grafting procedure is implemented by invoking the nearly basis-set-independent nature of the MTA-based error vis-à-vis the respective FCs. FIF has been tested out for the estimation of the above molecular properties for three isomers, viz., β-strand, 3{sub 10}- and α-helix of acetyl(alanine){sub n}NH{sub 2} (n = 10, 15) polypeptides, three conformers of doubly protonated gramicidin S decapeptide and trpzip2 protein (PDB id: 1LE1), respectively, employing BP86/TZVP, M06/6-311G**, and M05-2X/6-31G** levels of theory. For most of the cases, a maximum difference of 3 cm{sup −1} is achieved between the grafted-MTA frequencies and the corresponding FC values. Further, a comparison of the BP86/TZVP level IR and Raman spectra of α-helical (alanine){sub 20} and its N-deuterated derivative shows an excellent agreement with the existing experimental spectra. In view of the requirement of only MTA-based calculations and the ability of FIF to work at any level of theory, the current methodology provides a cost-effective solution for obtaining accurate spectra of large molecular systems.

  12. Structural determination of some uranyl compounds by vibrational spectroscopy

    International Nuclear Information System (INIS)

    Rodriguez S, A.; Martinez Q, E.

    1990-07-01

    The vibrational spectra of different uranyl compounds has been studied and of it spectral information has been used the fundamental asymmetric vibrational frequency, to determine the length and constant bond force U=O by means of the combination of the concept of absorbed energy and the mathematical expression of Badger modified by Jones. It is intended a factor that simplifies the mathematical treatment and the results are compared with the values obtained for other methods. (Author)

  13. Vibrational Spectra of Discrete UO22+ Halide Complexes in the Gas Phase

    International Nuclear Information System (INIS)

    Groenewold, G.S.; Van Stipdonk, Michael J.; Oomens, Jos; De Jong, Wibe A.; Gresham, Garold L.; Mcilwain, Michael

    2010-01-01

    The intrinsic binding of halide ions to the metal center in the uranyl molecule is a topic of ongoing research interest in both the actinide separations and theoretical communities. Investigations of structure in the condensed phases is frequently obfuscated by solvent interactions that can alter ligand binding and spectroscopic properties. The approach taken in this study is to move the uranyl halide complexes into the gas phase where they are free from solvent interactions, and then interrogate their vibrational spectroscopy using infrared multiple photon dissociation (IRMPD). The spectra of cationic coordination complexes having the composition (UO 2 (X)(ACO) 3 ) + (where X = F, Cl, Br and I; ACO = acetone) were acquired using electrospray for ion formation, and monitoring the ion signal from the photoelimination of ACO ligands. The studies showed that the asymmetric ν 3 UO 2 frequency was insensitive to halide identity as X was varied from Cl to I, suggesting that in these pseudo-octahedral complexes, changing the nucleophilicity of the halide did not appreciably alter its binding in the complex. The ν 3 peak in the spectrum of the F-containing complex was 9 cm -1 lower indicating stronger coordination in this complex. Similarly the ACO carbonyl stretches showed that the C=O frequency was relatively insensitive to the identity of the halide, although a modest shift to higher wavenumber was seen for the complexes with the more nucleophilic anions, consistent with the idea that they loosen solvent binding. Surprisingly, the ν 1 stretch was activated when the softer anions Cl, Br and I were present in the complexes. IR studies of the anionic complexes (UO 2 X 3 ) - (where X = Cl - , Br - and I - ) compared the ν 3 UO 2 modes versus halide, and showed that the ν 3 values decreased with increasing anion nucleophilicity. This observation was consistent with DFT calculations that indicated that (UO 2 X 2 ) - -X, and (UO 2 X 2 )·-X - dissociation energies

  14. Uranyl oxalate hydrates: structures and IR spectra

    International Nuclear Information System (INIS)

    Giesting, P.A.; Porter, N.J.; Burns, P.C.

    2006-01-01

    The novel compound (UO 2 ) 2 C 2 O 4 (OH) 2 (H 2 O) 2 (UrOx2A) and the previously studied compound UO 2 C 2 O 4 (H 2 O) 3 (UrOx3) have been synthesized by mild hydrothermal methods. Single crystal diffraction data collected at 125 K using MoK α radiation and a CCD-based area detector were used to solve and refine the crystal structures by full-matrix least-squares techniques to agreement indices (UrOx2A, UrOx3) wR 2 = 0.037, 0.049 for all data, and R1 0.015, 0.024 calculated for 1285, 2194 unique reflections respectively. The compound UrOx2A is triclinic, space group P1, Z = 1, a = 5.5353(4), b 6.0866(4), c = 7.7686(6) Aa, α = 85.6410(10) , β = 89.7740(10) , γ = 82.5090(10) , V = 258.74(3) Aa 3 . The compound UrOx3 is monoclinic, space group P2 1 /c, Z = 4, a = 5.5921(4), b = 16.9931(13), c = 9.3594(7) Aa, β = 99.5330(10) , V = 877.11(11) Aa 3 . The structures consist of chains of uranyl pentagonal bipyramids connected by oxalate groups and, in UrOx2A, hydroxyl groups; UrOx2A is also notable for its high (2:1) ratio of uranyl to oxalate groups, higher than any observed in other published structures of uranyl oxalates. The structure determined for UrOx3, previously studied by Jayadevan and Chackraburtty (1972); Mikhailov et al. (1999) is in agreement with the previous results; however, the increased precision of the present low-temperature structure refinement allows for the assignment of H atom positions based on the difference Fourier map of electron density. The infrared spectra of these two materials collected at room temperature are also presented and compared with previous work on uranyl oxalate systems. (orig.)

  15. A multi-dimensional Smolyak collocation method in curvilinear coordinates for computing vibrational spectra

    International Nuclear Information System (INIS)

    Avila, Gustavo; Carrington, Tucker

    2015-01-01

    In this paper, we improve the collocation method for computing vibrational spectra that was presented in Avila and Carrington, Jr. [J. Chem. Phys. 139, 134114 (2013)]. Using an iterative eigensolver, energy levels and wavefunctions are determined from values of the potential on a Smolyak grid. The kinetic energy matrix-vector product is evaluated by transforming a vector labelled with (nondirect product) grid indices to a vector labelled by (nondirect product) basis indices. Both the transformation and application of the kinetic energy operator (KEO) scale favorably. Collocation facilitates dealing with complicated KEOs because it obviates the need to calculate integrals of coordinate dependent coefficients of differential operators. The ideas are tested by computing energy levels of HONO using a KEO in bond coordinates

  16. Vibrational spectra of methyllithium and its aggregates: a new interpretation from ab initio anharmonic calculations

    International Nuclear Information System (INIS)

    Gohaud, Neil; Begue, Didier; Pouchan, Claude

    2005-01-01

    The complete quartic force field of methyllithium (CH 3 Li) is computed at the B3LYP/cc-pVTZ level of theory. The vibrational energy levels calculated from a perturbational and a variational procedure are in agreement with the observed spectra except for the C-Li stretching and the symmetric methyl deformation modes for which a disagreement with the experimental assignment given by Andrews is apparent. This discrepancy between experiment and theory is so large that questions are raised either about a correct characterization of, or correct calculations for the monomeric species CH 3 Li. Our theoretical study of methyllithium aggregates (CH 3 Li) n , with n = 2, 3, 4 and 6, gives a new interpretation of the experimental data

  17. Review of vibration effect during piling installation to adjacent structure

    Science.gov (United States)

    Rahman, Nurul Aishah Abd; Musir, Adhilla Ainun; Dahalan, Nurol Huda; Ghani, Abdul Naser Abdul; Khalil, Muhamad Kasimi Abd

    2017-12-01

    Basically, many major structures across the world such as towers, high rise building, houses and bridges utilize pile as a support material. The use of pile is important to strengthen the structures. However, this has led to another problem to the nearest surrounding structures resulted from pile driving. As part of a construction work, unavoidable pile driving activity generates a vibration towards the surrounding structures if uncontrolled may cause damage to the adjacent structure. As the current construction works are frequently located in urban areas where the distance between the nearest building structures is not far, vibration may cause damage to nearby structures. Knowing which part of the building that is mostly affected by various vibration patterns from the impact of pile driving is crucial. Thus, it is very important to predict the impact of vibration during piling installation work. This paper reviews the vibrations generated by piling activity toward surrounding structures in terms sources of vibration, impact of piling installation, pile-soil interaction, and factors affecting the vibration impact of building as well as to study the parameters involved in vibration generation during piling works.

  18. Automated pre-processing and multivariate vibrational spectra analysis software for rapid results in clinical settings

    Science.gov (United States)

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

    2018-02-01

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

  19. Nonlinear vibration with control for flexible and adaptive structures

    CERN Document Server

    Wagg, David

    2015-01-01

    This book provides a comprehensive discussion of nonlinear multi-modal structural vibration problems, and shows how vibration suppression can be applied to such systems by considering a sample set of relevant control techniques. It covers the basic principles of nonlinear vibrations that occur in flexible and/or adaptive structures, with an emphasis on engineering analysis and relevant control techniques. Understanding nonlinear vibrations is becoming increasingly important in a range of engineering applications, particularly in the design of flexible structures such as aircraft, satellites, bridges, and sports stadia. There is an increasing trend towards lighter structures, with increased slenderness, often made of new composite materials and requiring some form of deployment and/or active vibration control. There are also applications in the areas of robotics, mechatronics, micro electrical mechanical systems, non-destructive testing and related disciplines such as structural health monitoring. Two broader ...

  20. Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin

    DEFF Research Database (Denmark)

    Abdali, Salim; Niehaus, T.A.; Jalkanen, Karl J.

    2003-01-01

    . Ab initio (DFT at the B3LYP/6-31G* level of theory) and semi-empirical (SCC-DFTB) with and without dispersion correction were applied to simulate the VA spectra of [Leu] enkephalin. In these calculations structures taken from X-ray measurements for different conformers of the molecule were used...

  1. Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments.

    Science.gov (United States)

    Meng, Yan; Wu, Qi; Chen, Lei; Wangmo, Sonam; Gao, Yang; Wang, Zhigang; Zhang, Rui-Qin; Ding, Dajun; Niehaus, Thomas A; Frauenheim, Thomas

    2013-12-21

    To promote possible applications of graphene in molecular identification based on stacking effects, in particular in recognizing aromatic amino acids and even sequencing nucleobases in life sciences, we comprehensively study the interaction between graphene segments and different cyclic organic hydrocarbons including benzene (C6H6), cyclohexane (C6H12), benzyne (C6H4), cyclohexene (C6H10), 1,3-cyclohexadiene (C6H8(1)) and 1,4-cyclohexadiene (C6H8(2)), using the density-functional tight-binding (DFTB) method. Interestingly, we find obviously different characteristics in Raman vibrational and ultraviolet visible absorption spectra of the small molecules adsorbed on the graphene sheet. Specifically, we find that both spectra involve clearly different characteristic peaks, belonging to the different small molecules upon adsorption, with the ones of ionized molecules being more substantial. Further analysis shows that the adsorptions are almost all due to the presence of dispersion energy in neutral cases and involve charge transfer from the graphene to the small molecules. In contrast, the main binding force in the ionic adsorption systems is the electronic interaction. The results present clear signatures that can be used to recognize different kinds of aromatic hydrocarbon rings on graphene sheets. We expect that our findings will be helpful for designing molecular recognition devices using graphene.

  2. Vibrational spectra and boson-like excitations in different amorphous forms of ice

    International Nuclear Information System (INIS)

    Kolesnikov, A.I.; Li, J.C.; Uffindell, C.H.

    1999-01-01

    Complete text of publication follows. Glasses are very interesting objects in the physics of condensed matter, with many universal properties, such as low-energy excitations (LEE) coexisting with the sound waves and giving an excess of vibrational modes with respect to the crystalline spectrum (the so called 'boson' peak) in Raman and inelastic neutron scattering (INS). Recently it was discovered that films of hydrogenated amorphous silicon do not show such LEE, whereas films of amorphous silicon do [1]. Also, the resonant absorption by two-level systems was observed for the high-density amorphous (hda) ice but not for the low-density amorphous (lda) ice in the far infrared spectra [2]. Thus, the nature of these near universal LEE becomes rather puzzling. This report presents the results of INS studies for hda and lda ice produced by high-pressure treatment and for vapor-deposited lda ice. Clear LEE were observed in the spectra for hda and deposited lda ice unlike their crystalline analogues. (author)

  3. Ab-initio study of structural, vibrational and optical properties of solid oxidizers

    Energy Technology Data Exchange (ETDEWEB)

    Yedukondalu, N.; Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in

    2016-09-15

    We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO{sub 3} (M = Li, Na, K) and MClO{sub 3} (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to more accurate predictions of structural properties and phase stability of KNO{sub 3} polymorphs. The obtained elastic moduli show soft nature of these materials and are consistent with Ultrasonic Pulse Echo measurements. We made a complete assignment of vibrational modes which are in good accord with available experimental results. From calculated IR and Raman spectra, it is found that the vibrational frequencies show a red-shift from Li → Na → K (Na → K) and N → Cl for nitrates (chlorates) due to increase in mass of metal and non-metal atoms, respectively. The calculated electronic structure using recently developed Tran-Blaha modified Becke-Johnson potential show that the materials are wide band gap insulators with predominant ionic bonding between M{sup +} (metal) and NO{sub 3}{sup −}/ClO{sub 3}{sup −} ions and covalent bonding (N−O and Cl−O) within nitrate and chlorate anionic group. From the calculated optical spectra, we observe that electric-dipole transitions are due to nitrate/chlorate group below 20 eV and cationic transitions occur above 20 eV. The calculated reflectivity spectra are consistent with the available experimental measurements. - Highlights: • Ground state properties with inclusion of dispersion correction method. • Elastic constants and mechanical properties. • Vibrational spectra and their complete assignment. • Raman and IR spectra. • Electronic structure and optical properties using TB-mBJ potential.

  4. New developments in the simultaneous measurement system of wide-angle and small-angle x-ray scatterings and vibrational spectra for the static and dynamic analyses of the hierarchical structures of polymer solids

    International Nuclear Information System (INIS)

    Tashiro, Kohji; Yamamoto, Hiroko; Yoshioka, Taiyo; Ninh, Tran Hai; Shimada, Shigeru; Nakatani, Takeshi; Iwamoto, Hiroyuki; Ohta, Noboru; Masunaga, Hiroyasu

    2012-01-01

    A simultaneous measurement system of wide-angle X-ray diffraction (WAXD), small-angle X-ray scattering (SAXS) and Raman or transmission-type infrared spectroscopy was developed by us. Its purposes is to clarify the static and dynamic structural changes of polymer materials subjected to the various external condition changes. Some examples described here include the study of the stretch-induced reorientation phenomenon of a-axially-oriented polyethylene, the study of structural change in photo-induced solid-state polymerization reaction of muconic acid ester monomer crystal, the study of the two-stage high-temperature phase transitions of aliphatic nylons, the study of stress-induced crystalline phase transition of an oriented poly(tetramethylene terephthalate) sample and its relation to the higher-order structural change, and the study of structural regularization process of poly(L-lactic acid) in the isothermal crystallization of the meso phase. These case studies in the clarification of hierarchical structural changes of polymer materials have proven that the simultaneous measurement systems can be useful to examine the structural changes in polymer systems. (author)

  5. Control method for multi-input multi-output non-Gaussian random vibration test with cross spectra consideration

    Directory of Open Access Journals (Sweden)

    Ronghui ZHENG

    2017-12-01

    Full Text Available A control method for Multi-Input Multi-Output (MIMO non-Gaussian random vibration test with cross spectra consideration is proposed in the paper. The aim of the proposed control method is to replicate the specified references composed of auto spectral densities, cross spectral densities and kurtoses on the test article in the laboratory. It is found that the cross spectral densities will bring intractable coupling problems and induce difficulty for the control of the multi-output kurtoses. Hence, a sequential phase modification method is put forward to solve the coupling problems in multi-input multi-output non-Gaussian random vibration test. To achieve the specified responses, an improved zero memory nonlinear transformation is utilized first to modify the Fourier phases of the signals with sequential phase modification method to obtain one frame reference response signals which satisfy the reference spectra and reference kurtoses. Then, an inverse system method is used in frequency domain to obtain the continuous stationary drive signals. At the same time, the matrix power control algorithm is utilized to control the spectra and kurtoses of the response signals further. At the end of the paper, a simulation example with a cantilever beam and a vibration shaker test are implemented and the results support the proposed method very well. Keywords: Cross spectra, Kurtosis control, Multi-input multi-output, Non-Gaussian, Random vibration test

  6. Innovation in Active Vibration Control Strategy of Intelligent Structures

    Directory of Open Access Journals (Sweden)

    A. Moutsopoulou

    2014-01-01

    Full Text Available Large amplitudes and attenuating vibration periods result in fatigue, instability, and poor structural performance. In light of past approaches in this field, this paper intends to discuss some innovative approaches in vibration control of intelligent structures, particularly in the case of structures with embedded piezoelectric materials. Control strategies are presented, such as the linear quadratic control theory, as well as more advanced theories, such as robust control theory. The paper presents sufficiently a recognizable advance in knowledge of active vibration control in intelligent structures.

  7. A practical, systematic and structured approach to piping vibration assessment

    International Nuclear Information System (INIS)

    Sukaih, Naren

    2002-01-01

    The main aim of this paper is to present a systematic and structured approach to piping vibration assessment and control. Piping vibration assessment is a complex subject, since there are no general analytical methods for dealing with vibration problems. It was noted that most existing vibrating piping systems had poor or degraded support arrangements. This approach therefore focuses mainly on vibration control through assessing and improving the supporting systems. Vibration theory has not been covered in any detail. A simplified procedure is presented for the Integrity custodian to determine when a simple assessment may be carried out and when specialist/consultant services are required. The assessment techniques are based on simplifying assumptions, good rules of thumb and available literature and current practices. A typical case study is used to illustrate the use and the flexibility of the above approach. A standard sheet is proposed to record and document the assessment and recommendations

  8. VIBRATION ANALYSIS OF TURBINE BASED ON FLUID-STRUCTURE COUPLING

    Institute of Scientific and Technical Information of China (English)

    LIU Demin; LIU Xiaobing

    2008-01-01

    The vibration of a Francis turbine is analyzed with the additional quality matrix method based on fluid-structure coupling (FSC). Firstly, the vibration frequency and mode of blade and runner in air and water are calculated. Secondly, the influences to runner frequency domain by large flow, small flow and design flow working conditions are compared. Finally the influences to runner modes by centrifugal forces under three rotating speeds of 400 r/min, 500 r/min and 600 r/min are compared. The centrifugal force and small flow working condition have greatly influence on the vibration of small runner. With the increase of centrifugal force, the vibration frequency of the runner is sharply increased. Some order frequencies are even close to the runner natural frequency in the air. Because the low frequency vibration will severely damage the stability of the turbine, low frequency vibration of units should be avoided as soon as possible.

  9. Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

    International Nuclear Information System (INIS)

    Pirali, O.; Gruet, S.; Kisiel, Z.; Goubet, M.; Martin-Drumel, M. A.; Cuisset, A.; Hindle, F.; Mouret, G.

    2015-01-01

    Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution study of the three lowest vibrational states of quinoline C 9 H 7 N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν 45 and ν 44 vibrational modes (located at about 168 cm −1 and 178 cm −1 , respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations

  10. Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

    Science.gov (United States)

    Pirali, O.; Kisiel, Z.; Goubet, M.; Gruet, S.; Martin-Drumel, M. A.; Cuisset, A.; Hindle, F.; Mouret, G.

    2015-03-01

    Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution study of the three lowest vibrational states of quinoline C9H7N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν45 and ν44 vibrational modes (located at about 168 cm-1 and 178 cm-1, respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations.

  11. IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part II

    International Nuclear Information System (INIS)

    Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R.; Campargue, Alain; Csaszar, Attila G.; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Naumenko, Olga V.; Polyansky, Oleg L.; Rothman, Laurence S.; Toth, Robert A.; Vandaele, Ann Carine; Zobov, Nikolai F.; Fally, Sophie; Fazliev, Alexander Z.; Furtenbacher, Tibor; Gordon, Iouli E.; Hu, Shui-Ming

    2010-01-01

    This is the second of a series of articles reporting critically evaluated rotational-vibrational line positions, transition intensities, pressure dependences, and energy levels, with associated critically reviewed assignments and uncertainties, for all the main isotopologues of water. This article presents energy levels and line positions of the following singly deuterated isotopologues of water: HD 16 O, HD 17 O, and HD 18 O. The MARVEL (measured active rotational-vibrational energy levels) procedure is used to determine the levels, the lines, and their self-consistent uncertainties for the spectral regions 0-22 708, 0-1674, and 0-12 105 cm -1 for HD 16 O, HD 17 O, and HD 18 O, respectively. For HD 16 O, 54 740 transitions were analyzed from 76 sources, the lines come from spectra recorded both at room temperature and from hot samples. These lines correspond to 36 690 distinct assignments and 8818 energy levels. For HD 17 O, only 485 transitions could be analyzed from three sources; the lines correspond to 162 MARVEL energy levels. For HD 18 O, 8729 transitions were analyzed from 11 sources and these lines correspond to 1864 energy levels. The energy levels are checked against ones determined from accurate variational nuclear motion computations employing exact kinetic energy operators. This comparison shows that the measured transitions account for about 86% of the anticipated absorbance of HD 16 O at 296 K and that the transitions predicted by the MARVEL energy levels account for essentially all the remaining absorbance. The extensive list of MARVEL lines and levels obtained are given in the Supplementary Material of this article, as well as in a distributed information system applied to water, W-DIS, where they can easily be retrieved. In addition, the transition and energy level information for H 2 17 O and H 2 18 O, given in the first paper of this series [Tennyson, et al. J Quant Spectr Rad Transfer 2009;110:573-96], has been updated.

  12. Flow-Induced Vibration of Circular Cylindrical Structures

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Shoei-Sheng [Argonne National Lab. (ANL), Argonne, IL (United States). Components Technology Division

    1985-06-01

    Flow-induced vibration is a term to denote those phenomena associated with the response of structures placed in or conveying fluid flow. More specifically, the terra covers those cases in which an interaction develops between fluid-dynamic forces and the inertia, damping or elastic forces in the structures. The study of these phenomena draws on three disciplines: (1) structural mechanics, (2) mechanical vibration, and (3) fluid dynamics. The vibration of circular cylinders subject to flow has been known to man since ancient times; the vibration of a wire at its natural frequency in response to vortex shedding was known in ancient Greece as aeolian tones. But systematic studies of the problem were not made until a century ago when Strouhal established the relationship between vortex shedding frequency and flow velocity for a given cylinder diameter. The early research in this area has beer summarized by Zdravkovich (1985) and Goldstein (1965). Flow-induced structural vibration has been experienced in numerous fields, including the aerospace industry, power generation/transmission (turbine blades, heat exchanger tubes, nuclear reactor components), civil engineering (bridges, building, smoke stacks), and undersea technology. The problems have usually been encountered or created accidentally through improper design. In most cases, a structural or mechanical component, designed to meet specific objectives, develops problems when the undesired effects of flow field have not been accounted for in the design. When a flow-induced vibration problem is noted in the design stage, the engineer has different options to eliminate the detrimental vibration. Unfortunately, in many situations, the problems occur after the components are already in operation; the "fix" usually is very costly. Flow-induced vibration comprises complex and diverse phenomena; subcritical vibration of nuclear fuel assemblies, galloping of transmission lines, flutter of pipes conveying fluid, and whirling

  13. Effect of structural design on traffic-induced building vibrations

    DEFF Research Database (Denmark)

    Persson, Peter; Andersen, Lars Vabbersgaard; Persson, Kent

    2017-01-01

    Population growth and urbanization results in densified cities, where new buildings are being built closer to existing vibration sources such as road-, tram- and rail traffic. In addition, new transportation systems are constructed closer to existing buildings. Potential disturbing vibrations...... are one issue to consider in planning urban environment and densification of cities. Vibrations can be disturbing for humans but also for sensitive equipment in, for example, hospitals. In determining the risk for disturbing vibrations, the distance between the source and the receiver, the ground...... properties, and type and size of the building are governing factors. In the paper, a study is presented aiming at investigating the influence of various parameters of the building's structural design on vibration levels in the structure caused by ground surface loads, e.g. traffic. Parameters studied...

  14. The Utilization of Low Frequency Raman Spectra of Gases for the Study of Molecules with Large Amplitude Vibration

    Institute of Scientific and Technical Information of China (English)

    James R. Durig; Sarah Xiao-hua Zhou; Joshua Klaassen; Arindam Ganguly

    2009-01-01

    The utilization of the Raman spectra of the low frequency bending mode for three quasi-linear molecules, disiloxane, (SiH3)2 O; methylisocyanate, CH3NCO; and dimethy lisocyanate, (CH3)2SiHNCO for observing the low frequency anharmonic bending vibration is demonstrated which is superior to the corresponding far infrared spectra. From the observed frequencies from the Raman spectra the potential function governing the heavy atom motion to linearity has been obtained from which the barrier has been determined. These experimental values are compared to the ab ini-tio predicted values. Also low frequency Raman spectra of the ring puckering vibration of chlorocy-clobutane, c-C4H7Cl, bromocyclobutane, c-C4H7Br, and aminocyclobutane, c-C4H7NH2, have been utilized to obtain the potential function governing the ring inversion for these molecules. The deter-mined barriers to planarity are compared to those obtained from MP2 (full) ab initio and density functional theory B3LYP calculations by utilizing a variety of basis sets. For all of these studies it is shown that the Raman spectra are superior to the infrared spectra for determining the frequencies of the excited state transitions.

  15. Structural Characteristics of Rotate Vector Reducer Free Vibration

    Directory of Open Access Journals (Sweden)

    Chuan Chen

    2017-01-01

    Full Text Available For RV reducer widely used in robots, vibration significantly affects its performance. A lumped parameter model is developed to investigate free vibration characteristics without and with gyroscopic effects. The dynamic model considers key factors affecting vibration such as involute and cycloid gear mesh stiffness, crankshaft bending stiffness, and bearing stiffness. For both nongyroscopic and gyroscopic systems, free vibrations are examined and compared with each other. Results reveal the specific structure of vibration modes for both systems, which results from symmetry structure of RV reducer. According to vibration of the central components, vibration modes of two systems can be classified into three types, rotational, translational, and planetary component modes. Different from nongyroscopic system, the eigenvalues with gyroscopic effects are complex-valued and speed-dependent. The eigenvalue for a range of carrier speeds is obtained by numerical simulation. Divergence and flutter instability is observed at speeds adjacent to critical speeds. Furthermore, the work studies effects of key factors, which include crankshaft eccentricity and the number of pins, on eigenvalues. Finally, experiment is performed to verify the effectiveness of the dynamic model. The research of this paper is helpful for the analysis on free vibration and dynamic design of RV reducer.

  16. Vibration Antiresonance Design for a Spacecraft Multifunctional Structure

    Directory of Open Access Journals (Sweden)

    Dong-Xu Li

    2017-01-01

    Full Text Available Spacecraft must withstand rigorous mechanical environment experiences such as acceleration, noise, vibration, and shock during the process of launching, satellite-vehicle separation, and so on. In this paper, a new spacecraft multifunctional structure concept designed by us is introduced. The multifunctional structure has the functions of not only load bearing, but also vibration reduction, energy source, thermal control, and so on, and we adopt a series of viscoelastic parts as connections between substructures. Especially in this paper, a vibration antiresonance design method is proposed to realize the vibration reduction. The complex zero-point equations of the vibration system are firstly established, and then the vibration antiresonance design for the system is achieved. For solving the difficulties due to viscoelastic characteristics of the connecting parts, we present the determining formulas to obtain the structural parameters, so that the complex zero-point equations can be satisfied. Numerical simulation and ground experiment demonstrate the correctness and effectiveness of the proposed method. This method can solve the structural vibration control problem under the function constraints of load bearing and energy supplying and will expand the performance of spacecraft functional modules.

  17. Approaches for reducing structural vibration of the carbody railway vehicles

    Directory of Open Access Journals (Sweden)

    Dumitriu Mădălina

    2017-01-01

    Full Text Available Reducing the weight of the railway vehicles stands as a decisive rule in their design, entailed by higher velocities, the need to consume less energy and lower the manufacturing costs, along with the maximization of the use of loads on the axle. Once complied with this rule, the vehicle flexibility increases and leads to an easy excitation of the structural vibrations in the carbody, with an impact upon the ride comfort in the railway vehicle. For a better ride comfort in lightweight railway vehicles, both vibration isolation approaches and structural damping approaches have been introduced. The paper herein submits a brief review of the main structural damping approaches aiming to reduce the amplitude in the carbody structural vibrations, based on the use of the piezoelectric elements in passive control schemes. The paper outcomes show the potential of the presented methods concerning the reduction of the flexible vibrations in the carbody and the ride comfort improvement.

  18. Structural dynamics and vibration 1995. PD-Volume 70

    International Nuclear Information System (INIS)

    Ovunc, B.A.; Esat, I.I.; Sabir, A.B.; Karadag, V.

    1995-01-01

    The themes of this symposium focused on: dynamic responses to temperature cycles and wind excitation; the influence of the hydraulic feedback on stability; structural reliability; vibratory stress relief; fault detection by signal processing; dynamic contact in mechanisms; vibration of thick flexible mechanisms; higher order mechanisms in flexible mechanisms; natural circular frequencies by finite element method; elastic buckling, stability, and vibration of linear and nonlinear structures; buckling of stiffened plates and rings; mixed variable optimization; vibration optimization; and optimization in a constrained space. Separate abstracts were prepared for 20 papers in this book

  19. Vibration Antiresonance Design for a Spacecraft Multifunctional Structure

    OpenAIRE

    Li, Dong-Xu; Liu, Wang; Hao, Dong

    2017-01-01

    Spacecraft must withstand rigorous mechanical environment experiences such as acceleration, noise, vibration, and shock during the process of launching, satellite-vehicle separation, and so on. In this paper, a new spacecraft multifunctional structure concept designed by us is introduced. The multifunctional structure has the functions of not only load bearing, but also vibration reduction, energy source, thermal control, and so on, and we adopt a series of viscoelastic parts as connections b...

  20. Vibrational spectra and normal coordinate analysis on structure of ...

    Indian Academy of Sciences (India)

    as high as 840 cm−1. For simple organic chlorine compounds, C–Cl absorptions are in the region 750–700 cm−1 whereas .... Ph.D. Thesis (Bharathidasan University, Tiruchirappalli, Tamil Nadu, India, 1997). [26] S Xavier Jesu Raja, A William ...

  1. Vibrational, X-ray absorption, and Mössbauer spectra of sulfate minerals from the weathered massive sulfide deposit at Iron Mountain, California

    Science.gov (United States)

    Majzlan, Juraj; Alpers, Charles N.; Bender Koch, Christian; McCleskey, R. Blaine; Myneni, Satish B.C.; Neil, John M.

    2014-01-01

    The Iron Mountain Mine Superfund site in California is a prime example of an acid mine drainage (AMD) system with well developed assemblages of sulfate minerals typical for such settings. Here we present and discuss the vibrational (infrared), X-ray absorption, and Mössbauer spectra of a number of these phases, augmented by spectra of a few synthetic sulfates related to the AMD phases. The minerals and related phases studied in this work are (in order of increasing Fe2O3/FeO): szomolnokite, rozenite, siderotil, halotrichite, römerite, voltaite, copiapite, monoclinic Fe2(SO4)3, Fe2(SO4)3·5H2O, kornelite, coquimbite, Fe(SO4)(OH), jarosite and rhomboclase. Fourier transform infrared spectra in the region 750–4000 cm−1 are presented for all studied phases. Position of the FTIR bands is discussed in terms of the vibrations of sulfate ions, hydroxyl groups, and water molecules. Sulfur K-edge X-ray absorption near-edge structure (XANES) spectra were collected for selected samples. The feature of greatest interest is a series of weak pre-edge peaks whose position is determined by the number of bridging oxygen atoms between Fe3+ octahedra and sulfate tetrahedra. Mössbauer spectra of selected samples were obtained at room temperature and 80 K for ferric minerals jarosite and rhomboclase and mixed ferric–ferrous minerals römerite, voltaite, and copiapite. Values of Fe2+/[Fe2+ + Fe3+] determined by Mössbauer spectroscopy agree well with those determined by wet chemical analysis. The data presented here can be used as standards in spectroscopic work where spectra of well-characterized compounds are required to identify complex mixtures of minerals and related phases.

  2. Input Shaping to Reduce Solar Array Structural Vibrations

    Science.gov (United States)

    Doherty, Michael J.; Tolson, Robert J.

    1998-01-01

    Structural vibrations induced by actuators can be minimized using input shaping. Input shaping is a feedforward method in which actuator commands are convolved with shaping functions to yield a shaped set of commands. These commands are designed to perform the maneuver while minimizing the residual structural vibration. In this report, input shaping is extended to stepper motor actuators. As a demonstration, an input-shaping technique based on pole-zero cancellation was used to modify the Solar Array Drive Assembly (SADA) actuator commands for the Lewis satellite. A series of impulses were calculated as the ideal SADA output for vibration control. These impulses were then discretized for use by the SADA stepper motor actuator and simulated actuator outputs were used to calculate the structural response. The effectiveness of input shaping is limited by the accuracy of the knowledge of the modal frequencies. Assuming perfect knowledge resulted in significant vibration reduction. Errors of 10% in the modal frequencies caused notably higher levels of vibration. Controller robustness was improved by incorporating additional zeros in the shaping function. The additional zeros did not require increased performance from the actuator. Despite the identification errors, the resulting feedforward controller reduced residual vibrations to the level of the exactly modeled input shaper and well below the baseline cases. These results could be easily applied to many other vibration-sensitive applications involving stepper motor actuators.

  3. Two-phase flow induced parametric vibrations in structural systems

    International Nuclear Information System (INIS)

    Hara, Fumio

    1980-01-01

    This paper is divided into two parts concerning piping systems and a nuclear fuel pin system. The significant experimental results concerning the random vibration induced in an L-shaped pipe by air-water two-phase flow and the theoretical analysis of the vibration are described in the first part. It was clarified for the first time that the parametric excitation due to the periodic changes of system mass, centrifugal force and Coriolis force was the mechanism of exciting the vibration. Moreover, the experimental and theoretical analyses of the mechanism of exciting vibration by air-water two-phase flow in a straight, horizontal pipe were carried out, and the first natural frequency of the piping system was strongly related to the dominant frequency of void signals. The experimental results on the vibration of a nuclear fuel pin model in parallel air-water two-phase flow are reported in the latter part. The relations between vibrational strain variance and two-phase flow velocity or pressure fluctuation, and the frequency characteristics of vibrational strain variance were obtained. The theoretical analysis of the dynamic interaction between air-water two-phase flow and a fuel pin structure, and the vibrational instability of fuel pins in alternate air and water slugs or in large bubble flow are also reported. (Kako, I.)

  4. Structural and vibrational properties of oxcarbazepine, an anticonvulsant substance by using DFT and SCRF calculations

    Science.gov (United States)

    Ladetto, María F.; Márquez, María B.; Brandán, Silvia A.

    2014-10-01

    In this work, we have presented a structural and vibrational study on the properties in gas and aqueous solution phases of oxcarbazepine, a polymorphic anticonvulsant substance, combining the available IR and Raman spectra with Density Functional Theory (DFT) calculations. Two stable C1 and C2 forms for the title molecule were theoretically determined by using the hybrid B3LYP/6-31G* method. The integral equation formalism variant polarised continuum model (IEFPCM) was employed to study the solvent effects by means of the self-consistent reaction field (SCRF) method. The vibrational spectra for the two forms of oxcarbazepine were completely assigned together with two dimeric species also observed in the solid phase. The presences of the two C1 and C2 forms together with the two dimeric species are supported by the IR and Raman bands between 1424 and 125 cm-1. Here, the properties for both forms of oxcarbazepine are compared and discussed.

  5. Response spectra for differential motion of structures supports during earthquakes in Egypt

    Directory of Open Access Journals (Sweden)

    Mohamed I.S. Elmasry

    2012-12-01

    Full Text Available Differential motions of ground supports of stiff structures with large plan dimensions and separate foundations under earthquakes were studied by researchers during the last few decades. Such a type of structural response was previously underestimated. The importance of studying such a response comes up from the fact that usually the structures affected are of strategic importance such as bridges. During their expected life, structures may experience vibrations excited by ground waves of short wavelengths during near-source earthquakes, or during amplified earthquake signals, during explosions, or during vibrations induced from nearby strong vibration sources. This is the case when the differential motion of supports becomes considerable. This paper aims to review the effects of seismic signal variations along the structures dimensions with emphasis on Egypt as a case study. The paper shows some patterns of the damage imposed by such differential motion. A replication of the differential motion in the longitudinal direction is applied on a frame bridge model. The resulting straining actions show the necessity for considering the differential motion of supports in the design of special structures in Egypt. Finally, response spectra for the differential motion of supports, based on the available data from previous earthquakes in Egypt, is derived and proposed for designers to include in the design procedure when accounting for such type of structural response, and especially in long-span bridges.

  6. Vibrational spectra of nanowires measured using laser doppler vibrometry and STM studies of epitaxial graphene : an LDRD fellowship report.

    Energy Technology Data Exchange (ETDEWEB)

    Biedermann, Laura Butler

    2009-09-01

    A few of the many applications for nanowires are high-aspect ratio conductive atomic force microscope (AFM) cantilever tips, force and mass sensors, and high-frequency resonators. Reliable estimates for the elastic modulus of nanowires and the quality factor of their oscillations are of interest to help enable these applications. Furthermore, a real-time, non-destructive technique to measure the vibrational spectra of nanowires will help enable sensor applications based on nanowires and the use of nanowires as AFM cantilevers (rather than as tips for AFM cantilevers). Laser Doppler vibrometry is used to measure the vibration spectra of individual cantilevered nanowires, specifically multiwalled carbon nanotubes (MWNTs) and silver gallium nanoneedles. Since the entire vibration spectrum is measured with high frequency resolution (100 Hz for a 10 MHz frequency scan), the resonant frequencies and quality factors of the nanowires are accurately determined. Using Euler-Bernoulli beam theory, the elastic modulus and spring constant can be calculated from the resonance frequencies of the oscillation spectrum and the dimensions of the nanowires, which are obtained from parallel SEM studies. Because the diameters of the nanowires studied are smaller than the wavelength of the vibrometer's laser, Mie scattering is used to estimate the lower diameter limit for nanowires whose vibration can be measured in this way. The techniques developed in this thesis can be used to measure the vibrational spectra of any suspended nanowire with high frequency resolution Two different nanowires were measured - MWNTs and Ag{sub 2}Ga nanoneedles. Measurements of the thermal vibration spectra of MWNTs under ambient conditions showed that the elastic modulus, E, of plasma-enhanced chemical vapor deposition (PECVD) MWNTs is 37 {+-} 26 GPa, well within the range of E previously reported for CVD-grown MWNTs. Since the Ag{sub 2}Ga nanoneedles have a greater optical scattering efficiency than

  7. Isotopically decoupled vibrational spectra and proton exchange rates for crystalline NH3 and ammonia hydrate

    Science.gov (United States)

    Thornton, Cynthia; Khatkale, M. S.; Devlin, J. Paul

    1981-12-01

    Codeposits of NH3 with ND3 or D2O have been prepared at liquid nitrogen temperatures in the absence of proton exchange. Vibrational data for the anhydrous cubic crystalline ammonia, containing isolated NH3 or ND3, confirm that, relative to water ice, intermolecular coupling in ammonia ice exerts a relatively minor influence on the infrared and Raman spectra. Nevertheless, sizeable decoupling shifts, particularly for ν1, have been observed and attributed to a combination of factors including correlation field and Fermi resonance effects. The Raman polarization data has also affirmed long standing assignments of ν1 and ν3 for ammonia ice. Warming of the ammonia thin films resulted in limited isotopic scrambling at 130 K, apparently possible only through the agency of trace concentrations of water. The vibrational coupling pattern for the resultant NHD2 and NH2D molecules suggest that proton (deuteron) migration away from the exchange centers is impossible at temperatures up to 150 K. By contrast, isotopic scrambling was rapid and complete at 140 K for amorphous ammonia hydrate films (˜35% NH3, ˜65% D2O) which were also prepared without exchange at ˜90 K. The proton (deuteron) exchange rate is much greater for the amorphous ammonia hydrate at 140 K than for pure water ice. Such exchange requires both ion-pair defect formation and proton mobility. Since the NH3 suppresses the H3O+ concentration via formation of NH+4, a suppression the likes of which has been shown to stop proton exchange in water ice, the evidence strongly suggests that NH4+ in ammonia, like H3O+ in water, is an effective proton transfer agent, probably acting through a tunneling mechanism (i.e., H3N+-HṡṡṡNH3→H3NṡṡṡH-N+H3 etc.) to render the proton mobile in the ammonia hydrate. This mobility combined with the greater NH4+ concentration, relative to the H3O+ concentration in H2O ice Ic, results in isotopic scrambling at the reduced temperature.

  8. Determination by vibrational spectra of the strength and the bond length of atoms U and O in uranyl complexes

    International Nuclear Information System (INIS)

    Rodriguez S, A.; Martinez Q, E.

    1996-01-01

    The vibrational spectra of different uranyl compounds were studied. The wave number was related to the harmonic oscillator model and to the mathematical expression of Badger as modified by Jones, to determine the strength and the bond length of atoms U and O in UO 2 2+ . A mathematical simplification develop by us is proposed and its results compared with values obtained by other methods. (Author)

  9. Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices.

    Science.gov (United States)

    Leclerc, Arnaud; Carrington, Tucker

    2014-05-07

    We propose an iterative method for computing vibrational spectra that significantly reduces the memory cost of calculations. It uses a direct product primitive basis, but does not require storing vectors with as many components as there are product basis functions. Wavefunctions are represented in a basis each of whose functions is a sum of products (SOP) and the factorizable structure of the Hamiltonian is exploited. If the factors of the SOP basis functions are properly chosen, wavefunctions are linear combinations of a small number of SOP basis functions. The SOP basis functions are generated using a shifted block power method. The factors are refined with a rank reduction algorithm to cap the number of terms in a SOP basis function. The ideas are tested on a 20-D model Hamiltonian and a realistic CH3CN (12 dimensional) potential. For the 20-D problem, to use a standard direct product iterative approach one would need to store vectors with about 10(20) components and would hence require about 8 × 10(11) GB. With the approach of this paper only 1 GB of memory is necessary. Results for CH3CN agree well with those of a previous calculation on the same potential.

  10. Equilibrium structure and atomic vibrations of Nin clusters

    Science.gov (United States)

    Borisova, Svetlana D.; Rusina, Galina G.

    2017-12-01

    The equilibrium bond lengths and binding energy, second differences in energy and vibrational frequencies of free clusters Nin (2 ≤ n ≤ 20) were calculated with the use of the interaction potential obtained in the tight-binding approximation (TBA). The results show that the minimum vibration frequency plays a significant role in the evaluation of the dynamic stability of the clusters. A nonmonotonic dependence of the minimum vibration frequency of clusters on their size and the extreme values for the number of atoms in a cluster n = 4, 6, 13, and 19 are demonstrated. This result agrees with the theoretical and experimental data on stable structures of small metallic clusters.

  11. Application of the random vibration approach in the seismic analysis of LMFBR structures

    International Nuclear Information System (INIS)

    Preumont, A.

    1988-01-01

    The first part discusses the general topic of the spectral analysis of linear multi-degree-of-freedom structure subjected to a stationary random field. Particular attention is given to structures with non-classical damping and hereditary characteristics. The method is implemented in the computer programme RANDOM. Next, the same concepts are applied to multi-supported structures subjected to a stationary seismic excitation. The method is implemented in the computer programme SEISME. Two related problems are dealt with in the next two chapters: (i) the relation between the input of the random vibration analysis and the traditional ground motion specification for seismic analysis (the Design Response Spectra) and (ii) the application of random vibration techniques to the direct generation of floor response spectra. Finally the problem of extracting information from costly time history analyses is addressed. This study has mainly been concerned with the methodology and the development of appropriate softwares. Some qualitative conclusions have been drawn regarding the expected benefit of the approach. They have been judged promising enough to motivate a benchmark exercise. Specifically, the random vibration approach will be compared to the current approximate methods (response spectrum) and time-history analyses (considered as representative of the true response) for a set of typical structures. The hope is that some of the flaws of the current approximate methods can be removed

  12. Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

    Energy Technology Data Exchange (ETDEWEB)

    Pirali, O.; Gruet, S. [AILES Beamline, Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, 91192 Gif-sur-Yvette cedex (France); Institut des Sciences Moléculaires d’Orsay, UMR8214 CNRS – Université Paris-Sud, Bât. 210, 91405 Orsay cedex (France); Kisiel, Z. [Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Goubet, M. [Laboratoire de Physique des Lasers, Atomes et Molécules, UMR 8523 CNRS - Université Lille 1, Bâtiment P5, F-59655 Villeneuve d’Ascq Cedex (France); Martin-Drumel, M. A.; Cuisset, A.; Hindle, F.; Mouret, G. [Laboratoire de Physico-Chimie de l’Atmosphère, EA-4493, Université du Littoral – Côte d’Opale, 59140 Dunkerque (France)

    2015-03-14

    Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution study of the three lowest vibrational states of quinoline C{sub 9}H{sub 7}N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν{sub 45} and ν{sub 44} vibrational modes (located at about 168 cm{sup −1} and 178 cm{sup −1}, respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations.

  13. Structure-borne sound structural vibrations and sound radiation at audio frequencies

    CERN Document Server

    Cremer, L; Petersson, Björn AT

    2005-01-01

    Structure-Borne Sound"" is a thorough introduction to structural vibrations with emphasis on audio frequencies and the associated radiation of sound. The book presents in-depth discussions of fundamental principles and basic problems, in order to enable the reader to understand and solve his own problems. It includes chapters dealing with measurement and generation of vibrations and sound, various types of structural wave motion, structural damping and its effects, impedances and vibration responses of the important types of structures, as well as with attenuation of vibrations, and sound radi

  14. Influence of soil-structure interaction on floor response spectra

    International Nuclear Information System (INIS)

    Costantino, C.J.; Miller, C.A.; Curreri, J.R.

    1985-01-01

    A study was undertaken to investigate the influence of soil-structure interaction on floor response spectra developed in typical nuclear power plant structures. A horizontal earthquake time history, whose spectra envelops the Reg. Guide 1.60 criteria and is scaled to a 1 g peak acceleration, was used as input to structural models. Two different structural stick models were used, representing typical BWR and PWR facilities. By varying the structural and soil stiffness parameters, a wide range of system behaviors were investigated. Floor response spectra, required to assess equipment qualification, were of primary interest. It was found from a variation of parameter study that the interaction soil parameters, particularly radiation damping, greatly affect the nature of the calculated responses. (orig.)

  15. Influence of soil-structure interaction on floor response spectra

    International Nuclear Information System (INIS)

    Costantino, C.J.; Miller, C.A.; Curreri, J.R.

    1985-01-01

    A study was undertaken to investigate the influence of soil-structure interaction on floor response spectra developed in typical nuclear power plant structures. A horizontal earthquake time history, whose spectra envelops the Regulatory Guide 1.60 criteria and is scaled to a log peak acceleration, was used as input to structural models. Two different structural stick models were used, representing typical BWR and PWR facilities. By varying the structural and soil stiffness parameters, a wide range of system behaviors were investigated. Floor response spectra, required to assess equipment qualification, were of primary interest. It was found from a variation of parameter study that the interaction soil parameters, particularly radiation damping, greatly affect the nature of the calculated responses. 2 refs., 2 figs., 2 tabs

  16. Molecular structure, vibrational spectroscopic studies and natural

    Indian Academy of Sciences (India)

    The entropy of the title compound was also performed at HF using the hybrid functional BLYP and B3LYP with 6-31 G(d,p) as basis set levels of theory. Natural bond orbital (NBO) analysis of the title molecule is also carried out. The theoretical spectrogram for FTIR spectra of the title molecule has been constructed.

  17. RISK ASSESSMENT BY STRUCTURAL ANALYSIS AND VIBRATION MEASUREMENT EQUIPMENT OPERATING AT OIL FACILITIES

    Directory of Open Access Journals (Sweden)

    Marius STAN

    2013-05-01

    Full Text Available Vibration analysis applications in operation is one of the diagnostic methods ofoperation of the facility. Analysis of these types of failures indicated the existence of specificfeatures prints and related equipment vibration spectra. Modeling and identification of theseparticular aspects in the spectrum of vibration machines help to control the operation of oilfacilities built safely.

  18. RISK ASSESSMENT BY STRUCTURAL ANALYSIS AND VIBRATION MEASUREMENT EQUIPMENT OPERATING AT OIL FACILITIES

    OpenAIRE

    Marius STAN

    2013-01-01

    Vibration analysis applications in operation is one of the diagnostic methods ofoperation of the facility. Analysis of these types of failures indicated the existence of specificfeatures prints and related equipment vibration spectra. Modeling and identification of theseparticular aspects in the spectrum of vibration machines help to control the operation of oilfacilities built safely.

  19. Structure of vibrational and rotational nuclei

    International Nuclear Information System (INIS)

    Otsuka, Takaharu

    1980-01-01

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

  20. FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone

    Science.gov (United States)

    Subramanian, N.; Sundaraganesan, N.; Dereli, Ö.; Türkkan, E.

    2011-12-01

    The purpose of finding conformer among six different possible conformers of 2,5-di-tert-butyl-hydroquinone (DTBHQ), its equilibrium geometry and harmonic wavenumbers were calculated by the B3LYP/6-31G(d,p) method. The infrared and Raman spectra of DTBHQ were recorded in the region 400-4000 cm -1 and 50-3500 cm -1, respectively. In addition, the IR spectra in CCl 4 at various concentrations of DTBHQ are also recorded. The computed vibrational wavenumbers were compared with the IR and Raman experimental data. Computational calculations at B3LYP level with two different basis sets 6-31G(d,p) and 6-311++G(d,p) are also employed in the study of the possible conformer of DTBHQ. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA 4 program. The general agreement between the observed and calculated frequencies was established.

  1. Vibrational dynamics of adsorbed molecules under conditions of photodesorption: Pump-probe SFG spectra of CO/Pt(111)

    Science.gov (United States)

    Fournier, Frédéric; Zheng, Wanquan; Carrez, Serge; Dubost, Henri; Bourguignon, Bernard

    2004-09-01

    Interaction of CO adsorbed on Pt(111) with electrons and phonons is studied experimentally by means of a pump-probe experiment where CO is probed by IR+visible sum frequency generation under a pump laser intensity that allows photodesorption. Vibrational spectra of CO internal stretch are obtained as a function of pump-probe delay. A two-temperature and anharmonic coupling model is used to extract from the spectra the real time variations of CO peak frequency and dephasing time. The main conclusions are the following: (i) The CO stretch is perturbed by two low-frequency modes, assigned to frustrated rotation and frustrated translation. (ii) The frustrated rotation is directly coupled to electrons photoexcited in Pt(111) by the pump laser. (iii) There is no evidence of Pt-CO stretch excitation in the spectra. The implications for the photodesorption dynamics are discussed.

  2. Evaluation of blast-induced vibration effects on structures 1

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jong Rim; Jeon, Gyu Shick; Lee, Dae Soo; Joo, Kwang Ho; Lee, Woong Keon [Korea Electrotechnology Research Inst., Changwon (Korea, Republic of); Ryu, Chang Ha; Chung, So Keul; Lee, Kyung Won; Shin, Hee Soon; Chun, Sun Woo; Park, Yeon Jun; Synn, Joong Ho; Choi, Byung Hee [Korea Inst. of Geology Mining and Materials, Taejon (Korea, Republic of)

    1995-12-31

    Due to the difficulties of obtaining construction site for new plants, following ones are inevitably being built in the site adjacent to existing power plants. Therefore considerable thought has been recently given to the dynamic loading generated by blasting works near the plants to maintain the safety of structures and facilities in power plants. Our own standard for safety level of blast vibration is not prepared yet, and foreign standards have been generally employed without theoretical and experimental verification. Safety-related structures of power plants and facilities have to be protected against the effects of possible hazards due to blast vibration. Earthquakes have been considered a major dynamic design loading as a requirement of plant design, but the effects of blast-induced vibration are not. In order to ensure the safety, rational safe criterion should be established and blast design should be satisfy it, which requires the development of a model for prediction of vibration level through more systematic measurement and analysis. The main objectives of the study are : to provide background data for establishing the rational safe vibration limits, to develop models for prediction of blast vibration level, to establish safe blast design criterion, and to accumulate techniques for field measurements, data acquisition and analysis (author). 80 refs., 347 figs.

  3. Spectroscopic study on deuterated benzenes. I. Microwave spectra and molecular structure in the ground state

    Energy Technology Data Exchange (ETDEWEB)

    Kunishige, Sachi; Katori, Toshiharu; Baba, Masaaki, E-mail: baba@kuchem.kyoto-u.ac.jp [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Nakajima, Masakazu; Endo, Yasuki [Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902 (Japan)

    2015-12-28

    We observed microwave absorption spectra of some deuterated benzenes and accurately determined the rotational constants of all H/D isotopomers in the ground vibrational state. Using synthetic analysis assuming that all bond angles are 120°, the mean bond lengths were obtained to be r{sub 0}(C–C) = 1.3971 Å and r{sub 0}(C–H) = r{sub 0}(C–D) = 1.0805 Å. It has been concluded that the effect of deuterium substitution on the molecular structure is negligibly small and that the mean bond lengths of C–H and C–D are identical unlike small aliphatic hydrocarbons, in which r{sub 0}(C–D) is about 5 mÅ shorter than r{sub 0}(C–H). It is considered that anharmonicity is very small in the C–H stretching vibration of aromatic hydrocarbons.

  4. Floor response spectra of buildings with uncertain structural properties

    International Nuclear Information System (INIS)

    Chen, P.C.

    1975-01-01

    All Category I equipment, such as reactors, vessels, and major piping systems of nuclear power plants, is required to withstand earthquake loadings in order to minimize risk of seismic damage. The equipment is designed by using response spectra of the floor on which the equipment is mounted. The floor response spectra are constructed usually from the floor response time histories which are obtained through a deterministic dynamic analysis. This analysis assumes that all structural parameters, such as mass, stiffness, and damping have been calculated precisely, and that the earthquakes are known. However, structural parameters are usually difficult to determine precisely if the structures are massive and/or irregular, such as nuclear containments and its internal structures with foundation soil incorporated into the analysis. Faced with these uncertainties, it has been the practice to broaden the floor response spectra peaks by +-10 percent of the peak frequencies on the basis of conservatism. This approach is based on engineering judgement and does not have an analytical basis to provide a sufficient level of confidence in using these spectra for equipment design. To insure reliable design, it is necessary to know structural response variations due to variations in structural properties. This consideration leads to the treatment of structural properties as random variables and the use of probabilistic methods to predict structural response more accurately. New results on floor response spectra of buildings with uncertain structural properties obtained by determining the probabilistic dynamic response from the deterministic dynamic response and its standard deviation are presented. The resulting probabilistic floor response spectra are compared with those obtained deterministically, and are shown to provide a more reliable method for determining seismic forces

  5. Structure-dependent vibrational dynamics of Mg(BH 4 ) 2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Dimitrievska, Mirjana; White, James L.; Zhou, Wei; Stavila, Vitalie; Klebanoff, Leonard E.; Udovic, Terrence J.

    2016-01-01

    The structure-dependent vibrational properties of different Mg(BH4)2 polymorphs (..alpha.., ..beta.., ..gamma.., and ..delta.. phases) were investigated with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH4- anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20-80 meV) are associated with the BH4- librational modes. The features in the intermediate energy region (80-120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features in the high-energy region (120-200 meV) correspond to the BH4- symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. This is explained by the differences in the spatial distribution of BH4- anions within various structures. An example of the possible identification of products after the hydrogenation of MgB2, using NVS measurements, is presented. These results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.

  6. Structural health monitoring with a wireless vibration sensor network

    NARCIS (Netherlands)

    Basten, T.G.H.; Sas, P; Schiphorst, F.B.A.; Jonckheere, S.; Moens, D.

    2012-01-01

    Advanced maintenance strategies for infrastructure assets such as bridges or off shore wind turbines require actual and reliable information of the maintenance status. Structural health monitoring based on vibration sensing can help in supplying the input needed for structural health monitoring

  7. Flow-induced vibrations of circular cylindrical structures

    International Nuclear Information System (INIS)

    Chen, S.

    1977-06-01

    The problems of flow-induced vibrations of circular cylindrical structures are reviewed. First, the general method of analysis and classification of structural responses are presented. Then, the presentation is broken up along the lines with stationary fluid, parallel flow, and cross flow. Finally, design considerations and future research needs are pointed out. 234 references

  8. Vibrational Spectra of β″-Type BEDT-TTF Salts: Relationship between Conducting Property, Time-Averaged Site Charge and Inter-Molecular Distance

    Directory of Open Access Journals (Sweden)

    Takashi Yamamoto

    2012-07-01

    Full Text Available The relationship between the conducting behavior and the degree of charge fluctuation in the β″-type BEDT-TTF salts is reviewed from the standpoints of vibrational spectroscopy and crystal structure. A group of β″-type ET salts demonstrates the best model compounds for achieving the above relationship because the two-dimensional structure is simple and great diversity in conducting behavior is realized under ambient pressure. After describing the requirement for the model compound, the methodology for analyzing the results of the vibrational spectra is presented. Vibrational spectroscopy provides the time-averaged molecular charge, the charge distribution in the two-dimensional layer, and the inter-molecular interactions, etc. The experimental results applied to 2/3-filled and 3/4-filled β″-type ET salts are reported. These experimental results suggest that the conducting property, the difference in the time-averaged molecular charges between the ionic and neutral-like sites, the alternation in the inter-molecular distances and the energy levels in the charge distributions are relevant to one another. The difference in the time-averaged molecular charges, ∆ρ, is a useful criterion for indicating conducting behavior. All superconductors presented in this review are characterized as small but finite ∆ρ.

  9. Active control of noise radiation from vibrating structures

    DEFF Research Database (Denmark)

    Mørkholt, Jakob

    developed, based on the theory of radiation filters for estimating the sound radiation from multimodal vibrations. This model has then been used in simulations of optimal feedback control, with special emphasis of the stability margins of the optimal control scheme. Two different methods of designing...... optimal and robust discrete-time feedback controllers for active vibration control of multimodal structures have been compared. They have been showed to yield controllers with identical frequency response characteristics, even though they employ completely different methods of numerical solutions...... and result in different representations of the controllers. The Internal Model Control structure combined with optimal filtering is suggested as an alternative to state space optimal control techniques for designing robust optimal controllers for audio frequency vibration control of resonant structures....

  10. Structural and vibrational studies of clean and chemisorbed metal surfaces

    International Nuclear Information System (INIS)

    Jiang, Qing-Tang.

    1992-01-01

    Using Medium Energy Ion Scattering, we have studied the structural and vibrational properties of a number of clean and chemisorbed metal surfaces. The work presented in this thesis is mainly of a fundamental nature. However, it is believed that an atomistic understanding of the forces that affect surface structural and vibrational properties can have a beneficial impact on a large number of areas of applied nature. We find that the surface structure of Cu(001) follows the common trend for metal surfaces, where a small oscillatory relaxation exists beginning with a slight contraction in the top layer. In addition, the surface vibrational amplitude is enhanced (as s usually the case) by ∼80%. A detailed analysis of our data shows an unexpected anisotropy of the vibrational amplitude, such that the out-of-plane vibrational amplitude is 30% smaller than the in-plane vibrational amplitude. The unexpected results may imply a large tensile stress on Cu(001). Upon adsorption of 1/4 of a monolayer of S, a p(2 x 2)-S/Cu(001) surface is created. This submonolayer amount of S atoms makes the surface bulk-like, in which the anisotropy of the surface vibrations is removed and the first interlayer contraction is lifted. By comparing our model to earlier contradictory results on this controversial system. We find excellent agreement with a recent LEED study. The presence of 0.1 monolayer of Ca atoms on the Au(113) surface induces a drastic atomic rearrangements, in which half of the top layer Au atoms are missing and a (1 x 2) symmetry results. In addition, the first interlayer spacing of Au(113) is significantly reduced. Our results are discussed in terms of the energy balance between competing surface electronic charge densities

  11. Photoelectron spectra and electronic structure of some spiroborate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Vovna, V.I.; Tikhonov, S.A.; Lvov, I.B., E-mail: lvov.ib@dvfu.ru; Osmushko, I.S.; Svistunova, I.V.; Shcheka, O.L.

    2014-12-15

    Highlights: • The electronic structure of three spiroborate complexes—boron 1,2-dioxyphenylene β-diketonates has been investigated. • UV and X-ray photoelectron spectra have been interpreted. • DFT calculations have been used for interpretation of spectral bands. • The binding energy of nonequivalent carbon and oxygen atoms were measured. • The structure of X-ray photoelectron spectra of the valence electrons is in good agreement with the energies and composition of Kohn–Sham orbitals. - Abstract: The electronic structure of the valence and core levels of three spiroborate complexes – boron 1,2-dioxyphenylene β-diketonates – has been investigated by methods of UV and X-ray photoelectron spectroscopy and quantum chemical density functional theory. The ionization energy of π- and n-orbitals of the dioxyphenylene fragment and β-diketonate ligand were measured from UV photoelectron spectra. This made it possible to determine the effect of substitution of one or two methyl groups by the phenyl in diketone on the electronic structure of complexes. The binding energy of nonequivalent carbon and oxygen atoms were measured from X-ray photoelectron spectra. The results of calculations of the energy of the valence orbitals of complexes allowed us to refer bands observed in the spectra of the valence electrons to the 2s-type levels of carbon and oxygen.

  12. Large Amplitude Motions in Polyatomic Molecule Spectra: Intramolecular Vibrational Redistribution and Isomerization

    National Research Council Canada - National Science Library

    Field, Robert

    1997-01-01

    Through Stimulated Emission Pumping (SEP) studies of highly excited vibrational levels of the electronic ground state of HCP, the spectroscopic signatures of bond breaking isomer/atom (HCP right arrow HPC...

  13. Experimental and Theoretical Vibrational Spectra of Sideridiol Isolated from Sideritis Species

    Science.gov (United States)

    Kilic, Turgut; Sagir, Züleyha Ozer; Carikci, Sema; Azizoğlu, Akın

    2017-12-01

    Sideridiol ( ent-7α,18β-dihydroxykaur-15-ene) one of the ent-kaurene diterpenoid, is isolated from the genus Sideritis L. belongs to the family of Lamiaceae. The vibrational frequencies of sideridiol in the ground state have been calculated using the Density Functional Theory (DFT) method with the 6-31G( d) and 6 31+G( d, p) basis sets. The calculated vibrational frequencies have been compared with that of obtained experimental IR spectrum.

  14. Robust structural design against self-excited vibrations

    CERN Document Server

    Spelsberg-Korspeter, Gottfried

    2013-01-01

    This book studies methods for a robust design of rotors against self-excited vibrations. The occurrence of self-excited vibrations in engineering applications if often unwanted and in many cases difficult to model. Thinking of complex systems such as machines with many components and mechanical contacts, it is important to have guidelines for design so that the functionality is robust against small imperfections. This book discusses the question on how to design a structure such that unwanted self-excited vibrations do not occur. It shows theoretically and practically that the old design rule to avoid multiple eigenvalues points toward the right direction and have optimized structures accordingly. This extends results for the well-known flutter problem in which equations of motion with constant coefficients occur to the case of a linear conservative system with arbitrary time periodic perturbations.

  15. Structure, vibrations, and hydrogen bond parameters of dibenzotetraaza[14]annulene

    Science.gov (United States)

    Gawinkowski, S.; Eilmes, J.; Waluk, J.

    2010-07-01

    Geometry and vibrational structure of dibenzo[ b, i][1,4,8,11]tetraaza[14]annulene (TAA) have been studied using infrared and Raman spectroscopy combined with quantum-chemical calculations. The assignments were proposed for 106 out of the total of 108 TAA vibrations, based on comparison of the theoretical predictions with the experimental data obtained for the parent molecule and its isotopomer in which the NH protons were replaced by deuterons. Reassignments were suggesteded for the NH stretching and out-of-plane vibrations. The values of the parameters of the intramolecular NH⋯N hydrogen bonds were analysed in comparison with the corresponding data for porphyrin and porphycene, molecules with the same structural motif, a cavity composed of four nitrogen atoms and two inner protons. Both experiment and calculations suggest that the molecule of TAA is not planar and is present in a trans tautomeric form, with the protons located on the opposite nitrogen atoms.

  16. Structural impact response for assessing railway vibration induced on buildings

    Science.gov (United States)

    Kouroussis, Georges; Mouzakis, Harris P.; Vogiatzis, Konstantinos E.

    2018-03-01

    Over the syears, the rapid growth in railway infrastructure has led to numerous environmental challenges. One such significant issue, particularly in urban areas, is ground-borne vibration. A common source of ground-borne vibration is caused by local defects (e.g. rail joints, switches, turnouts, etc.) that generate large amplitude excitations at isolated locations. Modelling these excitation sources is particularly challenging and requires the use of complex and extensive computational efforts. For some situations, the use of experiments and measured data offers a rapid way to estimate the effect of such defects and to evaluate the railway vibration levels using a scoping approach. In this paper, the problem of railway-induced ground vibrations is presented along with experimental studies to assess the ground vibration and ground borne noise levels, with a particular focus on the structural response of sensitive buildings. The behaviour of particular building foundations is evaluated through experimental data collected in Brussels Region, by presenting the expected frequency responses for various types of buildings, taking into account both the soil-structure interaction and the tramway track response. A second study is dedicated to the Athens metro, where transmissibility functions are used to analyse the effect of various Athenian building face to metro network trough comprehensive measurement campaigns. This allows the verification of appropriate vibration mitigation measures. These benchmark applications based on experimental results have been proved to be efficient to treat a complex problem encountered in practice in urban areas, where the urban rail network interacts with important local defects and where the rise of railway ground vibration problems has clearly been identified.

  17. FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone

    Science.gov (United States)

    Mariappan, G.; Sundaraganesan, N.

    2014-04-01

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

  18. The vibrational spectra of N-phenylpyrrole in the gas phase, in argon matrices and in single crystals

    International Nuclear Information System (INIS)

    Schweke, D.; Brauer, B.; Gerber, R.B.; Haas, Y.

    2007-01-01

    The infrared spectrum of N-phenylpyrrole (PP) was measured in the gas phase and in an argon matrix, and the Raman spectrum was obtained in a single crystal. The measured matrix shifts are found to be small: many bands are not split, and the shifts from the gas phase values are less than 1%. Splitting to two sub-bands is observed for some bands, indicating the presence of two major trapping sites, in agreement with previous predictions. The spectra are analyzed with the help of harmonic calculations on the free molecule and on its adduct with one or two argon atoms, and anharmonic frequency calculations on the free molecule. Harmonic frequencies were obtained at the MP2/cc-pVDZ and DFT-B3LYP/cc-pVDZ levels. Anharmonic frequencies were obtained by the correlation-corrected vibrational self-consistent field (CC-VSCF) method with a variant of the PM3 semiempirical electronic structure method, calibrated for much improved spectroscopic accuracy. The potential surfaces used in the CC-VSCF calculation obtained by adjusting standard PM3 surfaces so that they provide harmonic frequencies that are comparable to those obtained at the DFT-B3LYP/cc-pVDZ level. Agreement between the experimental and theoretical results is in general very good, allowing the assignments of most bands. The harmonic frequency calculations of PP-Ar clusters, at the MP2/cc-pVDZ level show that the environment can greatly affect the intensities of some of the transitions, which is in accord with experiment

  19. Vibration Analysis Of Automotive Structures Using Holographic Interferometry

    Science.gov (United States)

    Brown, G. M.; Wales, R. R.

    1983-10-01

    Since 1979, Ford Motor Company has been developing holographic interferometry to supplement more conventional test methods to measure vehicle component vibrations. An Apollo PHK-1 Double Pulse Holographic Laser System was employed to visualize a variety of complex vibration modes, primarily on current production and prototype powertrain components. Design improvements to reduce powertrain response to problem excitations have been deter-mined through pulsed laser holography, and have, in several cases, been put into production in Ford vehicles. Whole-field definition of vibration related deflections provide continuity of information missed by accelerometer/modal analysis techniaues. Certain opera-tional problems, common among pulsed ruby holographic lasers, have reauired ongoing hardware and electronics improvements to minimize system downtime. Real-time, time-averaged and stroboscopic C. W. laser holographic techniques are being developed at Ford to complement the double pulse capabilities and provide rapid identification of modal frequencies and nodal lines for analysis of powertrain structures. Methods for mounting and exciting powertrains to minimize rigid body motions are discussed. Work at Ford will continue toward development of C. W. holographic techniques to provide refined test methodology dedicated to noise and vibration diagnostics with particular emphasis on semi-automated methods for quantifying displacement and relative phase using high resolution digitized video and computers. Continued use of refined pulsed and CW laser holographic interferometry for the analysis of complex structure vibrations seems assured.

  20. Vibration control of active structures an introduction

    CERN Document Server

    Preumont, Andre

    2002-01-01

    This text is an introduction to the dynamics of active structures and to the feedback control of lightly damped flexible structures. The emphasis is placed on basic issues and simple control strategies that work.

  1. Application of high-resolution photoelectron spectroscopy: Vibrational resolved C 1s and O 1s spectra of CO adsorbed on Ni(100)

    Energy Technology Data Exchange (ETDEWEB)

    Foehlisch, A.; Nilsson, A.; Martensson, N. [Uppsala Univ. (Sweden)] [and others

    1997-04-01

    There are various effects which determine the line shape of a core-level electron spectrum. These are due to the finite life-time of the core hole, inelastic scattering of the outgoing photoelectron, electronic shake-up and shake-off processes and vibrational excitations. For free atoms and molecules the different contributions to the observed line shapes can often be well separated. For solids, surfaces and adsorbates the line shapes are in general much broader and it has in the past been assumed that no separation of the various contributions can be made. In the present report the authors will show that this is indeed not the case. Surprisingly, the vibrational fine structure of CO adsorbed on Ni(100) can be resolved in the C 1s and O 1s electron spectra. This was achieved by the combination of highly monochromatized soft X-rays from B18.0 with a high resolution Scienta 200 mm photoelectron spectrometer. X-ray photoelectron spectroscopy (XPS) with tunable excitation energy yields as a core level spectroscopy atomic and site-specific information. The presented measurements allow for a determination of internuclear distances and potential energy curves in corehole ionized adsorbed molecules. The authors analysis of the c(2x2) phase CO/Ni(100) on {open_quotes}top{close_quotes} yielded a vibrational splitting of 217 +/- 2 meV for C 1s ionization. For O 1s ionization a splitting of 173 +/- 8 meV was found.

  2. Sensing site-specific structural characteristics and chirality using vibrational circular dichroism of isotope labeled peptides.

    Science.gov (United States)

    Keiderling, Timothy A

    2017-12-01

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

  3. Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug molecule.

    Science.gov (United States)

    Taşal, Erol; Kumalar, Mustafa

    2012-09-01

    In this work, the experimental and theoretical spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule (abbreviated as 5CMOT) are studied. The molecular geometry and vibrational frequencies are calculated in the ground state of molecule using ab initio Hartree-Fock (HF) and Density Function Theory (DFT) methods with 6-311++G(d,p), 6-31G++(d,p), 6-31G(d,p), 6-31G(d) and 6-31G basis sets. Three staggered stable conformers were observed on the torsional potential energy surfaces. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes calculated. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer. The theoretical results showed an excellent agreement with the experimental values. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. Copyright © 2012 Elsevier B.V. All rights reserved.

  4. Parallel β-sheet vibrational couplings revealed by 2D IR spectroscopy of an isotopically labeled macrocycle: quantitative benchmark for the interpretation of amyloid and protein infrared spectra.

    Science.gov (United States)

    Woys, Ann Marie; Almeida, Aaron M; Wang, Lu; Chiu, Chi-Cheng; McGovern, Michael; de Pablo, Juan J; Skinner, James L; Gellman, Samuel H; Zanni, Martin T

    2012-11-21

    Infrared spectroscopy is playing an important role in the elucidation of amyloid fiber formation, but the coupling models that link spectra to structure are not well tested for parallel β-sheets. Using a synthetic macrocycle that enforces a two stranded parallel β-sheet conformation, we measured the lifetimes and frequency for six combinations of doubly (13)C═(18)O labeled amide I modes using 2D IR spectroscopy. The average vibrational lifetime of the isotope labeled residues was 550 fs. The frequencies of the labels ranged from 1585 to 1595 cm(-1), with the largest frequency shift occurring for in-register amino acids. The 2D IR spectra of the coupled isotope labels were calculated from molecular dynamics simulations of a series of macrocycle structures generated from replica exchange dynamics to fully sample the conformational distribution. The models used to simulate the spectra include through-space coupling, through-bond coupling, and local frequency shifts caused by environment electrostatics and hydrogen bonding. The calculated spectra predict the line widths and frequencies nearly quantitatively. Historically, the characteristic features of β-sheet infrared spectra have been attributed to through-space couplings such as transition dipole coupling. We find that frequency shifts of the local carbonyl groups due to nearest neighbor couplings and environmental factors are more important, while the through-space couplings dictate the spectral intensities. As a result, the characteristic absorption spectra empirically used for decades to assign parallel β-sheet secondary structure arises because of a redistribution of oscillator strength, but the through-space couplings do not themselves dramatically alter the frequency distribution of eigenstates much more than already exists in random coil structures. Moreover, solvent exposed residues have amide I bands with >20 cm(-1) line width. Narrower line widths indicate that the amide I backbone is solvent

  5. Uncertainty Quantification for Monitoring of Civil Structures from Vibration Measurements

    Science.gov (United States)

    Döhler, Michael; Mevel, Laurent

    2014-05-01

    Health Monitoring of civil structures can be performed by detecting changes in the modal parameters of a structure, or more directly in the measured vibration signals. For a continuous monitoring the excitation of a structure is usually ambient, thus unknown and assumed to be noise. Hence, all estimates from the vibration measurements are realizations of random variables with inherent uncertainty due to (unknown) process and measurement noise and finite data length. In this talk, a strategy for quantifying the uncertainties of modal parameter estimates from a subspace-based system identification approach is presented and the importance of uncertainty quantification in monitoring approaches is shown. Furthermore, a damage detection method is presented, which is based on the direct comparison of the measured vibration signals without estimating modal parameters, while taking the statistical uncertainty in the signals correctly into account. The usefulness of both strategies is illustrated on data from a progressive damage action on a prestressed concrete bridge. References E. Carden and P. Fanning. Vibration based condition monitoring: a review. Structural Health Monitoring, 3(4):355-377, 2004. M. Döhler and L. Mevel. Efficient multi-order uncertainty computation for stochastic subspace identification. Mechanical Systems and Signal Processing, 38(2):346-366, 2013. M. Döhler, L. Mevel, and F. Hille. Subspace-based damage detection under changes in the ambient excitation statistics. Mechanical Systems and Signal Processing, 45(1):207-224, 2014.

  6. DFT study of structure, IR and Raman spectra of the fluorescent "Janus" dendron built from cyclotriphosphazene core

    Science.gov (United States)

    Furer, V. L.; Vandyukova, I. I.; Vandyukov, A. E.; Fuchs, S.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

    2011-11-01

    The FTIR and FT-Raman spectra of the zero generation dendron, possessing five fluorescent dansyl terminal groups, cyclotriphosphazene core, and one carbamate function G0v were studied. The structural optimization and normal mode analysis were performed for G0v dendron on the basis of the density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. It was found that dendron molecule G0v has a concave lens structure with slightly non-planar cyclotriphosphazene core. The experimental IR and Raman spectra of G0v dendron were interpreted by means of potential energy distributions. Relying on DFT calculations a complete vibrational assignment is proposed. The frequency of ν(N-H) band in the IR spectrum reveal the presence of H-bonds in the G0v dendron.

  7. Optimal Vibration Control of Civil Engineering Structures

    DEFF Research Database (Denmark)

    Thesbjerg, Leo

    In designing large civil engineering structures, an important consideration is prospective dynamic loadings which may include earthquake ground motion, wind gusts, severe sea states and moving vehicles, rotating and reciprocating machinery and others. successful design of such structures requires...... providing for the safety and integrity of the structure, and in some cases also providing for a measure of comfort for the occupants during such loading which the structure and its occupants must endure. Due to these uncertainties, the civil engineering community has traditionally adopted a very...

  8. Structure, vibrational spectrum, and ring puckering barrier of cyclobutane.

    Science.gov (United States)

    Blake, Thomas A; Xantheas, Sotiris S

    2006-09-07

    We present the results of high level ab initio calculations for the structure, harmonic and anharmonic spectroscopic constants, and ring puckering barrier of cyclobutane (C4H8) in an effort to establish the minimum theoretical requirements needed for their accurate description. We have found that accurate estimates for the barrier between the minimum (D(2d)) and transition state (D(4h)) configurations require both higher levels of electron correlation [MP4, CCSD(T)] and orbital basis sets of quadruple-zeta quality or larger. By performing CCSD(T) calculations with basis sets as large as cc-pV5Z, we were able to obtain, for the first time, a value for the puckering barrier that lies within 10 cm(-1) (or 2%) from experiment, whereas the best previously calculated values were in errors exceeding 40% of experiment. Our best estimate of 498 cm(-1) for the puckering barrier is within 10 cm(-1) of the experimental value proposed originally, but it lies approximately 50 cm(-1) higher than the revisited value, which was obtained more recently using different assumptions regarding the coupling between the various modes. It is therefore suggested that revisiting the analysis of the experimental data might be warranted. Our best computed values (at the CCSD(T)/aug-cc-pVTZ level of theory) for the equilibrium structural parameters of C4H8 are r(C-C) = 1.554 A, r(C-H(alpha)) = 1.093 A, r(C-H(beta)) = 1.091 A, phi(C-C-C) = 88.1 degrees , alpha(H(alpha)-C-H(beta)) = 109.15 degrees , and theta = 29.68 degrees for the puckering angle. We have found that the puckering angle theta is more sensitive to the level of electron correlation than to the size of the basis set for a given method. We furthermore present anharmonic calculations that are based on a second-order perturbative evaluation of rovibrational parameters and their effects on the vibrational spectra and average structure. We have found that the anharmonic calculations predict the experimentally measured fundamental band

  9. Passive and Active Vibration Control of Renewable Energy Structures

    DEFF Research Database (Denmark)

    Zhang, Zili

    The present thesis deals with fundamental researches on passive and active vibration control of renewable energy structures, and provides useful models for practical applications. Effective and robust vibration control methods have been explored for mitigating the lightly damped edgewise blade...... solutions for wave energy point absorbers, in order to maximize the mean absorbed power and to deliver more smooth power to the grid. A novel suboptimal causal control law has been established for controlling the motion of the point absorber, and a new type of point absorber has also been proposed...

  10. Rotational structure of the five lowest frequency fundamental vibrational states of dimethylsulfoxide

    Science.gov (United States)

    Cuisset, Arnaud; Drumel, Marie-Aline Martin; Hindle, Francis; Mouret, Gaël; Sadovskií, Dmitrií A.

    2013-10-01

    We report on the successful extended analysis of the high-frequency (200-700 GHz) part of the gas phase (sub)mm-wave spectra of dimethylsulfoxide (DMSO). The spectrum was recorded at 100 kHz resolution using a solid state subTHz spectrometer. The five lowest energy fundamental vibrational states of DMSO with frequencies below 400 cm-1 were observed as sidebands along with the main 0←0 band. Neglecting the internal rotation of methyls, our rotational Hamiltonian reproduced the spectrum to the subMHz accuracy. We have found that the asymmetric bending state ν23 is the only low frequency fundamental vibrational state with the "anomalous" rotational structure uncovered in Cuisset et al. [1]. dmsomw 2013-09-04 15:03

  11. Equipment response spectra for base-isolated shear beam structures

    International Nuclear Information System (INIS)

    Ahmadi, G.; Su, L.

    1992-01-01

    Equipment response spectra in base-isolated structure under seismic ground excitations are studied. The equipment is treated as a single-degree-of-freedom system attached to a nonuniform elastic beam structural model. Several leading base isolation systems, including the laminated rubber bearing, the resilient-friction base isolator with and without a sliding upper plate, and the EDF system are considered. Deflection and acceleration response spectra for the equipment and the shear beam structure subject to a sinusoidal and the accelerogram of the N00W component of El Centro 1940 earthquake are evaluated. Primary-secondary interaction effects are included in the analysis. Several numerical parametric studies are carried out and the effectiveness of different base isolation systems in protecting the nonstructural components is studied. It is shown that use of properly designed base isolation systems provides considerable protection for secondary systems, as well as, the structure against severe seismic loadings. (orig.)

  12. Structure and spectra of a confined HeH molecule

    International Nuclear Information System (INIS)

    Lo, J M H; Klobukowski, M; Bielinska-Wacz, D; Schreiner, E W S; Diercksen, G H F

    2006-01-01

    The influence of spatial confinement on the structure and spectra of the Rydberg HeH molecule is analysed at the level of the variational full configuration interaction approach. The confining potential is assumed to have cylindrical symmetry, with the symmetry axis of the potential overlapping with the molecular bond. In the direction perpendicular to the axis quadratic dependence of the potential on the electron coordinates is assumed. The influence of the confining potential on the form of the potential energy curves (in particular on the bond lengths), on the electronic spectra and on the ionization due to the confinement is studied in detail

  13. Analytical and Experimental Random Vibration of Nonlinear Aeroelastic Structures.

    Science.gov (United States)

    1987-01-28

    vibrations. In civil engineenng the mechanical and strength eccentricity in the disks. Parameter variations exist in disk properties of the material vary...support. define the loading and resistance strength of the structure. Figure 10 shows the comparison between theoretical and experi- mental natural... dinamics . Sijthoff- Hilton, H H. and Feigen. M. Minimum weight analysis based on structural Noordhoff Co, Netherlands. reliability. J Aerospace Sc, 27

  14. The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Vasilatou, K.; Michaud, J. M.; Baykusheva, D.; Grassi, G.; Merkt, F. [Laboratorium für Physikalische Chemie, ETH Zürich, CH-8093 Zurich (Switzerland)

    2014-08-14

    The cyclopropene radical cation (c-C{sub 3}H{sub 4}{sup +}) is an important but poorly characterized three-membered-ring hydrocarbon. We report on a measurement of the high-resolution photoelectron and photoionization spectra of cyclopropene and several deuterated isotopomers, from which we have determined the rovibrational energy level structure of the X{sup ~+} {sup 2}B{sub 2} ground electronic state of c-C{sub 3}H{sub 4}{sup +} at low energies for the first time. The synthesis of the partially deuterated isotopomers always resulted in mixtures of several isotopomers, differing in their number of D atoms and in the location of these atoms, so that the photoelectron spectra of deuterated samples are superpositions of the spectra of several isotopomers. The rotationally resolved spectra indicate a C{sub 2v}-symmetric R{sub 0} structure for the ground electronic state of c-C{sub 3}H{sub 4}{sup +}. Two vibrational modes of c-C{sub 3}H{sub 4}{sup +} are found to have vibrational wave numbers below 300 cm{sup −1}, which is surprising for such a small cyclic hydrocarbon. The analysis of the isotopic shifts of the vibrational levels enabled the assignment of the lowest-frequency mode (fundamental wave number of ≈110 cm{sup −1} in c-C{sub 3}H{sub 4}{sup +}) to the CH{sub 2} torsional mode (ν{sub 8}{sup +}, A{sub 2} symmetry) and of the second-lowest-frequency mode (≈210 cm{sup −1} in c-C{sub 3}H{sub 4}{sup +}) to a mode combining a CH out-of-plane with a CH{sub 2} rocking motion (ν{sub 15}{sup +}, B{sub 2} symmetry). The potential energy along the CH{sub 2} torsional coordinate is flat near the equilibrium structure and leads to a pronounced anharmonicity.

  15. First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa

    International Nuclear Information System (INIS)

    Liu Lei; Lv Chao-Jia; Yi Li; Liu Hong; Du Jian-Guo; Zhuang Chun-Qiang

    2015-01-01

    The crystal structure and Raman spectra of quartz are calculated by using first-principles method in a pressure range from 0 to 5 GPa. The results show that the lattice constants (a, c, and V) decrease with increasing pressure and the a-axis is more compressible than the c axis. The Si–O bond distance decreases with increasing pressure, which is in contrast to experimental results reported by Hazen et al. [Hazen R M, Finger L W, Hemley R J and Mao H K 1989 Solid State Communications 725 507–511], and Glinnemann et al. [Glinnemann J, King H E Jr, Schulz H, Hahn T, La Placa S J and Dacol F 1992 Z. Kristallogr. 198 177–212]. The most striking changes are of inter-tetrahedral O–O distances and Si–O–Si angles. The volume of the tetrahedron decreased by 0.9% (from 0 to 5 GPa), which suggests that it is relatively rigid. Vibrational models of the quartz modes are identified by visualizing the associated atomic motions. Raman vibrations are mainly controlled by the deformation of the tetrahedron and the changes in the Si–O–Si bonds. Vibrational directions and intensities of atoms in all Raman modes just show little deviations when pressure increases from 0 to 5 GPa. The pressure derivatives (dν i /dP) of the 12 Raman frequencies are obtained at 0 GPa–5 GPa. The calculated results show that first-principles methods can well describe the high-pressure structural properties and Raman spectra of quartz. The combination of first-principles simulations of the Raman frequencies of minerals and Raman spectroscopy experiments is a useful tool for exploring the stress conditions within the Earth. (paper)

  16. Vibrational analysis of various irotopes of L-alanyl-L-alanine in aqueous solution: Vibrational Absorption (VA), Vibrational Circular Dichroism (VCD), Raman and Raman Optical Activity (ROA) Spectra

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.; Nieminen, R.M.; Knapp-Mohammady, M.

    2003-01-01

    . DFT Becke3LYP/6-31G* theory has been used to determine the geometry, Hessian, atomic polar tensors (APT), and atomic axial tensors (AAT), and the electric dipole-electric dipole polarizability derivatives (EDEDPD), which are required for us to simulate the VA, VCD, and Raman spectra. The electric...

  17. Influence of weak vibrational-electronic couplings on 2D electronic spectra and inter-site coherence in weakly coupled photosynthetic complexes

    Energy Technology Data Exchange (ETDEWEB)

    Monahan, Daniele M.; Whaley-Mayda, Lukas; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States); Ishizaki, Akihito [Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8585 (Japan)

    2015-08-14

    Coherence oscillations measured in two-dimensional (2D) electronic spectra of pigment-protein complexes may have electronic, vibrational, or mixed-character vibronic origins, which depend on the degree of electronic-vibrational mixing. Oscillations from intrapigment vibrations can obscure the inter-site coherence lifetime of interest in elucidating the mechanisms of energy transfer in photosynthetic light-harvesting. Huang-Rhys factors (S) for low-frequency vibrations in Chlorophyll and Bacteriochlorophyll are quite small (S ≤ 0.05), so it is often assumed that these vibrations influence neither 2D spectra nor inter-site coherence dynamics. In this work, we explore the influence of S within this range on the oscillatory signatures in simulated 2D spectra of a pigment heterodimer. To visualize the inter-site coherence dynamics underlying the 2D spectra, we introduce a formalism which we call the “site-probe response.” By comparing the calculated 2D spectra with the site-probe response, we show that an on-resonance vibration with Huang-Rhys factor as small as S = 0.005 and the most strongly coupled off-resonance vibrations (S = 0.05) give rise to long-lived, purely vibrational coherences at 77 K. We moreover calculate the correlation between optical pump interactions and subsequent entanglement between sites, as measured by the concurrence. At 77 K, greater long-lived inter-site coherence and entanglement appear with increasing S. This dependence all but vanishes at physiological temperature, as environmentally induced fluctuations destroy the vibronic mixing.

  18. Statistical techniques for the identification of reactor component structural vibrations

    International Nuclear Information System (INIS)

    Kemeny, L.G.

    1975-01-01

    The identification, on-line and in near real-time, of the vibration frequencies, modes and amplitudes of selected key reactor structural components and the visual monitoring of these phenomena by nuclear power plant operating staff will serve to further the safety and control philosophy of nuclear systems and lead to design optimisation. The School of Nuclear Engineering has developed a data acquisition system for vibration detection and identification. The system is interfaced with the HIFAR research reactor of the Australian Atomic Energy Commission. The reactor serves to simulate noise and vibrational phenomena which might be pertinent in power reactor situations. The data acquisition system consists of a small computer interfaced with a digital correlator and a Fourier transform unit. An incremental tape recorder is utilised as a backing store and as a means of communication with other computers. A small analogue computer and an analogue statistical analyzer can be used in the pre and post computational analysis of signals which are received from neutron and gamma detectors, thermocouples, accelerometers, hydrophones and strain gauges. Investigations carried out to date include a study of the role of local and global pressure fields due to turbulence in coolant flow and pump impeller induced perturbations on (a) control absorbers, (B) fuel element and (c) coolant external circuit and core tank structure component vibrations. (Auth.)

  19. Wireless sensor networks for active vibration control in automobile structures

    International Nuclear Information System (INIS)

    Mieyeville, Fabien; Navarro, David; Du, Wan; Ichchou, Mohamed; Scorletti, Gérard

    2012-01-01

    Wireless sensor networks (WSNs) are nowadays widely used in monitoring and tracking applications. This paper presents the feasibility of using WSNs in active vibration control strategies. The method employed here involves active-structural acoustic control using piezoelectric sensors distributed on a car structure. This system aims at being merged with a WSN whose head node collects data and processes control laws so as to command piezoelectric actuators wisely placed on the structure. We will study the feasibility of implementing WSNs in active vibration control and introduce a complete design methodology to optimize hardware/software and control law synergy in mechatronic systems. A design space exploration will be conducted so as to identify the best WSN platform and the resulting impact on control. (paper)

  20. Probabilistic structural damage identification based on vibration data

    International Nuclear Information System (INIS)

    Hao, H.; Xia, Y.

    2001-01-01

    Vibration-based methods are being rapidly developed and applied to detect structural damage in civil, mechanical and aerospace engineering communities in the last two decades. But uncertainties existing in the structural model and measured vibration data might lead to unreliable results. This paper will present some recent research results to tackle the above mentioned uncertainty problems. By assuming each of the FE model parameters and measured vibration data as a normally distributed random variable, a probabilistic damage detection procedure is developed based on perturbation method and validated by Monte Carlo simulation technique. With this technique, the damage probability of each structural element can be determined. The method developed has been verified by applying it to identify the damages of laboratory tested structures. It was proven that, as compared to the deterministic damage identification method, the present method can not only reduce the possibility of false identification, but also give the identification results in terms of probability. which is deemed more realistic and practical in detecting possible damages in a structure. It has also been found that the modal data included in damage identification analysis have a great influence on the identification results. With a sensitivity study, an optimal measurement set for damage detection is determined. This set includes the optimal measurement locations and the most appropriate modes that should be used in the damage identification analysis. Numerical results indicated that if the optimal set determined in a pre-analysis is used in the damage detection better results will be achieved. (author)

  1. Application of comparative vibrational spectroscopic and mechanistic studies in analysis of fisetin structure.

    Science.gov (United States)

    Dimitrić Marković, Jasmina M; Marković, Zoran S; Milenković, Dejan; Jeremić, Svetlana

    2011-12-01

    This paper addresses experimental and theoretical research in fisetin (2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one) structure by means of experimental IR and Raman spectroscopies and mechanistic calculations. Density Functional Theory calculations, with M05-2X functional and the 6-311+G (2df, p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure, vibrational bands' positions and their intensities. Potential energy distribution (PED) values and the description of the largest vibrational contributions to the normal modes are calculated. The most intense bands appear in the 1650-1500 cm(-1) wavenumber region. This region involves a combination of the CO, C2C3 and C-C stretching vibrational modes. Most of the bands in the 1500-1000 cm(-1) range involve C-C stretching, O-C stretching and in-plane C-C-H, C-O-H, C-C-O and C-C-C bending vibrations of the rings. The region below 1000 cm(-1) is characteristic to the combination of in plane C-C-C-H, H-C-C-H, C-C-C-C, C-C-O-C and out of plane O-C-C-C, C-C-O-C, C-C-C-C torsional modes. The Raman spectra of baicalein and quercetin were used for qualitative comparison with fisetin spectrum and verification of band assignments. The applied detailed vibrational spectral analysis and the assignments of the bands, proposed on the basis of fundamentals, reproduced the experimental results with high degree of accuracy. Copyright © 2011 Elsevier B.V. All rights reserved.

  2. Application of comparative vibrational spectroscopic and mechanistic studies in analysis of fisetin structure

    Science.gov (United States)

    Dimitrić Marković, Jasmina M.; Marković, Zoran S.; Milenković, Dejan; Jeremić, Svetlana

    2011-12-01

    This paper addresses experimental and theoretical research in fisetin (2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one) structure by means of experimental IR and Raman spectroscopies and mechanistic calculations. Density Functional Theory calculations, with M05-2X functional and the 6-311+G (2df, p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure, vibrational bands' positions and their intensities. Potential energy distribution (PED) values and the description of the largest vibrational contributions to the normal modes are calculated. The most intense bands appear in the 1650-1500 cm -1 wavenumber region. This region involves a combination of the C dbnd O, C2 dbnd C3 and C-C stretching vibrational modes. Most of the bands in the 1500-1000 cm -1 range involve C-C stretching, O-C stretching and in-plane C-C-H, C-O-H, C-C-O and C-C-C bending vibrations of the rings. The region below 1000 cm -1 is characteristic to the combination of in plane C-C-C-H, H-C-C-H, C-C-C-C, C-C-O-C and out of plane O-C-C-C, C-C-O-C, C-C-C-C torsional modes. The Raman spectra of baicalein and quercetin were used for qualitative comparison with fisetin spectrum and verification of band assignments. The applied detailed vibrational spectral analysis and the assignments of the bands, proposed on the basis of fundamentals, reproduced the experimental results with high degree of accuracy.

  3. 14th International Conference on Acoustics and Vibration of Mechanical Structures

    CERN Document Server

    Marinca, Vasile

    2018-01-01

    This book is a collection of papers presented at Acoustics and Vibration of Mechanical Structures 2017 – AVMS 2017 – highlighting the current trends and state-of-the-art developments in the field. It covers a broad range of topics, such as noise and vibration control, noise and vibration generation and propagation, the effects of noise and vibration, condition monitoring and vibration testing, modeling, prediction and simulation of noise and vibration, environmental and occupational noise and vibration, noise and vibration attenuators, as well as biomechanics and bioacoustics. The book also presents analytical, numerical and experimental techniques for evaluating linear and non-linear noise and vibration problems (including strong nonlinearity). It is primarily intended for academics, researchers and professionals, as well as PhD students in various fields of the acoustics and vibration of mechanical structures.

  4. INTERPRETATION OF INFRARED VIBRATION-ROTATION SPECTRA OF INTERSTELLAR AND CIRCUMSTELLAR MOLECULES

    International Nuclear Information System (INIS)

    Lacy, John H.

    2013-01-01

    Infrared vibration-rotation lines can be valuable probes of interstellar and circumstellar molecules, especially symmetric molecules, which have no pure rotational transitions. But most such observations have been interpreted with an isothermal absorbing slab model, which leaves out important radiative transfer and molecular excitation effects. A more realistic non-LTE and non-isothermal radiative transfer model has been constructed. The results of this model are in much better agreement with the observations, including cases where lines in one branch of a vibration-rotation band are in absorption and another in emission. In general, conclusions based on the isothermal absorbing slab model can be very misleading, but the assumption of LTE may not lead to such large errors, particularly if the radiation field temperature is close to the gas temperature.

  5. Structural, vibrational and nuclear magnetic resonance investigations of 4-bromoisoquinoline by experimental and theoretical DFT methods.

    Science.gov (United States)

    Arjunan, V; Thillai Govindaraja, S; Jayapraksh, A; Mohan, S

    2013-04-15

    Quantum chemical calculations of energy, structural parameters and vibrational wavenumbers of 4-bromoisoquinoline (4BIQ) were carried out by using B3LYP method using 6-311++G(**), cc-pVTZ and LANL2DZ basis sets. The optimised geometrical parameters obtained by DFT calculations are in good agreement with electron diffraction data. Interpretations of the experimental FTIR and FT-Raman spectra have been reported with the aid of the theoretical wavenumbers. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The thermodynamic parameters have also been computed. Electronic properties of the molecule were discussed through the molecular electrostatic potential surface, HOMO-LUMO energy gap and NBO analysis. To provide precise assignments of (1)H and (13)CNMR spectra, isotropic shielding and chemical shifts were calculated with the Gauge-Invariant Atomic Orbital (GIAO) method. Copyright © 2013 Elsevier B.V. All rights reserved.

  6. Commutator perturbation method in the study of vibrational-rotational spectra of diatomic molecules

    International Nuclear Information System (INIS)

    Matamala-Vasquez, A.; Karwowski, J.

    2000-01-01

    The commutator perturbation method, an algebraic version of the Van Vleck-Primas perturbation method, expressed in terms of ladder operators, has been applied to solving the eigenvalue problem of the Hamiltonian describing the vibrational-rotational motion of a diatomic molecule. The physical model used in this work is based on Dunham's approach. The method facilitates obtaining both energies and eigenvectors in an algebraic way

  7. DNA oligonucleotide-cis-platin Binding: Ab initio interpretation of the vibrational spectra

    Czech Academy of Sciences Publication Activity Database

    Andrushchenko, Valery; Wieser, H.; Bouř, Petr

    2007-01-01

    Roč. 111, č. 39 (2007), s. 9714-9723 ISSN 1089-5639 R&D Projects: GA AV ČR IAA400550702; GA ČR GA202/07/0732 Institutional research plan: CEZ:AV0Z40550506 Keywords : cis - platin * DNA * vibrational spektra * ab initio Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.918, year: 2007

  8. A-VCI: A flexible method to efficiently compute vibrational spectra

    Science.gov (United States)

    Odunlami, Marc; Le Bris, Vincent; Bégué, Didier; Baraille, Isabelle; Coulaud, Olivier

    2017-06-01

    The adaptive vibrational configuration interaction algorithm has been introduced as a new method to efficiently reduce the dimension of the set of basis functions used in a vibrational configuration interaction process. It is based on the construction of nested bases for the discretization of the Hamiltonian operator according to a theoretical criterion that ensures the convergence of the method. In the present work, the Hamiltonian is written as a sum of products of operators. The purpose of this paper is to study the properties and outline the performance details of the main steps of the algorithm. New parameters have been incorporated to increase flexibility, and their influence has been thoroughly investigated. The robustness and reliability of the method are demonstrated for the computation of the vibrational spectrum up to 3000 cm-1 of a widely studied 6-atom molecule (acetonitrile). Our results are compared to the most accurate up to date computation; we also give a new reference calculation for future work on this system. The algorithm has also been applied to a more challenging 7-atom molecule (ethylene oxide). The computed spectrum up to 3200 cm-1 is the most accurate computation that exists today on such systems.

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

    Science.gov (United States)

    Velarde, Luis; Wang, Hong-fei

    2013-08-01

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

  10. Calculations of the electronic levels, spin-Hamiltonian parameters and vibrational spectra for the CrCl{sub 3} layered crystals

    Energy Technology Data Exchange (ETDEWEB)

    Avram, C.N. [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania); Gruia, A.S., E-mail: adigruia@yahoo.com [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania); Brik, M.G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42200 Czestochowa (Poland); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Barb, A.M. [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania)

    2015-12-01

    Calculations of the Cr{sup 3+} energy levels, spin-Hamiltonian parameters and vibrational spectra for the layered CrCl{sub 3} crystals are reported for the first time. The crystal field parameters and the energy level scheme were calculated in the framework of the Exchange Charge Model of crystal field. The spin-Hamiltonian parameters (zero-field splitting parameter D and g-factors) for Cr{sup 3+} ion in CrCl{sub 3} crystals were obtained using two independent techniques: i) semi-empirical crystal field theory and ii) density functional theory (DFT)-based model. In the first approach, the spin-Hamiltonian parameters were calculated from the perturbation theory method and the complete diagonalization (of energy matrix) method. The infrared (IR) and Raman frequencies were calculated for both experimental and fully optimized geometry of the crystal structure, using CRYSTAL09 software. The obtained results are discussed and compared with the experimental available data.

  11. Vibrational spectra of the hydrated carbonate minerals ikaite, monohydrocalcite, lansfordite and nesquehonite

    Science.gov (United States)

    Coleyshaw, Esther E.; Crump, Gregory; Griffith, William P.

    2003-08-01

    The Raman (200-4000 cm -1) and infrared (600-4000 cm -1) spectra of four rare carbonate hydrate minerals are reported. These are naturally occurring and synthetic ikaite CaCO 3 · 6H 2O, and nesquehonite MgCO 3 · 3H 2O; natural monohydrocalcite CaCO 3 · H 2O, and synthetic lansfordite MgCO 3 · 5H 2O. The spectra of synthetic ikaite partially substituted with 2H 2O and also with 13C were measured, as were those of synthetic deuteriated nesquehonite. Spectra of ikaite and lansfordite, both of which decompose at room temperatures, were measured below 0 °C. Assignments of fundamental modes are proposed.

  12. α-spectra hyperfine structure resolution by silicon planar detectors

    International Nuclear Information System (INIS)

    Eremin, V.K.; Verbitskaya, E.M.; Strokan, N.B.; Sukhanov, V.L.; Malyarenko, A.M.

    1986-01-01

    The lines with 13 keV step from the main one is α-spectra of nuclei with an odd number of nucleons take place. Silicon planar detectors n-Si with the operation surface of 10 mm 2 are developed for resolution of this hyperfine structure. The mechanism of losses in detectors for short-range-path particles is analyzed. The results of measurements from detectors with 10 keV resolution are presented

  13. cap alpha. -spectra hyperfine structure resolution by silicon planar detectors

    Energy Technology Data Exchange (ETDEWEB)

    Eremin, V K; Verbitskaya, E M; Strokan, N B; Sukhanov, V L; Malyarenko, A M

    1986-10-01

    The lines with 13 keV step from the main one is ..cap alpha..-spectra of nuclei with an odd number of nucleons take place. Silicon planar detectors n-Si with the operation surface of 10 mm/sup 2/ are developed for resolution of this hyperfine structure. The mechanism of losses in detectors for short-range-path particles is analyzed. The results of measurements from detectors with 10 keV resolution are presented.

  14. Decentralized stabilization of semi-active vibrating structures

    Science.gov (United States)

    Pisarski, Dominik

    2018-02-01

    A novel method of decentralized structural vibration control is presented. The control is assumed to be realized by a semi-active device. The objective is to stabilize a vibrating system with the optimal rates of decrease of the energy. The controller relies on an easily implemented decentralized switched state-feedback control law. It uses a set of communication channels to exchange the state information between the neighboring subcontrollers. The performance of the designed method is validated by means of numerical experiments performed for a double cantilever system equipped with a set of elastomers with controlled viscoelastic properties. In terms of the assumed objectives, the proposed control strategy significantly outperforms the passive damping cases and is competitive with a standard centralized control. The presented methodology can be applied to a class of bilinear control systems concerned with smart structural elements.

  15. Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene III. 3,3-Dimethyl-1-(trimethylsilyl)cyclopropene

    Science.gov (United States)

    De Maré, G. R.; Panchenko, Yu. N.; Abramenkov, A. V.; Baird, M. S.; Tverezovsky, V. V.; Nizovtsev, A. V.; Bolesov, I. G.

    2003-07-01

    The experimental Raman and IR vibrational spectra of 3,3-dimethyl-1-(trimethylsilyl)cyclopropene in the liquid phase were recorded. Total geometry optimisation was carried out at the HF/6-31G* level and the HF/6-31G*//HF/6-31G* force field was computed. This force field was corrected by scale factors determined previously (using Pulay's method) for correction of the HF/6-31G*//HF/6-31G* force fields of 3,3-dimethylbutene-1, 1-methyl-, 1,2-dimethyl-, and 3,3-dimethylcyclopropene. The theoretical vibrational frequencies calculated from the scaled quantum mechanical force field and the theoretical intensities obtained from the quantum mechanical calculation were used to construct predicted spectra and to perform the vibrational analysis of the experimental spectra.

  16. Impact of environmentally induced fluctuations on quantum mechanically mixed electronic and vibrational pigment states in photosynthetic energy transfer and 2D electronic spectra

    Energy Technology Data Exchange (ETDEWEB)

    Fujihashi, Yuta; Ishizaki, Akihito, E-mail: ishizaki@ims.ac.jp [Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8585 (Japan); Fleming, Graham R. [Department of Chemistry, University of California, Berkeley and Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2015-06-07

    Recently, nuclear vibrational contribution signatures in two-dimensional (2D) electronic spectroscopy have attracted considerable interest, in particular as regards interpretation of the oscillatory transients observed in light-harvesting complexes. These transients have dephasing times that persist for much longer than theoretically predicted electronic coherence lifetime. As a plausible explanation for this long-lived spectral beating in 2D electronic spectra, quantum-mechanically mixed electronic and vibrational states (vibronic excitons) were proposed by Christensson et al. [J. Phys. Chem. B 116, 7449 (2012)] and have since been explored. In this work, we address a dimer which produces little beating of electronic origin in the absence of vibronic contributions, and examine the impact of protein-induced fluctuations upon electronic-vibrational quantum mixtures by calculating the electronic energy transfer dynamics and 2D electronic spectra in a numerically accurate manner. It is found that, at cryogenic temperatures, the electronic-vibrational quantum mixtures are rather robust, even under the influence of the fluctuations and despite the small Huang-Rhys factors of the Franck-Condon active vibrational modes. This results in long-lasting beating behavior of vibrational origin in the 2D electronic spectra. At physiological temperatures, however, the fluctuations eradicate the mixing, and hence, the beating in the 2D spectra disappears. Further, it is demonstrated that such electronic-vibrational quantum mixtures do not necessarily play a significant role in electronic energy transfer dynamics, despite contributing to the enhancement of long-lived quantum beating in 2D electronic spectra, contrary to speculations in recent publications.

  17. [Study on crystal growth and vibrational spectra of Yb(x) : KY(1-x) (WO4)2].

    Science.gov (United States)

    Liu, Jing-He; Zhang, Ying; Zhang, Li-Jie; Zeng, Fan-Ming; Wang, Cheng-Wei; Zhang, Xue-Jian

    2008-02-01

    Yb(x) : KY(1-x)W (x = 0.05)and KYbW crystals were grown by TSSG method. Both of the structure and spectral properties were compared. The condition for the crystal growth is: the rotation rate 10-15 r x min(-1), the pulling speed 1-2 d(-1), the growing period 10-15 d, cooling growing speed 0.05-0.1 degrees C x h(-1), and the cooling speed 20 degrees C x h(-1). X-ray powder diffraction analysis was performed for the crystal powder. They belong to beta-KYW structure with low thermal phase. The cell parameters of the two crystals were calculated, and they are respectively a1 = 1.063 nm, b1 = 1.034 nm, c1 = 0.755 nm, beta1 = 130.75 degrees, Z1 = 4 and a2 = 1.061 nm, b2 = 1.029 nm, c2 = 0.749 nm, beta2 = 130.65 degrees and Z2 = 4. The infrared spectrum and Raman spectrum of crystal were measured. The sample of Yb(x) : KY(1-x) W (x = 0.05) had stronger infrared absorption peaks at 925, 891, 840, 777 and 749 cm(-1), which were caused by stretching vibration. The sample of KYW had stronger infrared absorption peaks at 484 and 437 cm(-1) caused by bending vibration. The vibration modes were analysed and vibrational frequencies of vibratory activity was assigned. The two crystals had strong Raman activity. The vibration of WOOW and WOW exists from 200 to 1000 cm(-1).

  18. Ab initio molecular crystal structures, spectra, and phase diagrams.

    Science.gov (United States)

    Hirata, So; Gilliard, Kandis; He, Xiao; Li, Jinjin; Sode, Olaseni

    2014-09-16

    Conspectus Molecular crystals are chemists' solids in the sense that their structures and properties can be understood in terms of those of the constituent molecules merely perturbed by a crystalline environment. They form a large and important class of solids including ices of atmospheric species, drugs, explosives, and even some organic optoelectronic materials and supramolecular assemblies. Recently, surprisingly simple yet extremely efficient, versatile, easily implemented, and systematically accurate electronic structure methods for molecular crystals have been developed. The methods, collectively referred to as the embedded-fragment scheme, divide a crystal into monomers and overlapping dimers and apply modern molecular electronic structure methods and software to these fragments of the crystal that are embedded in a self-consistently determined crystalline electrostatic field. They enable facile applications of accurate but otherwise prohibitively expensive ab initio molecular orbital theories such as Møller-Plesset perturbation and coupled-cluster theories to a broad range of properties of solids such as internal energies, enthalpies, structures, equation of state, phonon dispersion curves and density of states, infrared and Raman spectra (including band intensities and sometimes anharmonic effects), inelastic neutron scattering spectra, heat capacities, Gibbs energies, and phase diagrams, while accounting for many-body electrostatic (namely, induction or polarization) effects as well as two-body exchange and dispersion interactions from first principles. They can fundamentally alter the role of computing in the studies of molecular crystals in the same way ab initio molecular orbital theories have transformed research practices in gas-phase physical chemistry and synthetic chemistry in the last half century. In this Account, after a brief summary of formalisms and algorithms, we discuss applications of these methods performed in our group as compelling

  19. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

    Science.gov (United States)

    Sumner, Isaiah; Iyengar, Srinivasan S

    2007-10-18

    We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

  20. Flow induced vibrational excitation of nuclear reactor structures

    International Nuclear Information System (INIS)

    Gibert, R.J.

    1979-01-01

    The pressure fluctuations generated by disturbed flows, encountered in nuclear reactors induce vibrations in the structures. In order to make forecastings for these vibrational levels, it is necessary to know the characteristics of the random pressure fluctuations induced in the walls by the main flow peculiarities of the circuits. This knowledge is essentially provided by experimentation which shows that most of the energy from these fluctuations is in the low frequency area. It is also necessary to determine the transfer functions of the fluid-structure coupled system. Given the frequency range of the excitations, a calculation of the characteristics of the first eigenmodes is generally sufficient. This calculation is carried out by finite element codes, the modal dampings being assessed separately. In this paper, emphasis is placed mainly on the analysis of the sources of excitation due to flow peculiarities. Some examples will also be given of assessments of vibrations in real structures (pipes, reactor internals, etc.) and of comparisons with the experimental results obtained on models or on a site [fr

  1. Vibrating wire apparatus for periodic magnetic structure measurement

    International Nuclear Information System (INIS)

    Temnykh, A.B.

    2003-01-01

    Devices with periodic magnetic structures such as wigglers and undulators are often key elements in synchrotron radiation sources. In applications where the coherence of the emitted radiation is important, magnetic field errors distorting the periodicity of the field can significantly reduce the performance of the devices. Thus, the measurement, localization, and correction of the field errors can be a critical issue. This article presents a new method for magnetic field measurements in periodic magnetic structures. The method uses a vibrating taut wire passing through the magnetic structure, and it involves measurements of the amplitudes and phases of the standing waves excited on the wire by the Lorentz force between an AC current in the wire and the surrounding magnetic field. For certain arrangements of the wire, vibrations in the wire will be excited by only non-periodic magnetic field component, i.e., by the error field. By measuring the phase and amplitude of these waves, one can reconstruct the error field distribution and then correct it. The method was tested on a permanent magnet wiggler with 19.8 cm period and a peak field of ∼7000G. It demonstrated ∼0.6G RMS sensitivity, δB rms /B rms ∼1.2x10 -4 and spatial resolution sufficient to identify poles generating the field error. Good agreement was found between field error measurements obtained with the vibrating wire method and with traditional Hall probe field mapping

  2. On the effects of transforming the vibrational spectra of molecular systems under microwave radiation

    International Nuclear Information System (INIS)

    Serikov, A.A.

    1993-01-01

    This problem is analyzed within the quantum-classical theory of molecular spectra. It is shown that the above-mentioned spectrum transformation could be, in principle, realized in macromolecular systems with strong interaction, and attention is drawn to the resonance character of the effect. (author). 19 refs., 1 fig

  3. Rotational and vibrational synthetic spectra of linear parent molecules in comets

    International Nuclear Information System (INIS)

    Crovisier, J.

    1987-01-01

    We evaluate and model the excitation conditions of linear parent molecules in cometary atmospheres. The model is valid for most linear molecules without electronic angular momentum. It takes into account collisions and infrared excitation. The molecule rotational population distribution is computed as a function of distance to nucleus. The line intensities of the strongest parallel and perpendicular fundamental vibrational bands, as well as the pure rotational lines, can then be evaluated. This model is applied to several candidate parent molecules, for observing conditions corresponding to available or planned instruments, either ground-based or aboard aircrafts, satellites or space probes

  4. Vibrational spectra and thermal rectification in three-dimensional anharmonic lattices

    International Nuclear Information System (INIS)

    Lan Jinghua; Li Baowen

    2007-01-01

    We study thermal rectification in a three-dimensional model consisting of two segments of anharmonic lattices. One segment consists of layers of harmonic oscillator arrays coupled to a substrate potential, which is a three-dimensional Frenkel-Kontorova model, and the other segment is a three-dimensional Fermi-Pasta-Ulam model. We study the vibrational bands of the two lattices analytically and numerically, and find that, by choosing the system parameters properly, the rectification can be as high as a few thousands, which is high enough to be observed in experiment. Possible experiments in nanostructures are discussed

  5. Vibrational Spectra and Density functional calculation of Organic Nonlinear Optic Crystal p-Amino Acetanilide

    Energy Technology Data Exchange (ETDEWEB)

    Saja, D; Joe, I Hubert; Jayakumar, V S [Department of Physics, Mar Ivanios College, Thiruvananthapuram-695015, Kerala (India)

    2006-01-01

    The NIR-FT Raman, FT-IR spectral analysis of potential NLO material P-Amino Acetanilide is carried out by density functional computations. The optimized geometry shows that NH2 and NHCOCH3 groups substituted in para position of phenyl ring are non-planar which predicts maximum conjugation of molecule with donor and acceptor groups. Vibrational analysis reveals that simultaneous IR and Raman activation of the phenyl ring modes also provide evidence for the charge transfer interaction between the donors and the acceptor can make the molecule highly polarized and the intra molecular charge transfer interaction must be responsible for the NLO properties of PAA.

  6. Vibrational Spectra and Density functional calculation of Organic Nonlinear Optic Crystal p-Amino Acetanilide

    International Nuclear Information System (INIS)

    Saja, D; Joe, I Hubert; Jayakumar, V S

    2006-01-01

    The NIR-FT Raman, FT-IR spectral analysis of potential NLO material P-Amino Acetanilide is carried out by density functional computations. The optimized geometry shows that NH2 and NHCOCH3 groups substituted in para position of phenyl ring are non-planar which predicts maximum conjugation of molecule with donor and acceptor groups. Vibrational analysis reveals that simultaneous IR and Raman activation of the phenyl ring modes also provide evidence for the charge transfer interaction between the donors and the acceptor can make the molecule highly polarized and the intra molecular charge transfer interaction must be responsible for the NLO properties of PAA

  7. Conformational Stability, Structural Parameters And Vibrational Assignments of Allantoin

    International Nuclear Information System (INIS)

    Haman, S.

    2008-01-01

    Allantoin 2,5-Dioxo-4-imidazolinyl) urea , the diureide of glyoxylic acid, is a crystallisable oxidation product of uric acid found in allantoic and amniotic fluids, in fetal urine and in many plants. It is a healing, moisturizing, soothing and anti-irritating, keratolytic and non-toxic agent useful in dermatological, cosmetic and veterinary preparation. The optimized geometries and energies of the low-energy conformers of allantoin have been calculated using density functional theory (Daft) method. The calculations were performed with Beck's nonlocal three-parameter hybrid functional in combination with the Lee, Yang, and Parr correlation functional (By-play) using the 6-311++G(d,p) basis set. We calculated the infrared frequencies and intensities of the most stable conformers in order to assist in the assignment of the vibrational bands in the experimental spectrum. The B3LYP/6-311+G(d,p) harmonic force constants were scaled by applying the scaled quantum mechanical force field (SQM) technique. The calculated vibrational spectra were interpreted and band assignments were reported

  8. Vibrational spectra of 1-hydroxy- and 1,4-dihydroxyanthraquinones and their magnesium chelate complexes. I. Isotopic effects of OH/OD and 24Mg/26Mg substitutions

    International Nuclear Information System (INIS)

    Kirszenbaum, Marek

    1977-01-01

    The vibrational spectra of 1-hydroxy- and 1,4-dihydroxyanthraquinones, their deuterated derivatives and their 24 Mg/ 26 Mg chelate complexes are examined in the spectral region 1700-250cm -1 . The study of deuteroxyanthraquinones allow an assignment of the OH/OD group vibrations and show the multiple coupling of the delta OH vibrations with the vCC and delta CH quinonic vibrations. These results lead to a modification of some spectral assignments of magnesium chelate complexe of 1-OH-AQ. The isotopic 24 Mg/ 26 Mg substitution enables the chelate ring vibrations which depend on the motions of the magnesium atom to be observed. The vC=O and vC-O vibrations frequencies of magnesium chelate complexe [Mg(1,4-O 2 -AQ)]sub(n) show an important difference of the chelate ring electronic state in comparison of those of 1,4-(OH) 2 -AQ. The discussion of the infrared and Raman spectra in the Mg-O vibrations region lead to the conclusion that the configuration of oxygens arround the magnesium is tetrahedral [fr

  9. High-pressure Raman study of vibrational spectra in crystalline acetanilide

    Science.gov (United States)

    Sakai, Masamichi; Kuroda, Noritaka; Nishina, Yuichiro

    1993-01-01

    We have studied the effect of pressure on the low-frequency lattice modes and the amide-I (N-CO stretching) vibrational modes in crystalline acetanilide (C6H5NHCOCH3) in the temperature range 80-300 K by means of Raman spectroscopy. The Raman intensity of the 1650-cm-1 band, which appears upon cooling, is enhanced by applying pressure. The energy difference between the amide-I phonon (Ag mode) and the 1650-cm-1 bands does not change appreciably under pressure up to at least 4 GPa. These results are analyzed in terms of the self-trapped model in which a single lattice mode couples with the amide-I excitation by taking into account the effect of pressure on the low-frequency lattice modes and on the dipole-dipole interactions associated with the amide-I vibration. A band is observed at 30 cm-1 below the amide-I phonon band at low temperatures with a pressure above ~2 GPa.

  10. Thermally and vibrationally induced conformational isomerizations, infrared spectra, and photochemistry of gallic acid in low-temperature matrices

    Science.gov (United States)

    Justino, Licínia L. G.; Reva, Igor; Fausto, Rui

    2016-07-01

    Near-infrared (near-IR) narrowband selective vibrational excitation and annealing of gallic acid (3,4,5-trihydroxybenzoic acid) isolated in cryogenic matrices were used to induce interconversions between its most stable conformers. The isomerizations were probed by infrared spectroscopy. An extensive set of quantum chemical calculations, carried out at the DFT(B3LYP)/6-311++G(d,p) level of approximation, was used to undertake a detailed analysis of the ground state potential energy surface of the molecule. This investigation of the molecule conformational space allowed extracting mechanistic insights into the observed annealing- or near-IR-induced isomerization processes. The infrared spectra of the two most stable conformers of gallic acid in N2, Xe, and Ar matrices were fully assigned. Finally, the UV-induced photochemistry of the matrix isolated compound was investigated.

  11. Thermally and vibrationally induced conformational isomerizations, infrared spectra, and photochemistry of gallic acid in low-temperature matrices

    International Nuclear Information System (INIS)

    Justino, Licínia L. G.; Reva, Igor; Fausto, Rui

    2016-01-01

    Near-infrared (near-IR) narrowband selective vibrational excitation and annealing of gallic acid (3,4,5-trihydroxybenzoic acid) isolated in cryogenic matrices were used to induce interconversions between its most stable conformers. The isomerizations were probed by infrared spectroscopy. An extensive set of quantum chemical calculations, carried out at the DFT(B3LYP)/6-311++G(d,p) level of approximation, was used to undertake a detailed analysis of the ground state potential energy surface of the molecule. This investigation of the molecule conformational space allowed extracting mechanistic insights into the observed annealing- or near-IR-induced isomerization processes. The infrared spectra of the two most stable conformers of gallic acid in N 2 , Xe, and Ar matrices were fully assigned. Finally, the UV-induced photochemistry of the matrix isolated compound was investigated.

  12. Thermally and vibrationally induced conformational isomerizations, infrared spectra, and photochemistry of gallic acid in low-temperature matrices

    Energy Technology Data Exchange (ETDEWEB)

    Justino, Licínia L. G., E-mail: liciniaj@ci.uc.pt; Reva, Igor; Fausto, Rui [CQC, Department of Chemistry, University of Coimbra, 3004-535 Coimbra (Portugal)

    2016-07-07

    Near-infrared (near-IR) narrowband selective vibrational excitation and annealing of gallic acid (3,4,5-trihydroxybenzoic acid) isolated in cryogenic matrices were used to induce interconversions between its most stable conformers. The isomerizations were probed by infrared spectroscopy. An extensive set of quantum chemical calculations, carried out at the DFT(B3LYP)/6-311++G(d,p) level of approximation, was used to undertake a detailed analysis of the ground state potential energy surface of the molecule. This investigation of the molecule conformational space allowed extracting mechanistic insights into the observed annealing- or near-IR-induced isomerization processes. The infrared spectra of the two most stable conformers of gallic acid in N{sub 2}, Xe, and Ar matrices were fully assigned. Finally, the UV-induced photochemistry of the matrix isolated compound was investigated.

  13. Optimized geometry, vibration (IR and Raman spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

    Directory of Open Access Journals (Sweden)

    Tamer Ömer

    2016-03-01

    Full Text Available The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT. The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various internal co-ordinates. NBO analysis was performed to demonstrate charge transfer, conjugative interactions and the formation of intramolecular hydrogen bonding interactions within PNAPC. Obtained large dipole moment values showed that PNAPC is a highly polarizable complex, and the charge transfer occurs within PNAPC. Hydrogen bonding and charge transfer interactions were also displayed by small HOMO-LUMO gap and molecular electrostatic potential (MEP surface. The strong evidences that the material can be used as an efficient nonlinear optical (NLO material of PNAPC were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.

  14. QCD's Partner Needed for Mass Spectra and Parton Structure Functions

    International Nuclear Information System (INIS)

    Kim, Y.S.

    2009-01-01

    as in the case of the hydrogen atom, bound-state wave functions are needed to generate hadronic spectra. For this purpose, in 1971, Feynman and his students wrote down a Lorentz-invariant harmonic oscillator equation. This differential equation has one set of solutions satisfying the Lorentz-covariant boundary condition. This covariant set generates Lorentz-invariant mass spectra with their degeneracies. Furthermore, the Lorentz-covariant wave functions allow us to calculate the valence parton distribution by Lorentz-boosting the quark-model wave function from the hadronic rest frame. However, this boosted wave function does not give an accurate parton distribution. The wave function needs QCD corrections to make a contact with the real world. Likewise, QCD needs the wave function as a starting point for calculating the parton structure function. (author)

  15. Ab initio molecular orbital studies of the vibrational spectra of the van der Waals complexes of boron trifluoride with the noble gases.

    Science.gov (United States)

    Ford, Thomas A

    2005-05-01

    The molecular structures, interaction energies, charge transfer properties and vibrational spectra of the van der Waals complexes formed between boron trifluoride and the noble gases neon, argon, krypton and xenon have been computed using second and fourth order Møller-Plesset perturbation theory and the Los Alamos National Laboratory LANL2DZ basis set. The complexes are all symmetric tops, with the noble gas atom acting as a sigma electron donor along the C3 axis of the BF3 molecule. The interaction energies are all vanishingly small, and the amount of charge transferred in each case is of the order of 0.01e. The directions of the wavenumber shifts of the symmetric bending (nu2) and antisymmetric stretching (nu3) modes of the BF3 fragment confirm those determined experimentally, and the shifts are shown to correlate well with the polarizability of the noble gas atom and the inverse sixth power of the intermonomer separation. The nu2 mode is substantially more sensitive to complexation than the nu3 vibration.

  16. Full-scale investigation of wind-induced vibrations of mast-arm traffic signal structures.

    Science.gov (United States)

    2014-08-01

    Because of their inherent : fl : exibility and low damping ratios, cantilevered mast : - : arm : tra : ffi : c signal structures are suscepti : b : le to : wind : - : induced vibrations. : These vibrations : cause stru : ctural stresses and strains t...

  17. Numerical Analysis of Vibrations of Structures under Moving Inertial Load

    CERN Document Server

    Bajer, Czeslaw I

    2012-01-01

    Moving inertial loads are applied to structures in civil engineering, robotics, and mechanical engineering. Some fundamental books exist, as well as thousands of research papers. Well known is the book by L. Frýba, Vibrations of Solids and Structures Under Moving Loads, which describes almost all problems concerning non-inertial loads. This book presents broad description of numerical tools successfully applied to structural dynamic analysis. Physically we deal with non-conservative systems. The discrete approach formulated with the use of the classical finite element method results in elemental matrices, which can be directly added to global structure matrices. A more general approach is carried out with the space-time finite element method. In such a case, a trajectory of the moving concentrated parameter in space and time can be simply defined. We consider structures described by pure hyperbolic differential equations such as strings and structures described by hyperbolic-parabolic differential equations ...

  18. Vibration tests of a 4-story concrete structure

    International Nuclear Information System (INIS)

    Chen, C.K.; Czarnecki, R.M.; Scholl, R.E.

    1976-01-01

    A series of forced vibration tests on a full-scale 4-story reinforced concrete test structure was performed to investigate its dynamic response before, after, and during the time it underwent structural damage. Nondestructive tests were conducted first, exciting four translational modes at force levels within the elastic limit, during which the structure suffered no structural damage. Next, a destructive test excited only the lowest translational mode at high-amplitude destructive levels, during which the structure exhibited inelastic response and suffered major structural damage. Post-destructive tests used force levels similar to the nondestructive tests. The work was in support of the program to develop methods for predicting building response to and damage from underground nuclear explosions

  19. Comparison of different eigensolvers for calculating vibrational spectra using low-rank, sum-of-product basis functions

    Science.gov (United States)

    Leclerc, Arnaud; Thomas, Phillip S.; Carrington, Tucker

    2017-08-01

    Vibrational spectra and wavefunctions of polyatomic molecules can be calculated at low memory cost using low-rank sum-of-product (SOP) decompositions to represent basis functions generated using an iterative eigensolver. Using a SOP tensor format does not determine the iterative eigensolver. The choice of the interative eigensolver is limited by the need to restrict the rank of the SOP basis functions at every stage of the calculation. We have adapted, implemented and compared different reduced-rank algorithms based on standard iterative methods (block-Davidson algorithm, Chebyshev iteration) to calculate vibrational energy levels and wavefunctions of the 12-dimensional acetonitrile molecule. The effect of using low-rank SOP basis functions on the different methods is analysed and the numerical results are compared with those obtained with the reduced rank block power method. Relative merits of the different algorithms are presented, showing that the advantage of using a more sophisticated method, although mitigated by the use of reduced-rank SOP functions, is noticeable in terms of CPU time.

  20. Prediction of Vibration Transmission within Periodic Bar Structures

    DEFF Research Database (Denmark)

    Domadiya, Parthkumar Gandalal; Andersen, Lars Vabbersgaard; Sorokin, Sergey

    2012-01-01

    The present analysis focuses on vibration transmission within semi-infinite bar structure. The bar is consisting of two different materials in a periodic manner. A periodic bar model is generated using two various methods: The Finite Element method (FEM) and a Floquet theory approach. A parameter...... study is carried out regarding the influence of the number of periods at various frequencies within a semi-infinite bar, stop bands are illustrated at certain periodic intervals within the structure. The computations are carried out in frequency domain in the range below 500 Hz. Results from both...

  1. Vibrational spectroscopy and structural analysis of complex uranium compounds (review)

    International Nuclear Information System (INIS)

    Umreiko, D.S.; Nikanovich, M.V.

    1985-01-01

    The paper reports on the combined application of experimental and theoretical methods of vibrational spectroscopy together with low-temperature luminescence data to determine the characteristic features of the formation and structure of complex systems, not only containing ligands directly coordinated to the CA uranium, but also associated with the extraspherical polyatomic electrically charged particles: organic cations. These include uranyl complexes and heterocyclical amines. Studied here were compounds of tetra-halouranylates with pyridine and its derivates, as well as dipyridyl, quinoline and phenanthroline. Structural schemes are also proposed for other uranyl complexes with protonated heterocyclical amines with a more complicated composition, which correctly reflect their spectroscopic properties

  2. Structure and vibrational properties of oxyhalides of Vanadium

    International Nuclear Information System (INIS)

    Allaf, A.

    2010-01-01

    We study the structure and vibrational modes of a wide range of oxyhalides of vanadium (VOX n Y m ; X, Y) = F, Cl, Br, I; n, m = 0-3, n + m≤ 3). The results agree well with experimental results for VOCl 3 and VOF 3 and suggest reassignment of the experimentally observed VOF to VOF 2 . We provide new assignments for various experimental modes, identifying several intermediates (VOBr 2 , VOBr) and mixed structures (e.g., VOCl 2 Br), and discuss formation trends and stabilities.(author)

  3. Modeling of A-DLTS Spectra of MOS Structures

    Directory of Open Access Journals (Sweden)

    Peter Hockicko

    2008-01-01

    Full Text Available Acquisition of basic characteristic of defects has become possible through a wide class of measurement techniqueswhich probe the interface, the near interface, as well as the bulk of semiconductor. Results presented here are basedessentially on the acoustic version of Deep Level Transient Spectroscopy (A-DLTS measurements. This method is based onthe acoustoelectric response effect observed at the interface. The A-DLTS uses the acoustoelectric response signal (ARSproduced by MOS structure interface when a longitudal acoustic wave propagates through a structure. The ARS is extremelysensitive to external conditions of the structure and reflects any changes in the charge distribution connected with chargedtraps. The temperature dependence of ARS after bias voltage step application is investigated and the activation energies andsome other parameters of traps at the insulator – semiconductor interface are determined. The results obtained formArrhenius plots of A-DLTS spectra of selected MOS structures are compared with results obtained from modeling of ADLTS spectra using theoretical model.

  4. Influence of cross-section structure on unfolded neutron spectra

    International Nuclear Information System (INIS)

    Ertek, C.; Vlasov, M.F.; Cross, B.; Smith, P.M.

    1979-01-01

    The influence of cross-section structure on neutron spectra unfolded by multiple foil activation technique, SAND-II case, has been studied. For three reactions with evident structure in neutron cross-section above threshold: 27Al(n,α)24Na, 31P(n,p)31Si and 32S(n,p)32P, two remarkably different sets of evaluated data were selected from the available evaluations; one set of data was ''smooth'', the structure having been averaged over by a smooth curve; the other set was ''sharp'' with structure given in detail. These data were used in unfolding procedure together with other reactions, the same in both cases (as well as input spectra and measured reaction rates). It was found that during unfolding calculations less iteration steps were needed to unfold the neutron flux spectrum with the set of ''sharp'' data. In case of ''smooth'' data it was difficult to obtain an agreement between measured and calculated activity values even by increasing the number of iteration steps. Contrary to expectations, considerable deformation of unfolded neutron flux spectrum has been observed in the case of the ''smooth'' data set. (author)

  5. Structure and orientation of interfacial proteins determined by sum frequency generation vibrational spectroscopy: method and application.

    Science.gov (United States)

    Ye, Shuji; Wei, Feng; Li, Hongchun; Tian, Kangzhen; Luo, Yi

    2013-01-01

    In situ and real-time characterization of molecular structures and orientation of proteins at interfaces is essential to understand the nature of interfacial protein interaction. Such work will undoubtedly provide important clues to control biointerface in a desired manner. Sum frequency generation vibrational spectroscopy (SFG-VS) has been demonstrated to be a powerful technique to study the interfacial structures and interactions at the molecular level. This paper first systematically introduced the methods for the calculation of the Raman polarizability tensor, infrared transition dipole moment, and SFG molecular hyperpolarizability tensor elements of proteins/peptides with the secondary structures of α-helix, 310-helix, antiparallel β-sheet, and parallel β-sheet, as well as the methodology to determine the orientation of interfacial protein secondary structures using SFG amide I spectra. After that, recent progresses on the determination of protein structure and orientation at different interfaces by SFG-VS were then reviewed, which provides a molecular-level understanding of the structures and interactions of interfacial proteins, specially understanding the nature of driving force behind such interactions. Although this review has focused on analysis of amide I spectra, it will be expected to offer a basic idea for the spectral analysis of amide III SFG signals and other complicated molecular systems such as RNA and DNA. Copyright © 2013 Elsevier Inc. All rights reserved.

  6. Vibrations of composite circular shell structures due to transient loads

    International Nuclear Information System (INIS)

    Schrader, K.-H.; Krutzik, N.; Winkel, G.

    1975-01-01

    Referring to a container consisting of different shell structures - such as spherical, cylindrical and conical shells - the dynamic behavior of coupled spatial shell structures due to transient loads will be investigated. The spatial structure including the filling of water will be idealized as a three-dimensional model consisting of ring elements. The influence of the water filling on the vibrations will be considered by virtual masses added to the shell structures. In circular direction as well as in meridional direction a consistent mass model has been used. By variation of the virtual masses it will be clarified, how these additional masses influence the vibrational behavior of the composed system. Another aspect which will be investigated is the influence of different stiffnesses of substructures or parts of substructures on the natural frequencies, and on their affiliated eigensystems. Furthermore, the maximum and minimum stresses in the structures caused by transient loads acting on the inner surface of the shells will be explored. Here it seems to be possible to locate an area of maximum strain. Rotational loads as well as nonrotational loads will be considered

  7. Spatial structure of directional wave spectra in hurricanes

    Science.gov (United States)

    Esquivel-Trava, Bernardo; Ocampo-Torres, Francisco J.; Osuna, Pedro

    2015-01-01

    The spatial structure of the wave field during hurricane conditions is studied using the National Data Buoy Center directional wave buoy data set from the Caribbean Sea and the Gulf of Mexico. The buoy information, comprising the directional wave spectra during the passage of several hurricanes, was referenced to the center of the hurricane using the path of the hurricane, the propagation velocity, and the radius of the maximum winds. The directional wave spectra were partitioned into their main components to quantify the energy corresponding to the observed wave systems and to distinguish between wind-sea and swell. The findings are consistent with those found using remote sensing data (e.g., Scanning Radar Altimeter data). Based on the previous work, the highest waves are found in the right forward quadrant of the hurricane, where the spectral shape tends to become uni-modal, in the vicinity of the region of maximum winds. More complex spectral shapes are observed in distant regions at the front of and in the rear quadrants of the hurricane, where there is a tendency of the spectra to become bi- and tri-modal. The dominant waves generally propagate at significant angles to the wind direction, except in the regions next to the maximum winds of the right quadrants. Evidence of waves generated by concentric eyewalls associated with secondary maximum winds was also found. The frequency spectra display some of the characteristics of the JONSWAP spectrum adjusted by Young (J Geophys Res 111:8020, 2006); however, at the spectral peak, the similarity with the Pierson-Moskowitz spectrum is clear. These results establish the basis for the use in assessing the ability of numerical models to simulate the wave field in hurricanes.

  8. A Simple Instrumentation System for Large Structure Vibration Monitoring

    Directory of Open Access Journals (Sweden)

    Didik R. Santoso

    2010-12-01

    Full Text Available Traditional instrumentation systems used for monitoring vibration of large-scale infrastructure building such as bridges, railway, and others structural building, generally have a complex design. Makes it simple would be very useful both in terms of low-cost and easy maintenance. This paper describes how to develop the instrumentation system. The system is built based on distributed network, with field bus topology, using single-master multi-slave architecture. Master is a control unit, built based on a PC equipped with RS-485 interface. Slave is a sensing unit; each slave was built by integrating a 3-axis vibration sensor with a microcontroller based data acquisition system. Vibration sensor is designed using the main components of a MEMS accelerometer. While the software is developed for two functions: as a control system hardware and data processing. To verify performance of the developed instrumentation system, several laboratory tests have been performed. The result shows that the system has good performance.

  9. Electronic structure and photoelectron spectra of boron beta-diketonates

    International Nuclear Information System (INIS)

    Borisenko, A.V.; Vovna, V.I.

    1990-01-01

    Photoelectron spectra and data of semiempirical (MNDO, CNDO/2, CNDO/S, INDO) and nonempirical (with STO-3G basis) methods of calculation were obtained to analyse the electronic structure of boron-containing diketonate cycle and the influence of substitution effect (aromatic substituents in particular) on it. The sequence and the character of upper occupied MO were determined; the nature of bond of the fragment X 2 B + and AA was established; charges of six-membered ion and influence of substituents on their values were determined. 13 refs.; 5 figs.; 4 tabs

  10. Structural health monitoring on medium rise reinforced concrete building using ambient vibration method

    Science.gov (United States)

    Kamarudin, A. F.; Mokhatar, S. N.; Zainal Abidin, M. H.; Daud, M. E.; Rosli, M. S.; Ibrahim, A.; Ibrahim, Z.; Noh, M. S. Md

    2018-04-01

    Monitoring of structural health from initial stage of building construction to its serviceability is an ideal practise to assess for any structural defects or damages. Structural integrity could be intruded by natural destruction or structural deterioration, and worse if without remedy action on monitoring, building re-assessment or maintenance is taken. In this study the application of ambient vibration (AV) testing is utilized to evaluate the health of eighth stories medium rise reinforced concrete building in Universiti Tun Hussein Onn Malaysia (UTHM), based comparison made between the predominant frequency, fo, determined in year 2012 and 2017. For determination of fo, popular method of Fourier Amplitude Spectra (FAS) was used to transform the ambient vibration time series by using 1 Hz tri-axial seismometer sensors and City SharkII data recorder. From the results, it shows the first mode frequencies from FAS curves indicate at 2.04 Hz in 2012 and 1.97 Hz in 2017 with only 3.14% of frequency reduction. However, steady state frequencies shown at the second and third modes frequencies of 2.42 Hz and 3.31 Hz by both years. Two translation mode shapes were found at the first and second mode frequencies in the North-South (NS-parallel to building transverse axis) and East-West (EsW-parallel to building longitudinal axis) components, and the torsional mode shape shows as the third mode frequency in both years. No excessive deformation amplitude was found at any selective floors based on comparison made between three mode shapes produced, that could bring to potential feature of structural deterioration. Low percentages of natural frequency disparity within five years of duration interval shown by the first mode frequencies under ambient vibration technique was considered in good health state, according to previous researchers recommendation at acceptable percentages below 5 to 10% over the years.

  11. Temperature dependence of the vibrational spectra of acetanilide: Davydov solitons or Fermi coupling

    Energy Technology Data Exchange (ETDEWEB)

    Johnston, C.T.; Swanson, B.I.

    1985-03-15

    The unusual temperature dependence of the amide-I region in the IR spectrum of acetanilide (C/sub 6/H/sub 5/NHCOCH/sub 3/) has recently been attributed to a self-trapped Davydov-like soliton. The temperature dependence of the single-crystal Raman scattering from acetanilide and its N-D and /sup 13/C-O substituted analogs in the phonon and internal mode regions has now been studied. The behavior of the amide-I region in the Raman spectra of the normal isotopic species is similar to that observed earlier in infrared studies. However, on the basis of results obtained from the N-D and /sup 13/C-O substituted species the unusual temperature dependence in the 1650 cm/sup -1/ region has been attributed to Fermi coupling of the amide-I fundamental and a combination band involving the in-plane N-H deformation and a low-frequency torsional mode. As temperature is lowered, the strong blue-shift of the torsional mode results in a commensurate blue-shift in the combination level thereby increasing the Fermi coupling. Temperature tuning of the Fermi coupling results in the anomalous intensity changes observed in the IR and Raman spectra of the amide-I region for the normal isotopic species. 20 references, 3 figures.

  12. Temperature dependence of the vibrational spectra of acetanilide: Davydov solitons or Fermi coupling?

    Science.gov (United States)

    Johnston, Clifford T.; Swanson, Basil I.

    1985-03-01

    The unusual temperature dependence of the amide-I region in the IR spectrum of acetanilide (C 6H 5NHCOCH 3) has recently been attributed to a self-trapped Davydov-like soliton. The temperature dependence of the single-crystal Raman scattering, from acetanilide and its ND and 13CO substituted analogs in the phonon and internal mode regions has now been studied. The behavior of the amide-I region in the Raman spectra of the normal isotopic species is similar to that observed earlier in infrared studies. However, on the basis of results obtained from the ND and 13CO substituted species the unusual temperature dependence in the 1650 cm -1 region has been attributed to Fermi coupling of the amide-I fundamental and a combination band involving the in-plane NH deformation and a low-frequency torsional mode. As temperature is lowered, the strong blue-shift of the torsional mode results in a commensurate blue-shift in the combination level thereby increasing the Fermi coupling. Temperature tuning of the Fermi coupling results in the anomalous intensity changes observed in the IR and Raman spectra of the amide-I region for the normal isotopic species.

  13. Passive Control of Flexible Structures by Confinement of Vibrations

    Directory of Open Access Journals (Sweden)

    M. Ouled Chtiba

    2007-01-01

    Full Text Available We propose a two-step strategy for the design of passive controllers for the simultaneous confinement and suppression of vibrations (SCSV in mechanical structures. Once the sensitive and insensitive elements of these structures are identified, the first design step synthesizes an active control law, which is referred to as the reference control law (RCL, for the SCSV. We show that the problem of SCSV can be formulated as an LQR-optimal control problem through which the maximum amplitudes, associated with the control input and the displacements of the sensitive and insensitive parts, can be regulated. In the second design step, a transformation technique that yields an equivalent passive controller is used. Such a technique uses the square root of sum of squares method to approximate an equivalent passive controller while maximizing the effects of springs and dampers characterizing passive elements that are added to the original structure. The viability of the proposed control design is illustrated using a three-DOF mechanical system subject to an excitation. It is assumed that all of the masses are sensitive to the excitation, and thus the vibratory energy must be confined in the added passive elements (insensitive parts. We show that the vibration amplitudes associated with the sensitive masses are attenuated at fast rate at the expense of slowing down the convergence of the passive elements to their steady states. It is also demonstrated that a combination of the RCL and the equivalent passive control strategy leads to similar structural performance.

  14. Linear response properties required to simulate vibrational spectra of biomolecules in various media: (R)-phenyloxirane (A comparative theoretical and spectroscopic vibrational study)

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.; Jürgensen, Vibeke Würtz; Degtyarenko, I.M.

    2005-01-01

    We here present a combined VA, VCD, Raman and ROA vibrational study of phenyloxirane. We have simulated the vibrational absorption (VA), also called IR, vibrational circular dichroism (VCD), Raman scattering and Raman optical activity (ROA) intensities utilizing the density functional theory (DFT...

  15. Theoretical Investigation of the Effect of the Rare Gas Matrices on the Vibrational Spectra of Solvated Molecular Ions: Cu+CO

    Czech Academy of Sciences Publication Activity Database

    Bludský, Ota; Šilhan, Martin; Nachtigall, Petr

    2002-01-01

    Roč. 117, č. 20 (2002), s. 9298-9305 ISSN 0021-9606 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : vibrational spectra * solvated molecular ions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.998, year: 2002

  16. Structure determination of butylone as a new psychoactive substance using chiroptical and vibrational spectroscopies.

    Science.gov (United States)

    Spálovská, Dita; Králík, František; Kohout, Michal; Jurásek, Bronislav; Habartová, Lucie; Kuchař, Martin; Setnička, Vladimír

    2018-05-01

    Recently, there has been a worldwide substantial increase in the consumption of new psychoactive substances (NPS), compounds that mimic the structure of illicit drugs, such as amphetamines or ecstasy. The producers try to avoid the law by a slight modification of illicit structures, thereby developing dozens of temporarily legal NPS every year. The current trends in the detection and monitoring of such substances demand a fast and reliable analysis. Molecular spectroscopy represents a highly effective tool for the identification of NPS and chiroptical methods can provide further information on their 3D structure, which is the key for the determination of their biological activity. We present the first systematic study of NPS, specifically butylone, combining chiroptical and vibrational spectroscopies with ab initio calculations. According to density functional theory calculations, 6 stable lowest energy conformers of butylone were found and their molecular structure was described. For each conformer, the relative abundance based on the Boltzmann distribution was estimated, their population weighted spectra predicted and compared to the experimental results. Very good agreement between the experimental and the simulated spectra was achieved, which allowed not only the assignment of the absolute configuration, but also a precise description of the molecular structure. © 2018 Wiley Periodicals, Inc.

  17. Harvesting Energy from Vibrations of the Underlying Structure

    DEFF Research Database (Denmark)

    Han, Bo; Vssilaras, S; Papadias, C.B.

    2013-01-01

    to the long-term structural health of a building or bridge, but at the same time they can be exploited as a power source to power the wireless sensors that are monitoring this structural health. This paper presents a new energy harvesting method based on a vibration driven electromagnetic harvester. By using......The use of wireless sensors for structural health monitoring offers several advantages such as small size, easy installation and minimal intervention on existing structures. However the most significant concern about such wireless sensors is the lifetime of the system, which depends heavily...... on the type of power supply. No matter how energy efficient the operation of a battery operated sensor is, the energy of the battery will be exhausted at some point. In order to achieve a virtually unlimited lifetime, the sensor node should be able to recharge its battery in an easy way. Energy harvesting...

  18. Rotational and vibrational spectra of ethynol from quantum-mechanical calculations

    Science.gov (United States)

    Defrees, D. J.; Mclean, A. D.

    1982-01-01

    It is noted that ethynol (HCCOH), despite the theoretical prediction of its stability to tautomerization to ketene, has thus far not been observed. It is shown here that the identification of this unknown molecule, both in space and in the laboratory, can be aided by an ab initio calculation of spectroscopic parameters. At the HF/3-21G level, harmonic vibrational frequencies are computed by way of analytic second differentiation of the Hartee-Fock (HF) energy with respect to the nuclear coordinates. After applying an empirical scale factor, the resultant frequencies are (per cm) 473, 517, 773, 841, 1003, 1217, 2206, 3285, and 3418. The computed dipole moment at the CISD/DZ+P level is 1.79 D. At the CISD+Q/DZ+P level, the molecule's rotational constants are determined. After scaling by empirical correction factors, they are used in deriving the 4(04) - 3(03) frequency of 76.81 + or - 0.3 GHz with a triplet splitting of 0.30 + or - 0.01 GHz. The triplet splitting involves 4(14) - 3(13) and 4(13) - 3(12) relative to the 4(04) - 3(03) transition as the central line.

  19. Acoustically Induced Vibration of Structures: Reverberant Vs. Direct Acoustic Testing

    Science.gov (United States)

    Kolaini, Ali R.; O'Connell, Michael R.; Tsoi, Wan B.

    2009-01-01

    Large reverberant chambers have been used for several decades in the aerospace industry to test larger structures such as solar arrays and reflectors to qualify and to detect faults in the design and fabrication of spacecraft and satellites. In the past decade some companies have begun using direct near field acoustic testing, employing speakers, for qualifying larger structures. A limited test data set obtained from recent acoustic tests of the same hardware exposed to both direct and reverberant acoustic field testing has indicated some differences in the resulting structural responses. In reverberant acoustic testing, higher vibration responses were observed at lower frequencies when compared with the direct acoustic testing. In the case of direct near field acoustic testing higher vibration responses appeared to occur at higher frequencies as well. In reverberant chamber testing and direct acoustic testing, standing acoustic modes of the reverberant chamber or the speakers and spacecraft parallel surfaces can strongly couple with the fundamental structural modes of the test hardware. In this paper data from recent acoustic testing of flight hardware, that yielded evidence of acoustic standing wave coupling with structural responses, are discussed in some detail. Convincing evidence of the acoustic standing wave/structural coupling phenomenon will be discussed, citing observations from acoustic testing of a simple aluminum plate. The implications of such acoustic coupling to testing of sensitive flight hardware will be discussed. The results discussed in this paper reveal issues with over or under testing of flight hardware that could pose unanticipated structural and flight qualification issues. Therefore, it is of paramount importance to understand the structural modal coupling with standing acoustic waves that has been observed in both methods of acoustic testing. This study will assist the community to choose an appropriate testing method and test setup in

  20. Vibrational spectra of mixed oxides of Ln2MgTiO6 composition

    International Nuclear Information System (INIS)

    Porotnikov, N.V.; German, M.; Kovba, L.M.

    1984-01-01

    In the range 33-4000 cm -1 IR and Raman spectra of complex oxides of the composition Ln 2 MgTiO 6 (Ln=La-Yb and Y) have been studied. Using the Magnesium isotope-substituted compositions Lasub(2)sup(24,26)MgTiOsub(6), Smsub(2)sup(24,26)MgTiOsub(6) and Ybsub(2)sup(24,26)MgTiOsub(6), it has been shoWn that in Ln 2 MgTiO 6 titanium and magnesium ions are located in sites With octahedral coordination, of rare earth ions highly-coordinated polyhedrons with coordination number 10-12 are characteristic

  1. Semi-decentralized Strategies in Structural Vibration Control

    Directory of Open Access Journals (Sweden)

    F. Palacios-Quiñonero

    2011-04-01

    Full Text Available In this work, the main ideas involved in the design of overlapping and multi-overlapping controllers via the Inclusion Principle are discussed and illustrated in the context of the Structural Vibration Control of tall buildings under seismic excitation. A detailed theoretical background on the Inclusion Principle and the design of overlapping controllers is provided. Overlapping and multi-overlapping LQR controllers are designed for a simplified five-story building model. Numerical simulations are conducted to asses the performance of the proposed semi-decentralized controllers with positive results.

  2. Nonlinear dissipative devices in structural vibration control: A review

    Science.gov (United States)

    Lu, Zheng; Wang, Zixin; Zhou, Ying; Lu, Xilin

    2018-06-01

    Structural vibration is a common phenomenon existing in various engineering fields such as machinery, aerospace, and civil engineering. It should be noted that the effective suppression of structural vibration is conducive to enhancing machine performance, prolonging the service life of devices, and promoting the safety and comfort of structures. Conventional linear energy dissipative devices (linear dampers) are largely restricted for wider application owing to their low performance under certain conditions, such as the detuning effect of tuned mass dampers subjected to nonstationary excitations and the excessively large forces generated in linear viscous dampers at high velocities. Recently, nonlinear energy dissipative devices (nonlinear dampers) with broadband response and high robustness are being increasingly used in practical engineering. At the present stage, nonlinear dampers can be classified into three groups, namely nonlinear stiffness dampers, nonlinear-stiffness nonlinear-damping dampers, and nonlinear damping dampers. Corresponding to each nonlinear group, three types of nonlinear dampers that are widely utilized in practical engineering are reviewed in this paper: the nonlinear energy sink (NES), particle impact damper (PID), and nonlinear viscous damper (NVD), respectively. The basic concepts, research status, engineering applications, and design approaches of these three types of nonlinear dampers are summarized. A comparison between their advantages and disadvantages in practical engineering applications is also conducted, to provide a reference source for practical applications and new research.

  3. Lattice vibrations of materials for lithium rechargeable batteries II. Lithium extraction-insertion in spinel structures

    International Nuclear Information System (INIS)

    Julien, C.M.; Camacho-Lopez, M.A.

    2004-01-01

    Lithiated spinel manganese oxides with various amounts of lithium have been prepared through solid-state reaction and electrochemical intercalation and deintercalation. Local structure of the samples are studied using Raman scattering and Fourier transform infrared spectroscopy. We report vibrational spectra of lithiated manganese oxides Li x Mn 2 O 4 as a function of lithium concentration in the range 0.1≤x≤2.0. Raman and Fourier transform infrared (FTIR) spectral results indicated multiple-phase reactions when the lithium content is modified in the spinel lattice. Lattice dynamics of lithiated spinel manganese oxides have been interpreted using either a classical factor-group analysis or a local environment model. The structural modifications have been studied on the basis of vibrations of LiO 4 tetrahedral and MnO 6 octahedral units when Li/Mn≤0.5, and LiO 4 , LiO 6 , and MnO 6 structural units when Li/Mn>0.5

  4. Structural damping results from vibration tests of straight piping sections

    International Nuclear Information System (INIS)

    Ware, A.G.; Thinnes, G.L.

    1984-01-01

    EG and G Idaho is assisting the USNRC and the Pressure Vessel Research Committee in supporting a final position on revised damping values for structural analyses of nuclear piping systems. As part of this program, a series of vibrational tests on 76-mm and 203-mm (3-in. amd 8-in.) Schedule 40 carbon steel piping was conducted to determine the changes in structural damping due to various parametric effects. The 10-m (33-ft) straight sections of piping were rigidly supported at the ends. Spring, rod, and constant force hangers, as well as a sway brace and snubbers were included as intermediate supports. Excitation was provided by low-force level hammer inpacts, a hydraulic shaker, and a 445-kN (50-ton) overhead crane. Data was recorded using acceleration, strain, and displacement time histories. This paper presents results from the testing showing the effect of stress level and type of supports on structural damping in piping

  5. Vibration control of a flexible structure with electromagnetic actuators

    DEFF Research Database (Denmark)

    Gruzman, Maurício; Santos, Ilmar

    2016-01-01

    This work presents the model of a shear-frame-type structure composed of six flexible beams and three rigid masses. Fixed on the ground, outside the structure, two voltage-controlled electromagnetic actuators are used for vibration control. To model the flexible beams, unidimensional finite...... elements were used. Nonlinear equations for the actuator electromagnetic force, noise in the position sensor, time delays for the control signal update and voltage saturation were also considered in the model. For controlling purposes, a discrete linear quadratic regulator combined with a predictive full......-order discrete linear observer was employed. Results of numerical simulations, where the structure is submitted to an impulsive disturbance force and to a harmonic force, show that the oscillations can be significantly reduced with the use of the electromagnetic actuators....

  6. Complete flexural vibration band gaps in membrane-like lattice structures

    International Nuclear Information System (INIS)

    Yu Dianlong; Liu Yaozong; Qiu Jing; Wang Gang; Zhao Honggang

    2006-01-01

    The propagation of flexural vibration in the periodical membrane-like lattice structure is studied. The band structure calculated with the plane wave expansion method indicates the existence of complete gaps. The frequency response function of a finite periodic structure is simulated with finite element method. Frequency ranges with vibration attenuation are in good agreement with the gaps found in the band structure. Much larger attenuations are found in the complete gaps comparing to those directional ones. The existence of complete flexural vibration gaps in such a lattice structure provides a new idea for vibration control of thin plates

  7. Report on planning of input earthquake vibration for design of vibration controlling structure, in the Tokai Works, Power Reactor and Nuclear Fuel Development Corporation

    International Nuclear Information System (INIS)

    Uryu, Mitsuru; Shinohara, Takaharu; Terada, Shuji; Yamazaki, Toshihiko; Nakayama, Kazuhiko; Kondo, Toshinari; Hosoya, Hisashi

    1997-05-01

    When adopting a vibration controlling structure for a nuclear facility building, it is necessary to evaluate a little longer frequency vibration properly. Although various evaluation methods are proposed, there is no finished method. And, to the earthquake itself to investigate, some factors such as effect of surface wave, distant great earthquake, and so on must be considered, and further various evaluations and investigations are required. Here is reported on an evaluation method of the input earthquake vibration for vibration controlling design establishing on adoption of the vibration controlling structure using a vibration control device comprising of laminated rubber and lead damper for the buildings of reprocessing facility in Tokai Works. The input earthquake vibration for vibration controlling design shown in this report is to be adopted for a vibration controlling facility buildings in the Tokai Works. (G.K.)

  8. Control of noise and structural vibration a MATLAB-based approach

    CERN Document Server

    Mao, Qibo

    2013-01-01

    Control of Noise and Structural Vibration presents a MATLAB®-based approach to solving the problems of undesirable noise generation and transmission by structures and of undesirable vibration within structures in response to environmental or operational forces. The fundamentals of acoustics, vibration and coupling between vibrating structures and the sound fields they generate are introduced including a discussion of the finite element method for vibration analysis. Following this, the treatment of sound and vibration control begins, illustrated by example systems such as beams, plates and double plate structures. Sensor and actuator placement is explained as is the idea of modal sensor–actuators. The design of appropriate feedback systems includes consideration of basic stability criteria and robust active structural acoustic control. Single and multi-mode positive position feedback (PPF) control systems are also described in the context of loudspeaker–duct model with non-collocated loudspeaker–microp...

  9. Vibration-based localisation of structural deterioration in frame-like civil engineering structures

    DEFF Research Database (Denmark)

    Ulriksen, Martin Dalgaard; Damkilde, Lars

    2016-01-01

    With the existing trend of minimising material use in typical frame-like civil engineering structures, such as buildings, bridges, and offshore platforms, these structures will typically be subjected to substantial wind induced vibrations. Besides being a source of disturbance for the occupants...

  10. Vibrational Spectroscopy of Ionic Liquids.

    Science.gov (United States)

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

    2017-05-24

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

  11. [Structure analysis of disease-related proteins using vibrational spectroscopy].

    Science.gov (United States)

    Hiramatsu, Hirotsugu

    2014-01-01

    Analyses of the structure and properties of identified pathogenic proteins are important for elucidating the molecular basis of diseases and in drug discovery research. Vibrational spectroscopy has advantages over other techniques in terms of sensitivity of detection of structural changes. Spectral analysis, however, is complicated because the spectrum involves a substantial amount of information. This article includes examples of structural analysis of disease-related proteins using vibrational spectroscopy in combination with additional techniques that facilitate data acquisition and analysis. Residue-specific conformation analysis of an amyloid fibril was conducted using IR absorption spectroscopy in combination with (13)C-isotope labeling, linear dichroism measurement, and analysis of amide I band features. We reveal a pH-dependent property of the interacting segment of an amyloidogenic protein, β2-microglobulin, which causes dialysis-related amyloidosis. We also reveal the molecular mechanisms underlying pH-dependent sugar-binding activity of human galectin-1, which is involved in cell adhesion, using spectroscopic techniques including UV resonance Raman spectroscopy. The decreased activity at acidic pH was attributed to a conformational change in the sugar-binding pocket caused by protonation of His52 (pKa 6.3) and the cation-π interaction between Trp68 and the protonated His44 (pKa 5.7). In addition, we show that the peak positions of the Raman bands of the C4=C5 stretching mode at approximately 1600 cm(-1) and the Nπ-C2-Nτ bending mode at approximately 1405 cm(-1) serve as markers of the His side-chain structure. The Raman signal was enhanced 12 fold using a vertical flow apparatus.

  12. A new look into conformational, vibrational and electronic structure analysis of 3,4-dimethoxybenzonitrile.

    Science.gov (United States)

    Arjunan, V; Devi, L; Remya, P; Mohan, S

    2013-09-01

    The FTIR and FT-Raman spectra of 3,4-dimethoxybenzonitrile (34DMBN) have been analysed. Quantum chemical studies were performed with B3LYP method using 6-311++G(d,p), 6-31G(d,p) and cc-pVTZ basis sets. The electron donating effect of -OCH3 and electron withdrawing effect of -C≡N groups on the ring parameters were thoroughly analysed. The structural parameters, energies, thermodynamic properties, vibrational frequencies and the NBO charges of 34DMBN were determined. The (1)H and (13)C chemical shifts with respect to TMS were investigated and also calculated theoretically using the gauge independent atomic orbital method and compared with the experimental data. The delocalisation energy of different types of bonding interactions was investigated. Copyright © 2013 Elsevier B.V. All rights reserved.

  13. Mitigating ground vibration by periodic inclusions and surface structures

    DEFF Research Database (Denmark)

    Andersen, Lars Vabbersgaard; Bucinskas, Paulius; Persson, Peter

    2016-01-01

    Ground vibration from traffic is a source of nuisance in urbanized areas. Trenches and wave barriers can provide mitigation of vibrations, but single barriers need to have a large depth to be effective-especially in the low-frequency range relevant to traffic-induced vibration. Alternatively...

  14. Structural characterization of chiral molecules using vibrational circular dichroism spectroscopy

    DEFF Research Database (Denmark)

    Lassen, Peter Rygaard

    2006-01-01

    comparison of experimental and calculated spectra. Theoretical structures of the sample molecules were constructed and optimized using molecular mechanical force fields followed by the quantum mechanical method density functional theory (DFT). Calculations of IR absorption and VCD spectra were then carried...... out using the same DFT methods. Here, VCD has the advantage over CD that time-independent DFT calculations are sufficient. During the course of this project, the above methodology has been applied to a range of molecules. Some of them (nyasol, curcuphenol dimers and ginkgolide) are purely organic...... or as flexible as the curcuphenol dimer with 11 variable dihedral angles. This illustrates the capabilities of the method, which are primarily limited by the duration of DFT calculations. In the case of metal complexes, they have only recently become within reach of DFT, which opens new possibilities...

  15. Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations

    Science.gov (United States)

    Madsen, Niels Kristian; Godtliebsen, Ian H.; Losilla, Sergio A.; Christiansen, Ove

    2018-01-01

    A new implementation of vibrational coupled-cluster (VCC) theory is presented, where all amplitude tensors are represented in the canonical polyadic (CP) format. The CP-VCC algorithm solves the non-linear VCC equations without ever constructing the amplitudes or error vectors in full dimension but still formally includes the full parameter space of the VCC[n] model in question resulting in the same vibrational energies as the conventional method. In a previous publication, we have described the non-linear-equation solver for CP-VCC calculations. In this work, we discuss the general algorithm for evaluating VCC error vectors in CP format including the rank-reduction methods used during the summation of the many terms in the VCC amplitude equations. Benchmark calculations for studying the computational scaling and memory usage of the CP-VCC algorithm are performed on a set of molecules including thiadiazole and an array of polycyclic aromatic hydrocarbons. The results show that the reduced scaling and memory requirements of the CP-VCC algorithm allows for performing high-order VCC calculations on systems with up to 66 vibrational modes (anthracene), which indeed are not possible using the conventional VCC method. This paves the way for obtaining highly accurate vibrational spectra and properties of larger molecules.

  16. Synthesis, structural, photoluminescence, vibrational and DFT investigation of the bis (4-aminopyridinium) tetrachloridocuprate(II) monohydrate

    International Nuclear Information System (INIS)

    Kessentini, A.; Belhouchet, M.; Suñol, J.J.; Abid, Y.; Mhiri, T.

    2014-01-01

    The crystals of the family of alkylammonuim tetrachloridocuprate (II), (C 5 H 7 N 2 ) 2 CuCl 4 H 2 O, have been grown, structurally characterized and their vibrational as well as optical properties been studied. A preliminary single crystal X-ray diffraction structural analysis has revealed that the title compound belongs to the monoclinic system with space group C2/c. Its unit cell dimensions are: a=8.454 (2) Å, b=14.279 (2) Å, c=14.363 (3) Å, β=95.813 (4)°, with Z=4 and its crystal structure was determined and refined down to R 1 =0.029 and wR 2 =0.080. The crystal lattice is composed of discrete [CuCl 4 ] 2− tetrahedra surrounded by 4-aminopyridinium cations and water molecules which are interconnected by means of hydrogen bonding contacts [N–H…Cl, O–H…Cl and N–H…O]. Furthermore, the room temperature IR and Raman spectra of the title compound were recorded and analyzed. The optimized molecular structure and the vibrational spectra were calculated by the density functional theory (DFT) method using the B3LYP function. The organic–inorganic hybrid crystal thin film can be easily prepared by spin-coating method from the ethanol solution of the (C 5 H 7 N 2 ) 2 CuCl 4 H 2 O perovskite and it showed characteristic absorptions of CuCl-based layered perovskite centered at 288 and 400 nm, as well as the photoluminescence peak at around 443 nm. The unaided-eye-detectable blue luminescence emission comes from the excitonic transition in the CuCl 4 anions. - Highlights: • A new hybrid compound (C 5 H 7 N 2 ) 2 CuCl 4 H 2 O was synthesized. • Vibrational properties were studied by IR and Raman spectroscopy and examined theoretically using the DFT/B3LYP/LanL2DZ level of theory. • The UV–vis spectrum shows two absorption peaks at 288 and at 400 nm. • This compound show a strong blue emission at 443 nm

  17. Synthesis, structural, photoluminescence, vibrational and DFT investigation of the bis (4-aminopyridinium) tetrachloridocuprate(II) monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Kessentini, A., E-mail: kessentiniabir@gmail.com [Laboratoire Physico-Chimie de l’Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Belhouchet, M. [Laboratoire Physico-Chimie de l’Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Suñol, J.J. [Departamento De Fisica, Universita de Girona, Compus Montilivi, Girona 17071 (Spain); Abid, Y. [Laboratoire de Physique appliquée, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Mhiri, T. [Laboratoire Physico-Chimie de l’Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia)

    2014-05-01

    The crystals of the family of alkylammonuim tetrachloridocuprate (II), (C{sub 5}H{sub 7}N{sub 2}){sub 2}CuCl{sub 4}H{sub 2}O, have been grown, structurally characterized and their vibrational as well as optical properties been studied. A preliminary single crystal X-ray diffraction structural analysis has revealed that the title compound belongs to the monoclinic system with space group C2/c. Its unit cell dimensions are: a=8.454 (2) Å, b=14.279 (2) Å, c=14.363 (3) Å, β=95.813 (4)°, with Z=4 and its crystal structure was determined and refined down to R{sub 1}=0.029 and wR{sub 2}=0.080. The crystal lattice is composed of discrete [CuCl{sub 4}]{sup 2−} tetrahedra surrounded by 4-aminopyridinium cations and water molecules which are interconnected by means of hydrogen bonding contacts [N–H…Cl, O–H…Cl and N–H…O]. Furthermore, the room temperature IR and Raman spectra of the title compound were recorded and analyzed. The optimized molecular structure and the vibrational spectra were calculated by the density functional theory (DFT) method using the B3LYP function. The organic–inorganic hybrid crystal thin film can be easily prepared by spin-coating method from the ethanol solution of the (C{sub 5}H{sub 7}N{sub 2}){sub 2}CuCl{sub 4}H{sub 2}O perovskite and it showed characteristic absorptions of CuCl-based layered perovskite centered at 288 and 400 nm, as well as the photoluminescence peak at around 443 nm. The unaided-eye-detectable blue luminescence emission comes from the excitonic transition in the CuCl{sub 4} anions. - Highlights: • A new hybrid compound (C{sub 5}H{sub 7}N{sub 2}){sub 2}CuCl{sub 4}H{sub 2}O was synthesized. • Vibrational properties were studied by IR and Raman spectroscopy and examined theoretically using the DFT/B3LYP/LanL2DZ level of theory. • The UV–vis spectrum shows two absorption peaks at 288 and at 400 nm. • This compound show a strong blue emission at 443 nm.

  18. Structure from Dynamics: Vibrational Dynamics of Interfacial Water as a Probe of Aqueous Heterogeneity

    Science.gov (United States)

    2018-01-01

    The structural heterogeneity of water at various interfaces can be revealed by time-resolved sum-frequency generation spectroscopy. The vibrational dynamics of the O–H stretch vibration of interfacial water can reflect structural variations. Specifically, the vibrational lifetime is typically found to increase with increasing frequency of the O–H stretch vibration, which can report on the hydrogen-bonding heterogeneity of water. We compare and contrast vibrational dynamics of water in contact with various surfaces, including vapor, biomolecules, and solid interfaces. The results reveal that variations in the vibrational lifetime with vibrational frequency are very typical, and can frequently be accounted for by the bulk-like heterogeneous response of interfacial water. Specific interfaces exist, however, for which the behavior is less straightforward. These insights into the heterogeneity of interfacial water thus obtained contribute to a better understanding of complex phenomena taking place at aqueous interfaces, such as photocatalytic reactions and protein folding. PMID:29490138

  19. Simultaneous Structural Health Monitoring and Vibration Control of Adaptive Structures Using Smart Materials

    Directory of Open Access Journals (Sweden)

    Myung-Hyun Kim

    2002-01-01

    Full Text Available The integration of actuators and sensors using smart materials enabled various applications including health monitoring and structural vibration control. In this study, a robust control technique is designed and implemented in order to reduce vibration of an active structure. Special attention is given to eliminating the possibility of interaction between the health monitoring system and the control system. Exploiting the disturbance decoupling characteristic of the sliding mode observer, it is demonstrated that the proposed observer can eliminate the possible high frequency excitation from the health monitoring system. At the same time, a damage identification scheme, which tracks the changes of mechanical impedance due to the presence of damage, has been applied to assess the health condition of structures. The main objective of this paper is to examine the potential of combining the two emerging techniques together. Using the collocated piezoelectric sensors/actuators for vibration suppression as well as for health monitoring, this technique enabled to reduce the number of system components, while enhancing the performance of structures. As an initial study, both simulation and experimental investigations were performed for an active beam structure. The results show that this integrated technique can provide substantial vibration reductions, while detecting damage on the structure at the same time.

  20. Vibration Control of Structures using Vibro-Impact Nonlinear Energy Sinks

    Directory of Open Access Journals (Sweden)

    M. Ahmadi

    2016-09-01

    Full Text Available Using Vibro-Impact Nonlinear Energy Sinks (VI NESs is one of the novel strategies to control structural vibrations and mitigate their seismic response. In this system, a mass is tuned on the structure floor, so that it has a specific distance from an inelastic constraint connected to the floor mass. In case of structure stimulation, the displaced VI NES mass collides with the  inelastic constraint and upon impacts, energy is dissipated. In the present work, VI NES is studied when its parameters, including clearance and stiffness ratio, are simultaneously optimized. Harmony search as a recent meta-heuristic algorithm is efficiently specialized and utilized for the aforementioned continuous optimization problem. The optimized attached VI NES is thus shown to be capable of interacting with the primary structure over a wide range of frequencies. The resulting controlled response is then investigated, in a variety of low and medium rise steel moment frames, via nonlinear dynamic time history analyses. Capability of the VI NES to dissipate siesmic input energy of earthquakes and their capabilitiy in reducing response of srtructures effectively, through vibro-impacts between the energy sink’s mass and the floor mass, is discussed by extracting several performance indices and the corresponding Fourier spectra. Results of the numerical simulations done on some structural model examples reveal that the optimized VI NES has caused successive redistribution of energy from low-frequency high-amplitude vibration modes to high-frequency low-amplitude modes, bringing about the desired attenuation of the structural responses.

  1. Structural, vibrational and theoretical studies of anilinium trichloroacetate: New hydrogen bonded molecular crystal with nonlinear optical properties

    Science.gov (United States)

    Tanak, H.; Pawlus, K.; Marchewka, M. K.; Pietraszko, A.

    2014-01-01

    In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of the potential nonlinear optical (NLO) material anilinium trichloroacetate. The FT-IR and FT-Raman spectra of the compound have been recorded together between 4000-80 cm-1 and 3600-80 cm-1 regions, respectively. The compound crystallizes in the noncentrosymmetric space group of monoclinic system. The optimized molecular structure, vibrational wavenumbers, IR intensities and Raman activities have been calculated by using density functional method (B3LYP) with 6-311++G(d,p) as higher basis set. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. DSC measurements on powder samples do not indicate clearly on the occurrence of phase transitions in the temperature 113-293 K. The Kurtz and Perry powder reflection technique appeared to be very effective in studies of second-order nonlinear optical properties of the molecule. The non-linear optical properties are also addressed theoretically. The predicted NLO properties of the title compound are much greater than ones of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential, frontier orbitals and thermodynamic properties were also performed at 6-311++G(d,p) level of theory. For title crystal the SHG efficiency was estimated by Kurtz-Perry method to be deff = 0.70 deff (KDP).

  2. Nuclear resonance vibrational spectroscopy applied to [Fe(OEP)(NO)]: the vibrational assignments of five-coordinate ferrous heme-nitrosyls and implications for electronic structure.

    Science.gov (United States)

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

    2010-05-03

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

  3. Nonlinear vibrations analysis of rotating drum-disk coupling structure

    Science.gov (United States)

    Chaofeng, Li; Boqing, Miao; Qiansheng, Tang; Chenyang, Xi; Bangchun, Wen

    2018-04-01

    A dynamic model of a coupled rotating drum-disk system with elastic support is developed in this paper. By considering the effects of centrifugal and Coriolis forces as well as rotation-induced hoop stress, the governing differential equation of the drum-disk is derived by Donnell's shell theory. The nonlinear amplitude-frequency characteristics of coupled structure are studied. The results indicate that the natural characteristics of the coupling structure are sensitive to the supporting stiffness of the disk, and the sensitive range is affected by rotating speeds. The circumferential wave numbers can affect the characteristics of the drum-disk structure. If the circumferential wave number n = 1 , the vibration response of the drum keeps a stable value under an unbalanced load of the disk, there is no coupling effect if n ≠ 1 . Under the excitation, the nonlinear hardening characteristics of the forward traveling wave are more evident than that of the backward traveling wave. Moreover, because of the coupling effect of the drum and the disk, the supporting stiffness of the disk has certain effect on the nonlinear characteristics of the forward and backward traveling waves. In addition, small length-radius and thickness-radius ratios have a significant effect on the nonlinear characteristics of the coupled structure, which means nonlinear shell theory should be adopted to design rotating drum's parameter for its specific structural parameters.

  4. Structural characterization of tellurite glasses doped with transition metal oxides using Raman spectra and ab initio calculations.

    Science.gov (United States)

    Mohamed, Tarek A; Shaltout, I; Al Yahyaei, K M

    2006-05-01

    Systems of iron tellurite glasses were prepared by melt quenching with compositions of [85%TeO2+5%Fe2O3+10%TMO], where transition metal oxides (TMO) are TiO2, V2O5, MnO, CoO, NiO and CuO. Furthermore, the main structural units of these samples have been characterized by means of Raman spectra (150-1200 cm(-1)) as well as wavenumber predictions by means of Gaussian 98 ab initio calculations for the proposed site symmetries of TeO4(4-) triagonal bipyramid (C2v) and Te2O7(6-) bridged tetrahedra (Cs and C1). Aided by normal coordinate analysis, calculated vibrational frequencies, Raman scattering activities, force constants in internal coordinates and potential energy distributions (PEDs), revised vibrational assignments for the fundamental modes have been proposed. The main structural features are correlated to the dominant units of triagonal bipyramid (tbp) or bridged tetrahedral (TeO3+1 binds to TeO3 through TeOTe bridge; corner sharing). Moreover, the Raman spectra of the investigated tellurites reflect a structural change from tbp (coordination number is four) to triagonal pyramidal (coordination number is three).

  5. Vibrational assignments for the Raman and the phosphorescence spectra of 9,10-anthraquinone and 9,10-anthraquinone-d81

    International Nuclear Information System (INIS)

    Lehmann, K.K.; Smolarek, J.; Khalil, O.S.; Goodman, L.

    1979-01-01

    The Raman spectra of 9,10-anthraquinone (AQ) and 9,10-anthraquinone-d/sub 8/ are examined. Raman band assignments are made from this data and from a published normal coordinate analysis. The Raman spectra of AQ at 5K is reported and vibrational assignments for the phosphorescence spectra of AQ in n-hexane at 4.2 K are reexamined in light of new 3 B 1 /sub g/ → 1 A/sub g/ phosphorescence data. Contrary to previous work from this laboratory, it is concluded that although higher order vibronic interactions may be operative between the two closely spaced 3 A/sub u/- 3 B 1 /sub g/ electronic states, these interactions are not manifested in the phosphorescence spectra of AQ in n-hexane at 4.2 K

  6. Structure and vibrational frequencies of gaseous europium dibromide

    International Nuclear Information System (INIS)

    Giricheva, N.I.; Girichev, S.A.; Shlykov, S.A.; Pelipets, O.V.

    2000-01-01

    Structure of EuBr 2 molecule is studied in the framework of synchronous electron diffraction and mass-spectrometric experiment at the temperature of 1373(20) K. It is found that the molecule has a nonlinear equilibrium configuration, being characterized by the following effective parameters: r g (Eu - Br) = 2.767 A, r g (Br - Br) = 5.11(5) A, l g (Eu - Br) = 0.109(2) A, l g (Br - Br) = 0.388(5) A, valence angle (Br - Eu - Br) = 135.0(3.5) deg. The electron diffraction data permit ascertaining vibration frequencies ν 1 225(10) cm -1 and ν 2 = 40(4) cm -1 [ru

  7. Variational structure of inverse problems in wave propagation and vibration

    Energy Technology Data Exchange (ETDEWEB)

    Berryman, J.G.

    1995-03-01

    Practical algorithms for solving realistic inverse problems may often be viewed as problems in nonlinear programming with the data serving as constraints. Such problems are most easily analyzed when it is possible to segment the solution space into regions that are feasible (satisfying all the known constraints) and infeasible (violating some of the constraints). Then, if the feasible set is convex or at least compact, the solution to the problem will normally lie on the boundary of the feasible set. A nonlinear program may seek the solution by systematically exploring the boundary while satisfying progressively more constraints. Examples of inverse problems in wave propagation (traveltime tomography) and vibration (modal analysis) will be presented to illustrate how the variational structure of these problems may be used to create nonlinear programs using implicit variational constraints.

  8. Epistemic uncertainty propagation in energy flows between structural vibrating systems

    Science.gov (United States)

    Xu, Menghui; Du, Xiaoping; Qiu, Zhiping; Wang, Chong

    2016-03-01

    A dimension-wise method for predicting fuzzy energy flows between structural vibrating systems coupled by joints with epistemic uncertainties is established. Based on its Legendre polynomial approximation at α=0, both the minimum and maximum point vectors of the energy flow of interest are calculated dimension by dimension within the space spanned by the interval parameters determined by fuzzy those at α=0 and the resulted interval bounds are used to assemble the concerned fuzzy energy flows. Besides the proposed method, vertex method as well as two current methods is also applied. Comparisons among results by different methods are accomplished by two numerical examples and the accuracy of all methods is simultaneously verified by Monte Carlo simulation.

  9. Intelligent failure-proof control system for structural vibration

    Energy Technology Data Exchange (ETDEWEB)

    Yoshida, Kazuo [Keio Univ., Yokohama (Japan). Faculty of Science and Technology; Oba, Takahiro [Keio Univ., Tokyo (Japan)

    2000-11-01

    With progress of technology in recent years, gigantism and complication such as high-rise buildings, nuclear reactors and so on have brought about new problems. Particularly, the safety and the reliability for damages in abnormal situations have become more important. Intelligent control systems which can judge whether the situation is normal or abnormal at real time and cope with these situations suitably are demanded. In this study, Cubic Neural Network (CNN) is adopted, which consists of the controllers possessing cubically some levels of information abstracting. In addition to the usual quantitative control, the qualitative control is used for the abnormal situations. And, by selecting a suitable controller, CNN can cope with the abnormal situation. In order to confirm the effectiveness of this system, the structural vibration control problems with sensory failure and elasto-plastic response are dealt with. As a result of simulations, it was demonstrated that CNN can cope with unexpected abnormal situations which are not considered in learning. (author)

  10. Negative derivative feedback for vibration control of flexible structures

    International Nuclear Information System (INIS)

    Cazzulani, G; Resta, F; Ripamonti, F; Zanzi, R

    2012-01-01

    In this paper a resonant control technique, called negative derivative feedback (NDF), for structural vibration control is presented. Resonant control is a class of control logics, based on the modal approach, which calculates the control action through a dynamic compensator in order to achieve a damping increase on a certain number of system modes. The NDF compensator is designed to work as a band-pass filter, cutting off the control action far from the natural frequencies associated with the controlled modes and reducing the so-called spillover effect. In the paper the proposed control logic is compared both theoretically and experimentally with the most common state-of-the-art resonant control techniques. (paper)

  11. Intelligent failure-proof control system for structural vibration

    International Nuclear Information System (INIS)

    Yoshida, Kazuo

    2000-01-01

    With progress of technology in recent years, gigantism and complication such as high-rise buildings, nuclear reactors and so on have brought about new problems. Particularly, the safety and the reliability for damages in abnormal situations have become more important. Intelligent control systems which can judge whether the situation is normal or abnormal at real time and cope with these situations suitably are demanded. In this study, Cubic Neural Network (CNN) is adopted, which consists of the controllers possessing cubically some levels of information abstracting. In addition to the usual quantitative control, the qualitative control is used for the abnormal situations. And, by selecting a suitable controller, CNN can cope with the abnormal situation. In order to confirm the effectiveness of this system, the structural vibration control problems with sensory failure and elasto-plastic response are dealt with. As a result of simulations, it was demonstrated that CNN can cope with unexpected abnormal situations which are not considered in learning. (author)

  12. Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation

    Science.gov (United States)

    Carr, J. K.; Buchanan, L. E.; Schmidt, J. R.; Zanni, M. T.; Skinner, J. L.

    2013-01-01

    Urea/water is an archetypical “biological” mixture, and is especially well known for its relevance to protein thermodynamics, as urea acts as a protein denaturant at high concentration. This behavior has given rise to an extended debate concerning urea’s influence on water structure. Based on a variety of methods and of definitions of water structure, urea has been variously described as a structure-breaker, a structure-maker, or as remarkably neutral towards water. Because of its sensitivity to microscopic structure and dynamics, vibrational spectroscopy can help resolve these debates. We report experimental and theoretical spectroscopic results for the OD stretch of HOD/H2O/urea mixtures (linear IR, 2DIR, and pump-probe anisotropy decay) and for the CO stretch of urea-D4/D2O mixtures (linear IR only). Theoretical results are obtained using existing approaches for water, and a modification of a frequency map developed for acetamide. All absorption spectra are remarkably insensitive to urea concentration, consistent with the idea that urea only very weakly perturbs water structure. Both this work and experiments by Rezus and Bakker, however, show that water’s rotational dynamics are slowed down by urea. Analysis of the simulations casts doubt on the suggestion that urea immobilizes particular doubly hydrogen bonded water molecules. PMID:23841646

  13. Emission spectra of the species ablated from a solid target submerged in liquid: vibrational temperature of C2 molecules in water-confined geometry

    International Nuclear Information System (INIS)

    Sakka, Tetsuo; Saito, Kotaro; Ogata, Yukio H.

    2002-01-01

    Emission spectra of C 2 molecules produced at the water-graphite interface by pulsed laser irradiation were obtained at various delay times from the irradiation. Vibrational temperature was determined by the Boltzmann plot based on the vibrational bands in Δν=-1 branch of the Swan system. The results show that it was ca. 5000 K and did not change significantly with the delay time. With increasing the delay time up to ca. 500 ns the signal from the Swan band disappeared before the decrease of the vibrational temperature. The results were explained by the formation of a gas cavity and its collapse at several hundreds of nanoseconds from the laser pulse

  14. The Structural Heat Intercept-Insulation-Vibration Evaluation Rig (SHIVER)

    Science.gov (United States)

    Johnson, W. L.; Zoeckler, J. G.; Best-Ameen, L. M.

    2015-01-01

    NASA is currently investigating methods to reduce the boil-off rate on large cryogenic upper stages. Two such methods to reduce the total heat load on existing upper stages are vapor cooling of the cryogenic tank support structure and integration of thick multilayer insulation systems to the upper stage of a launch vehicle. Previous efforts have flown a 2-layer MLI blanket and shown an improved thermal performance, and other efforts have ground-tested blankets up to 70 layers thick on tanks with diameters between 2 3 meters. However, thick multilayer insulation installation and testing in both thermal and structural modes has not been completed on a large scale tank. Similarly, multiple vapor cooled shields are common place on science payload helium dewars; however, minimal effort has gone into intercepting heat on large structural surfaces associated with rocket stages. A majority of the vapor cooling effort focuses on metallic cylinders called skirts, which are the most common structural components for launch vehicles. In order to provide test data for comparison with analytical models, a representative test tank is currently being designed to include skirt structural systems with integral vapor cooling. The tank is 4 m in diameter and 6.8 m tall to contain 5000 kg of liquid hydrogen. A multilayer insulation system will be designed to insulate the tank and structure while being installed in a representative manner that can be extended to tanks up to 10 meters in diameter. In order to prove that the insulation system and vapor cooling attachment methods are structurally sound, acoustic testing will also be performed on the system. The test tank with insulation and vapor cooled shield installed will be tested thermally in the B2 test facility at NASAs Plumbrook Station both before and after being vibration tested at Plumbrooks Space Power Facility.

  15. Effect of low-temperature argon matrices on IR spectra and structure of flexible N-acetylglycine molecules

    International Nuclear Information System (INIS)

    Stepan'yan, S.G.; Ivanov, A.Yu.; Adamowicz, L.

    2016-01-01

    The influence of the matrix environment on structure and IR spectra of the N-acetylglycine conformers was studied. Based on the FTIR spectra of N-acetyl-glycine isolated in low temperature argon matrices we determined its conformational composition. The spectra bands of main and two minor conformers of N-acetylglycine were identified in the FTIR spectra. The structure of the observed conformers was stabilized by different intramolecular hydrogen bonds. The Gibbs free energies of the conformers (CCSD(T)/CBS method) were performed and population of the con-formers at 360 K were determined. They were 85.3% for the main conformer and 9.6 and 5.1% for the mi-nor N-acetylglycine conformers. We also determined size and shape of the cavities which were formed by embedding of the N-acetylglycine conformers in argon matrices during deposition. It was found that for the planar main conformer the most energetically preferred cavity was formed by substituting of 7 argon atoms. At the same time, bulky minor conformers were embedded in a cavity formed by substituting of 8 argon atoms. Complexation energies as well as the deformation energies of the argon crystal and conformers of N-acetylglycine were calculated. Also we determined values of the matrix shifts of vibrational frequencies of N-acetylglycine conformers.

  16. Spectra-structure correlations in NIR region: Spectroscopic and anharmonic DFT study of n-hexanol, cyclohexanol and phenol

    Science.gov (United States)

    Beć, Krzysztof B.; Grabska, Justyna; Czarnecki, Mirosław A.

    2018-05-01

    We investigated near-infrared (7500-4000 cm-1) spectra of n-hexanol, cyclohexanol and phenol in CCl4 (0.2 M) by using anharmonic quantum calculations. These molecules represent three major kinds of alcohols; linear and cyclic aliphatic, and aromatic ones. Vibrational second-order perturbation theory (VPT2) was employed to calculate the first overtones and binary combination modes and to reproduce the experimental NIR spectra. The level of conformational flexibility of these three alcohols varies from one stable conformer of phenol through four conformers of cyclohexanol to few hundreds conformers in the case of n-hexanol. To take into account the most relevant conformational population of n-hexanol, a systematic conformational search was performed. Accurate reproduction of the experimental NIR spectra was achieved and detailed spectra-structure correlations were obtained for these three alcohols. VPT2 approach provides less reliable description of highly anharmonic modes, i.e. OH stretching. In the present work this limitation was manifested in erroneous results yielded by VPT2 for 2νOH mode of cyclohexanol. To study the anharmonicity of this mode we solved the corresponding time-independent Schrödinger equation based on a dense-grid probing of the relevant vibrational potential. These results allowed for significant improvement of the agreement between the calculated and experimental 2νOH band of cyclohexanol. Various important biomolecules include similar structural units to the systems investigated here. A detailed knowledge on spectral properties of these three types of alcohols is therefore essential for advancing our understanding of NIR spectroscopy of biomolecules.

  17. The 'partial resonance' of the ring in the NLO crystal melaminium formate: study using vibrational spectra, DFT, HOMO-LUMO and MESP mapping.

    Science.gov (United States)

    Binoy, J; Marchewka, M K; Jayakumar, V S

    2013-03-01

    The molecular geometry and vibrational spectral investigations of melaminium formate, a potential material known for toxicity and NLO activity, has been performed. The FT IR and FT Raman spectral investigations of melaminium formate is performed aided by the computed spectra of melaminium formate, triazine, melamine, melaminium and formate ion, along with bond orders and PED, computed using the density functional method (B3LYP) with 6-31G(d) basis set and XRD data, to reveal intermolecular interactions of amino groups with neighbor formula units in the crystal, intramolecular H⋯H repulsion of amino group hydrogen with protonating hydrogen, consequent loss of resonance in the melaminium ring, restriction of resonance to N(3)C(1)N(1) moiety leading to special type resonance of the ring and the resonance structure of CO(2) group of formate ion. The 3D matrix of hyperpolarizability tensor components has been computed to quantify NLO activity of melamine, melaminium and melaminium formate and the hyperpolarizability enhancement is analyzed using computed plots of HOMO and LUMO orbitals. A new mechanism of proton transfer responsible for NLO activity has been suggested, based on anomalous IR spectral bands in the high wavenumber region. The computed MEP contour maps have been used to analyze the interaction of melaminium and formate ions in the crystal. Copyright © 2012 Elsevier B.V. All rights reserved.

  18. The `partial resonance' of the ring in the NLO crystal melaminium formate: Study using vibrational spectra, DFT, HOMO-LUMO and MESP mapping

    Science.gov (United States)

    Binoy, J.; Marchewka, M. K.; Jayakumar, V. S.

    2013-03-01

    The molecular geometry and vibrational spectral investigations of melaminium formate, a potential material known for toxicity and NLO activity, has been performed. The FT IR and FT Raman spectral investigations of melaminium formate is performed aided by the computed spectra of melaminium formate, triazine, melamine, melaminium and formate ion, along with bond orders and PED, computed using the density functional method (B3LYP) with 6-31G(d) basis set and XRD data, to reveal intermolecular interactions of amino groups with neighbor formula units in the crystal, intramolecular H⋯H repulsion of amino group hydrogen with protonating hydrogen, consequent loss of resonance in the melaminium ring, restriction of resonance to N3C1N1 moiety leading to special type resonance of the ring and the resonance structure of CO2 group of formate ion. The 3D matrix of hyperpolarizability tensor components has been computed to quantify NLO activity of melamine, melaminium and melaminium formate and the hyperpolarizability enhancement is analyzed using computed plots of HOMO and LUMO orbitals. A new mechanism of proton transfer responsible for NLO activity has been suggested, based on anomalous IR spectral bands in the high wavenumber region. The computed MEP contour maps have been used to analyze the interaction of melaminium and formate ions in the crystal.

  19. Reduction of the radiating sound of a submerged finite cylindrical shell structure by active vibration control.

    Science.gov (United States)

    Kim, Heung Soo; Sohn, Jung Woo; Jeon, Juncheol; Choi, Seung-Bok

    2013-02-06

    In this work, active vibration control of an underwater cylindrical shell structure was investigated, to suppress structural vibration and structure-borne noise in water. Finite element modeling of the submerged cylindrical shell structure was developed, and experimentally evaluated. Modal reduction was conducted to obtain the reduced system equation for the active feedback control algorithm. Three Macro Fiber Composites (MFCs) were used as actuators and sensors. One MFC was used as an exciter. The optimum control algorithm was designed based on the reduced system equations. The active control performance was then evaluated using the lab scale underwater cylindrical shell structure. Structural vibration and structure-borne noise of the underwater cylindrical shell structure were reduced significantly by activating the optimal controller associated with the MFC actuators. The results provide that active vibration control of the underwater structure is a useful means to reduce structure-borne noise in water.

  20. Reduction of the Radiating Sound of a Submerged Finite Cylindrical Shell Structure by Active Vibration Control

    Directory of Open Access Journals (Sweden)

    Seung-Bok Choi

    2013-02-01

    Full Text Available In this work, active vibration control of an underwater cylindrical shell structure was investigated, to suppress structural vibration and structure-borne noise in water. Finite element modeling of the submerged cylindrical shell structure was developed, and experimentally evaluated. Modal reduction was conducted to obtain the reduced system equation for the active feedback control algorithm. Three Macro Fiber Composites (MFCs were used as actuators and sensors. One MFC was used as an exciter. The optimum control algorithm was designed based on the reduced system equations. The active control performance was then evaluated using the lab scale underwater cylindrical shell structure. Structural vibration and structure-borne noise of the underwater cylindrical shell structure were reduced significantly by activating the optimal controller associated with the MFC actuators. The results provide that active vibration control of the underwater structure is a useful means to reduce structure-borne noise in water.

  1. Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods

    Science.gov (United States)

    Suresh, S.; Gunasekaran, S.; Srinivasan, S.

    2015-03-01

    The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  2. Structural characteristics and harmonic vibrational analysis of the stable conformer of 2,3-epoxypropanol by quantum chemical methods.

    Science.gov (United States)

    Arjunan, V; Rani, T; Santhanam, R; Mohan, S

    2012-10-01

    The FT-IR and FT-Raman spectra of H bond inner conformer of 2,3-epoxypropanol have been recorded in the regions 3700-400 and 3700-100 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The normal coordinate analysis was carried out to confirm the precision of the assignments. The structure of the conformers H bond inner and H bond outer1 were optimised and the structural characteristics were determined by density functional theory (DFT) using B3LYP and MP2 methods with 6-31G** and 6-311++G** basis sets. The vibrational frequencies were calculated in all these methods and were compared with the experimental frequencies which yield good agreement between observed and calculated frequencies. The electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Copyright © 2012 Elsevier B.V. All rights reserved.

  3. Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters: A density functional theory study

    International Nuclear Information System (INIS)

    Li Wei-Yin; Chen Fu-Yi

    2014-01-01

    We investigate the effects of shape and single-atom doping on the structural, optical absorption, Raman, and vibrational properties of Ag 13 , Ag 12 Cu 1 , Cu 13 , and Cu 12 Ag 1 clusters by using the (time-dependent) density functional theory. The results show that the most stable structures are cuboctahedron (COh) for Ag 13 and icosahedron (Ih) for Cu 13 , Ag 12 Cu 1core , and Cu 12 Ag 1sur . In the visible—near infrared optical absorption, the transitions consist of the interband and the intraband transitions. Moreover, red shifts are observed as follows: 1) clusters change from Ag 12 Cu 1core to Ag 13 to Ag 12 Cu 1sur with the same motifs, 2) the shapes of pure Ag 13 and Ag 12 Cu 1core clusters change from COh to Ih to decahedron (Dh), 3) the shape of Ag 12 Cu 1sur clusters changes from Ih to COh to Dh, and 4) the shapes of pure Cu 13 and Cu 12 Ag 1 clusters change from Ih to Dh to COh. All of the Raman and vibrational spectra exhibit many significant vibrational modes related to the shapes and the compositions of the clusters. The ranges of vibrational spectra of Ag 13 , Ag 12 Cu 1 or Cu 13 , and Cu 12 Ag 1 clusters become narrower and the vibrational intensities increase as the shape of the clusters changes from Ih to Dh to COh. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  4. Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations

    Science.gov (United States)

    Ucun, Fatih; Sağlam, Adnan; Güçlü, Vesile

    2007-06-01

    The molecular structures, vibrational frequencies and corresponding vibrational assignments of xanthine and its methyl derivatives (caffeine and theobromine) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d, p) basis set level. The calculations were utilized to the CS symmetries of the molecules. The obtained vibrational frequencies and optimised geometric parameters (bond lengths and bond angles) were seen to be well agreement with the experimental data. The used scale factors which have been obtained the ratio of the frequency values of the strongest peaks in the calculated and experimental spectra seem to cause the gained vibrations well corresponding to the experimental ones. Theoretical infrared intensities and Raman activities are also reported.

  5. Microwave spectra and molecular structures of (Z)-pent-2-en-4-ynenitrile and maleonitrile.

    Science.gov (United States)

    Halter, R J; Fimmen, R L; McMahon, R J; Peebles, S A; Kuczkowski, R L; Stanton, J F

    2001-12-12

    Accurate equilibrium structures have been determined for (Z)-pent-2-en-4-ynenitrile (8) and maleonitrile (9) by combining microwave spectroscopy data and ab initio quantum chemistry calculations. The microwave spectra of 10 isotopomers of 8 and 5 isotopomers of 9 were obtained using a pulsed nozzle Fourier transform microwave spectrometer. The ground-state rotational constants were adjusted for vibration-rotation interaction effects calculated from force fields obtained from ab initio calculations. The resultant equilibrium rotational constants were used to determine structures that are in very good agreement with those obtained from high-level ab initio calculations (CCSD(T)/cc-pVTZ). The geometric parameters in 8 and 9 are very similar; they also do not differ significantly from the all-carbon analogue, (Z)-hex-3-ene-1,5-diyne (7), the parent molecule for the Bergman cyclization. A small deviation from linearity about the alkyne and cyano linkages is observed for 7-9 and several related species where accurate equilibrium parameters are available. The data on 7-9 should be of interest to radioastronomy and may provide insights on the formation and interstellar chemistry of unsaturated species such as the cyanopolyynes.

  6. Vulnerability and floor spectra of seismically isolated structures

    International Nuclear Information System (INIS)

    Pham, K.H.

    2010-09-01

    This thesis was motivated by issues that arise regarding the use of the method of seismic isolation in the nuclear industry. Despite the research conducted during the last decades in the field of seismic isolation, many questions about the behavior of isolated structures remain. These questions concern, on the one hand, the vulnerability of these structures, due to an excursion (unexpected) in the post-linear domain, and on the other hand, phenomena that can lead to a significant excitation of none isolated modes. Furthermore, unlike previous work studying the seismic behavior of buildings, an important part of this thesis is devoted to the behavior of equipment through the study of floor spectra. Firstly, the probability of failure, in the case of nonlinear response of the superstructure, was studied with simple models, for different laws of nonlinear behavior and different types of support. Then, the effects of heavy damping were investigated and the mechanism of amplification of the response of non-isolated modes has been explained. To resolve the amplification problem of none isolated modes, the mixed isolated systems, combining passive isolation with semi-active devices, have been considered. The numerical analyses confirm the effectiveness of this approach. Finally, a series of shaking table tests on a simple model with two degrees of freedom was conducted. The model is equipped with a magneto-rheological damper which is controlled as a semi-active device. The comparison of the experimental results with those of numerical simulations shows that the models developed are able to represent satisfactorily the essential physical phenomena. (author)

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

    Science.gov (United States)

    Yang, Yang; Pan, Yayue; Guo, Ping

    2017-04-01

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

  8. Preparation, crystal structure, vibrational spectral and density functional studies of bis (4-nitrophenol)-2,4,6-triamino-1,3,5-triazine monohydrate

    Science.gov (United States)

    Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

    2013-10-01

    An organic-organic salt, bis (4-nitrophenol) 2,4,6-triamino 1,3,5-triazine monohydrate (BNPM) has been prepared by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in triclinic system with centrosymmetric space group P-1. IR and Raman spectra of BNPM have been recorded and analyzed. The study has been extended to confocal Raman spectral analysis. Band assignments have been made for the melamine and p-nitrophenol molecules. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory calculations using Firefly (PC GAMESS) Version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with the experimental one. The Mulliken charges, HOMO-LUMO orbital energies are calculated and analyzed. The chemical structure of the compound was established by 1H NMR and 13C NMR spectra.

  9. Diagnostics of the Raman spectral structure of the stretching vibrations of water by means of polarization CARS

    International Nuclear Information System (INIS)

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

    1988-01-01

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

  10. A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems

    Science.gov (United States)

    Petrenko, Taras; Rauhut, Guntram

    2017-03-01

    Vibrational configuration interaction theory is a common method for calculating vibrational levels and associated IR and Raman spectra of small and medium-sized molecules. When combined with appropriate configuration selection procedures, the method allows the treatment of configuration spaces with up to 1010 configurations. In general, this approach pursues the construction of the eigenstates with significant contributions of physically relevant configurations. The corresponding eigenfunctions are evaluated in the subspace of selected configurations. However, it can easily reach the dimension which is not tractable for conventional eigenvalue solvers. Although Davidson and Lanczos methods are the methods of choice for calculating exterior eigenvalues, they usually fall into stagnation when applied to interior states. The latter are commonly treated by the Jacobi-Davidson method. This approach in conjunction with matrix factorization for solving the correction equation (CE) is prohibitive for larger problems, and it has limited efficiency if the solution of the CE is based on Krylov's subspace algorithms. We propose an iterative subspace method that targets the eigenvectors with significant contributions to a given reference vector and is based on the optimality condition for the residual norm corresponding to the error in the solution vector. The subspace extraction and expansion are modified according to these principles which allow very efficient calculation of interior vibrational states with a strong multireference character in different vibrational structure problems. The convergence behavior of the method and its performance in comparison with the aforementioned algorithms are investigated in a set of benchmark calculations.

  11. Flow induced vibrations of the CLIC X-Band accelerating structures

    CERN Document Server

    Charles, Tessa; Boland, Mark; Riddone, Germana; Samoshkin, Alexandre

    2011-01-01

    Turbulent cooling water in the Compact Linear Collider (CLIC) accelerating structures will inevitably induce some vibrations. The maximum acceptable amplitude of vibrations is small, as vibrations in the accelerating structure could lead to beam jitter and alignment difficulties. A Finite Element Analysis model is needed to identify the conditions under which turbulent instabilities and significant vibrations are induced. Due to the orders of magnitude difference between the fluid motion and the structure’s motion, small vibrations of the structure will not contribute to the turbulence of the cooling fluid. Therefore the resonant conditions of the cooling channels presented in this paper, directly identify the natural frequencies of the accelerating structures to be avoided under normal operating conditions. In this paper a 2D model of the cooling channel is presented finding spots of turbulence being formed from a shear layer instability. This effect is observed through direct visualization and wavelet ana...

  12. Gold cluster carbonyls: saturated adsorption of CO on gold cluster cations, vibrational spectroscopy, and implications for their structures.

    Science.gov (United States)

    Fielicke, André; von Helden, Gert; Meijer, Gerard; Pedersen, David B; Simard, Benoit; Rayner, David M

    2005-06-15

    We report on the interaction of carbon monoxide with cationic gold clusters in the gas phase. Successive adsorption of CO molecules on the Au(n)(+) clusters proceeds until a cluster size specific saturation coverage is reached. Structural information for the bare gold clusters is obtained by comparing the saturation stoichiometry with the number of available equivalent sites presented by candidate structures of Au(n)(+). Our findings are in agreement with the planar structures of the Au(n)(+) cluster cations with n < or = 7 that are suggested by ion mobility experiments [Gilb, S.; Weis, P.; Furche, F.; Ahlrichs, R.; Kappes, M. M. J. Chem. Phys. 2001, 116, 4094]. By inference we also establish the structure of the saturated Au(n)(CO)(m)(+) complexes. In certain cases we find evidence suggesting that successive adsorption of CO can distort the metal cluster framework. In addition, the vibrational spectra of the Au(n)(CO)(m)(+) complexes in both the CO stretching region and in the region of the Au-C stretch and the Au-C-O bend are measured using infrared photodepletion spectroscopy. The spectra further aid in the structure determination of Au(n)(+), provide information on the structure of the Au(n)(+)-CO complexes, and can be compared with spectra of CO adsorbates on deposited clusters or surfaces.

  13. The effects of soil-structure interaction modeling techniques on in-structure response spectra

    International Nuclear Information System (INIS)

    Johnson, J.J.; Wesley, D.A.; Almajan, I.T.

    1977-01-01

    The structure considered for this investigation consisted of the reactor containment building (RCB) and prestressed concrete reactor vessel (PCRV) for a HTGR plant. A conventional lumped-mass dynamic model in three dimensions was used in the study. The horizontal and vertical response, which are uncoupled due to the symmetry of the structure, were determined for horizontal and vertical excitation. Five different site conditions ranging from competent rock to a soft soil site were considered. The simplified approach to the overall plant analysis utilized stiffness proportional composite damping with a limited amount of soil damping consistent with US NRC regulatory guidelines. Selected cases were also analyzed assuming a soil damping value approximating the theoretical value. The results from the simplified approach were compared to those determined by rigorously coupling the structure to a frequency independent half-space representation of the soil. Finally, equivalent modal damping ratios were found by matching the frequency response at a point within the coupled soil-structure system determined by solution of the coupled and uncoupled equations of motion. The basis for comparison of the aforementioned techniques was the response spectra at selected locations within the soil-structure system. Each of the five site conditions was analyzed and in-structure response spectra were generated. The response spectra were combined to form a design envelope which encompasses the entire range of site parameters. Both the design envelopes and the site-by-site results were compared

  14. Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: Gliclazide

    Science.gov (United States)

    Karakaya, Mustafa; Kürekçi, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Çırak, Çağrı

    2015-01-01

    In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found.

  15. Vibrational spectra of Cs2Cu(SO4)2·6H2O and Cs2Cu(SeO4)2·nH2O (n = 4, 6) with a crystal structure determination of the Tutton salt Cs2Cu(SeO4)2·6H2O

    Science.gov (United States)

    Wildner, M.; Marinova, D.; Stoilova, D.

    2016-02-01

    The solubility in the three-component systems Cs2SO4-CuSO4-H2O and Cs2SeO4-CuSeO4-H2O have been studied at 25 °C. The experimental results show that double salts, Cs2Cu(SO4)2·6H2O and Cs2Cu(SeO4)2·4H2O, crystallize from the ternary solutions within large concentration ranges. Crystals of Cs2Cu(SeO4)2·6H2O were synthesized at somewhat lower temperatures (7-8 °C). The thermal dehydration of the title compounds was studied by TG, DTA and DSC methods and the respective dehydration schemes are proposed. The calculated enthalpies of dehydration (ΔHdeh) have values of: 434.2 kJ mol-1 (Cs2Cu(SeO4)2·6H2O), 280.9 kJ mol-1 (Cs2Cu(SeO4)2·4H2O), and 420.2 kJ mol-1 (the phase transition of Cs2Cu(SO4)2·6H2O into Cs2Cu(SO4)2·H2O). The crystal structure of Cs2Cu(SeO4)2ṡ6H2O was determined from single crystal X-ray diffraction data. It belongs to the group of Tutton salts, crystallizing isotypic to the respective sulfate in a monoclinic structure which is characterized by isolated Cu(H2O)6 octahedra and SeO4 tetrahedra, interlinked by hydrogen bonds and [9]-coordinated Cs+ cations. Infrared spectra of the cesium copper compounds are presented and discussed with respect to both the normal modes of the tetrahedral ions and the water molecules. The analysis of the infrared spectra of the double compounds reveals that the distortion of the selenate tetrahedra in Cs2Cu(SeO4)2·4H2O is stronger than those in Cs2Cu(SeO4)2·6H2O in agreement with the structural data. Matrix-infrared spectroscopy was applied to confirm this claim - Δν3 for SO4 2 - ions matrix-isolated in Cs2Cu(SeO4)2·6H2O has a value of 35 cm-1 and that of the same ions included in Cs2Cu(SeO4)2·4H2O - 84 cm-1. This spectroscopic finding is due to the formation of strong covalent bands Cu-OSO3 on one hand, and on the other to the stronger deformation of the host SeO4 2 - tetrahedra in Cs2Cu(SeO4)2·4H2O as compared to those in Cs2Cu(SeO4)2·6H2O. The strength of the hydrogen bonds as deduced from the

  16. A periodic piezoelectric smart structure with the integrated passive/active vibration-reduction performances

    Science.gov (United States)

    Wang, Yuxi; Niu, Shengkai; Hu, Yuantai

    2017-06-01

    The paper proposes a new piezoelectric smart structure with the integrated passive/active vibration-reduction performances, which is made of a series of periodic structural units. Every structural unit is made of two layers, one is an array of piezoelectric bimorphs (PBs) and one is an array of metal beams (MBs), both are connected as a whole by a metal plate. Analyses show that such a periodic smart structure possesses two aspects of vibration-reduction performance: one comes from its phonon crystal characteristics which can isolate those vibrations with the driving frequency inside the band gap(s). The other one comes from the electromechanical conversion of bent PBs, which is actively aimed at those vibrations with the driving frequency outside the band gap(s). By adjusting external inductance, the equivalent circuit of the proposed structure can be forced into parallel resonance such that most of the vibration energy is converted into electrical energy for dissipation by a resistance. Thus, an external circuit under the parallel resonance state is equivalent to a strong damping to the interrelated vibrating structure, which is just the action mechanism of the active vibration reduction performance of the proposed smart structure.

  17. Influence of Structural Periodicity on Vibration Transmission in a Multi-Storey Wooden Building

    DEFF Research Database (Denmark)

    Andersen, Lars Vabbersgaard

    2013-01-01

    Noise is a nuisance to people, and buildings should therefore be designed to prevent propagation of sound and vibration in the audible frequency range as well as the range of frequencies relevant to whole-body vibrations of humans. In heavy structures made of concrete and masonry, a source...

  18. Nondestructive structural evaluation of wood floor systems with a vibration technique.

    Science.gov (United States)

    Xiping Wang; Robert J. Ross; Lawrence Andrew Soltis

    2002-01-01

    The objective of this study was to determine if transverse vibration methods could be used to effectively assess the structural integrity of wood floors as component systems. A total of 10 wood floor systems, including 3 laboratory-built floor sections and 7 in-place floors in historic buildings, were tested. A forced vibration method was applied to the floor systems...

  19. Non-equilibrium effects evidenced by vibrational spectra during the coil-to-globule transition in poly(N-isopropylacrylamide) subjected to an ultrafast heating-cooling cycle.

    Science.gov (United States)

    Deshmukh, Sanket A; Kamath, Ganesh; Suthar, Kamlesh J; Mancini, Derrick C; Sankaranarayanan, Subramanian K R S

    2014-03-14

    Molecular dynamics simulations in conjunction with finite element calculations are used to explore the conformational dynamics of a thermo-sensitive oligomer, namely poly(N-isopropylacrylamide) (PNIPAM), subjected to an ultra-fast heating-cooling cycle. Finite element (FE) calculations were used to predict the temperature profile resulting from laser-induced heating of the polymer-aqueous system. The heating rate (∼0.6 K ps(-1)) deduced from FE calculations was used to heat an aqueous solution of PNIPAM consisting of 30 monomeric units (30-mer) from 285 K to 315 K. Non-equilibrium effects arising from the ultra-fast heating-cooling cycle results in a hysteresis during the coil-to-globule transition. The corresponding atomic scale conformations were characterized by monitoring the changes in the vibrational spectra, which provided a reliable metric to study the coil-to-globule transition in PNIPAM and vice-versa across the LCST. The vibrational spectra of bonds involving atoms from the oligomer backbone and the various side-groups (amide I, amide II, and the isopropyl group of PNIPAM) of the oligomers were analyzed to study the conformational changes in the oligomer corresponding to the observed hysteresis. The differences in the vibrational spectra calculated at various temperatures during heating and cooling cycles were used to understand the coil-to-globule and globule-to-coil transitions in the PNIPAM oligomer and identify the changes in the relative interactions between various atoms in the backbone and in the side groups of the oligomer with water. The shifts in the computed vibrational spectral peaks and the changes in the intensity of peaks for the different regions of PNIPAM, seen across the LCST during the heating cycle, are in good agreement with previous experimental studies. The changes in the radius of gyration (Rg) and vibrational spectra for amide I and amide II regions of PNIPAM suggest a clear coil-to-globule transition at ∼301 K during the

  20. Theoretical Study on Vibrational Spectra, Detonation Properties and Pyrolysis Mechanism for Cyclic 2-Diazo-4,6-dinitrophenol

    Science.gov (United States)

    Li, Xiao-hong; Yin, Geng-xin; Zhang, Xian-zhou

    2012-10-01

    Based on the full optimized molecular geometrical structures at the DFT-B3LYP/6-311+G** level, there exists intramolecular hydrogen bond interaction for cyclic 2-diazo-4,6-dinitrophenol. The assigned infrared spectrum is obtained and used to compute the thermodynamic properties. The results show that there are four main characteristic regions in the calculated IR spectra of the title compound. The detonation velocities and pressures are also evaluated by using Kamlet-Jacobs equations based on the calculated density and condensed phase heat of formation. Thermal stability and the pyrolysis mechanism of 2-diazo-4,6-dinitrophenol are investigated by calculating the bond dissociation energies at the B3LYP/6-311+G** level.

  1. Electronic spectra and structures of some biologically important xanthines

    Science.gov (United States)

    Shukla, M. K.; Mishra, P. C.

    1994-08-01

    Electronic absorption and fluorescence spectra of aqueous solutions of xanthine, caffeine, theophylline and theobromine have been studied at different pH. The observed spectra have been interpreted in terms of neutral and ionic forms of the molecules with the help of molecular orbital calculations. At neutral and acidic pH, the spectra can be assigned to the corresponding most stable neutral forms, with the exception that the fluorescence of xanthine at acidic pH appears to originate from the lowest singlet excited state of a cation of the molecule. At alkaline pH, xanthine and theophylline exist mainly as their monoanions. In xanthine and theophylline at alkaline pH, fluorescence originates from the lowest singlet excited state of the corresponding anion. However, in caffeine and theobromine, even at alkaline pH, fluorescence belongs to the neutral species. On the whole, the properties of xanthine are quite different from those of the methyl xanthines.

  2. A study of vibrational spectra and investigations of charge transfer and chemical bonding features of 2-chloro benzimidazole based on DFT computations

    Science.gov (United States)

    Muthunatesan, S.; Ragavendran, V.

    2015-01-01

    Benzimidazoles are bicyclic heteroatomic molecules. Polycyclic heteroatomic molecules have extensive coupling of different modes leading to strong coupling of force constants associated with the various chemical bonds of the molecules. To carry out a detailed vibrational spectroscopic analysis of such a bicyclic heteroatomic molecule, FT-IR and FT-Raman spectra of 2-chloro benzimidazole (CBZ) have been recorded in the condensed phase. Density Functional Theory calculations in the B3LYP/6-31G* level have been carried out to determine the optimized geometry and vibrational frequencies. In order to obtain a close agreement between theoretical and observed frequencies and hence to perform a reliable assignment, the theoretical DFT force field was transformed from Cartesian to local symmetry co-ordinates and then scaled empirically using SQM methodology. The SQM treatment resulted in a RMS deviation of 9.4 cm-1. For visual comparison, the observed and calculated spectra are presented on a common wavenumber scale. From the NBO analysis, the electron density (ED) charge transfers in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The calculated Homo and Lumo energies show that charge transfer occurs within the molecule. The results obtained from the vibrational, NBO and HOMO-LUMO analyses have been properly tabulated.

  3. An adjoint method of sensitivity analysis for residual vibrations of structures subject to impacts

    Science.gov (United States)

    Yan, Kun; Cheng, Gengdong

    2018-03-01

    For structures subject to impact loads, the residual vibration reduction is more and more important as the machines become faster and lighter. An efficient sensitivity analysis of residual vibration with respect to structural or operational parameters is indispensable for using a gradient based optimization algorithm, which reduces the residual vibration in either active or passive way. In this paper, an integrated quadratic performance index is used as the measure of the residual vibration, since it globally measures the residual vibration response and its calculation can be simplified greatly with Lyapunov equation. Several sensitivity analysis approaches for performance index were developed based on the assumption that the initial excitations of residual vibration were given and independent of structural design. Since the resulting excitations by the impact load often depend on structural design, this paper aims to propose a new efficient sensitivity analysis method for residual vibration of structures subject to impacts to consider the dependence. The new method is developed by combining two existing methods and using adjoint variable approach. Three numerical examples are carried out and demonstrate the accuracy of the proposed method. The numerical results show that the dependence of initial excitations on structural design variables may strongly affects the accuracy of sensitivities.

  4. Sensitivity analysis of the stiffness between the frame structure and the frequency and vibration mode

    Science.gov (United States)

    Chen, Wenyuan

    2018-03-01

    The modal parameters such as natural frequency and vibration mode of the frame structure of the layer stiffness sensitivity is inconsistent. This article focuses on the theoretical derivation of the frequency and mode of the frame structure layer stiffness of the first-order sensitivity. The numerical examples show that the frame structure of layer stiffness higher than with the first order sensitivity vibration frequency.

  5. Acoustic and Vibration Control for an Underwater Structure under Mechanical Excitation

    Directory of Open Access Journals (Sweden)

    Shi-Jian Zhu

    2014-01-01

    Full Text Available Acoustic and vibration control for an underwater structure under mechanical excitation has been investigated by using negative feedback control algorithm. The underwater structure is modeled with cylindrical shells, conical shells, and circular bulkheads, of which the motion equations are built with the variational approach, respectively. Acoustic property is analyzed by the Helmholtz integration formulation with boundary element method. Based on negative feedback control algorithm, a control loop with a coupling use of piezoelectric sensor and actuator is built, and accordingly some numerical examples are carried out on active control of structural vibration and acoustic response. Effects of geometrical and material parameters on acoustic and vibration properties are investigated and discussed.

  6. Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.; Jürgensen, Vibeke Würtz; Claussen, Anetta

    2006-01-01

    and experimental approach. The systems we have studied systematically are the amino acids (L-alanine, L-tryptophan, and L-histidine), peptides (N-acetyl L-alanine N'-methyl amide, N-acetyl L-tryptophan N'-methyl amide, N-acetyl L-histidine N'-methyl amide, L-alanyl L-alanine, tri-L-serine, N-acetyl L-alanine L......+disp, RHF, MP2, and DFT methodologies for the modeling studies with the goal of interpreting the experimentally measured vibrational spectra for these molecules to the greatest extent possible and to use this combined approach to understand the structure, function, and electronic properties......We report on our work with vibrational absorption, vibrational circular dichroism, Raman scattering, Raman optical activity, and surface-enhanced Raman spectroscopy to study protein and DNA structure, hydration, and the binding of ligands, drugs, pesticides, or herbicides via a combined theoretical...

  7. Vibration and acoustic frequency spectra for industrial process modeling using selective fusion multi-condition samples and multi-source features

    Science.gov (United States)

    Tang, Jian; Qiao, Junfei; Wu, ZhiWei; Chai, Tianyou; Zhang, Jian; Yu, Wen

    2018-01-01

    Frequency spectral data of mechanical vibration and acoustic signals relate to difficult-to-measure production quality and quantity parameters of complex industrial processes. A selective ensemble (SEN) algorithm can be used to build a soft sensor model of these process parameters by fusing valued information selectively from different perspectives. However, a combination of several optimized ensemble sub-models with SEN cannot guarantee the best prediction model. In this study, we use several techniques to construct mechanical vibration and acoustic frequency spectra of a data-driven industrial process parameter model based on selective fusion multi-condition samples and multi-source features. Multi-layer SEN (MLSEN) strategy is used to simulate the domain expert cognitive process. Genetic algorithm and kernel partial least squares are used to construct the inside-layer SEN sub-model based on each mechanical vibration and acoustic frequency spectral feature subset. Branch-and-bound and adaptive weighted fusion algorithms are integrated to select and combine outputs of the inside-layer SEN sub-models. Then, the outside-layer SEN is constructed. Thus, "sub-sampling training examples"-based and "manipulating input features"-based ensemble construction methods are integrated, thereby realizing the selective information fusion process based on multi-condition history samples and multi-source input features. This novel approach is applied to a laboratory-scale ball mill grinding process. A comparison with other methods indicates that the proposed MLSEN approach effectively models mechanical vibration and acoustic signals.

  8. Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide

    Science.gov (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

    2013-09-01

    In the present work, the experimental and theoretical vibrational spectra of 4-chlorobenzothioamide were investigated. The FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of 4-chlorobenzothioamide in the solid phase were recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared and Raman intensities of the title molecule in the ground state were calculated using ab initio Hartree-Fock and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 4-chlorobenzothioamide was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯S hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

  9. Structures in semiclassical spectra: a question of scale

    International Nuclear Information System (INIS)

    Berry, M.V.

    1984-01-01

    Theories of semiclassical bound state spectra for systems with N freedoms are reviewed, emphasizing the different features occurring on successively finer scales of energy E, measured in terms of h/2π, and attempting to correlate these with whether the underlying classical motion is regular or irregular. (Auth.)

  10. Adaptation of high viscous dampers (HVD) for essential decreasing of in-structure floor response spectra

    International Nuclear Information System (INIS)

    Kostarev, V.V.; Petrenko, A.V.; Vasilyev, P.S.; Reinsch, K.-H.

    2005-01-01

    This paper concerns a further development of High Viscous Damper (HVD) approach for essential decreasing of structure's floor response spectra. Usually restraining of components and pipelines by HVD is used for significant decreasing of operational vibration and seismic loads. A new approach consists of dampers installation for essential upgrading of a whole system's damping that is much more efficient in both technical and economical points of view than restraining of each component of the system. In that way using of HVD means high energy dissipation for whole dynamic system 'Building-Components' subjected to the base seismic or other extreme load excitation. The specific feature of each NPP site is an existing of a few closely spaced buildings: reactor building, turbine hall and so on. As the rule such buildings play sufficiently different roles in NPP operation and therefore have sufficiently different design, natural frequencies (periods) and distortion of floors and different rocking modes on a soil. The main idea explained in the paper is an interconnection of buildings by HVD. Then differences in their mechanical properties provide their out-of-phase relative motions during an earthquake and therefore effective dissipative work provided by HVD devices. At the same time implementation of HVD approach allows to eliminate possible interactions and collisions in the gaps between building structures that wears potential threat of building failure. The detailed 3D finite element models of reactor building, turbine hall and special building were developed for NPP with VVER-1000 MWt reactor type. Performed analysis has shown high efficiency of suggested approach for protection of buildings, structures, systems and components against seismic and other impacts. (authors)

  11. The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine-cytosine base pairs in Watson-Crick and Hoogsteen configurations.

    Science.gov (United States)

    Bende, Attila; Muntean, Cristina M

    2014-03-01

    The theoretical IR and Raman spectra of the guanine-cytosine DNA base pairs in Watson-Crick and Hoogsteen configurations were computed using DFT method with M06-2X meta-hybrid GGA exchange-correlation functional, including the anharmonic corrections and solvent effects. The results for harmonic frequencies and their anharmonic corrections were compared with our previously calculated values obtained with the B3PW91 hybrid GGA functional. Significant differences were obtained for the anharmonic corrections calculated with the two different DFT functionals, especially for the stretching modes, while the corresponding harmonic frequencies did not differ considerable. For the Hoogtseen case the H⁺ vibration between the G-C base pair can be characterized as an asymmetric Duffing oscillator and therefore unrealistic anharmonic corrections for normal modes where this proton vibration is involved have been obtained. The spectral modification due to the anharmonic corrections, solvent effects and the influence of sugar-phosphate group for the Watson-Crick and Hoogsteen base pair configurations, respectively, were also discussed. For the Watson-Crick case also the influence of the stacking interaction on the theoretical IR and Raman spectra was analyzed. Including the anharmonic correction in our normal mode analysis is essential if one wants to obtain correct assignments of the theoretical frequency values as compared with the experimental spectra.

  12. Control of 2D Flexible Structures by Confinement of Vibrations and Regulation of Their Energy Flow

    Directory of Open Access Journals (Sweden)

    Fakhreddine Landolsi

    2009-01-01

    Full Text Available In this paper, we investigate the control of 2D flexible structures by vibration confinement and the regulation of their energy flow along prespecified spatial paths. A discretized-model-based feedback strategy, aiming at confining and suppressing simultaneously the vibration, is proposed. It is assumed that the structure consists of parts that are sensitive to vibrations. The control design introduces a new pseudo-modal matrix derived from the computed eigenvectors of the discretized model. Simulations are presented to show the efficacy of the proposed control law. A parametric study is carried out to examine the effects of the different control parameters on the simultaneous confinement and suppression of vibrations. In addition, we conducted a set of simulations to investigate the flow control of vibrational energy during the confinement-suppression process. We found that the energy flow can be regulated via a set of control parameters for different confinement configurations.

  13. Calculation of exact vibrational spectra for P{sub 2}O and CH{sub 2}NH using a phase space wavelet basis

    Energy Technology Data Exchange (ETDEWEB)

    Halverson, Thomas, E-mail: tom.halverson@ttu.edu; Poirier, Bill [Department of Chemistry and Biochemistry and Department of Physics, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States)

    2014-05-28

    ‘‘Exact” quantum dynamics calculations of vibrational spectra are performed for two molecular systems of widely varying dimensionality (P{sub 2}O and CH{sub 2}NH), using a momentum-symmetrized Gaussian basis. This basis has been previously shown to defeat exponential scaling of computational cost with system dimensionality. The calculations were performed using the new “SWITCHBLADE” black-box code, which utilizes both dimensionally independent algorithms and massive parallelization to compute very large numbers of eigenstates for any fourth-order force field potential, in a single calculation. For both molecules considered here, many thousands of vibrationally excited states were computed, to at least an “intermediate” level of accuracy (tens of wavenumbers). Future modifications to increase the accuracy to “spectroscopic” levels, along with other potential future improvements of the new code, are also discussed.

  14. Identification, detection, and validation of vibrating structures: a signal processing approach

    International Nuclear Information System (INIS)

    Candy, J.V.; Lager, D.L.

    1979-01-01

    This report discusses the application of modern signal processing techniques to characterize parameters governing the vibrational response of a structure. Simulated response data is used to explore the feasibility of applying these techniques to various structural problems. On-line estimator/indentifiers are used to estimate structural parameters, validate designed structures, and detect structural failure when used with a detector

  15. Structural and vibrational study of 8-hydroxyquinoline-2-carboxaldehyde isonicotinoyl hydrazone - A potential metal-protein attenuating compound (MPAC) for the treatment of Alzheimer's disease

    Science.gov (United States)

    de Freitas, Leonardo Viana; da Silva, Cecilia C. P.; Ellena, Javier; Costa, Luiz Antônio Sodré; Rey, Nicolás A.

    2013-12-01

    A comprehensive structural and vibrational study of the potential metal-protein attenuating compound 8-hydroxyquinoline-2-carboxaldehyde isonicotinoyl hydrazone is reported. X-ray diffraction data, as well as FT-IR and Raman frequencies, were compared with the respective theoretical values obtained from DFT calculations. Theory agrees well with experiment. In this context, an attempt of total assignment concerning the FT-IR and Raman spectra of the title compound was performed, shedding new light on previous partial assignments published elsewhere.

  16. Effect of surface structure on catalytic reactions: A sum frequency generation surface vibrational spectroscopy study

    International Nuclear Information System (INIS)

    McCrea, Keith R.

    2001-01-01

    In the results discussed above, it is clear that Sum Frequency Generation (SFG) is a unique tool that allows the detection of vibrational spectra of adsorbed molecules present on single crystal surfaces under catalytic reaction conditions. Not only is it possible to detect active surface intermediates, it is also possible to detect spectator species which are not responsible for the measured turnover rates. By correlating high-pressure SFG spectra under reaction conditions and gas chromatography (GC) kinetic data, it is possible to determine which species are important under reaction intermediates. Because of the flexibility of this technique for studying surface intermediates, it is possible to determine how the structures of single crystal surfaces affect the observed rates of catalytic reactions. As an example of a structure insensitive reaction, ethylene hydrogenation was explored on both Pt(111) and Pt(100). The rates were determined to be essentially the same. It was observed that both ethylidyne and di-(sigma) bonded ethylene were present on the surface under reaction conditions on both crystals, although in different concentrations. This result shows that these two species are not responsible for the measured turnover rate, as it would be expected that one of the two crystals would be more active than the other, since the concentration of the surface intermediate would be different on the two crystals. The most likely active intermediates are weakly adsorbed molecules such as(pi)-bonded ethylene and ethyl. These species are not easily detected because their concentration lies at the detection limit of SFG. The SFG spectra and GC data essentially show that ethylene hydrogenation is structure insensitive for Pt(111) and Pt(100). SFG has proven to be a unique and excellent technique for studying adsorbed species on single crystal surfaces under high-pressure catalytic reactions. Coupled with kinetic data obtained from gas chromatography measurements, it can

  17. Influence of vibration on structure rheological properties of a highly concentrated suspension

    Science.gov (United States)

    Ouriev Uriev, Boris N.; Uriev, Naum B.

    2005-08-01

    The influence of mechanical vibration on the flow properties of a highly concentrated multiphase food system is explored in this work. An experimental set-up was designed and adapted to a conventional rotational rheometer with precise rheological characterization capability. A number of calibration tests were performed prior to fundamental experiments with a highly concentrated chocolate suspension. Also, the prediction of wall slippage in shear flow under vibration was evaluated. Analysis of the boundary conditions shows that no side effects such as wall slippage or the Taylor effect were present during the shear experiment under vibration. It was found that superposition of mechanical vibration and shear flow radically decreases the shear viscosity. Comparison between reference shear viscosities at specified shear rates and those measured under vibration shows considerable differences in flow properties. Conversion of the behaviour of the concentrated suspension from strongly shear-thinning to Newtonian flow is reported. Also, the appearance of vibration-induced dilatancy as a new phenomenon is described. It is suggested to relate such phenomena to the non-equilibrium between structure formation and disintegration under vibration and hydrodynamic forces of shear flow. The influence of vibration on structure formation can be well observed during measurement of the yield value of the chocolate suspension under vibration. Comparison with reference data shows how sensitive the structure of the concentrated suspension is to vibration in general. The effects and observations revealed provide a solid basis for further fundamental investigations of structure formation regularities in the flow of any highly concentrated system. The results also show the technological potential for non-conventional treatment of concentrated, multiphase systems.

  18. Molecular structure, vibrational, HOMO-LUMO, MEP and NBO analysis of hafnium selenite

    Science.gov (United States)

    Yankova, Rumyana; Genieva, Svetlana; Dimitrova, Ginka

    2017-08-01

    In hydrothermal condition hafnium selenite with estimated chemical composition Hf(SeO3)2·n(H2O) was obtained and characterized by powder X-Ray diffraction, IR spectroscopy and thermogravimetrical analysis. The composition of the obtained crystalline phase was established as dihydrate of tetraaqua complex of the hafnium selenite [Hf(SeO3)2(H2O)4]·2H2O. The results of the thermogravimetrical analysis are shown that the two hydrated water molecules are released in the temperature interval 80-110°C, while the four coordinated water molecules - at 210-300°C. By DFT method, with Becke's three parameter exchange-functional combined with gradient-corrected correlation functional of Lee, Yang and Parr and 6-31G(d), 6-311 + G(d,p) basis sets and LANL2DZ for Hf atom were calculated the molecular structure, vibrational frequencies and thermodynamic properties of the structure. The UV-Vis spectra and electronic properties are presented. The energy and oscillator strength calculated by time-dependent density functional theory corresponds well with the experimental ones. Molecular electrostatic potential (MEP) was performed. Mulliken population analysis on atomic charges was also calculated. The stability and intramolecular interactions are interpreted by NBO analysis.

  19. Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces

    Science.gov (United States)

    Bajaj, Pushp; Wang, Xiao-Gang; Carrington, Tucker; Paesani, Francesco

    2018-03-01

    Full-dimensional vibrational spectra are calculated for both X-(H2O) and X-(D2O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential energy functions (PEFs), namely, Thole-type model energy (TTM-nrg) and many-body energy (MB-nrg), using the symmetry-adapted Lanczos algorithm with a product basis set including all six vibrational coordinates. Although both TTM-nrg and MB-nrg PEFs are derived from coupled-cluster single double triple-F12 data obtained in the complete basis set limit, they differ in how many-body effects are represented at short range. Specifically, while both models describe long-range interactions through the combination of two-body dispersion and many-body classical electrostatics, the relatively simple Born-Mayer functions employed in the TTM-nrg PEFs to represent short-range interactions are replaced in the MB-nrg PEFs by permutationally invariant polynomials to achieve chemical accuracy. For all dimers, the MB-nrg vibrational spectra are in close agreement with the available experimental data, correctly reproducing anharmonic and nuclear quantum effects. In contrast, the vibrational frequencies calculated with the TTM-nrg PEFs exhibit significant deviations from the experimental values. The comparison between the TTM-nrg and MB-nrg results thus reinforces the notion that an accurate representation of both short-range interactions associated with electron density overlap and long-range many-body electrostatic interactions is necessary for a correct description of hydration phenomena at the molecular level.

  20. FTIR and FT-Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5-bromouracil

    Czech Academy of Sciences Publication Activity Database

    Rastogi, V.K.; Palafox, M. A.; Mittal, L.; Peica, N.; Keifer, W.; Lang, Kamil; Ojha, S.P.

    2007-01-01

    Roč. 38, č. 10 (2007), s. 1227-1241 ISSN 0377-0486 Institutional research plan: CEZ:AV0Z40320502 Keywords : FTIR and FT-Raman spectra * density functional computations * molecular geometry Subject RIV: CA - Inorganic Chemistry Impact factor: 3.514, year: 2007

  1. Simultaneous measurements of global vibrational spectra and dephasing times of molecular vibrational modes by broadband time-resolved coherent anti-Stokes Raman scattering spectrography

    International Nuclear Information System (INIS)

    Yin Jun; Yu Ling-Yao; Liu Xing; Wan Hui; Lin Zi-Yang; Niu Han-Ben

    2011-01-01

    In broadband coherent anti-Stokes Raman scattering (CARS) spectroscopy with supercontinuum (SC), the simultaneously detectable spectral coverage is limited by the spectral continuity and the simultaneity of various spectral components of SC in an enough bandwidth. By numerical simulations, the optimal experimental conditions for improving the SC are obtained. The broadband time-resolved CARS spectrography based on the SC with required temporal and spectral distributions is realised. The global molecular vibrational spectrum with well suppressed nonresonant background noise can be obtained in a single measurement. At the same time, the measurements of dephasing times of various molecular vibrational modes can be conveniently achieved from intensities of a sequence of time-resolved CARS signals. It will be more helpful to provide a complete picture of molecular vibrations, and to exhibit a potential to understand not only both the solvent dynamics and the solute-solvent interactions, but also the mechanisms of chemical reactions in the fields of biology, chemistry and material science. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

  2. Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethyl cyclopropene V. 3,3-Dimethyl-1-(trimethylgermyl)cyclopropene

    Science.gov (United States)

    De Maré, G. R.; Panchenko, Yu. N.; Abramenkov, A. V.; Baird, M. S.; Tverezovsky, V. V.; Nizovtsev, A. V.; Bolesov, I. G.

    2004-02-01

    3,3-Dimethyl-1-(trimethylgermyl)cyclopropene ( I) was synthesised using a standard procedure. The IR and Raman spectra of I in the liquid phase were measured. The molecular geometry of I was optimised completely at the HF/6-31G* level. The HF/6-31G*//HF/6-31G* force field was calculated and scaled using the set of scale factors transferred from those determined previously for scaling the theoretical force fields of 3,3-dimethylbutene-1 and 1-methyl-, 1,2-dimethyl-, and 3,3-dimethylcyclopropene. The assignments of the observed vibrational bands were performed using the theoretical frequencies calculated from the scaled HF/6-31G*//HF/6-31G* force field and the ab initio values of the IR intensities, Raman cross-sections and depolarisation ratios. The theoretical spectra are given. The completely optimised structural parameters of I and its vibrational frequencies are compared with corresponding data of related molecules.

  3. Variant of multimodal vibration damping of electroviscoelastic structures by appropriate choice of external electric circuit parameters

    Directory of Open Access Journals (Sweden)

    Dmitrii A. Oshmarin

    2016-09-01

    Full Text Available In technical applications it takes place the problem of vibration damping in certain regions of the structure, at the location of optical sensors for instance, at any external dynamic excitations with no mass increase and no changes in spectral portrait. In order to solve these problems it is widespread the use of special damping devices: piezoelectric elements connected to external electric circuits and attached to the structure. It became possible due to piezoelectric effect, which provides transformation of part of energy of vibrations into electric one, which is dissipated in external electric circuit. So that by using appropriate electric circuits one may dissipate internal energy and therefore reduce structural vibrations in definite frequency range. As a rule, external circuit of single branch, which shunts single piezoelectric element, allows vibration damping on one certain frequency. Due to the fact, that practical applications usually include requirements of damping of several modes by one and the same technical devices, the problem of multimodal vibration damping in smart-structures is rather acute. The objective of this paper is the study of possibility of vibration damping on several modes by using single external series RL-circuit, connected to electrodes of single piezoelectric element on the basis of solution of problems on natural and forced steady-state vibrations of electroelastic systems with external electric circuits.

  4. A Review on Eigenstructure Assignment Methods and Orthogonal Eigenstructure Control of Structural Vibrations

    Directory of Open Access Journals (Sweden)

    Mohammad Rastgaar

    2009-01-01

    Full Text Available This paper provides a state-of-the-art review of eigenstructure assignment methods for vibration cancellation. Eigenstructure assignment techniques have been widely used during the past three decades for vibration suppression in structures, especially in large space structures. These methods work similar to mode localization in which global vibrations are managed such that they remain localized within the structure. Such localization would help reducing vibrations more effectively than other methods of vibration cancellation, by virtue of confining the vibrations close to the source of disturbance. The common objective of different methods of eigenstructure assignment is to provide controller design freedom beyond pole placement, and define appropriate shapes for the eigenvectors of the systems. These methods; however, offer a large and complex design space of options that can often overwhelm the control designer. Recent developments in orthogonal eigenstructure control offers a significant simplification of the design task while allowing some experience-based design freedom. The majority of the papers from the past three decades in structural vibration cancellation using eigenstructure assignment methods are reviewed, along with recent studies that introduce new developments in eigenstructure assignment techniques.

  5. Structural, Electronic, Magnetic, and Vibrational Properties of Graphene and Silicene: A First-Principles Perspective

    KAUST Repository

    Kaloni, Thaneshwor P.

    2013-01-01

    This thesis covers the structural, electronic, magnetic, and vibrational properties of graphene and silicene. In Chapter I, we will start with an introduction to graphene and silicene. In Chapter II, we will briefly discuss about the methodology (i

  6. Piezoelectric Tailoring with Enhanced Electromechanical Coupling for Concurrent Vibration Control of Mistuned Periodic Structures

    National Research Council Canada - National Science Library

    Wang, Kon-Well

    2006-01-01

    The objective of this research is to advance the state of the art of vibration control of mistuned periodic structures utilizing the electromechanical coupling and damping characteristics of piezoelectric networking...

  7. Research Instrumentation for Investigating Vibration Delocalization and Control of Nearly Periodic Structures via Piezoelectric Networks

    National Research Council Canada - National Science Library

    Wang, Kon-Well

    2002-01-01

    The overall goal of this DURIP project is to acquire major facilities that are critical in the development of a comprehensive experimental testbed for advancing the technology of low vibration periodic structures (e.g...

  8. Low frequency torsional vibration gaps in the shaft with locally resonant structures

    International Nuclear Information System (INIS)

    Yu Dianlong; Liu Yaozong; Wang Gang; Cai Li; Qiu Jing

    2006-01-01

    The propagation of torsional wave in the shaft with periodically attached local resonators is studied with the transfer matrix theory and the finite element method. The analytical dispersion relation and the complex band structure of such a structure is presented for the first time, which indicates the existence of low frequency gaps. The effect of shaft material on the vibration attenuation in band gap is investigated. The frequency response function of the shaft with finite periodic locally resonant oscillators is simulated with finite element method, which shows large vibration attenuation in the frequency range of the gap as expected. The low frequency torsional gap in shafts provides a new idea for vibration control

  9. Modal Vibration Control in Periodic Time-Varying Structures with Focus on Rotor Blade Systems

    DEFF Research Database (Denmark)

    Christensen, Rene Hardam; Santos, Ilmar

    2004-01-01

    of active modal controllers. The main aim is to reduce vibrations in periodic time-varying structures. Special emphasis is given to vibration control of coupled bladed rotor systems. A state feedback modal control law is developed based on modal analysis in periodic time-varying structures. The first step...... in the procedure is a transformation of the model into a time-invariant modal form by applying the modal matrices, which are also periodic time-variant. Due to coupled rotor and blade motions complex vibration modes occur in the modal transformed state space model. This implies that the modal transformed model...

  10. VIBRATION OF FRAME BUILDING STRUCTURES CAUSED BY UNDERGROUND TRAINS

    Directory of Open Access Journals (Sweden)

    P. V. Аliavdin

    2011-01-01

    Full Text Available The paper contains investigations on element vibration of a real residential 9-storeyed reinforced-concrete frame building induced by train movement in the shallow subway. A design model for a problem on propagation of bending waves within the limits of the typical fragment of a skeleton is presented in the paper. The steady state vibrations of a column and reinforced-concrete slab induced by an excited force which is equivalent to the impact of the subway trains have been investigated in the paper. The problem has been solved numerically on the basis of the ANSYS FEA program. Numerical results have been compared with an approximate analytical solution and data on full-scale experiment. A prediction technique for vibration propagation in the designed buildings is offered in the paper. 

  11. Simultaneous effects of mechanical vibration and inoculation with niobium on the solidification structure of aluminium

    International Nuclear Information System (INIS)

    Mello, J.D.B. de; Arruda, A.C.F. de

    1980-01-01

    This study concerns the effect of mechanical vibration applied simultaneously with inoculation (0,05% Nb) on the solidification structure of aluminium, with a view to refining the grain size. The results shows that the method used is an efficient way to control the final structure of the aluminium. The best results were found for low values of the frequencies of vibration and for the small amplitudes. (Author) [pt

  12. Millimeter-wave and Submillimeter-wave Spectra of Aminoacetonitrile in the Three Lowest Vibrational Excited States

    Energy Technology Data Exchange (ETDEWEB)

    Esposti, Claudio Degli; Dore, Luca; Melosso, Mattia [Dipartimento di Chimica “Giacomo Ciamician”, Università di Bologna, via Selmi 2, I-40126 Bologna (Italy); Kobayashi, Kaori [Department of Physics, Faculty of Science, University of Toyama, 3190 Gofuku, Toyama 930-8555 (Japan); Fujita, Chiho; Ozeki, Hiroyuki, E-mail: ozeki@env.sci.toho-u.ac.jp [Department of Environmental Science, Faculty of Science, Toho University, 2-2-1 Miyama, Funabashi, 274-8510 (Japan)

    2017-06-01

    It is important to study possible precursors of amino acids such as glycine to enable future searches in interstellar space. Aminoacetonitrile (NH{sub 2}CH{sub 2}CN) is one of the most feasible molecules for this purpose. This molecule was already detected toward Sgr B2(N). Aminoacetonitrile has a few low-lying vibrational excited states, and transitions within these states may be found in space. In this study, the pure-rotational transitions in the three lowest vibrational states in the 80–450 GHz range have been assigned and analyzed. It was found to be very important to include Coriolis coupling between the two lowest vibrational fundamentals, while the third one was unperturbed. The partition function was evaluated considering these new results.

  13. Low Frequency Vibration approach to asess the Performance of wood structural Systems

    Science.gov (United States)

    Xiping Wang; Robert J. Ross; Michael O. Hunt

    2004-01-01

    The primary means of inspecting buildings and other structures is to evaluate each structure member individually. This is a time consuming process that is expensive, particularly if sheathing or other covering materials must be removed to access the structural members. This paper presents an effort to use a low frequency vibration method for assessing the structural...

  14. Emission spectra of gaseous avalanches and their time structure

    International Nuclear Information System (INIS)

    Fraga, M.M.; Lima, E.P. de; Marques, R.F.; Policarpo, A.J.P.L.; Alves, M.A.F.; Salete, M.; Leite, S.C.P.

    1993-01-01

    Following previous measurements in argon/methane mixtures, the authors now report on the emission spectra of argon/ethane and methane/ethane mixtures, in the region from 120 to 450 nm, for a single wire chamber working in the proportional and/or self-quenching streamer modes. Identification of radicals and fragments is attempted. The time evolution of VUV light, relevant to photon feedback processes, is presented for the CI lines at 156.1 and 165.7nm in argon/methane, argon/ethane and methane/ethane mixtures

  15. The vibrational structure of dibenzo-p-dioxin

    DEFF Research Database (Denmark)

    Eriksen, Troels Kongsgaard; Hansen, Bjarke Knud Vilster; Spanget-Larsen, Jens

    2008-01-01

    by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal of a nearly complete assignment of the fundamental vibrational transitions of DD, involving reassignment of several transitions. The results...

  16. Resonant vibrations and acoustic radiation of rotating spherical structures.

    CSIR Research Space (South Africa)

    Shatalov, M

    2006-07-01

    Full Text Available involved into rotation (precession) with respect to the inertial space with scale factors depending on nature of elastic modes and their numbers. Corresponding scales factors or Bryan’s factors of the vibrating mode’s precession are calculated depending...

  17. Flow-induced vibration of circular cylindrical structures

    International Nuclear Information System (INIS)

    Chen, S.S.

    1985-06-01

    This report summarizes the flow-induced vibration of circular cylinders in quiescent fluid, axial flow, and crossflow, and applications of the analytical methods and experimental data in design evaluation of various system components consisting of circular cylinders. 219 figs., 30 tabs

  18. Vibrations in a Multi-Storey Lightweight Building Structure

    DEFF Research Database (Denmark)

    Andersen, Lars Vabbersgaard; Kirkegaard, Poul Henning

    2013-01-01

    This paper provides a quantification of the changes in vibration level that can be expected in a lightweight multi-storey wooden building due to reduced connection stiffness or added nonstructural mass. Firstly, the impact of changes in the floor-to-wall connections is examined. Secondly, a study...

  19. Structural and vibrational study of a neurotransmitter molecule: Dopamine [4-(2-aminoethyl) benzene-1,2-diol].

    Science.gov (United States)

    Jha, Omkant; Yadav, T K; Yadav, R A

    2018-01-15

    Structural and vibrational studies for the most stable conformer of dopamine {4-(2-Aminoethyl) benzene-1, 2-diol} have been carried out at the DFT/B3LYP/6-311++G** level using the Gaussian 09 software. The IR and Raman spectra have been recorded and analyzed in light of the computed vibrational parameters using the DFT and the PEDs computed with the help of the GAR2PED software. Some of the fundamentals have considerably changed frequencies in going from benzene to dopamine. Except the rocking and wagging modes of the NH 2 group the other four modes are pure group modes. The rocking and wagging modes of the NH 2 group show mixing with the other modes. The two OH stretching vibrations are highly localized modes. The Kekule phenyl ring stretching mode is found to remain almost unchanged. The HOMO-LUMO study suggests the existence of charge transfer within the molecule and the energy gap supports the pharmacological active property of the dopamine molecule. The NBO analysis has been carried out to understand the proper and improper hydrogen bonding. Copyright © 2017. Published by Elsevier B.V.

  20. Active vibration control of smart hull structure using piezoelectric composite actuators

    International Nuclear Information System (INIS)

    Sohn, Jung Woo; Choi, Seung-Bok; Lee, Chul-Hee

    2009-01-01

    In this paper, active vibration control performance of the smart hull structure with macro-fiber composite (MFC) is evaluated. MFC is an advanced piezoelectric composite which has great flexibility and increased actuating performance compared to a monolithic piezoelectric ceramic patch. The governing equations of motion of the hull structure with MFC actuators are derived based on the classical Donnell–Mushtari shell theory. The actuating model for the interaction between hull structure and MFC is included in the governing equations. Subsequently, modal characteristics are investigated and compared with the results obtained from experiment. The governing equations of the vibration control system are then established and expressed in the state space form. A linear quadratic Gaussian (LQG) control algorithm is designed in order to effectively and actively control the imposed vibration. The controller is experimentally realized and vibration control performances are evaluated

  1. Study on design method and vibration reduction characteristic of floating raft with periodic structure

    Science.gov (United States)

    Fang, Yuanyuan; Zuo, Yanyan; Xia, Zhaowang

    2018-03-01

    The noise level is getting higher with the development of high-power marine power plant. Mechanical noise is one of the most obvious noise sources which not only affect equipment reliability, riding comfort and working environment, but also enlarge underwater noise. The periodic truss type device which is commonly applied in fields of aerospace and architectural is introduced to floating raft construction in ship. Four different raft frame structure are designed in the paper. The vibration transmissibility is taken as an evaluation index to measure vibration isolation effect. A design scheme with the best vibration isolation effect is found by numerical method. Plate type and the optimized periodic truss type raft frame structure are processed to experimental verify vibration isolation effect of the structure of the periodic raft. The experimental results demonstrate that the same quality of the periodic truss floating raft has better isolation effect than that of the plate type floating raft.

  2. Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters using Density Functional Theory

    Science.gov (United States)

    2017-05-05

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--17-9724 Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters...TELEPHONE NUMBER (include area code) b. ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Equilibrium Structures and Absorption...and electronic excited-state absorption spectra for eqilibrium structures of SixOy molecular clusters using density function theory (DFT) and time

  3. Coupled thermal, structural and vibrational analysis of a hypersonic engine for flight test

    Energy Technology Data Exchange (ETDEWEB)

    Sook-Ying, Ho [Defence Science and Technology Organisation, SA (Australia); Paull, A. [Queensland Univ., Dept. of Mechanical Engineering (Australia)

    2006-07-15

    This paper describes a relatively simple and quick method for implementing aerodynamic heating models into a finite element code for non-linear transient thermal-structural and thermal-structural-vibrational analyses of a Mach 10 generic HyShot scram-jet engine. The thermal-structural-vibrational response of the engine was studied for the descent trajectory from 60 to 26 km. Aerodynamic heating fluxes, as a function of spatial position and time for varying trajectory points, were implemented in the transient heat analysis. Additionally, the combined effect of varying dynamic pressure and thermal loads with altitude was considered. This aero-thermal-structural analysis capability was used to assess the temperature distribution, engine geometry distortion and yielding of the structural material due to aerodynamic heating during the descent trajectory, and for optimising the wall thickness, nose radius of leading edge, etc. of the engine intake. A structural vibration analysis was also performed following the aero-thermal-structural analysis to determine the changes in natural frequencies of the structural vibration modes that occur at the various temperatures associated with the descent trajectory. This analysis provides a unique and relatively simple design strategy for predicting and mitigating the thermal-structural-vibrational response of hypersonic engines. (authors)

  4. Crystal structures and photoelectron spectra of some trimethanoanthracenes, tetramethanonaphthacenes, and pentamethanopentacenes. Experimental evidence for laticyclic hyperconjugation

    DEFF Research Database (Denmark)

    Paddon-Row, Michael N.; Englehardt, Lutz M.; Skelton, Brian W.

    1987-01-01

    Photoelectron (p.e.) spectra of the series of dienes (), (), ()-(), and crystal structures for the dodecachlorodienes()-() are reported. The spectra revealed large [small pi]-splitting energies of 0.32 and 0.52 eV for () and () respectively. The value of () is attributed to the presence of orbita...

  5. Role of Fe doping on structural and vibrational properties of ZnO nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Pandiyarajan, T.; Udayabhaskar, R.; Karthikeyan, B. [National Institute of Technology, Department of Physics, Tiruchirappalli (India)

    2012-05-15

    In this report, Raman and Fourier Transform Infrared (FTIR) measurements were carried out to study the phonon modes of pure and Fe doped ZnO nanoparticles. The nanoparticles were prepared by sol-gel technique at room temperature. The X-ray diffraction measurements reveal that the nanoparticles are in hexagonal wurtzite structure and doping makes the shrinkage of the lattice parameters, whereas there is no alteration in the unit cell. Raman measurements show both E{sub 2}{sup low} and E{sub 2}{sup High} optical phonon mode is shifted towards lower wave number with Fe incorporation and explained on the basis of force constant variation, stress measurements, respectively. In addition, Fe related local vibrational modes (LVM) were observed for higher concentration of Fe doping. FTIR spectra reveal a band at 444 cm{sup -1} which is specific to E{sub 1} (TO) mode; a red-shift of this mode in Fe doped samples and some surface phonon modes were observed. Furthermore, the observation of additional IR modes, which is considered to have an origin related to Fe dopant in the ZnO nanostructures, is also reported. These additional mode features can be regarded as an indicator for the incorporation of Fe ions into the lattice position of the ZnO nanostructures. (orig.)

  6. Simple vibration modeling of structural fuzzy with continuous boundary by including two-dimensional spatial memory

    DEFF Research Database (Denmark)

    Friis, Lars; Ohlrich, Mogens

    2008-01-01

    Many complicated systems of practical interest consist basically of a well-defined outer shell-like master structure and a complicated internal structure with uncertain dynamic properties. Using the "fuzzy structure theory" for predicting audible frequency vibration, the internal structure......-dimensional continuous boundary. Additionally, a simple method for determining the so-called equivalent coupling factor is presented. The validity of this method is demonstrated by numerical simulations of the vibration response of a master plate structure with fuzzy attachments. It is revealed that the method performs...

  7. Vibration mitigation for in-wheel switched reluctance motor driven electric vehicle with dynamic vibration absorbing structures

    Science.gov (United States)

    Qin, Yechen; He, Chenchen; Shao, Xinxin; Du, Haiping; Xiang, Changle; Dong, Mingming

    2018-04-01

    This paper presents a new approach for vibration mitigation based on a dynamic vibration absorbing structure (DVAS) for electric vehicles (EVs) that use in-wheel switched reluctance motors (SRMs). The proposed approach aims to alleviate the negative effects of vibration caused by the unbalanced electromagnetic force (UMEF) that arises from road excitations. The analytical model of SRMs is first formulated using Fourier series, and then a model of the coupled longitudinal-vertical dynamics is developed taking into consideration the external excitations consisting of the aerodynamic drag force and road unevenness. In addition, numerical simulations for a conventional SRM-suspension system and two novel DVASs are carried out for varying road levels specified by ISO standards and vehicle velocities. The results of the comparison reveal that a 35% improvement in ride comfort, 30% improvement of road handling, and 68% improvement in air gap between rotor and stator can be achieved by adopting the novel DVAS compared to the conventional SRM-suspension system. Finally, multi-body simulation (MBS) is performed using LMS Motion to validate the feasibility of the proposed DVAS. Analysis of the results shows that the proposed method can augment the effective application of SRMs in EVs.

  8. Spectral Barcoding of Quantum Dots: Deciphering Structural Motifs from the Excitonic Spectra

    International Nuclear Information System (INIS)

    Mlinar, V.; Zunger, A.

    2009-01-01

    Self-assembled semiconductor quantum dots (QDs) show in high-resolution single-dot spectra a multitude of sharp lines, resembling a barcode, due to various neutral and charged exciton complexes. Here we propose the 'spectral barcoding' method that deciphers structural motifs of dots by using such barcode as input to an artificial-intelligence learning system. Thus, we invert the common practice of deducing spectra from structure by deducing structure from spectra. This approach (i) lays the foundation for building a much needed structure-spectra understanding for large nanostructures and (ii) can guide future design of desired optical features of QDs by controlling during growth only those structural motifs that decide given optical features.

  9. Nightglow vibrational distributions in the A3Σu+ and A'3Δu states of O2 derived from astronomical sky spectra

    Directory of Open Access Journals (Sweden)

    T. G. Slanger

    2004-09-01

    Full Text Available Astronomical sky spectra from the Keck I telescope on Mauna Kea have been used to obtain vibrational distributions in the O2A3Σu+ and O2(A'3Δu states from rotationally-resolved Herzberg I and Chamberlain band emissions in the terrestrial nightglow. The A3Σu+ distribution is similar to that presented in earlier publications, with the exception that there is significant population in the previously undiscerned v=0 level. The vibrational distributions of the A'3Δu and A3Σu+ states are essentially the same when comparison is made in terms of the level energies. The intensity of Chamberlain band emission at the peak of the distribution is about one-fourth that of the Herzberg I emission, as previously shown, and may be related primarily to radiative efficiency. The peaks in both population distributions are about 0.25eV below the O(3P+O(3P dissociation limit. We compare these Herzberg state distributions with that of the O2(b1Σg+ state, concurring with others that the intense nightglow emission associated with b1Σg+(v=0 is a reflection of direct transfer from the Herzberg states. This process takes place following O2 collisions, with simultaneous production of very high a1Δg and b1Σg+ vibrational levels.

  10. Nonlinear generalization of the quasiparticle random phase approximation for description of anharmonic effects in vibrational spectra: Application to the even Ni isotopes

    International Nuclear Information System (INIS)

    Li, C.T.; Klein, A.

    1979-01-01

    The theory of anharmonic nuclear vibrational motion (nonlinear equations-of-motion method) developed in the preceding paper is applied to atsup 60,62,64atNi, which exhibit one and two phonon quadrupole collective states. A model Hamiltonian consisting of a modified pairing plus quadrupole interaction is studied first by comparing the results of the nonlinear equations-of-motion method with those of an exact diagonalization. Contrary to popular opinion, the model chosen fails to produce a vibrational spectrum, except in the case of 60 Ni, and as a consequence, the nonlinear equations-of-motion method, designed specifically to describe vibrational spectra, accords well with the exact calculations only for this case. A simple method is then described, within the framework of the nonlinear equations-of-motion method, for refining the model Hamiltonian so as to bring it into accord with experiment. In practice, it is found that a simple additional parameter in the Hamiltonian suffices to yield descriptions of the quadrupole states in Ni isotopes comparable in precision to the most up-to-date versions (modified, adjusted, etc.) of the surface delta interaction model

  11. Comparison of various molecular forms of bovine trypsin: Correlation of infrared spectra with X-ray crystal structures

    Energy Technology Data Exchange (ETDEWEB)

    Prestrelski, S.J. (Mount Sinai School of Medicine of the City Univ. of New York (USA)); Byler, D.M. (U.S. Department of Agriculture, Philadelphia, PA (USA)); Liebman, M.N. (AMOCO Technology Corporation, Naperville, IL (USA))

    1991-01-01

    Fourier-transform infrared spectroscopy is a valuable method for the study of protein conformation in solution primarily because of the sensitivity to conformation of the amide I band (1700-1620 cm{sup {minus}1}) which arises from the backbone C{double bond}O stretching vibration. Combined with resolution-enhancement techniques such as derivative spectroscopy and self-deconvolution, plus the application of iterative curve-fitting techniques, this method provides a wealth of information concerning protein secondary structure. Further extraction of conformational information from the amide I band is dependent upon discerning the correlations between specific conformation types and component bands in the amide I region. In this paper the authors report spectra-structure correlations derived from conformational perturbations in bovine trypsin which arise from autolytic processing, zymogen activation, and active-site inhibition. IR spectra were collected for the single-chain ({beta}-trypsin) and once-cleaved, double-chain ({alpha}-trypsin) forms as well as at various times during the course of autolysis and also for zymogen, trypsinogen, and {beta}-trypsin inhibited with diisopropyl fluorophosphate. Spectral differences among the various molecular forms were interpreted in light of previous biochemical studies of autolysis and the known three-dimensional structures of the zymogen, the active enzyme, and the DIP-inhibited form. The spectroscopic results from these proteins in D{sub 2}O imply that certain loop structures may absorb in the region of 1655 cm{sup {minus}1}. They estimate that this approach to data analysis and interpretation is sensitive to changes of 0.01 unit or less in the relative integrated intensities of component bands in spectra whose peaks are well resolved.

  12. Effect of nonlinearity of connecting dampers on vibration control of connected building structures

    Directory of Open Access Journals (Sweden)

    Masatoshi eKasagi

    2016-01-01

    Full Text Available The connection of two building structures with dampers is one of effective vibration control systems. In this vibration control system, both buildings have to possess different vibration properties in order to provide a higher vibration reduction performance. In addition to such condition of different vibration properties of both buildings, the connecting dampers also play an important role in the vibration control mechanism. In this paper, the effect of nonlinearity of connecting dampers on the vibration control of connected building structures is investigated in detail. A high-damping rubber damper and an oil damper with and without relief mechanism are treated. It is shown that, while the high-damping rubber damper is effective in a rather small deformation level, the linear oil damper is effective in a relatively large deformation level. It is further shown that, while the oil dampers reduce the response in the same phase as the case without dampers, the high-damping rubber dampers change the phase. The merit is that the high-damping rubber can reduce the damper deformation and keep the sufficient space between both buildings. This can mitigate the risk of building pounding.

  13. Electronic structure and spectroscopy of nucleic acid bases: Ionization energies, ionization-induced structural changes, and photoelectron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Bravaya, Ksenia B.; Kostko, Oleg; Dolgikh, Stanislav; Landau, Arie; Ahmed, Musahid; Krylov, Anna I.

    2010-08-02

    We report high-level ab initio calculations and single-photon ionization mass spectrometry study of ionization of adenine (A), thymine (T), cytosine (C) and guanine (G). For thymine and adenine, only the lowest-energy tautomers were considered, whereas for cytosine and guanine we characterized five lowest-energy tautomeric forms. The first adiabatic and several vertical ionization energies were computed using equation-of-motion coupled-cluster method for ionization potentials with single and double substitutions. Equilibrium structures of the cationic ground states were characterized by DFT with the {omega}B97X-D functional. The ionization-induced geometry changes of the bases are consistent with the shapes of the corresponding molecular orbitals. For the lowest-energy tautomers, the magnitude of the structural relaxation decreases in the following series G > C > A > T, the respective relaxation energies being 0.41, 0.32, 0.25 and 0.20 eV. The computed adiabatic ionization energies (8.13, 8.89, 8.51-8.67 and 7.75-7.87 eV for A,T,C and G, respectively) agree well with the onsets of the photoionization efficiency (PIE) curves (8.20 {+-} 0.05, 8.95 {+-} 0.05, 8.60 {+-} 0.05 and 7.75 {+-} 0.05 eV). Vibrational progressions for the S{sub 0}-D{sub 0} vibronic bands computed within double-harmonic approximation with Duschinsky rotations are compared with previously reported experimental photoelectron spectra.

  14. Vibration-based monitoring for performance evaluation of flexible civil structures in Japan

    Science.gov (United States)

    FUJINO, Yozo

    2018-01-01

    The vibration-based monitoring of flexible civil structures and performance evaluation from this monitoring are reviewed, with an emphasis on research and practice in Japan and the author’s experiences. Some new findings and unexpected vibrations from the monitoring of real bridges and buildings are reported to emphasize the importance of monitoring. Future developments and applications of vibration-based monitoring to civil infrastructure management are also described. Many examples are taken from the author’s past 30 years’ experience of research on bridge dynamics. PMID:29434082

  15. Fluid induced structural vibrations in steam generators and heat exchangers

    International Nuclear Information System (INIS)

    Catton, I.; Adinolfi, P.; Alquaddoomi, O.

    2003-01-01

    Fluid-elastic instability (FEI) in tube bundle heat exchangers was studied experimentally. The motion of an array of 15 stainless steel vibrating tubes (Φ 25.4mm) in water cross-flow, suspended using stainless steel piano wire has been recorded with a CCD camera. The individual motion and relative motion of the tubes are reported and can be used for computational model validation. The relative displacement of the tubes allows identification of the most potentially damaging patterns of tube bundle vibration. A critical reduced velocity may be determined by specification of an allowable limit on tube motion amplitude. Measurements were made for various tube array configurations, tube natural frequencies and flow conditions. (author)

  16. Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil

    Science.gov (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

    2014-06-01

    In the present work, the experimental and theoretical vibrational spectra of 5-hydroxymethyluracil were investigated. The FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase was recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared intensities of the title molecule in the ground state were calculated using density functional B3LYP and M06-2X methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data, and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 5-hydroxymethyluracil molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on its vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while its in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯O hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

  17. Synthesis and vibrational spectra of cooper(II) and erbium(III) complexes with 2-diazo[2'-(oxymethyldiphenylphosphinyl)phenyl]-4-tert-butylphenol (HL) - [CuL2]·2H2O and Er(NO3)3·2HL·2H2O. Crystal structure of [CuL2]·2H2O

    International Nuclear Information System (INIS)

    Tsivadze, A.Yu.; Minacheva, L.Kh.; Ivanova, I.S.; Pyatova, E.N.; Sergienko, V.S.; Baulin, V.E.

    2008-01-01

    Paper describes synthesis of CuL 2 ·2H 2 O (I) complex cupric salt and of Er(NO 3 ) 3 ·2HL·2H 2 O (II) erbium nitrate complex (HL=2-diazo-[2'(oxymethyl-diphenyl-phosphinyl)phenyl]-4-tert-butylphenol). One interprets the fundamental frequencies within the IR-spectra of (I) and (II) compounds. One has performed X-ray diffraction analysis of I compound. The crystals are monoclinic ones, a=15.157(3), b=17.080(2), c=22.451(9) A, β=106.09(3) Deg, V=5584(3) A 3 , Z=4, C2/c sp.gr., R=0.0546 as to 1152 reflections with I>2σ(I). The copper atom coordination polyhedron (C 2 symmetry) may be described as a symmetrically-prolonged square bipyramid (4+2). Cu polyhedron central square is formed by substituted phenol oxygen atom and by one of diazo-group nitrogen atoms of either of two deprotonated ligands, namely: L - (Cu-N 1.969(6), Cu-O 1.899(5) A). The angles between lying opposite O and N atoms constitute 157.6 Deg, while the rest equatorial angles range within 90.6 Deg-95.9 Deg. The axial positions are occupied by O(2) and O(2A) anisole atoms (Cu-O 2.737(6) A, O(2)Cu(1)O(2A) angle constitutes 132.3 Deg). Within crystal I the complex molecules and the crystallization molecules of water are combined by by the hydrogen bond system. According to the IR-spectra data, within complex II in contrast to compound I erbium atom coordination by HL ligand involves oxygen phosphoryl atom [ru

  18. Vibration test on KMRR reactor structure and primary cooling system piping

    Energy Technology Data Exchange (ETDEWEB)

    Chung, Seung Hoh; Kim, Tae Ryong; Park, Jin Hoh; Park, Jin Suk; Ryoo, Jung Soo [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1994-10-01

    Most equipments, piping systems and reactor structures in nuclear power plants are subjected to flow induced vibration due to high temperature and high pressure coolant flowing inside or outside of the equipments, systems and structures. Because the flow induced vibration sometimes causes significant damage to reactor structures and piping systems, it is important and necessary to evaluate the vibration effect on them and to prove their structural integrity. Korea Multipurpose Research Reactor (KMRR) being constructed by KAERI is 30 MWt pool type research reactor. Since its main structures and piping systems were designed and manufactured in accordance with the standards and guidelines for commercial nuclear power plant, it was decided to evaluate their vibratory response in accordance with the standards and guidelines for commercial NPP. The objective of this vibration test is the assessment of vibration levels of KMRR reactor structure and primary cooling piping system for their structural integrity under the steady-state or transient operating condition. 38 figs, 14 tabs, 2 refs. (Author).

  19. Vibration test on KMRR reactor structure and primary cooling system piping

    International Nuclear Information System (INIS)

    Chung, Seung Hoh; Kim, Tae Ryong; Park, Jin Hoh; Park, Jin Suk; Ryoo, Jung Soo

    1994-10-01

    Most equipments, piping systems and reactor structures in nuclear power plants are subjected to flow induced vibration due to high temperature and high pressure coolant flowing inside or outside of the equipments, systems and structures. Because the flow induced vibration sometimes causes significant damage to reactor structures and piping systems, it is important and necessary to evaluate the vibration effect on them and to prove their structural integrity. Korea Multipurpose Research Reactor (KMRR) being constructed by KAERI is 30 MWt pool type research reactor. Since its main structures and piping systems were designed and manufactured in accordance with the standards and guidelines for commercial nuclear power plant, it was decided to evaluate their vibratory response in accordance with the standards and guidelines for commercial NPP. The objective of this vibration test is the assessment of vibration levels of KMRR reactor structure and primary cooling piping system for their structural integrity under the steady-state or transient operating condition. 38 figs, 14 tabs, 2 refs. (Author)

  20. Synthesis of vibration control and health monitoring of building structures under unknown excitation

    International Nuclear Information System (INIS)

    He, Jia; Huang, Qin; Xu, You-Lin

    2014-01-01

    The vibration control and health monitoring of building structures have been actively investigated in recent years but often treated separately according to the primary objective pursued. In this study, a time-domain integrated vibration control and health monitoring approach is proposed based on the extended Kalman filter (EKF) for identifying the physical parameters of the controlled building structures without the knowledge of the external excitation. The physical parameters and state vectors of the building structure are then estimated and used for the determination of the control force for the purpose of the vibration attenuation. The interaction between the health monitoring and vibration control is revealed and assessed. The feasibility and reliability of the proposed approach is numerically demonstrated via a five-story shear building structure equipped with magneto-rheological (MR) dampers. Two types of excitations are considered: (1) the EI-Centro ground excitation underneath of the building and (2) a swept-frequency excitation applied on the top floor of the building. Results show that the structural parameters as well as the unknown dynamic loadings could be identified accurately; and, at the same time, the structural vibration is significantly reduced in the building structure. (paper)

  1. Vibration based structural health monitoring in fibre reinforced composites employing the modal strain energy method

    NARCIS (Netherlands)

    Loendersloot, Richard; Ooijevaar, T.H.; Warnet, Laurent; Akkerman, Remko; de Boer, Andries; Meguid, S.A.; Gomes, J.F.S.

    2009-01-01

    The feasibility of a vibration based damage identification method is investigated. The Modal Strain Energy method is applied to a T–beam structure. The dynamic response of an intact structure and a damaged, delaminated structure is analysed employing a commercially available Finite Element package.

  2. Preventive measures against vibration of FBR reactor vessel cooling structure

    International Nuclear Information System (INIS)

    Eguchi, Yuzuru; Tanaka, Nobukazu

    1989-01-01

    The present paper describes the fundamental feature of the fluid-elastic vibration of flexible overflow weir, as observed in the French demonstration fast breeder reactor, Super Phenix-1. In the experimental study, the instability criterion of the fluid-elastic vibration was studied by using a simple experimental apparatus of a rectangular tank separated by a flexible weir. A spring-mass model was developed to clarify the mechanism of the instability. The instability condition was analytically derived from the equations of the spring-mass model. The equations of the spring-mass model was also computationally integrated in time to simulate the temporal evolution of the fluid-elastic vibration. The comparison between the experimental and theoretical results indicates that the present theoretical model is capable of predicting most of the physical tendencies observed in the experiment. The present study revealed that the lag time of waterfall at the weir is the most influential parameter among other hydro-elastic parameters. (author)

  3. Linear optical absorption spectra of mesoscopic structures in intense THz fields: Free-particle properties

    DEFF Research Database (Denmark)

    Johnsen, Kristinn; Jauho, Antti-Pekka

    1998-01-01

    We theoretically study the effect of THz radiation on the linear optical absorption spectra of semiconductor structures. A general theoretical framework, based on nonequilibrium Green functions, is formulated and applied to the calculation of linear optical absorption spectrum for several...

  4. Testing and diagnosis of the cause of increased vibration of the fan plant's support structure

    Directory of Open Access Journals (Sweden)

    Varju Đerđ

    2015-01-01

    Full Text Available This paper presents a procedure of determining the causes of increased vibration of a fan plant and its support structure in the PUC 'Subotička toplana'. Excessive vibrations were observed following the installation of the frequency converter, thus a methodological approach of testing-analysis-diagnosis has been applied. Based on the definition of the causes of this problem, the paper also suggests possible repair procedures.

  5. A broadband frequency-tunable dynamic absorber for the vibration control of structures

    International Nuclear Information System (INIS)

    Komatsuzaki, T; Inoue, T; Terashima, O

    2016-01-01

    A passive-type dynamic vibration absorber (DVA) is basically a mass-spring system that suppresses the vibration of a structure at a particular frequency. Since the natural frequency of the DVA is usually tuned to a frequency of particular excitation, the DVA is especially effective when the excitation frequency is close to the natural frequency of the structure. Fixing the physical properties of the DVA limits the application to a narrowband, harmonically excited vibration problem. A frequency-tunable DVA that can modulate its stiffness provides adaptability to the vibration control device against non-stationary disturbances. In this paper, we suggest a broadband frequency-tunable DVA whose natural frequency can be extended by 300% to the nominal value using the magnetorheological elastomers (MREs). The frequency adjustability of the proposed absorber is first shown. The real-time vibration control performance of the frequency-tunable absorber for an acoustically excited plate having multiple resonant peaks is then evaluated. Investigations show that the vibration of the structure can be effectively reduced with an improved performance by the DVA in comparison to the conventional passive- type absorber. (paper)

  6. Electrostatic energy harvesting device with dual resonant structure for wideband random vibration sources at low frequency.

    Science.gov (United States)

    Zhang, Yulong; Wang, Tianyang; Zhang, Ai; Peng, Zhuoteng; Luo, Dan; Chen, Rui; Wang, Fei

    2016-12-01

    In this paper, we present design and test of a broadband electrostatic energy harvester with a dual resonant structure, which consists of two cantilever-mass subsystems each with a mass attached at the free edge of a cantilever. Comparing to traditional devices with single resonant frequency, the proposed device with dual resonant structure can resonate at two frequencies. Furthermore, when one of the cantilever-masses is oscillating at resonance, the vibration amplitude is large enough to make it collide with the other mass, which provides strong mechanical coupling between the two subsystems. Therefore, this device can harvest a decent power output from vibration sources at a broad frequency range. During the measurement, continuous power output up to 6.2-9.8 μW can be achieved under external vibration amplitude of 9.3 m/s 2 at a frequency range from 36.3 Hz to 48.3 Hz, which means the bandwidth of the device is about 30% of the central frequency. The broad bandwidth of the device provides a promising application for energy harvesting from the scenarios with random vibration sources. The experimental results indicate that with the dual resonant structure, the vibration-to-electricity energy conversion efficiency can be improved by 97% when an external random vibration with a low frequency filter is applied.

  7. Green synthesis, structure and fluorescence spectra of new azacyanine dyes

    Science.gov (United States)

    Enchev, Venelin; Gadjev, Nikolai; Angelov, Ivan; Minkovska, Stela; Kurutos, Atanas; Markova, Nadezhda; Deligeorgiev, Todor

    2017-11-01

    A series of symmetric and unsymmetric monomethine azacyanine dyes (monomethine azacyanine and merocyanine sulfobetaines) were synthesized with moderate to high yields via a novel method using microwave irradiation. The compounds are derived from a condensation reaction between 2-thiomethylbenzotiazolium salts and 2-imino-3-methylbenzothiazolines proceeded under microwave irradiation. The synthetic approach involves the use of green solvent and absence of basic reagent. TD-DFT calculations were performed to simulate absorption and fluorescent spectra of synthesized dyes. Absorption maxima, λmax, of the studied dyes were found in the range 364-394 nm. Molar absorbtivities were evaluated in between 40300 and 59200 mol-1 dm3 cm-1. Fluorescence maxima, λfl, were registered around 418-448 nm upon excitation at 350 nm. A slight displacements of theoretically estimated absorption maxima according to experimental ones is observed. The differences are most probably due to the fact that the DFT calculations were carried out without taking into account the solvent effect. In addition, the merocyanine sulfobetaines also fluorescence in blue optical range (420-480 nm) at excitation in red range (630-650 nm).

  8. Crystallographic data and vibrational spectra of some tellurium containing perovskites of the type A/sub 3/sup(II)B/sub 2/sup(III)TeO/sub 9/

    Energy Technology Data Exchange (ETDEWEB)

    Botto, I L; Baran, E J [La Plata Univ. Nacional (Argentina). Facultad de Ciencias Exactas

    1981-02-01

    The preparation of some new mixed oxides, of the type Sr/sub 3/M/sub 2/TeO/sub 9/ (M = Al, Ga, In) and Ca/sub 3/M/sub 2/TeO/sub 9/ (M = Al, Ga, In, Co, Fe, Cr) is described, which are structurally related to the perovskite. The unit cell parameters of these phases have been determined from the corresponding powder diagrams. The vibrational spectra are recorded and assigned and the force constants for the TeO/sub 6/ units present in these lattices are calculated. It is also shown, that the incorporation of trivalent lanthanide cations in these systems is only possible in a limited extent.

  9. Mounting Systems for Structural Members, Fastening Assemblies Thereof, and Vibration Isolation Systems Including the Same

    Science.gov (United States)

    Young, Ken (Inventor); Hindle, Timothy (Inventor); Barber, Tim Daniel (Inventor)

    2016-01-01

    Mounting systems for structural members, fastening assemblies thereof, and vibration isolation systems including the same are provided. Mounting systems comprise a pair of mounting brackets, each clamped against a fastening assembly forming a mounting assembly. Fastening assemblies comprise a spherical rod end comprising a spherical member having a through opening and an integrally threaded shaft, first and second seating members on opposite sides of the spherical member and each having a through opening that is substantially coaxial with the spherical member through opening, and a partially threaded fastener that threadably engages each mounting bracket forming the mounting assembly. Structural members have axial end portions, each releasably coupled to a mounting bracket by the integrally threaded shaft. Axial end portions are threaded in opposite directions for permitting structural member rotation to adjust a length thereof to a substantially zero strain position. Structural members may be vibration isolator struts in vibration isolation systems.

  10. Vulnerability Assessment for a Complex Structure Using Vibration Response Induced by Impact Load

    International Nuclear Information System (INIS)

    Park, Jeongwon; Park, Junhong; Koo, Man Hoi

    2014-01-01

    This work presents a vulnerability assessment procedure for a complex structure using vibration characteristics. The structural behavior of a three-dimensional framed structure subjected to impact forces was predicted using the spectral element method. The Timoshenko beam function was applied to simulate the impact wave propagations induced by a high-velocity projectile at relatively high frequencies. The interactions at the joints were analyzed for both flexural and longitudinal wave propagations. Simulations of the impact energy transfer through the entire structure were performed using the transient displacement and acceleration responses obtained from the frequency analysis. The kill probabilities of the crucial components for an operating system were calculated as a function of the predicted acceleration amplitudes according to the acceptable vibration levels. Following the proposed vulnerability assessment procedure, the vulnerable positions of a three-dimensional combat vehicle with high possibilities of damage generation of components by impact loading were identified from the estimated vibration responses

  11. Ab initio study of structural, elastic, and vibrational properties of transition-metal disilicides NbSi2 and TaSi2 in hexagonal C40 structure

    Science.gov (United States)

    Ertürk, Esra; Gürel, Tanju

    2018-05-01

    We present an ab initio study of structural, elastic and vibrational properties of transition-metal disilicides NbSi2 and TaSi2. The calculations have been carried out within the density-functional theory and linear-response formalism using norm-conserving pseudopotentials and a plane-wave basis. The calculated lattice parameters, bulk moduli, and elastic constants agree well with previous theoretical and experimental results. The calculated phonon frequencies at the Brillouin zone center are in good agreement with the reported Raman spectra and provide reference values for the future infrared and neutron phonon measurements. Phonon dispersion relations, mode Grüneisen parameters, and total and partial phonon density of states are also discussed. Mode Grüneisen parameters of NbSi2 and TaSi2 at Brillouin zone center show similar trends and all values are found to be positive. From phonon dispersion relations and phonon density of states, we have found a gap around 200 cm-1 for TaSi2, where the frequencies below this gap mainly belong to Ta vibrations and frequencies above the gap is mainly related with Si vibrations. In the case of NbSi2, there is no such gap and both Nb and Si atoms contribute to the phonon density of states in an energy range of 150-270 cm-1.

  12. Vibration analysis of thin-wall structures containing piezoactive layers

    International Nuclear Information System (INIS)

    Guz, I A; Kashtalyan, M; Zhuk, Y A

    2010-01-01

    A coupled dynamic problem of electro-mechanics for a layered beam is formulated based on the Kirchhoff-Love hypotheses. In the case of harmonic loading, a simplified formulation is given using the single frequency approximation and the concept of complex moduli. As an example, the problem of forced vibration of a three-layer sandwich beam (aluminium alloy core covered with piezoelectric layers) with hinged ends is solved in order to investigate the accuracy and applicability of the approximate monoharmonic approach. Different aspects of the beam response to the mechanical and electric excitation are studied.

  13. The ABRAVIBE toolbox for teaching vibration analysis and structural dynamics

    DEFF Research Database (Denmark)

    Brandt, A.

    2013-01-01

    , a MATLAB toolbox (the ABRAVIBE toolbox) has been developed as an accompanying toolbox for the recent book "Noise and Vibration Analysis" by the author. This free, open software, published under GNU Public License, can be used with GNU Octave, if an entirely free software platform is wanted, with a few...... functional limitations. The toolbox includes functionality for simulation of mechanical models as well as advanced analysis such as time series analysis, spectral analysis, frequency response and correlation function estimation, modal parameter extraction, and rotating machinery analysis (order tracking...

  14. Dual resonant structure for energy harvesting from random vibration sources at low frequency

    Directory of Open Access Journals (Sweden)

    Shanshan Li

    2016-01-01

    Full Text Available We introduce a design with dual resonant structure which can harvest energy from random vibration sources at low frequency range. The dual resonant structure consists of two spring-mass subsystems with different frequency responses, which exhibit strong coupling and broad bandwidth when the two masses collide with each other. Experiments with piezoelectric elements show that the energy harvesting device with dual resonant structure can generate higher power output than the sum of the two separate devices from random vibration sources.

  15. Molecular equilibrium structures from experimental rotational constants and calculated vibration-rotation interaction constants

    DEFF Research Database (Denmark)

    Pawlowski, F; Jorgensen, P; Olsen, Jeppe

    2002-01-01

    A detailed study is carried out of the accuracy of molecular equilibrium geometries obtained from least-squares fits involving experimental rotational constants B(0) and sums of ab initio vibration-rotation interaction constants alpha(r)(B). The vibration-rotation interaction constants have been...... calculated for 18 single-configuration dominated molecules containing hydrogen and first-row atoms at various standard levels of ab initio theory. Comparisons with the experimental data and tests for the internal consistency of the calculations show that the equilibrium structures generated using Hartree......-Fock vibration-rotation interaction constants have an accuracy similar to that obtained by a direct minimization of the CCSD(T) energy. The most accurate vibration-rotation interaction constants are those calculated at the CCSD(T)/cc-pVQZ level. The equilibrium bond distances determined from these interaction...

  16. Synthesis, vibrational, NMR, quantum chemical and structure-activity relation studies of 2-hydroxy-4-methoxyacetophenone.

    Science.gov (United States)

    Arjunan, V; Devi, L; Subbalakshmi, R; Rani, T; Mohan, S

    2014-09-15

    The stable geometry of 2-hydroxy-4-methoxyacetophenone is optimised by DFT/B3LYP method with 6-311++G(∗∗) and cc-pVTZ basis sets. The structural parameters, thermodynamic properties and vibrational frequencies of the optimised geometry have been determined. The effects of substituents (hydroxyl, methoxy and acetyl groups) on the benzene ring vibrational frequencies are analysed. The vibrational frequencies of the fundamental modes of 2-hydroxy-4-methoxyacetophenone have been precisely assigned and analysed and the theoretical results are compared with the experimental vibrations. 1H and 13C NMR isotropic chemical shifts are calculated and assignments made are compared with the experimental values. The energies of important MO's, the total electron density and electrostatic potential of the compound are determined. Various reactivity and selectivity descriptors such as chemical hardness, chemical potential, softness, electrophilicity, nucleophilicity and the appropriate local quantities are calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. IUPAC critical evaluation of the rotational–vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O

    International Nuclear Information System (INIS)

    Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R.; Campargue, Alain; Császár, Attila G.; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Naumenko, Olga V.; Polyansky, Oleg L.; Rothman, Laurence S.; Vandaele, Ann Carine; Zobov, Nikolai F.; Al Derzi, Afaf R.; Fábri, Csaba; Fazliev, Alexander Z.; Furtenbacher, Tibor

    2013-01-01

    This is the third of a series of articles reporting critically evaluated rotational–vibrational line positions, transition intensities, and energy levels, with associated critically reviewed labels and uncertainties, for all the main isotopologues of water. This paper presents experimental line positions, experimental-quality energy levels, and validated labels for rotational–vibrational transitions of the most abundant isotopologue of water, H 2 16 O. The latest version of the MARVEL (Measured Active Rotational–Vibrational Energy Levels) line-inversion procedure is used to determine the rovibrational energy levels of the electronic ground state of H 2 16 O from experimentally measured lines, together with their self-consistent uncertainties, for the spectral region up to the first dissociation limit. The spectroscopic network of H 2 16 O containstwo components, an ortho (o) and a para (p) one. For o-H 2 16 O and p-H 2 16 O, experimentally measured, assigned, and labeled transitions were analyzed from more than 100 sources. The measured lines come from one-photon spectra recorded at room temperature in absorption, from hot samples with temperatures up to 3000 K recorded in emission, and from multiresonance excitation spectra which sample levels up to dissociation. The total number of transitions considered is 184 667 of which 182 156 are validated: 68 027 between para states and 114 129 ortho ones. These transitions give rise to 18 486 validated energy levels, of which 10 446 and 8040 belong to o-H 2 16 O and p-H 2 16 O, respectively. The energy levels, including their labeling with approximate normal-mode and rigid-rotor quantum numbers, have been checked against ones determined from accurate variational nuclear motion computations employing exact kinetic energy operators as well as against previous compilations of energy levels. The extensive list of MARVEL lines and levels obtained are deposited in the supplementary data of this paper, as well as in a

  18. On The Design of Gravity Structures using Wave Spectra

    DEFF Research Database (Denmark)

    Burcharth, Hans F.; Brorsen, Michael

    Although most structures are subjected to dynamic, stochastic loads, it is in fact seldom that these loads are considered in the design, Normally the design is based on an equivalent static load, establishing naturally with due consideration to the true conditions, This method is often called det...... deterministic, the loading being described as a specified function of time....

  19. Transverse Resonant Vibration of Non-Bearing Structures Caused by Wind

    Science.gov (United States)

    Jendzelovsky, Norbert; Antal, Roland

    2017-10-01

    Nowadays, there are increasing use of very thin, subtle and light structures in the field of building constructions. We can find such a structures as part of roofs or design facades. By using these lamellas like, non-bearing structures as a part of architectural design of buildings, it is necessary to consider wind effects on these structures. Subtle structures of this type are prone to vibration in the transverse direction of the wind flow. The fact that the vibration occurs depends on wind parameters (wind velocity, direction of an air flow) and it also depends on the properties of lamella (shape, length, mass, natural frequency, support type). The principal idea of this article is to show susceptibility of lamellae-like structures to transverse resonant vibration caused by the phenomenon called Von Karman effect. Comparison of susceptibility to transverse resonance vibration was analysed on the different shapes of lamellas loaded by different wind speed. Analysis was based on usage of empirically derived equations. Von Karman effect arise from wind flow past an object. Turbulence in the form of vortices are formed at the object and shed into the flowing stream intermittently. The potential problem is that this turbulence can induce vibrations into the lamella itself. In terms of this vibration problem, two frequencies are interesting. Von Karman shedding frequency is the frequency at which the vortices are formed and shed at the object. The vortex-shedding frequency increases with the velocity of the wind flow and decreases with the size of the object. Natural frequency of the object depends on the construction of the lamella itself. Parameters of lamella as a shape, mass, length, elasticity modulus of material and support types are directly involved in the calculation of natural frequency. Worst case scenario in the term of transverse resonant vibration occurs when the natural frequency of lamella is equal to the vortex-shedding frequency. In this case

  20. Formation and vibrational structure of Si nano-clusters in ZnO matrix

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Serrano, J. [Universidad Autonoma del Estado de Hidalgo, Hidalgo (Mexico); Pal, U. [Universidad Autonoma de Puebla, Puebla (Mexico); Koshizaki, N.; Sasaki, T. [National Institute of Materials and Chemical Research, Ibaraki (Japan)

    2001-02-01

    We have studied the formation and vibrational structure of Si nano-clusters in ZnO matrix prepared by radio-frequency (r.f.) co-sputtering, and characterized by Transmission Electron Microscopy (TEM), X-ray Photoelectron Spectroscopy (XPS) and Infrared (IR) spectroscopy techniques. The composite films of Si/ZnO were grown o quartz substrates by co-sputtering of Si and ZnO targets. TEM images show a homogeneous distribution of clusters in the matrix with average size varied from 3.7 nm to 34 nm depending on the temperature of annealing. IR absorption measurements revealed the bands correspond to the modes of vibrations of Si{sub 3} in its triangular geometrical structure. By analysing the IR absorption and XPS spectra we found that the nano-clusters consist of a Si{sub 3} core and a SiO{sub x} cap layer. With the increase of annealing temperature, the vibrational states of Si changed from the triplet {sup 3}B1(C2{sub v}) and {sup 3}A'{sub 2}(D{sub 3h}) states to its singlet ground state {sup 1}A{sub 1}(C2{sub v}) and the oxidation state of Si in SiO{sub x} increased. The evolution of the local atomic structure of the Si nano-clusters with the variation of Si content in the film and with the variation of the temperature of annealing are discussed. [Spanish] Se estudia la formacion y estructura vibracional de nano-cumulos de Si en matriz de ZnO preparados por la tecnica de radio-frecuencia (r.f.) co-sputtering, y caracterizados por Microscopia Electronica de Transmision (TEM), Espectroscopia Fotoelectronica de rayos X (XPS) y Espectroscopia de Infrarrojo (IR). Las peliculas compositas de Si/ZnO fueron crecidas sobre sustratos de cuarzo mediante el co-sputtering de blancos de Si y ZnO. Las imagenes de TEM mostraron una distribucion homogenea de cumulos en la matriz con un tamano promedio de 3.7 nm a 34 nm dependiendo de la temperatura de tratamiento. Las mediciones de IR relevaron las bandas correspondientes a los modos de vibracion de Si{sub 3} en su estructura

  1. Development of flexural vibration inspection techniques to rapidly assess the structural health of rural bridge systems

    Science.gov (United States)

    Brian K. Brashaw; Robert Vatalaro; Xiping Wang; Kevin Sarvela; James P. Wacker

    2008-01-01

    Approximately 4,000 vehicle bridges in the State of Minnesota contain structural timber members. Recent research at the University of Minnesota Duluth Natural Resources Research Institute (UMD NRRI) has been conducted on vibration testing of timber bridges as a means of developing rapid in-place testing techniques for assessing the structural health of bridges. The...

  2. Phononic band gaps and vibrations in one- and two-dimensional mass-spring structures

    DEFF Research Database (Denmark)

    Jensen, Jakob Søndergaard

    2003-01-01

    The vibrational response of finite periodic lattice structures subjected to periodic loading is investigated. Special attention is devoted to the response in frequency ranges with gaps in the band structure for the corresponding infinite periodic lattice. The effects of boundaries, viscous dampin...

  3. Structural properties of maize hybrids established by infrared spectra

    Directory of Open Access Journals (Sweden)

    Radenović Čedomir N.

    2015-01-01

    Full Text Available This paper discusses the application of the infrared (IR spectroscopy method for determination of structural properties of maize hybrid grains. The IR spectrum of maize grain has been registered in the following hybrids: ZP 341, ZP 434 and ZP 505. The existence of spectral bands varying in both number and intensity, as well as their shape, frequency and kinetics have been determined. They have been determined by valence oscillations and deformation oscillations of the following organic compounds: alkanes, alkenes, alkynes, amides, alcohols, ethers, carboxylic acids, esters and aldehydes and ketones, characteristic for biogenic compounds such as carbohydrates, proteins and lipids. In this way, possible changes in the grain structure of observed maize hybrids could be detected.

  4. Structures of conserved currents and mass spectra for scalar fields

    International Nuclear Information System (INIS)

    Shintani, Meiun.

    1979-05-01

    Considering the commutators between a scalar field and a conserved current, we shall clarify the connection between the mass spectrum for a scalar field and the structures of a current. For a special form of currents involving c-number functions, non-invariance of the vacuum under the corresponding transformation entails the existence of a massive mode. It is shown that once a type of currents is specified, the pole structures for sub(o) depend only on c-number parts of J sub(μ)(x). We shall show that non-vanishing Goldstone commutator does not automatically imply the degeneracy of the vacuum state, and discuss the applicability of the Goldstone theorem. (author)

  5. The validation of an aerospace structure through the sine vibration analysis

    Directory of Open Access Journals (Sweden)

    Cristina-Diana BRATU

    2018-06-01

    Full Text Available Sinusoidal vibrations represent an ideal case. Technically, it is quite hard to generate pure sinusoidal vibrations without containing other spectral components, called harmonics. Sinusoidal vibrations can appear on propeller, propulsion and turbofan aircraft as well as on helicopters and aerospace structures. They can occur during different phases of flight (take-off, ascent, cruise, landing, etc.. The aim of this article is to present how a structure can be validated by using the mathematical formulas or a FEM software such as PATRAN-NASTRAN (and the equations behind it. As an application, an aerospace structure such as thruster brackets will be analyzed. A sinusoidal signal of 1g was applied on the attachment points and the response was read from the center of gravity of the thrusters.

  6. Simultaneous analysis of rotational and vibrational-rotational spectra of DF and HF to obtain irreducible molecular constants for HF

    International Nuclear Information System (INIS)

    Horiai, Koui; Uehara, Hiromichi

    2011-01-01

    Graphical abstract: Available rotational and vibrational-rotational spectral lines of DF and HF are analyzed simultaneously using a non-Born-Oppenheimer effective Hamiltonian. Research highlights: → Simultaneous analysis of DF and HF spectral data. → Application of a non-Born-Oppenheimer effective Hamiltonian. → Twenty irreducible molecular constants for HF have been determined. - Abstract: Analytic expressions of corrections for the breakdown of the Born-Oppenheimer approximation to Dunham's Y ij with optimal parameters, i.e., determinable clusters of expansion coefficients, are applied to a data analysis of the rotational and vibrational-rotational transitions of HF reported in the literature. All the available spectral lines of the two isotopologues, DF and HF, are simultaneously fitted to a single set of molecular parameters of HF within experimental errors. Fitting of a data set of 595 spectral transitions for DF and HF has generated only 20 minimal independent parameter values, i.e., 'irreducible' molecular constants of HF, that are sufficient to precisely generate 82 Y ij coefficients and 144 band constants in total: 41 Y ij and 72 band constants each for DF and HF.

  7. Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra

    Science.gov (United States)

    Garnier, Romain; Odunlami, Marc; Le Bris, Vincent; Bégué, Didier; Baraille, Isabelle; Coulaud, Olivier

    2016-05-01

    A new variational algorithm called adaptive vibrational configuration interaction (A-VCI) intended for the resolution of the vibrational Schrödinger equation was developed. The main advantage of this approach is to efficiently reduce the dimension of the active space generated into the configuration interaction (CI) process. Here, we assume that the Hamiltonian writes as a sum of products of operators. This adaptive algorithm was developed with the use of three correlated conditions, i.e., a suitable starting space, a criterion for convergence, and a procedure to expand the approximate space. The velocity of the algorithm was increased with the use of a posteriori error estimator (residue) to select the most relevant direction to increase the space. Two examples have been selected for benchmark. In the case of H2CO, we mainly study the performance of A-VCI algorithm: comparison with the variation-perturbation method, choice of the initial space, and residual contributions. For CH3CN, we compare the A-VCI results with a computed reference spectrum using the same potential energy surface and for an active space reduced by about 90%.

  8. Structural determination of some uranyl compounds by vibrational spectroscopy; Determinacion estructural de algunos compuestos de uranilo por espectroscopia vibracional

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez S, A.; Martinez Q, E

    1990-07-15

    The vibrational spectra of different uranyl compounds has been studied and of it spectral information has been used the fundamental asymmetric vibrational frequency, to determine the length and constant bond force U=O by means of the combination of the concept of absorbed energy and the mathematical expression of Badger modified by Jones. It is intended a factor that simplifies the mathematical treatment and the results are compared with the values obtained for other methods. (Author)

  9. Characterizing human activity induced impulse and slip-pulse excitations through structural vibration

    Science.gov (United States)

    Pan, Shijia; Mirshekari, Mostafa; Fagert, Jonathon; Ramirez, Ceferino Gabriel; Chung, Albert Jin; Hu, Chih Chi; Shen, John Paul; Zhang, Pei; Noh, Hae Young

    2018-02-01

    Many human activities induce excitations on ambient structures with various objects, causing the structures to vibrate. Accurate vibration excitation source detection and characterization enable human activity information inference, hence allowing human activity monitoring for various smart building applications. By utilizing structural vibrations, we can achieve sparse and non-intrusive sensing, unlike pressure- and vision-based methods. Many approaches have been presented on vibration-based source characterization, and they often either focus on one excitation type or have limited performance due to the dispersion and attenuation effects of the structures. In this paper, we present our method to characterize two main types of excitations induced by human activities (impulse and slip-pulse) on multiple structures. By understanding the physical properties of waves and their propagation, the system can achieve accurate excitation tracking on different structures without large-scale labeled training data. Specifically, our algorithm takes properties of surface waves generated by impulse and of body waves generated by slip-pulse into account to handle the dispersion and attenuation effects when different types of excitations happen on various structures. We then evaluate the algorithm through multiple scenarios. Our method achieves up to a six times improvement in impulse localization accuracy and a three times improvement in slip-pulse trajectory length estimation compared to existing methods that do not take wave properties into account.

  10. Antagonistic properties of a natural product-Bicuculline with the gamma-aminobutyric acid receptor: studied through electrostatic potential mapping, electronic and vibrational spectra using ab initio and density functional theory.

    Science.gov (United States)

    Srivastava, Anubha; Tandon, Poonam; Jain, Sudha; Asthana, B P

    2011-12-15

    (+)-Bicuculline (hereinafter referred to as bicuculline), a phthalide isoquinoline alkaloid is of current interest as an antagonist of gamma-aminobutyric acid (GABA). Its inhibitor properties have been studied through molecular electrostatic potential (MEP) mapping of this molecule and GABA receptor. The hot site on the potential surface of bicuculline, which is also isosteric with GABA receptor, has been used to interpret the inhibitor property. A systematic quantum chemical study of the possible conformations, their relative stabilities, FT-Raman, FT-IR and UV-vis spectroscopic analysis of bicuculline has been reported. The optimized geometries, wavenumber and intensity of the vibrational bands of all the conformers of bicuculline have been calculated using ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP functional and 6-311G(d,p) basis set. Mulliken atomic charges, HOMO-LUMO gap ΔE, ionization potential, dipole moments and total energy have also been obtained for the optimized geometries of both the molecules. TD-DFT method is used to calculate the electronic absorption parameters in gas phase as well as in solvent environment using integral equation formalism-polarizable continuum model (IEF-PCM) employing 6-31G basis set and the results thus obtained are compared with the UV absorption spectra. The combination of experimental and calculated results provides an insight into the structural and vibrational spectroscopic properties of bicuculline. Copyright © 2011 Elsevier B.V. All rights reserved.

  11. Active Vibration Control of a Monopile Offshore Structure

    DEFF Research Database (Denmark)

    Nielsen, Søren R. K.; Kirkegaard, Poul Henning; Thesbjerg, L.

    1996-01-01

    coefficient should be obtained in order to have a relatively small excitation on the cylinder. The drag coefficient can be controlled if the separation points of the boundary layers can be controlled. It is proposed to control the separation points by blowing compressed air out of the holes in the cylinder....... If the natura1 separation points of the boundary layers are rejected by blowing air out of the holes the drag coefficient will increase while it will decrease if it is possible to attach the boundary layer. The results from the experimental test have shown that it is possible to increase the drag coefficient...... with a factor 1.5-2 by blowing air out of the holes in a cylinder vibrating in a stationary water flow....

  12. Structural, optical and vibrational properties of Cr2O3 with ferromagnetic and antiferromagnetic order: A combined experimental and density functional theory study

    Science.gov (United States)

    Larbi, T.; Ouni, B.; Gantassi, A.; Doll, K.; Amlouk, M.; Manoubi, T.

    2017-12-01

    Chromium oxide (Cr2O3) thin films have been synthesized on glass substrates by the spray pyrolysis technique. The structural, morphological and optical properties of the sample have been studied by X-ray diffraction (XRD), Raman spectroscopy, FTIR spectroscopy, scanning probe microscopy and UV-vis spectroscopy respectively. X-ray diffraction results reveal that as deposited film is polycrystalline with a rhombohedral corundum structure and a preferential orientation of the crystallites along the (1 0 4) direction. IR and Raman spectra were recorded in the 100-900 cm-1 range and the observed modes were analysed and assigned to different normal modes of vibration. The direct optical band gap energy value calculated from the transmittance spectra of as-deposited thin film is about 3.38 eV. We employ first principles calculations based on density functional theory (DFT) with the B3LYP hybrid functional and a coupled perturbed Hartree-Fock/Kohn-Sham approach (CPHF/KS). We study the electronic structure, optimum geometry, and IR and Raman spectra of ferromagnetically and antiferromagnetically ordered Cr2O3. The computed results are consistent with the experimental measurements, and provide complete vibrational assignment, for the characterization of Cr2O3 thin film materials which can be used in photocatalysis and gas sensors.

  13. A wireless vibrating wire sensor node for continuous structural health monitoring

    International Nuclear Information System (INIS)

    Lee, H M; Park, H S; Kim, J M; Sho, K

    2010-01-01

    Vibrating wire sensors (VWS) are generally used for strain measurements of structures in buildings and civil infrastructures. In this paper, a wireless vibrating wire sensor node is developed which can measure resonance frequencies from vibrating wire sensors and can remotely communicate the frequencies by wireless. The wireless sensor node consists of a sensor module, which excites the vibrating wire and reads the resonance frequencies, a wireless communication module, which transmits the wire's resonance frequencies to the user or administrator, and a processor that controls the two modules. The wireless sensor node has the following characteristics: it has multiple channels to enable measurement of multiple vibrating wire sensors (up to four) using a single sensor node; it has a power-saving feature that enables operation for up to one year; and lastly, the wireless unit uses the 424 MHz UHF (ultra-high frequency) band with good diffraction that has an effect on minimizing the influence of impediments such as structural or nonstructural elements. The wireless sensor node is tested in terms of its measurement precision and its wireless communication performance. As a result, it is confirmed that the node enables the long-term structural health monitoring of buildings and infrastructures

  14. Fluid-structure coupling between a vibrating cylinder and a narrow annular flow

    International Nuclear Information System (INIS)

    Perotin, L.

    1994-01-01

    This paper presents an analytical investigation of the fluidelastic coupling between an axial annular flow and a flexible vibrating axisymmetrical structure. The model presented is suited to single-phase, incompressible, viscous fluids and to annular flows of variable cross-section, axially symmetrical when the structure is motionless.An experimental validation of this model is presented at the end of the paper: the results obtained with the numerical model are compared with experimental data for an oscillating cylinder free to vibrate under the effect of a variable-cross-section annular flow. ((orig.))

  15. Bumping structure of initial energy density distributions and peculiarities of pion spectra in A + A collisions

    International Nuclear Information System (INIS)

    Borysova, M.S.

    2012-01-01

    The effect of a fluctuating bumping structure of the initial conditions on spectra and the collective evolution of matter created in heavy-ion collisions in the frameworks of the Hydro-Kinetic Model is investigated. As motivated by the glasma-flux-tube scenario, the initial conditions are modeled by the set of four high energy-density tube-like fluctuations with longitudinally homogeneous structure within some space-rapidity region in a boost-invariant 2D geometry. It was found that the presence of transversally bumping tube-like fluctuations in initial conditions strongly affects the hydrodynamic evolution and leads to emergence of conspicuous structures in the calculated pion spectra. It was observed that the 4 tube initial configuration generates a four-peak structure in the final azimuthal distributions of one-particle spectra.

  16. Structural Modifications for Torsional Vibration Control of Shafting Systems Based on Torsional Receptances

    Directory of Open Access Journals (Sweden)

    Zihao Liu

    2016-01-01

    Full Text Available Torsional vibration of shafts is a very important problem in engineering, in particular in ship engines and aeroengines. Due to their high levels of integration and complexity, it is hard to get their accurate structural data or accurate modal data. This lack of data is unhelpful to vibration control in the form of structural modifications. Besides, many parts in shaft systems are not allowed to be modified such as rotary inertia of a pump or an engine, which is designed for achieving certain functions. This paper presents a strategy for torsional vibration control of shaft systems in the form of structural modifications based on receptances, which does not need analytical or modal models of the systems under investigation. It only needs the torsional receptances of the system, which can be obtained by testing simple auxiliary structure attached to relevant locations of the shaft system and using the finite element model (FEM of the simple structure. An optimization problem is constructed to determine the required structural modifications, based on the actual requirements of modal frequencies and mode shapes. A numerical experiment is set up and the influence of several system parameters is analysed. Several scenarios of constraints in practice are considered. The numerical simulation results demonstrate the effectiveness of this method and its feasibility in solving torsional vibration problems in practice.

  17. Improved assignments of the vibrational fundamental modes of ortho -, meta -, and para -xylene using gas- and liquid-phase infrared and Raman spectra combined with ab initio calculations: Quantitative gas-phase infrared spectra for detection

    Energy Technology Data Exchange (ETDEWEB)

    Lindenmaier, Rodica; Scharko, Nicole K.; Tonkyn, Russell G.; Nguyen, Kiet T.; Williams, Stephen D.; Johnson, Timothy J.

    2017-07-25

    Xylenes contain a blend of the ortho-, meta-, and para- isomers, and all are abundant contaminants in the ground, surface waters, and air. To better characterize xylene and to better enable its detection, we report high quality quantitative vapor-phase infrared spectra of all three isomers over the 540-6500 cm-1 range. All fundamental vibrational modes are assigned based on these vapor-phase infrared spectra, liquid-phase infrared and Raman spectra, along with density functional theory (DFT), ab initio MP2 and high energy-accuracy compound theoretical model (W1BD) calculations. Both MP2 and DFT predict a single conformer with C2v symmetry for ortho-xylene, and two conformers each for meta- and para-xylene, depending on the preferred orientations of the methyl groups. For meta-xylene the two conformers have Cs and C2 symmetry, and for para-xylene these conformers have C2v or C2h symmetry. Since the relative population of the two conformers is approximately 50% for both isomers and predicted frequencies and intensities are very similar for each conformer, we made an arbitrary choice to discuss the Cs conformer for meta-xylene and the C2v conformer for para-xylene. We report integrated band intensities for all isomers. Using the quantitative infrared data, we determine the global warming potential values of each isomer and discuss potential bands for atmospheric monitoring.

  18. Structure, spectra and stability of solid bismuth carbonates

    International Nuclear Information System (INIS)

    Taylor, Peter; Sunder, S.; Lopata, V.J.

    1984-01-01

    A previously unreported basic bismuth carbonate, (BiO)sub(4)(OH)sub(2)COsub(3), has been identified as an intermediate product in the interconversion of α-Bisub(2)Osub(3) and synthetic bismutite, (BiO)sub(2)COsub(3), in aqueous carbonate solutions. It has a narrow stability field between COsub(2) partial pressures of 10sup(-5.5+-1.0) Pa, in the presence of dilute aqueous solution at 25 degrees C. Gibbs energies of formation, calculated from these partial pressures, are Δsub(f)Gsup(0)((BiO)sub(4)(OH)sub(2)COsub(3),s,298.15 K)-1678 +- 9 kJ molsup(-1) and Δsub(f)Gsup(0)((BiO)sub(2)COsub(3),s,298.15 K)=-945 +- 7 kJ molsup(-1). The two carbonates have been compared by thermogravimetric analysis, X-ray powder diffractometry, and infrared and Raman spectroscopy. The unit cell of (BiO)sub(4)(OH)sub(2)COsub(3) is dimensionally orthorhombic, with a=10.772(1), b=5.4898(5), c=14.757(1)angstrom,Z=4, but its true symmetry is probably triclinic. A structural model for (BiO)sub(4)(OH)sub(2)COsub(3), and two modified models for (BiO)sub(2)COsub(3), are proposed. The possible natural occurrence of (BiO)sub(4)(OH)sub(2)COsub(3) is discussed

  19. Vibrational Spectra And Potential Energy Distributions of Normal Modes of N,N'-Etilenbis(P-Toluen sulfonamide)

    International Nuclear Information System (INIS)

    Alyar, S.

    2008-01-01

    N-substituted sulfonamides are well known for their diuretic, antidiabetic, antibacterial and antifungal, anticancer e.g., and are widely used in the therapy of patients. These important bioactive properties are strongly affected by the special features of -CH 2 -SO 2 -NR-linker and intramolecular motion Thus, the studies of energetic and spatial properties on N-substituted sulfonamides are of great importance to improve our understanding of their biological activities and enhance abilities to predict new drugs. Density Functional Theory B3LYP /6-31G(d,p) level has been applied to obtain the vibrational force field for the most stable conformation of N,N'-etilenbis(p-toluensulfonamit)(ptsen)having sulfonamide moiety. The results of these calculation have been compared with spectroscopic data to verify accuracy of calculation and applicability of the DFT approach to ptsen. Additionally, complete normal coordinate analyses with quantum mechanical scaling (SQM) were performed to derive the potential energy distributions (PE)

  20. Regarding "A new method for predicting nonlinear structural vibrations induced by ground impact loading" [Journal of Sound and Vibration, 331/9 (2012) 2129-2140

    Science.gov (United States)

    Cartmell, Matthew P.

    2016-09-01

    The Editor wishes to make the reader aware that the paper "A new method for predicting nonlinear structural vibrations induced by ground impact loading" by Jun Liu, Yu Zhang, Bin Yun, Journal of Sound and Vibration, 331 (2012) 2129-2140, did not contain a direct citation of the fundamental and original work in this field by Dr. Mark Svinkin. The Editor regrets that this omission was not noted at the time that the above paper was accepted and published.

  1. The structure of filled skutterudites and the local vibration behavior of the filling atom

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Xiaojuan [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Dongguan Institute of Neutron Science, Dongguan 523808 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zong, Peng-an [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Chen, Xihong [Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Tao, Juzhou, E-mail: taoj@ihep.ac.cn [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Dongguan Institute of Neutron Science, Dongguan 523808 (China); Lin, He, E-mail: linhe@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Science, Shanghai 201204 (China)

    2017-02-15

    Both of atomic pair distribution function (PDF) and extended x-ray absorption fine structure (EXAFS) experiments have been carried out on unfilled and Yb-filled skutterudites Yb{sub x}Co{sub 4}Sb{sub 12} (x=0, 0.15, 0.2 and 0.25) samples. The structure refinements on PDF data confirm the large amplitude vibration of Yb atom and the dependence of Yb vibration amplitude on the filling content. Temperature dependent EXAFS experiment on filled skutterudites have been carried out at Yb L{sub Ⅲ}-edge in order to explore the local vibration behavior of filled atom. EXAFS experiments show that the Einstein temperature of the filled atom is very low (70.9 K) which agrees with the rattling behavior.

  2. Structural health monitoring (vibration) as a tool for identifying structural alterations of the lumbar spine

    DEFF Research Database (Denmark)

    Kawchuk, Gregory N; Hartvigsen, Jan; Edgecombe, Tiffany

    2016-01-01

    Structural health monitoring (SHM) is an engineering technique used to identify mechanical abnormalities not readily apparent through other means. Recently, SHM has been adapted for use in biological systems, but its invasive nature limits its clinical application. As such, the purpose of this pr......Structural health monitoring (SHM) is an engineering technique used to identify mechanical abnormalities not readily apparent through other means. Recently, SHM has been adapted for use in biological systems, but its invasive nature limits its clinical application. As such, the purpose...... of this project was to determine if a non-invasive form of SHM could identify structural alterations in the spines of living human subjects. Lumbar spines of 10 twin pairs were visualized by magnetic resonance imaging then assessed by a blinded radiologist to determine whether twin pairs were structurally...... concordant or discordant. Vibration was then applied to each subject's spine and the resulting response recorded from sensors overlying lumbar spinous processes. The peak frequency, area under the curve and the root mean square were computed from the frequency response function of each sensor. Statistical...

  3. Intra- versus Intermolecular Hydrogen Bonding: Solvent-Dependent Conformational Preferences of a Common Supramolecular Binding Motif from 1 H NMR and Vibrational Circular Dichroism Spectra.

    Science.gov (United States)

    Demarque, Daniel P; Merten, Christian

    2017-12-19

    When predicting binding properties of small molecules or larger supramolecular aggregates, intra- and intermolecular hydrogen bonds are often considered the most important factor. Spectroscopic techniques such as 1 H NMR spectroscopy are typically utilized to characterize such binding events, but interpretation is often qualitative and follows chemical intuition. In this study, we compare the effects of intramolecular hydrogen bonding and solvation on two chiral 2,6-pyridinediyl-dialkylamides. In comparison with 1 H NMR spectroscopy, vibrational circular dichroism (VCD) spectroscopy proved to be more sensitive to conformational changes. In fact, the change of the solvent from CDCl 3 to [D 6 ]DMSO generates mirror-image VCD spectra for the same enantiomer. Here, the common sense that the sterically less hindered group is more prone to solvation proved to be wrong according predicted VCD spectra, which clearly show that both asymmetric amide hydrogens are equally likely to be solvated, but never simultaneously. The competition between intra- and intermolecular hydrogen bonding and their importance for a correct prediction of spectral properties are discussed. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-(6-benzoyl-2-oxobenzo[ d]oxazol-3(2 H)-yl)propanoic acid

    Science.gov (United States)

    Arslan, Hakan; Algül, Öztekin; Önkol, Tijen

    2008-08-01

    The molecular structure, vibrational frequencies and infrared intensities of the 3-(6-benzoyl-2-oxobenzo[ d]oxazol-3(2 H)-yl)propanoic acid were calculated by the HF and DFT methods using 6-31G(d) basis set. The FT-infrared spectra have been measured for the title compound in the solid state. We obtained 11 stable conformers for the title compound, however the Conformer 1 is approximately 3.88 kcal/mol more stable than the Conformer 11. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of the Conformer 1. The harmonic vibrations computed of this compound by the B3LYP/6-31G(d) method are in a good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using VEDA 4 program.

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

    Science.gov (United States)

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

    2013-12-01

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

  6. Wire rope isolators for vibration isolation of equipment and structures – A review

    International Nuclear Information System (INIS)

    Balaji, P S; Rahman, M E; Lau, H H; Moussa, Leblouba

    2015-01-01

    Vibrations and shocks are studied using various techniques and analyzed to predict their detrimental effect on the equipment and structures. In cases, where the effects of vibration become unacceptable, it may cause structural damage and affect the operation of the equipment. Hence, adding a discrete system to isolate the vibration from source becomes necessary. The Wire Rope Isolator (WRI) can be used to effectively isolate the system from disturbing vibrations. The WRI is a type of passive isolator that exhibits nonlinear behavior. It consists of stranded wire rope held between two metal retainer bars and the metal wire rope is made up of individual wire strands that are in frictional contact with each other, hence, it is a kind of friction-type isolator. This paper compiles the research work on wire rope isolators. This paper presents the research work under two categories, namely monotonic and cyclic loading behaviors of WRI. The review also discusses the different terminologies associated with vibration isolation system and highlights the comparison between various isolation systems. (paper)

  7. Vibration modeling of structural fuzzy with continuous boundary

    DEFF Research Database (Denmark)

    Friis, Lars; Ohlrich, Mogens

    2008-01-01

    a multitude of different sprung masses each strongly resisting any motion of the main structure (master) at their base antiresonance. The “theory of structural fuzzy” is intended for modeling such high damping. In the present article the theory of fuzzy structures is briefly outlined and a method of modeling...

  8. Structure and behaviour of proteins, nucleic acids and viruses from vibrational Raman optical activity

    DEFF Research Database (Denmark)

    Barron, L.D.; Blanch, E.W.; McColl, I.H.

    2003-01-01

    stacking arrangement and the mutual orientation of the sugar and base rings around the C-N glycosidic link. The ROA spectra of intact viruses provide information on the folds of the coat proteins and the nucleic acid structure. The large number of structure-sensitive bands in protein ROA spectra...... is especially favourable for fold determination using pattern recognition techniques. This article gives a brief account of the ROA technique and presents the ROA spectra of a selection of proteins, nucleic acids and viruses that illustrate the applications of ROA spectroscopy in biomolecular research....

  9. Study on the noncoincidence effect phenomenon using matrix isolated Raman spectra and the proposed structural organization model of acetone in condense phase

    Science.gov (United States)

    Xu, Wenwen; Wu, Fengqi; Zhao, Yanying; Zhou, Ran; Wang, Huigang; Zheng, Xuming; Ni, Bukuo

    2017-03-01

    The isotropic and anisotropic Raman spectra of acetone and deuterated acetone isolated in an argon matrix have been recorded for the understanding of noncoincidence effect (NCE) phenomenon. According to the matrix isolated Raman spectra and DFT calculations, we proposed aggregated model for the explanations of the acetone C=O vibration NCE phenomenon and its concentration effect. The experimental data were in consistence with the DFT calculations performed at the B3LYP-D3/6-311 G (d,p) levels based on the proposed model. The experimental identification of the monomer, dimer and trimer are reported here, and the dynamic of the transformation from monomer to aggregated structure can be easily controlled by tuning annealing temperature.

  10. Molecular dynamics simulation of local structure and vibrational spectrum of uranyl (UO2)2+ in vitreous B2O3

    International Nuclear Information System (INIS)

    Zhuang, Z.-H.; Liu, G. K.; Beitz, J. V.

    2000-01-01

    Laser spectroscopic and extended X-ray absorption fine structure (EXAFS) spectra have shown that uranium in B 2 O 3 glass matrix forms uranyl in the electronic configuration of (UO 2 ) 2+ ,but its surrounding structure is not well known. Understanding of uranyl local structure, ion-ligand interaction, and chemical stability on the nanometer scale in glasses is essential in management of long-term performance of high-level nuclear wastes after disposal in a geologic repository. In the present work, the structure, phonon density of states, and vibrational spectrum of vitreous B 2 O 3 and the surrounding environment that contains a uranyl ion have been studied using a molecular dynamics (MD) simulation method that utilizes the Born-Mayer-Huggins and Coulomb pair potentials and the Stillinger-Weber three-body potential. A system of 406 ions was considered in our calculation. Simulation of a thermal quenching from 3000 K to 300 K was performed to generate a uniform and equilibrium model glass matrix before structure configuration and vibrational frequencies were obtained from the system. The structure of the simulated glass is in agreement with that reported by Krogh-Moe and Mozzi et al. The characteristic network of planar boroxol (B 3 O 6 ) rings is evident in the simulated system. A configuration of a U 6+ cation in the vitreous B 2 O 3 matrix is shown in Fig. 1. It is shown that a nearly linear (UO 2 ) 2+ uranyl ion is coordinated by four equatorial oxygen anions in an approximately planar arrangement. The U-O bond length is approximately 0.178 nm for the axial oxygen and 0.254 nm for the equatorial oxygen, which is in good agreement with the U-O distances obtained from fitting EXAFS spectra. Based on the simulated model structure, the uranyl vibrational spectrum is simulated and compared with experimental results obtained using site-selective fluorescence line narrowing (FLN) techniques

  11. Restoration solution of increased vibrations of the fan plant's support structure

    Directory of Open Access Journals (Sweden)

    Varju Đerđ

    2016-01-01

    Full Text Available This paper presents a restoration solution of increased vibration of the fan plant's support structure. Based on vibrodiagnostic tests and dynamic analysis, a technical solution of the problem is given with additional steel bracing. There is particular emphasis on the diagnosis and forming of a dynamic model.

  12. Experimental vibration analysis for a 3D scaled model of a three-floor steel structure

    Directory of Open Access Journals (Sweden)

    Ernesto F. Castillo

    Full Text Available In this paper we present an experimental study of a three dimensional physical model of a three-floor structure subjected to forced vibrations by imposing displacements in its support. The aim of this work is to analyze the behavior of the building when a dynamic vibration absorber (DVA is acting. An analytic simplified analysis and a numerical study are developed to obtain the natural frequencies of the structure. Experiments are carried out in a vibrating table. The frequency range to be experimentally analyzed is determined by the first natural frequency of the structure for which the DVA damping effects are verified. The equipment capabilities, i.e. the frequencies, amplitudes and admissible load, limit the analyses. Nevertheless, satisfactory results are obtained for the study of the first mode of vibration. The effect of different amplitudes of the imposed support motion is also analyzed. In addition, the damping effect of the DVA device is evaluated upon varying its mass and its location in the structure. The characteristic curves in the frequency domain are obtained computing the Fast Fourier Transformation (FFT of the acceleration history registered with piezoelectric accelerometers at different checkpoints for the cases analyzed.

  13. Structural, vibrational, elastic and topological properties of PaN under pressure

    DEFF Research Database (Denmark)

    Modak, P.; K. Verma, Ashok; Svane, A.

    2013-01-01

    Electronic, structural, vibrational and elastic properties of PaN have been studied both at ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The generalized gradient approximation (GGA) reproduces the groun...

  14. Recent Advances In Structural Vibration And Failure Mode Control In Mainland China: Theory, Experiments And Applications

    International Nuclear Information System (INIS)

    Li Hui; Ou Jinping

    2008-01-01

    A number of researchers have been focused on structural vibration control in the past three decades over the world and fruit achievements have been made. This paper introduces the recent advances in structural vibration control including passive, active and semiactive control in mainland China. Additionally, the co-author extends the structural vibration control to failure mode control. The research on the failure mode control is also involved in this paper. For passive control, this paper introduces full scale tests of buckling-restrained braces conducted to investigate the performance of the dampers and the second-editor of the Code of Seismic Design for Buildings. For active control, this paper introduces the HMD system for wind-induced vibration control of the Guangzhou TV tower. For semiactive control, the smart damping devices, algorithms for semi-active control, design methods and applications of semi-active control for structures are introduced in this paper. The failure mode control for bridges is also introduced

  15. Vibration monitoring of the mechanical behavior of the internal structures of PWR reactors

    International Nuclear Information System (INIS)

    Assedo, R.; Carre, J.C.; Sol, J.C.

    1979-01-01

    The internal structures of pressurized water reactors are the seat of vibrations induced by fluctuations in primary fluid flow. A knowledge of these phenomena is indispensable in order to ensure that the structures are in proper mechanical order. It can also be used for operational monitoring. This paper describes all the methods developed and the results already achieved in this domain. The first part deals with tests on mockup associated with the calculation models which afforded a good knowledge of the vibrational characteristics of the internal structures, as well as the measurements made during hot tests of certain reactors which made it possible to qualify these models on real structures. The second part describes the means of detection (neutron noise, external accelerometers) as well as the processing methods used in the follow-up. A few typical results obtained on site are then presented. Finally, the general principles of operational monitoring of the mechanical behavior of the internal structures are described [fr

  16. Passive Vibration Control of Existing Structures by Gravity-Loaded Cables

    Science.gov (United States)

    Alvis, E.; Tsang, H. H.; Hashemi, M. J.

    2017-06-01

    Structures with high concentration of mass at or close to the top such as highway bridge piers are vulnerable in earthquakes or accidents. In this paper, a simple and convenient retrofit strategy is proposed for minimizing vibrations and damages, extending service life and preventing collapse of existing structures. The proposed system comprises of tension-only cables secured to the sides of the structure through gravity anchor blocks that are free to move in vertical shafts. The system is installed in such a way that the cables do not induce unnecessary stress on the main structure when there is no lateral motion or vibration. The effectiveness of controlling global structural responses is investigated for tension-only bilinear-elastic behaviour of cables. Results of a realistic case study for a reinforced concrete bridge pier show that response reduction is remarkably well under seismic excitation.

  17. Infrared spectra of jennite and tobermorite from first-principles

    Energy Technology Data Exchange (ETDEWEB)

    Vidmer, Alexandre, E-mail: alexandre@vidmer.com; Sclauzero, Gabriele; Pasquarello, Alfredo

    2014-06-01

    The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproduce well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.

  18. Similarity of High-Resolution Tandem Mass Spectrometry Spectra of Structurally Related Micropollutants and Transformation Products

    Science.gov (United States)

    Schollée, Jennifer E.; Schymanski, Emma L.; Stravs, Michael A.; Gulde, Rebekka; Thomaidis, Nikolaos S.; Hollender, Juliane

    2017-12-01

    High-resolution tandem mass spectrometry (HRMS2) with electrospray ionization is frequently applied to study polar organic molecules such as micropollutants. Fragmentation provides structural information to confirm structures of known compounds or propose structures of unknown compounds. Similarity of HRMS2 spectra between structurally related compounds has been suggested to facilitate identification of unknown compounds. To test this hypothesis, the similarity of reference standard HRMS2 spectra was calculated for 243 pairs of micropollutants and their structurally related transformation products (TPs); for comparison, spectral similarity was also calculated for 219 pairs of unrelated compounds. Spectra were measured on Orbitrap and QTOF mass spectrometers and similarity was calculated with the dot product. The influence of different factors on spectral similarity [e.g., normalized collision energy (NCE), merging fragments from all NCEs, and shifting fragments by the mass difference of the pair] was considered. Spectral similarity increased at higher NCEs and highest similarity scores for related pairs were obtained with merged spectra including measured fragments and shifted fragments. Removal of the monoisotopic peak was critical to reduce false positives. Using a spectral similarity score threshold of 0.52, 40% of related pairs and 0% of unrelated pairs were above this value. Structural similarity was estimated with the Tanimoto coefficient and pairs with higher structural similarity generally had higher spectral similarity. Pairs where one or both compounds contained heteroatoms such as sulfur often resulted in dissimilar spectra. This work demonstrates that HRMS2 spectral similarity may indicate structural similarity and that spectral similarity can be used in the future to screen complex samples for related compounds such as micropollutants and TPs, assisting in the prioritization of non-target compounds. [Figure not available: see fulltext.

  19. Vibration test of spherical shell structure and replacing method into mathematical model

    International Nuclear Information System (INIS)

    Takayanagi, M.; Suzuki, S.; Okamura, T.; Haas, E.E.; Krutzik, N.J.

    1989-01-01

    To verify the beam-type and oval-type vibratory characteristics of a spherical shell structure, two test specimens were made and vibration tests were carried out. Results of these tests are compared with results of detailed analyses using 3-D FEM and 2-D axisymmetric FEM models. The analytical results of overall vibratory characteristics are in good agreement with the test results, has been found that the effect of the attached mass should be considered in evaluating local vibration. The replacing method into equivalent beam model is proposed

  20. Effect of Space Vehicle Structure Vibration on Control Moment Gyroscope Dynamics

    Science.gov (United States)

    Dobrinskaya, Tatiana

    2008-01-01

    Control Moment Gyroscopes (CMGs) are used for non-propulsive attitude control of satellites and space stations, including the International Space Station (ISS). CMGs could be essential for future long duration space missions due to the fact that they help to save propellant. CMGs were successfully tested on the ground for many years, and have been successfully used on satellites. However, operations have shown that the CMG service life on the ISS is significantly shorter than predicted. Since the dynamic environment of the ISS differs greatly from the nominal environment of satellites, it was important to analyze how operations specific to the station (dockings and undockings, huge solar array motion, crew exercising, robotic operations, etc) can affect the CMG performance. This task became even more important since the first CMG failure onboard the ISS. The CMG failure resulted in the limitation of the attitude control capabilities, more propellant consumption, and additional operational issues. Therefore, the goal of this work was to find out how the vibrations of a space vehicle structure, caused by a variety of onboard operations, can affect the CMG dynamics and performance. The equations of CMG motion were derived and analyzed for the case when the gyro foundation can vibrate in any direction. The analysis was performed for unbalanced CMG gimbals to match the CMG configuration on ISS. The analysis showed that vehicle structure vibrations can amplify and significantly change the CMG motion if the gyro gimbals are unbalanced in flight. The resonance frequencies were found. It was shown that the resonance effect depends on the magnitude of gimbal imbalance, on the direction of a structure vibration, and on gimbal bearing friction. Computer modeling results of CMG dynamics affected by the external vibration are presented. The results can explain some of the CMG vibration telemetry observed on ISS. This work shows that balancing the CMG gimbals decreases the effect