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Sample records for accurate fundamental vibrational

  1. Accurate ab initio vibrational energies of methyl chloride

    SciTech Connect

    Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

    2015-06-28

    Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH{sub 3}{sup 35}Cl and CH{sub 3}{sup 37}Cl. The respective PESs, CBS-35{sup  HL}, and CBS-37{sup  HL}, are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY {sub 3}Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35{sup  HL} and CBS-37{sup  HL} PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm{sup −1}, respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH{sub 3}Cl without empirical refinement of the respective PESs.

  2. Accurate ab initio vibrational energies of methyl chloride.

    PubMed

    Owens, Alec; Yurchenko, Sergei N; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

    2015-06-28

    Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH3 (35)Cl and CH3 (37)Cl. The respective PESs, CBS-35( HL), and CBS-37( HL), are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY 3Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35( HL) and CBS-37( HL) PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm(-1), respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH3Cl without empirical refinement of the respective PESs. PMID:26133427

  3. Accurate ab initio vibrational energies of methyl chloride

    NASA Astrophysics Data System (ADS)

    Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

    2015-06-01

    Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH335Cl and CH337Cl. The respective PESs, CBS-35 HL, and CBS-37 HL, are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY 3Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35 HL and CBS-37 HL PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm-1, respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH3Cl without empirical refinement of the respective PESs.

  4. Fundamentals of IC engine torsional vibration

    SciTech Connect

    Doughty, S.

    1988-01-01

    Fluctuations in IC engine cylinder pressure are an obvious source of torsional vibration excitation, although the details of the coupling from cylinder pressure to torque on the crankshaft are complicated. A second, less obvious source of torsional excitation is the effect of variable inertia associated with the engine slider-crank mechanism. This is a tutorial paper, intended to show the relation between, on the one hand, the actual engine slider-crank mechanism subject to combustion gas pressure and, on the other hand, the models commonly used for torsional vibration analysis that involve constant inertias subject to torques expressed by Fourier series. As such, it uses some new approaches to reach previously known results with a greater degree of physical insight. The presentation is in terms of a single cylinder, two stroke engine with load, and makes clear the roles of piston mass, connecting rod mass and moment of inertia, and crank inertia as they affect both the effective inertia and the effective torque. The determination of natural frequencies and the forced vibration response calculation are briefly described to complete the analysis. The development of a Fourier series representation for the effective torque, including both the cylinder pressure and inertia variation is also discussed. The various components for the response are identified, in an effort to clarify the meaning of terms such as ''zero frequency mode,'' ''rigid body mode,'' and ''twisting mode.''

  5. Driving an Active Vibration Balancer to Minimize Vibrations at the Fundamental and Harmonic Frequencies

    NASA Technical Reports Server (NTRS)

    Holliday, Ezekiel S. (Inventor)

    2014-01-01

    Vibrations of a principal machine are reduced at the fundamental and harmonic frequencies by driving the drive motor of an active balancer with balancing signals at the fundamental and selected harmonics. Vibrations are sensed to provide a signal representing the mechanical vibrations. A balancing signal generator for the fundamental and for each selected harmonic processes the sensed vibration signal with adaptive filter algorithms of adaptive filters for each frequency to generate a balancing signal for each frequency. Reference inputs for each frequency are applied to the adaptive filter algorithms of each balancing signal generator at the frequency assigned to the generator. The harmonic balancing signals for all of the frequencies are summed and applied to drive the drive motor. The harmonic balancing signals drive the drive motor with a drive voltage component in opposition to the vibration at each frequency.

  6. Vibration of clamped right triangular thin plates: Accurate simplified solutions

    NASA Astrophysics Data System (ADS)

    Saliba, H. T.

    1994-12-01

    Use of the superposition techniques in the free-vibration analyses of thin plates, as they were first introduced by Gorman, has provided simple and effective solutions to a vast number of rectangular plate problems. A modified superposition method is presented that is a noticeable improvement over existing techniques. It deals only with simple support conditions, leading to a simple, highly accurate, and very economical solution to the free-vibration problem of simply-supported right angle triangular plates. The modified method is also applicable to clamped-edge conditions.

  7. An Accurate Quartic Force Field and Vibrational Frequencies for HNO and DNO

    NASA Technical Reports Server (NTRS)

    Dateo, Christopher E.; Lee, Timothy J.; Schwenke, David W.

    1994-01-01

    An accurate ab initio quartic force field for HNO has been determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T), in conjunction with the correlation consistent polarized valence triple zeta (cc-pVTZ) basis set. Improved harmonic frequencies were determined with the cc-pVQZ basis set. Fundamental vibrational frequencies were determined using a second-order perturbation theory analysis and also using variational calculations. The N-0 stretch and bending fundamentals are determined well from both vibrational analyses. The H-N stretch, however, is shown to have an unusually large anharmonic correction, and is not well determined using second-order perturbation theory. The H-N fundamental is well determined from the variational calculations, demonstrating the quality of the ab initio quartic force field. The zero-point energy of HNO that should be used in isodesmic reactions is also discussed.

  8. Fundamental Study on Vibration Diagnosis for High Speed Rotational Machine using Wavelet Transform

    NASA Astrophysics Data System (ADS)

    Kawada, Masatake; Yamada, Koji; Yamashita, Katsuya

    In this paper we presented results of fundamental study to introduce the wavelet transform to vibration diagnosis for high-speed rotational machine such as steam turbine, gas turbine, and generator and so on. It is required to detect and distinguish typical vibration of high-speed rotational machine accurately in order to diagnose the machine. The wavelet transform is used in many fields because it is able to visualize phenomenon in time-frequency domain and to detect the beginning time and the duration of it. We made a model rotor supported with two journal bearings to simulate contact vibration, clearance vibration, and oil whip. The vibration phenomena were measured with vertical and horizontal displacement meters at the rotor and vertical and horizontal accelerometers at the rotor bearing and visualized in the time-frequency domain by the wavelet transform. It is found that the dynamic spectra obtained by the wavelet transform of the vertical and horizontal components of displacement and acceleration signals are different for each vibration phenomenon, therefore, this method is able to distinguish each kind of vibration phenomenon. Each vibration phenomenon can be detected and distinguished at the early stage.

  9. Vibration of clamped right triangular thin plates: Accurate simplified solutions

    NASA Astrophysics Data System (ADS)

    Saliba, H. T.

    1994-12-01

    Use of the superposition techniques in the free-vibration analyses of thin plates, as they were first introduced by Gorman, has provided simple and effective solutions to a vast number of rectangular plate problems. The method has also been extended to nonrectangular plates such as triangular and trapezoidal plates. However, serious difficulties were encountered in some of these analyses. These difficulties were discussed and obviated in Salibra, 1990. This reference, however, dealt only with simple support conditions, leading to a simple, highly accurate, and very economical solution to the free-vibration problem of simply supported right angle triangular plates. The purpose of this Note is to show that the modified superposition method of Salibra, 1990 is also applicable to clamped-edge conditions. This is accomplished through the application of this method to the title problem.

  10. Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.; Martin, Jan M. L.; Taylor, Peter R.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

  11. Fundamental vibrational transitions of hydrogen chloride detected in CRL 2136

    NASA Astrophysics Data System (ADS)

    Goto, M.; Usuda, T.; Geballe, T. R.; Menten, K. M.; Indriolo, N.; Neufeld, D. A.

    2013-10-01

    Aims: We would like to understand the chemistry of dense clouds and their hot cores more quantitatively by obtaining more complete knowledge of the chemical species present in them. Methods: We have obtained high-resolution infrared absorption spectroscopy at 3-4 μm toward the bright infrared source CRL 2136. Results: The fundamental vibration-rotation band of HCl has been detected within a dense cloud for the first time. The HCl is probably located in the warm compact circumstellar envelope or disk of CRL 2136. The fractional abundance of HCl is (4.9-8.7) × 10-8, indicating that approximately 20% of the elemental chlorine is in gaseous HCl. The kinetic temperature of the absorbing gas is 250 K, half the value determined from infrared spectroscopy of 13CO and H2O. The percentage of chlorine in HCl is approximately that expected for gas at this temperature. The reason for the difference in temperatures between the various molecular species is unknown. Based on data collected in CRIRES open-time program [289.C-5042] at the VLT on Cerro Paranal (Chile), which is operated by the European Southern Observatory (ESO).Based on data collected in IRCS program [S12A-075] at Subaru Telescope on Mauna Kea, Hawaii, operated by the National Astronomical Observatory of Japan (NAOJ).Tables 1 and 2 are available in electronic form at http://www.aanda.org

  12. Rovibrational spectroscopic constants and fundamental vibrational frequencies for isotopologues of cyclic and bent singlet HC{sub 2}N isomers

    SciTech Connect

    Inostroza, Natalia; Fortenberry, Ryan C.; Lee, Timothy J.; Huang, Xinchuan

    2013-12-01

    Through established, highly accurate ab initio quartic force fields, a complete set of fundamental vibrational frequencies, rotational constants, and rovibrational coupling and centrifugal distortion constants have been determined for both the cyclic 1 {sup 1} A' and bent 2 {sup 1} A' DCCN, H{sup 13}CCN, HC{sup 13}CN, and HCC{sup 15}N isotopologues of HCCN. Spectroscopic constants are computed for all isotopologues using second-order vibrational perturbation theory (VPT2), and the fundamental vibrational frequencies are computed with VPT2 and vibrational configuration interaction (VCI) theory. Agreement between VPT2 and VCI results is quite good, with the fundamental vibrational frequencies of the bent isomer isotopologues in accord to within a 0.1-3.2 cm{sup –1} range. Similar accuracies are present for the cyclic isomer isotopologues. The data generated here serve as a reference for astronomical observations of these closed-shell, highly dipolar molecules using new, high-resolution telescopes and as reference for laboratory studies where isotopic labeling may lead to elucidation of the formation mechanism for the known interstellar molecule: X {sup 3} A' HCCN.

  13. Rovibrational Spectroscopic Constants and Fundamental Vibrational Frequencies for Isotopologues of Cyclic and Bent Singlet HC2N isomers

    NASA Technical Reports Server (NTRS)

    Inostroza, Natalia; Fortenberry, Ryan C.; Huang, Xinchuan; Lee, Timothy J.

    2013-01-01

    Through established, highly-accurate ab initio quartic force fields (QFFs), a complete set of fundamental vibrational frequencies, rotational constants, and rovibrational coupling and centrifugal distortion constants have been determined for both the cyclic 1(sup 1) 1A' and bent 2(sup 1)A' DCCN, H(C13)CCN, HC(C-13)N, and HCC(N-15) isotopologues of HCCN. Spectroscopic constants are computed for all isotopologues using second-order vibrational perturbation theory (VPT2), and the fundamental vibrational frequencies are computed with VPT2 and vibrational configuration interaction (VCI) theory. Agreement between VPT2 and VCI results is quite good with the fundamental vibrational frequencies of the bent isomer isotopologues in accord to within a 0.1 to 3.2 / cm range. Similar accuracies are present for the cyclic isomer isotopologues. The data generated here serve as a reference for astronomical observations of these closed-shell, highly-dipolar molecules using new, high-resolution telescopes and as reference for laboratory studies where isotopic labeling may lead to elucidation of the formation mechanism for the known interstellar molecule: X 3A0 HCCN.

  14. Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3(+).

    PubMed

    Huang, Xinchuan; Taylor, Peter R; Lee, Timothy J

    2011-05-19

    High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C(3)H(3)(+) molecular cation, referred to as c-C(3)H(3)(+) and l-C(3)H(3)(+). Specifically, the singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-particle basis set limit, and corrections for scalar relativity and core correlation have been included. The QFFs have been used to compute highly accurate fundamental vibrational frequencies and other spectroscopic constants by use of both vibrational second-order perturbation theory and variational methods to solve the nuclear Schrödinger equation. Agreement between our best computed fundamental vibrational frequencies and recent infrared photodissociation experiments is reasonable for most bands, but there are a few exceptions. Possible sources for the discrepancies are discussed. We determine the energy difference between the cyclic and linear forms of C(3)H(3)(+), obtaining 27.9 kcal/mol at 0 K, which should be the most reliable available. It is expected that the fundamental vibrational frequencies and spectroscopic constants presented here for c-C(3)H(3)(+) and l-C(3)H(3)(+) are the most reliable available for the free gas-phase species, and it is hoped that these will be useful in the assignment of future high-resolution laboratory experiments or astronomical observations. PMID:21510653

  15. Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C3H3(+)

    NASA Technical Reports Server (NTRS)

    Huang, Xinchuan; Taylor, Peter R.; Lee, Timothy J.

    2011-01-01

    High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C H + molecular cation, referred to as c-C H + and I-C H +. Specifically the 33 3333 singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-particle basis set limit and corrections for scalar relativity and core correlation have been included. The QFFs have been used to compute highly accurate fundamental vibrational frequencies and other spectroscopic constants using both vibrational 2nd-order perturbation theory and variational methods to solve the nuclear Schroedinger equation. Agreement between our best computed fundamental vibrational frequencies and recent infrared photodissociation experiments is reasonable for most bands, but there are a few exceptions. Possible sources for the discrepancies are discussed. We determine the energy difference between the cyclic and linear forms of C H +, 33 obtaining 27.9 kcal/mol at 0 K, which should be the most reliable available. It is expected that the fundamental vibrational frequencies and spectroscopic constants presented here for c-C H + 33 and I-C H + are the most reliable available for the free gas-phase species and it is hoped that 33 these will be useful in the assignment of future high-resolution laboratory experiments or astronomical observations.

  16. Accurate calculation and assignment of highly excited vibrational levels of floppy triatomic molecules in a basis of adiabatic vibrational eigenstates

    NASA Astrophysics Data System (ADS)

    Bačić, Z.

    1991-09-01

    We show that the triatomic adiabatic vibrational eigenstates (AVES) provide a convenient basis for accurate discrete variable representation (DVR) calculation and automatic assignment of highly excited, large amplitude motion vibrational states of floppy triatomic molecules. The DVR-AVES states are eigenvectors of the diagonal (in the stretch states) blocks of the adiabatically rearranged triatomic DVR-ray eigenvector (DVR-REV) Hamiltonian [J. C. Light and Z. Bačić, J. Chem. Phys. 87, 4008 (1987)]. The transformation of the full triatomic vibrational Hamiltonian from the DVR-REV basis to the new DVR-AVES basis is simple, and does not involve calculation of any new matrix elements. No dynamical approximation is made in the energy level calculation by the DVR-AVES approach; its accuracy and efficiency are identical to those of the DVR-REV method. The DVR-AVES states, as the adiabatic approximation to the vibrational states of a triatomic molecule, are labeled by three vibrational quantum numbers. Consequently, accurate large amplitude motion vibrational levels obtained by diagonalizing the full vibrational Hamiltonian transformed to the DVR-AVES basis, can be assigned automatically by the code, with the three quantum numbers of the dominant DVR-AVES state associated with the largest (by modulus) eigenvector element in the DVR-AVES basis. The DVR-AVES approach is used to calculate accurate highly excited localized and delocalized vibrational levels of HCN/HNC and LiCN/LiNC. A significant fraction of localized states of both systems, below and above the isomerization barrier, is assigned automatically, without inspection of wave function plots or separate approximate calculations.

  17. Effects of fundamental frequency normalization on vibration-based vehicle classification

    NASA Astrophysics Data System (ADS)

    Smith, Ashley; Goley, Steve; Vongsy, Karmon; Shaw, Arnab; Dierking, Matthew

    2015-05-01

    Vibrometry offers the potential to classify a target based on its vibration spectrum. Signal processing is necessary for extracting features from the sensing signal for classification. This paper investigates the effects of fundamental frequency normalization on the end-to-end classification process [1]. Using the fundamental frequency, assumed to be the engine's firing frequency, has previously been used successfully to classify vehicles [2, 3]. The fundamental frequency attempts to remove the vibration variations due to the engine's revolution per minute (rpm) changes. Vibration signatures with and without fundamental frequency are converted to ten features that are classified and compared. To evaluate the classification performance confusion matrices are constructed and analyzed. A statistical analysis of the features is also performed to determine how the fundamental frequency normalization affects the features. These methods were studied on three datasets including three military vehicles and six civilian vehicles. Accelerometer data from each of these data collections is tested with and without normalization.

  18. Prediction of absolute infrared intensities for the fundamental vibrations of H2O2

    NASA Technical Reports Server (NTRS)

    Rogers, J. D.; Hillman, J. J.

    1981-01-01

    Absolute infrared intensities are predicted for the vibrational bands of gas-phase H2O2 by the use of a hydrogen atomic polar tensor transferred from the hydroxyl hydrogen atom of CH3OH. These predicted intensities are compared with intensities predicted by the use of a hydrogen atomic polar tensor transferred from H2O. The predicted relative intensities agree well with published spectra of gas-phase H2O2, and the predicted absolute intensities are expected to be accurate to within at least a factor of two. Among the vibrational degrees of freedom, the antisymmetric O-H bending mode nu(6) is found to be the strongest with a calculated intensity of 60.5 km/mole. The torsional band, a consequence of hindered rotation, is found to be the most intense fundamental with a predicted intensity of 120 km/mole. These results are compared with the recent absolute intensity determinations for the nu(6) band.

  19. Fundamental Study on the Effect of High Frequency Vibration on Ride Comfort

    NASA Astrophysics Data System (ADS)

    Nakagawa, Chizuru; Shimamune, Ryohei; Watanabe, Ken; Suzuki, Erimitsu

    To develop a more suitable method of evaluating ride comfort of high speed trains, a fundamental study was conducted on sensitivity of passengers to various frequencies of vibration with respect to ride comfort. Experiments were performed on 55 subjects using an electrodynamic vibration system that can generate vibrations in the frequency range of 1 to 80 Hz in the vertical direction. Results of experiments indicated that the subjects tend to experience greater discomfort when exposed to high frequency vibrations than that presumed by the conventional Japanese ride comfort assessment method, the "Ride Comfort Level."

  20. Fundamental issues in nonlinear wideband-vibration energy harvesting

    NASA Astrophysics Data System (ADS)

    Halvorsen, Einar

    2013-04-01

    Mechanically nonlinear energy harvesters driven by broadband vibrations modeled as white noise are investigated. We derive an upper bound on output power versus load resistance and show that, subject to mild restrictions that we make precise, the upper-bound performance can be obtained by a linear harvester with appropriate stiffness. Despite this, nonlinear harvesters can have implementation-related advantages. Based on the Kramers equation, we numerically obtain the output power at weak coupling for a selection of phenomenological elastic potentials and discuss their merits.

  1. Absorptivity of nitric oxide in the fundamental vibrational band

    NASA Astrophysics Data System (ADS)

    Holland, R. F.; Vasquez, M. C.; Beattie, W. H.; McDowell, R. S.

    1983-05-01

    From observations of the spectral absorbance of mixtures of nitric oxide in nitrogen at room temperature, an integrated absorptivity for the NO fundamental band of 137.3 + or - 4.6 per(sq cm atm) at 0 C is derived. The indicated uncertainty is the estimated maximum error.

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

    PubMed Central

    Madebene, Bruno; Ulusoy, Inga; Mancera, Luis; Scribano, Yohann; Chulkov, Sergey

    2011-01-01

    Summary We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation of the vibrational self-consistent field approach and its correlation corrections. We show that our approach is both robust, accurate and can be easily deployed on computational grids in order to provide an efficient computational tool. We also present results on the vibrational spectrum of hydrogen fluoride on pyrene, on the thiophene molecule in the gas phase, and on small neutral gold clusters. PMID:22003450

  3. The lowest frequency vibrational fundamental of disilane: A three-band analysis

    NASA Astrophysics Data System (ADS)

    Borvayeh, L.; Moazzen-Ahmadi, N.; Horneman, V.-M.

    2007-04-01

    The lowest frequency perpendicular fundamental band ν9 of disilane has been analyzed to investigate torsion mediated vibrational interactions. We report here a three-band analysis involving torsional levels built on the ground state, the ν9 vibrational fundamental, and ν3 fundamental. This analysis includes transitions from the far-infrared torsional bands, ν4, 2 ν4 - ν4, 3 ν4 - 2 ν4, two perturbation-allowed rotational series from the overtone band 3 ν4 and transitions restricted to -21 ⩽ kΔ k ⩽ 21 in the ν9 fundamental band. An excellent fit to the included data was obtained. Two interactions are identified in this fit, a resonant Coriolis interaction between the ν9 torsional stack and that of the ground vibrational state and a Fermi interaction between the ν3 fundamental and the gs. The introduction of the Fermi interaction causes a large change in the barrier height for the ground vibrational state and makes the barrier shape parameter redundant, indicating that the vibrational contributions to the experimental barrier shape are dominant. Such effects have also been observed for ethane and other similar molecules.

  4. Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields.

    PubMed

    Huang, Xinchuan; Fortenberry, Ryan C; Lee, Timothy J

    2013-08-28

    The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(J) quartic distortion constants agree with experiment to within 3%. The known gas phase O-H stretch of NNOH(+) is 3330.91 cm(-1), and the vibrational configuration interaction computed result is 3330.9 cm(-1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the interstellar medium and the laboratory. PMID:24007003

  5. Protonated Nitrous Oxide, NNOH(+): Fundamental Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields

    NASA Technical Reports Server (NTRS)

    Huang, Xinchuan; Fortenberry, Ryan C.; Lee, Timothy J.

    2013-01-01

    The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(subJ) quartic distortion constants agree with experiment to within 3%. The known gas phase O-H stretch of NNOH(+) is 3330.91 cm(exp-1), and the vibrational configuration interaction computed result is 3330.9 cm(exp-1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the ISM and the laboratory.

  6. Vocal fold vibrations at high soprano fundamental frequencies.

    PubMed

    Echternach, Matthias; Döllinger, Michael; Sundberg, Johan; Traser, Louisa; Richter, Bernhard

    2013-02-01

    Human voice production at very high fundamental frequencies is not yet understood in detail. It was hypothesized that these frequencies are produced by turbulences, vocal tract/vocal fold interactions, or vocal fold oscillations without closure. Hitherto it has been impossible to visually analyze the vocal mechanism due to technical limitations. Latest high-speed technology, which captures 20,000 frames/s, using transnasal endoscopy was applied. Up to 1568 Hz human vocal folds do exhibit oscillations with complete closure. Therefore, the recent results suggest that human voice production at very high F0s up to 1568 Hz is not caused by turbulence, but rather by airflow modulation from vocal fold oscillations. PMID:23363198

  7. Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers

    SciTech Connect

    Fedorov, Dmitry A.; Varganov, Sergey A.; Derevianko, Andrei

    2014-05-14

    We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X{sup 1}Σ{sup +} electronic state using the coupled cluster with singles doubles and triples method. All-electron quadruple-ζ basis sets with additional core functions are used for Li and Na, and small-core relativistic effective core potentials with quadruple-ζ quality basis sets are used for K, Rb, and Cs. The inclusion of the coupled cluster non-perturbative triple excitations is shown to be crucial for obtaining the accurate potential energy curves. A large one-electron basis set with additional core functions is needed for the accurate prediction of permanent dipole moments. The dissociation energies are overestimated by only 14 cm{sup −1} for LiNa and by no more than 114 cm{sup −1} for the other molecules. The discrepancies between the experimental and calculated harmonic vibrational frequencies are less than 1.7 cm{sup −1}, and the discrepancies for the anharmonic correction are less than 0.1 cm{sup −1}. We show that correlation between atomic electronegativity differences and permanent dipole moment of heteronuclear alkali dimers is not perfect. To obtain the vibrational energies and wave functions the vibrational Schrödinger equation is solved with the B-spline basis set method. The transition dipole moments between all vibrational states, the Einstein coefficients, and the lifetimes of the vibrational states are calculated. We analyze the decay rates of the vibrational states in terms of spontaneous emission, and stimulated emission and absorption induced by black body radiation. In all studied heteronuclear alkali dimers the ground vibrational states have much longer lifetimes than any excited states.

  8. Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers

    NASA Astrophysics Data System (ADS)

    Fedorov, Dmitry A.; Derevianko, Andrei; Varganov, Sergey A.

    2014-05-01

    We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X1Σ+ electronic state using the coupled cluster with singles doubles and triples method. All-electron quadruple-ζ basis sets with additional core functions are used for Li and Na, and small-core relativistic effective core potentials with quadruple-ζ quality basis sets are used for K, Rb, and Cs. The inclusion of the coupled cluster non-perturbative triple excitations is shown to be crucial for obtaining the accurate potential energy curves. A large one-electron basis set with additional core functions is needed for the accurate prediction of permanent dipole moments. The dissociation energies are overestimated by only 14 cm-1 for LiNa and by no more than 114 cm-1 for the other molecules. The discrepancies between the experimental and calculated harmonic vibrational frequencies are less than 1.7 cm-1, and the discrepancies for the anharmonic correction are less than 0.1 cm-1. We show that correlation between atomic electronegativity differences and permanent dipole moment of heteronuclear alkali dimers is not perfect. To obtain the vibrational energies and wave functions the vibrational Schrödinger equation is solved with the B-spline basis set method. The transition dipole moments between all vibrational states, the Einstein coefficients, and the lifetimes of the vibrational states are calculated. We analyze the decay rates of the vibrational states in terms of spontaneous emission, and stimulated emission and absorption induced by black body radiation. In all studied heteronuclear alkali dimers the ground vibrational states have much longer lifetimes than any excited states.

  9. The No Vibrational Fundamental Band: Temperature Dependence of N2- Broadening Coefficients

    NASA Technical Reports Server (NTRS)

    Spencer, M. N.; Jr., C. Chackerian; Giver, L. P.; Brown, L. R.

    1995-01-01

    Rovibrational spectra of the vibrational fundamental of nitric oxide have been recorded under N2-broadening conditions using the Solar McMath FTS at the Kitt Peak National Observatory. The temperature range for the experiments was 296K to 183K. Qualitative as well as quantitative discrepancies are observed between these experimental determinations of the temperature dependence.

  10. An accurate {ital ab initio} HOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment

    SciTech Connect

    Skokov, S.; Peterson, K.A.; Bowman, J.M.

    1998-08-01

    Accurate {ital ab initio} multireference configuration interaction (CI) calculations with large correlation-consistent basis sets are performed for HOCl. After extrapolation to the complete basis set limit, the {ital ab initio} data are precisely fit to give a semiglobal three-dimensional potential energy surface to describe HOCl{r_arrow}Cl+OH from high overtone excitation of the OH-stretch. The average absolute deviation between the {ital ab initio} and fitted energies is 4.2thinspcm{sup {minus}1} for energies up to 60 kcal/mol relative to the HOCl minimum. Vibrational energies of HOCl including the six overtones of the OH-stretch are computed using a vibrational-Cl method on the fitted potential and also on a slightly adjusted potential. Near-spectroscopic accuracy is obtained using the adjusted potential; the average absolute deviation between theory and experiment for 19 experimentally reported states is 4.8thinspcm{sup {minus}1}. Very good agreement with experiment is also obtained for numerous rotational energies for the ground vibrational state, the ClO-stretch fundamental, and the fifth overtone of the OH-stretch. {copyright} {ital 1998 American Institute of Physics.}

  11. The fundamental role of quantized vibrations in coherent light harvesting by cryptophyte algae

    NASA Astrophysics Data System (ADS)

    Kolli, Avinash; O'Reilly, Edward J.; Scholes, Gregory D.; Olaya-Castro, Alexandra

    2012-11-01

    The influence of fast vibrations on energy transfer and conversion in natural molecular aggregates is an issue of central interest. This article shows the important role of high-energy quantized vibrations and their non-equilibrium dynamics for energy transfer in photosynthetic systems with highly localized excitonic states. We consider the cryptophyte antennae protein phycoerythrin 545 and show that coupling to quantized vibrations, which are quasi-resonant with excitonic transitions is fundamental for biological function as it generates non-cascaded transport with rapid and wider spatial distribution of excitation energy. Our work also indicates that the non-equilibrium dynamics of such vibrations can manifest itself in ultrafast beating of both excitonic populations and coherences at room temperature, with time scales in agreement with those reported in experiments. Moreover, we show that mechanisms supporting coherent excitonic dynamics assist coupling to selected modes that channel energy to preferential sites in the complex. We therefore argue that, in the presence of strong coupling between electronic excitations and quantized vibrations, a concrete and important advantage of quantum coherent dynamics is precisely to tune resonances that promote fast and effective energy distribution.

  12. The No Vibrational Fundamental Band: Temperature Dependence of N2-Broadening Coefficients

    NASA Technical Reports Server (NTRS)

    Spencer, M. N.; Chackerian, C., Jr.; Giver, L. P.; Brown, L. R.; Strawa, Anthony W. (Technical Monitor)

    1995-01-01

    Rovibrational spectra of the vibrational fundamental of nitric oxide have been recorded under N2-broadening conditions at 0.0056 cm(exp-1) resolution using the Solar McMath FTS at the Kitt Peak National Observatory. The temperature range for the experiments was 296 K to 183 K. The 30 cm absorption cell used for the measurements is cooled with a helium compressor and can operate at temperatures down to 60 K; vibration isolation of the cell allows its use with high performance Fourier Transform Spectrometers. From these spectra, N2-broadened line widths have been determined thru m = 16.5. Qualitative as well as quantitative discrepancies are observed between our experimental determinations of the temperature dependence of the broadening and theoretical calculations.

  13. Accurate variational calculations and analysis of the HOCl vibrational energy spectrum

    SciTech Connect

    Skokov, S.; Qi, J.; Bowman, J.M.; Yang, C.; Gray, S.K.; Peterson, K.A. |; Mandelshtam, V.A.

    1998-12-01

    Large scale variational calculations for the vibrational states of HOCl are performed using a recently developed, accurate {ital ab initio} potential energy surface. Three different approaches for obtaining vibrational states are employed and contrasted; a truncation/recoupling scheme with direct diagonalization, the Lanczos method, and Chebyshev iteration with filter diagonalization. The complete spectrum of bound states for nonrotating HOCl is computed and analyzed within a random matrix theory framework. This analysis indicates almost entirely regular dynamics with only a small degree of chaos. The nearly regular spectral structure allows us to make assignments for the most significant part of the spectrum, based on analysis of coordinate expectation values and eigenfunctions. Ground state dipole moments and dipole transition probabilities are also calculated using accurate {ital ab initio} data. Computed values are in good agreement with available experimental data. Some exact rovibrational calculations for J=1, including Coriolis coupling, are performed. The exact results are nearly identical with those obtained from the adiabatic rotation approximation and very close to those from the centrifugal sudden approximation, thus indicating a very small degree of asymmetry and Coriolis coupling for the HOCl molecule. {copyright} {ital 1998 American Institute of Physics.}

  14. HCl vibrational fundamental band - Line intensities and temperature dependence of self-broadening coefficients

    NASA Technical Reports Server (NTRS)

    Chackerian, C., Jr.; Goorvitch, D.; Giver, L. P.

    1985-01-01

    Self-broadening in the vibrational fundamental of HCl is inversely proportional to the temperature for transitions which lie near the Boltzmann rotational maximum and becomes monotonically less temperature-dependent as the rotational quantum number increases. The rotationless transition moment was found to have the value of 5.57 + or - 0.13 x 10 to the -3rd (Debye)-squared and the first Herman-Wallis factor, C = -2.543 + or - 0.019 x 10 to the -2nd.

  15. Free Vibration of Simply Supported General Triangular Thin Plates: AN Accurate Simplified Solution

    NASA Astrophysics Data System (ADS)

    Saliba, H. T.

    1996-09-01

    In this paper, a highly accurate, simplified, and economical solution is provided for the free vibration problem of simply supported thin general triangular plates. The method is applicable to thin plates with linear boundaries regardless of there geometrical shapes. Results are compared with previously published reliable data for both the isosceles as well as the general triangles. Excellent agreements are reported. Eigenvalues are provided for a wide range of place aspect ratios. The first five mode shapes for some isosceles triangles are also provided for illustrative purposes. The advantages of the solution presented in the paper over previously published solutions are briefly discussed. Although the paper deals only with simple support conditions, it is mentioned that any combination of classical boundary conditions, with or without complicating factors, can easily be handled.

  16. Fundamental kinetics and innovative applications of nonequilibrium atomic vibration in thermal energy transport and conversion

    NASA Astrophysics Data System (ADS)

    Shin, Seungha

    All energy conversion inefficiencies begin with emission of resonant atomic motions, e.g., vibrations, and are declared as waste heat once these motions thermalize to equilibrium. The nonequilibrium energy occupancy of the vibrational modes can be targeted as a harvestable, low entropy energy source for direct conversion to electric energy. Since the lifetime of these resonant vibrations is short, special nanostructures are required with the appropriate tuning of the kinetics. These in turn require multiscale, multiphysics treatments. Atomic vibration is described with quasiparticle phonon in solid, and the optical phonon emission is dominant relaxation channel in semiconductors. These optical modes become over-occupied when their emission rate becomes larger than their decay rate, thus hindering energy relaxation and transport in devices. Effective removal of these phonons by drifting electrons is investigated by manipulating the electron distribution to have higher population in the low-energy states, thus allowing favorable phonon absorption. This is done through introduction, design and analysis of a heterobarrier conducting current, where the band gap is controlled by alloying, thus creating a spatial variation which is abrupt followed by a linear gradient (to ensure directed current). Self-consistent ensemble Monte Carlo simulations based on interaction kinetics between electron and phonon show that up to 19% of the phonon energy is converted to electric potential with an optimized GaAs/AlxGa1-xAs barrier structure over a range of current and electron densities, and this system is also verified through statistical entropy analysis. This direct energy conversion improves the device performance with lower operation temperature and enhances overall energy conversion efficiency. Through this study, the paradigm for harvesting the resonant atomic vibration is proposed, reversing the general role of phonon as only causing electric potential drop. Fundamentals

  17. Towards the computations of accurate spectroscopic parameters and vibrational spectra for organic compounds

    NASA Astrophysics Data System (ADS)

    Hochlaf, M.; Puzzarini, C.; Senent, M. L.

    2015-07-01

    We present multi-component computations for rotational constants, vibrational and torsional levels of medium-sized molecules. Through the treatment of two organic sulphur molecules, ethyl mercaptan and dimethyl sulphide, which are relevant for atmospheric and astrophysical media, we point out the outstanding capabilities of explicitly correlated coupled clusters (CCSD(T)-F12) method in conjunction with the cc-pVTZ-F12 basis set for the accurate predictions of such quantities. Indeed, we show that the CCSD(T)-F12/cc-pVTZ-F12 equilibrium rotational constants are in good agreement with those obtained by means of a composite scheme based on CCSD(T) calculations that accounts for the extrapolation to the complete basis set (CBS) limit and core-correlation effects [CCSD(T)/CBS+CV], thus leading to values of ground-state rotational constants rather close to the corresponding experimental data. For vibrational and torsional levels, our analysis reveals that the anharmonic frequencies derived from CCSD(T)-F12/cc-pVTZ-F12 harmonic frequencies and anharmonic corrections (Δν = ω - ν) at the CCSD/cc-pVTZ level closely agree with experimental results. The pattern of the torsional transitions and the shape of the potential energy surfaces along the torsional modes are also well reproduced using the CCSD(T)-F12/cc-pVTZ-F12 energies. Interestingly, this good accuracy is accompanied with a strong reduction of the computational costs. This makes the procedures proposed here as schemes of choice for effective and accurate prediction of spectroscopic properties of organic compounds. Finally, popular density functional approaches are compared with the coupled cluster (CC) methodologies in torsional studies. The long-range CAM-B3LYP functional of Handy and co-workers is recommended for large systems.

  18. Studies of collision-induced emission in the fundamental vibration-rotation band of H2

    NASA Astrophysics Data System (ADS)

    Caledonia, G. E.; Krech, R. H.; Wilkerson, T.; Taylor, R. L.; Birnbaum, G.

    Measurements are presented of the collision induced emission (CIE) from the fundamental vibration-rotation band of H2 taken over the temperature range of 900-3000 K. The spectral shape and strength of this IR band centered about 2.4 microns has been measured behind reflected shocks in mixtures of H2/Ar. The observed radiation at elevated temperatures is found to be dominantly in the Q branch. The results, compared with theory, show that radiation at elevated temperatures is primarily the result of an induced dipole moment in H2 induced by the overlap between the H2 and Ar electron clouds during collision. The strength of this interaction has been evaluated by an analysis of the measured temperature dependence of the absolute bandstrengths.

  19. Discrete time interval measurement system: fundamentals, resolution and errors in the measurement of angular vibrations

    NASA Astrophysics Data System (ADS)

    Gómez de León, F. C.; Meroño Pérez, P. A.

    2010-07-01

    The traditional method for measuring the velocity and the angular vibration in the shaft of rotating machines using incremental encoders is based on counting the pulses at given time intervals. This method is generically called the time interval measurement system (TIMS). A variant of this method that we have developed in this work consists of measuring the corresponding time of each pulse from the encoder and sampling the signal by means of an A/D converter as if it were an analog signal, that is to say, in discrete time. For this reason, we have denominated this method as the discrete time interval measurement system (DTIMS). This measurement system provides a substantial improvement in the precision and frequency resolution compared with the traditional method of counting pulses. In addition, this method permits modification of the width of some pulses in order to obtain a mark-phase on every lap. This paper explains the theoretical fundamentals of the DTIMS and its application for measuring the angular vibrations of rotating machines. It also displays the required relationship between the sampling rate of the signal, the number of pulses of the encoder and the rotating velocity in order to obtain the required resolution and to delimit the methodological errors in the measurement.

  20. Accurate Lineshapes from Sub-1 cm-1 Resolution Sum Frequency Generation Vibrational Spectroscopy of α-Pinene at Room Temperature

    SciTech Connect

    Mifflin, Amanda L.; Velarde Ruiz Esparza, Luis A.; Ho, Junming; Psciuk, Brian; Negre, Christian; Ebben, Carlena J.; Upshur, Mary Alice; Lu, Zhou; Strick, Benjamin; Thomson, Regan; Batista, Victor; Wang, Hongfei; Geiger, Franz M.

    2015-02-26

    Room temperature sub-wavenumber high-resolution broadband sum frequency generation (HR-BB-SFG) spectra of the common terpene (+)-α-pinene reveal ten peaks in the C–H stretching region. The spectral resolution exceeds that of Fourier transform infrared, femtosecond stimulated Raman, and traditional BB-SFG and scanning SFG spectroscopy of the same molecule. Experiment and simulation show the spectral lineshapes to be accurate. Homogeneous vibrational decoherence lifetimes of up to 1.7 psec are assigned to specific oscillators and compare favorably to lifetimes computed from density functional tight binding molecular dynamics calculations, while phase-resolved spectra yield orientation information for them. We propose the new spectroscopy as an attractive alternative to time-resolved vibrational spectroscopy or heterodyne-detection schemes for studying vibrational energy relaxation and vibrational coherences in molecules.

  1. Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level

    NASA Astrophysics Data System (ADS)

    Sahu, Nityananda; Gadre, Shridhar R.

    2015-01-01

    In spite of the recent advents in parallel algorithms and computer hardware, high-level calculation of vibrational spectra of large molecules is still an uphill task. To overcome this, significant effort has been devoted to the development of new algorithms based on fragmentation methods. The present work provides the details of an efficient and accurate procedure for computing the vibrational spectra of large clusters employing molecular tailoring approach (MTA). The errors in the Hessian matrix elements and dipole derivatives arising due to the approximation nature of MTA are reduced by grafting the corrections from a smaller basis set. The algorithm has been tested out for obtaining vibrational spectra of neutral and charged water clusters at Møller-Plesset second order level of theory, and benchmarking them against the respective full calculation (FC) and/or experimental results. For (H2O)16 clusters, the estimated vibrational frequencies are found to differ by a maximum of 2 cm-1 with reference to the corresponding FC values. Unlike the FC, the MTA-based calculations including grafting procedure can be performed on a limited hardware, yet take a fraction of the FC time. The present methodology, thus, opens a possibility of the accurate estimation of the vibrational spectra of large molecular systems, which is otherwise impossible or formidable.

  2. Accurate vibrational spectra via molecular tailoring approach: a case study of water clusters at MP2 level.

    PubMed

    Sahu, Nityananda; Gadre, Shridhar R

    2015-01-01

    In spite of the recent advents in parallel algorithms and computer hardware, high-level calculation of vibrational spectra of large molecules is still an uphill task. To overcome this, significant effort has been devoted to the development of new algorithms based on fragmentation methods. The present work provides the details of an efficient and accurate procedure for computing the vibrational spectra of large clusters employing molecular tailoring approach (MTA). The errors in the Hessian matrix elements and dipole derivatives arising due to the approximation nature of MTA are reduced by grafting the corrections from a smaller basis set. The algorithm has been tested out for obtaining vibrational spectra of neutral and charged water clusters at Møller-Plesset second order level of theory, and benchmarking them against the respective full calculation (FC) and/or experimental results. For (H2O)16 clusters, the estimated vibrational frequencies are found to differ by a maximum of 2 cm(-1) with reference to the corresponding FC values. Unlike the FC, the MTA-based calculations including grafting procedure can be performed on a limited hardware, yet take a fraction of the FC time. The present methodology, thus, opens a possibility of the accurate estimation of the vibrational spectra of large molecular systems, which is otherwise impossible or formidable. PMID:25573553

  3. A theoretical study of the vibrational energy spectrum of the HOCl/HClO system on an accurate {ital ab initio} potential energy surface

    SciTech Connect

    Peterson, K.A.; Skokov, S.; Bowman, J.M.

    1999-10-01

    A new, global analytical potential energy surface is constructed for the X&hthinsp;{sup 1}A{sup {prime}} electronic ground state of HOCl that accurately includes the HClO isomer. The potential is obtained by using accurate {ital ab initio} data from a previously published surface [Skokov {ital et al.}, J. Chem. Phys. {bold 109}, 2662 (1998)], as well as a significant number of new data for the HClO region of the surface at the same multireference configuration interaction, complete basis set limit level of theory. Vibrational energy levels and intensities are computed for both HOCl and HClO up to the OH+Cl dissociation limit and above the isomerization barrier. After making only minor adjustments to the {ital ab initio} surface, the errors with respect to experiment for HOCl are generally within a few cm{sup {minus}1} for 22 vibrational levels with the largest error being 26 cm{sup {minus}1}. A total of 813 bound vibrational states are calculated for HOCl. The HClO potential well supports 57 localized states, of which only the first 3 are bound. The strongest dipole transitions for HClO were computed for the fundamentals{emdash}33, 2.9, and 25 km/mol for {nu}{sub 1}, {nu}{sub 2}, and {nu}{sub 3}, respectively. From exact J=1 ro-vibrational calculations, state dependent rotational constants have been calculated for HClO. Lastly, resonance calculations with the new potential demonstrate that the presence of the HClO minimum has a negligible effect on the resonance states of HOCl near the dissociation threshold due to the relatively high and wide isomerization barrier. {copyright} {ital 1999 American Institute of Physics.}

  4. Probing QED and fundamental constants through laser spectroscopy of vibrational transitions in HD(.).

    PubMed

    Biesheuvel, J; Karr, J-Ph; Hilico, L; Eikema, K S E; Ubachs, W; Koelemeij, J C J

    2016-01-01

    The simplest molecules in nature, molecular hydrogen ions in the form of H2(+) and HD(+), provide an important benchmark system for tests of quantum electrodynamics in complex forms of matter. Here, we report on such a test based on a frequency measurement of a vibrational overtone transition in HD(+) by laser spectroscopy. We find that the theoretical and experimental frequencies are equal to within 0.6(1.1) parts per billion, which represents the most stringent test of molecular theory so far. Our measurement not only confirms the validity of high-order quantum electrodynamics in molecules, but also enables the long predicted determination of the proton-to-electron mass ratio from a molecular system, as well as improved constraints on hypothetical fifth forces and compactified higher dimensions at the molecular scale. With the perspective of comparisons between theory and experiment at the 0.01 part-per-billion level, our work demonstrates the potential of molecular hydrogen ions as a probe of fundamental physical constants and laws. PMID:26815886

  5. Probing QED and fundamental constants through laser spectroscopy of vibrational transitions in HD+

    PubMed Central

    Biesheuvel, J.; Karr, J.-Ph.; Hilico, L.; Eikema, K. S. E.; Ubachs, W.; Koelemeij, J. C. J.

    2016-01-01

    The simplest molecules in nature, molecular hydrogen ions in the form of H2+ and HD+, provide an important benchmark system for tests of quantum electrodynamics in complex forms of matter. Here, we report on such a test based on a frequency measurement of a vibrational overtone transition in HD+ by laser spectroscopy. We find that the theoretical and experimental frequencies are equal to within 0.6(1.1) parts per billion, which represents the most stringent test of molecular theory so far. Our measurement not only confirms the validity of high-order quantum electrodynamics in molecules, but also enables the long predicted determination of the proton-to-electron mass ratio from a molecular system, as well as improved constraints on hypothetical fifth forces and compactified higher dimensions at the molecular scale. With the perspective of comparisons between theory and experiment at the 0.01 part-per-billion level, our work demonstrates the potential of molecular hydrogen ions as a probe of fundamental physical constants and laws. PMID:26815886

  6. Femtosecond Dynamics of Fundamental Reaction Processes in Liquids: Proton Transfer, Geminate Recombination, Isomerization and Vibrational Relaxation.

    NASA Astrophysics Data System (ADS)

    Schwartz, Benjamin Joel

    Femtosecond and picosecond transient absorption spectroscopy are used to probe several fundamental aspects of chemical reactivity in the condensed phase including proton transfer, germinate recombination, isomerization and vibrational relaxation. The fast excited state intramolecular proton transfer of 3-hydroxyflavone is measured for the first time, and the effects of external hydrogen-bonding interactions on the proton transfer are studied in detail. The proton transfer takes place in ~240 fsec in non-polar environments, but becomes faster than the instrumental resolution of 110 fsec in methanol solutions. A simple model is proposed to explain these results. The dynamics following photodissociation of CH _2I_2 and other small molecules provide the first direct observations of germinate recombination. The recombination of many different photodissociating species occurs on a ~350 fsec time scale. Results also show that recombination yields but not rates depend on the molecular details of the solvent environment and suggest that recombination kinetics are dominated by a single collision with the surrounding solvent cage. Studies of sterically locked phenyl-substituted butadienes offer new insights into the electronic structure and isomerization behavior of conjugated polyenes. The data show no simple correlation between the hinderance of specific large amplitude motions and signatures of isomerizative behavior such as viscosity dependent excited state lifetimes. This strongly implies that the isomerization of these systems does not provide a suitable testing ground for simple condensed phase reaction rate theories. The spectral dynamics of a photochromic spiropyran indicate that recombination, isomerization and vibrational relaxation all play important roles in the photoreactivity of complex molecules. The interplay of these microscopic phenomena and their effect on macroscopic properties such as photochromism are discussed. All the results indicate that the initial

  7. Communication: Vibrationally resolved photoelectron spectroscopy of the tetracyanoquinodimethane (TCNQ) anion and accurate determination of the electron affinity of TCNQ

    NASA Astrophysics Data System (ADS)

    Zhu, Guo-Zhu; Wang, Lai-Sheng

    2015-12-01

    Tetracyanoquinodimethane (TCNQ) is widely used as an electron acceptor to form highly conducting organic charge-transfer solids. Surprisingly, the electron affinity (EA) of TCNQ is not well known and has never been directly measured. Here, we report vibrationally resolved photoelectron spectroscopy (PES) of the TCNQ- anion produced using electrospray and cooled in a cryogenic ion trap. Photoelectron spectrum taken at 354.7 nm represents the detachment transition from the ground state of TCNQ- to that of neutral TCNQ with a short vibrational progression. The EA of TCNQ is measured accurately to be 3.383 ± 0.001 eV (27 289 ± 8 cm-1), compared to the 2.8 ± 0.1 eV value known in the literature and measured previously using collisional ionization technique. In addition, six vibrational peaks are observed in the photoelectron spectrum, yielding vibrational frequencies for three totally symmetric modes of TCNQ. Two-photon PES via a bound electronic excited state of TCNQ- at 3.100 eV yields a broad low kinetic energy peak due to fast internal conversion to vibrationally excited levels of the anion ground electronic state. The high EA measured for TCNQ underlies its ability as a good electron acceptor.

  8. Communication: Vibrationally resolved photoelectron spectroscopy of the tetracyanoquinodimethane (TCNQ) anion and accurate determination of the electron affinity of TCNQ

    SciTech Connect

    Zhu, Guo-Zhu; Wang, Lai-Sheng

    2015-12-14

    Tetracyanoquinodimethane (TCNQ) is widely used as an electron acceptor to form highly conducting organic charge-transfer solids. Surprisingly, the electron affinity (EA) of TCNQ is not well known and has never been directly measured. Here, we report vibrationally resolved photoelectron spectroscopy (PES) of the TCNQ{sup −} anion produced using electrospray and cooled in a cryogenic ion trap. Photoelectron spectrum taken at 354.7 nm represents the detachment transition from the ground state of TCNQ{sup −} to that of neutral TCNQ with a short vibrational progression. The EA of TCNQ is measured accurately to be 3.383 ± 0.001 eV (27 289 ± 8 cm{sup −1}), compared to the 2.8 ± 0.1 eV value known in the literature and measured previously using collisional ionization technique. In addition, six vibrational peaks are observed in the photoelectron spectrum, yielding vibrational frequencies for three totally symmetric modes of TCNQ. Two-photon PES via a bound electronic excited state of TCNQ{sup −} at 3.100 eV yields a broad low kinetic energy peak due to fast internal conversion to vibrationally excited levels of the anion ground electronic state. The high EA measured for TCNQ underlies its ability as a good electron acceptor.

  9. Developing a Dynamics and Vibrations Course for Civil Engineering Students Based on Fundamental-Principles

    ERIC Educational Resources Information Center

    Barroso, Luciana R.; Morgan, James R.

    2012-01-01

    This paper describes the creation and evolution of an undergraduate dynamics and vibrations course for civil engineering students. Incorporating vibrations into the course allows students to see and study "real" civil engineering applications of the course content. This connection of academic principles to real life situations is in…

  10. A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

    NASA Astrophysics Data System (ADS)

    Delahaye, Thibault; Nikitin, Andrei; Rey, Michaël; Szalay, Péter G.; Tyuterev, Vladimir G.

    2014-09-01

    In this paper we report a new ground state potential energy surface for ethylene (ethene) C2H4 obtained from extended ab initio calculations. The coupled-cluster approach with the perturbative inclusion of the connected triple excitations CCSD(T) and correlation consistent polarized valence basis set cc-pVQZ was employed for computations of electronic ground state energies. The fit of the surface included 82 542 nuclear configurations using sixth order expansion in curvilinear symmetry-adapted coordinates involving 2236 parameters. A good convergence for variationally computed vibrational levels of the C2H4 molecule was obtained with a RMS(Obs.-Calc.) deviation of 2.7 cm-1 for fundamental bands centers and 5.9 cm-1 for vibrational bands up to 7800 cm-1. Large scale vibrational and rotational calculations for 12C2H4, 13C2H4, and 12C2D4 isotopologues were performed using this new surface. Energy levels for J = 20 up to 6000 cm-1 are in a good agreement with observations. This represents a considerable improvement with respect to available global predictions of vibrational levels of 13C2H4 and 12C2D4 and rovibrational levels of 12C2H4.

  11. Vibrational Band Origins of the Fundamentals v12 and v5 of Furazan from Laser/Microwave Double Resonance

    NASA Astrophysics Data System (ADS)

    Stiefvater, Otto L.

    1991-07-01

    Information from rotational spectroscopy has been utilised for the interpretation of experimental results from laser/microwave double resonance (LMDR) experiments on furazan. The band origins v0 for the fundamental vibrations v12 and v5 have been deduced from these experiments as v012 = 952.611 (2) cm -1 and = 1005.353(2] cm-1 General implications of the approach and of the LMDR technique are considered.

  12. Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory.

    PubMed

    Rauhut, Guntram; Knizia, Gerald; Werner, Hans-Joachim

    2009-02-01

    The recently proposed explicitly correlated CCSD(T)-F12x (x = a,b) approximations [T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] are applied to compute equilibrium structures and harmonic as well as anharmonic vibrational frequencies for H(2)O, HCN, CO(2), CH(2)O, H(2)O(2), C(2)H(2), CH(2)NH, C(2)H(2)O, and the trans-isomer of 1,2-C(2)H(2)F(2). Using aug-cc-pVTZ basis sets, the CCSD(T)-F12a equilibrium geometries and harmonic vibrational frequencies are in very close agreement with CCSD(T)/aug-cc-pV5Z values. The anharmonic frequencies are evaluated using vibrational self-consistent field and vibrational configuration interaction methods based on automatically generated potential energy surfaces. The mean absolute deviation of the CCSD(T)-F12a/aug-cc-pVTZ anharmonic frequencies from experimental values amounts to only 4.0 cm(-1). PMID:19206956

  13. Spectrally-accurate algorithm for the analysis of flows in two-dimensional vibrating channels

    NASA Astrophysics Data System (ADS)

    Zandi, S.; Mohammadi, A.; Floryan, J. M.

    2015-11-01

    A spectral algorithm based on the immersed boundary conditions (IBC) concept has been developed for the analysis of flows in channels bounded by vibrating walls. The vibrations take the form of travelling waves of arbitrary profile. The algorithm uses a fixed computational domain with the flow domain immersed in its interior. Boundary conditions enter the algorithm in the form of constraints. The spatial discretization uses a Fourier expansion in the stream-wise direction and a Chebyshev expansion in the wall-normal direction. Use of the Galileo transformation converts the unsteady problem into a steady one. An efficient solver which takes advantage of the structure of the coefficient matrix has been used. It is demonstrated that the method can be extended to more extreme geometries using the overdetermined formulation. Various tests confirm the spectral accuracy of the algorithm.

  14. A Procedure for Accurately Measuring the Shaker Overturning Moment During Random Vibration Tests

    NASA Technical Reports Server (NTRS)

    Nayeri, Reza D.

    2011-01-01

    Motivation: For large system level random vibration tests, there may be some concerns about the shaker's capability for the overturning moment. It is the test conductor's responsibility to predict and monitor the overturning moment during random vibration tests. If the predicted moment is close to the shaker's capability, test conductor must measure the instantaneous moment at low levels and extrapolate to higher levels. That data will be used to decide whether it is safe to proceed to the next test level. Challenge: Kistler analog formulation for computing the real-time moment is only applicable to very limited cases in which we have 3 or 4 load cells installed at shaker interface with hardware. Approach: To overcome that limitation, a simple procedure was developed for computing the overturning moment time histories using the measured time histories of the individual load cells.

  15. Applicability of Density Functional Theory in Reproducing Accurate Vibrational Spectra of Surface Bound Species

    SciTech Connect

    Matanovic, Ivana; Atanassov, Plamen; Kiefer, Boris; Garzon, Fernando; Henson, Neil J.

    2014-10-05

    The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom adsorbed on the (111) surface of rhodium have been investigated using different generalized-gradient approximation (GGA), nonlocal correlation, meta-GGA, and hybrid functionals, namely, Perdew, Burke, and Ernzerhof (PBE), Revised-RPBE, vdW-DF, Tao, Perdew, Staroverov, and Scuseria functional (TPSS), and Heyd, Scuseria, and Ernzerhof (HSE06) functional in the plane wave formalism. Among the five tested functionals, nonlocal vdW-DF and meta-GGA TPSS functionals are most successful in describing energetics of dinitrogen physisorption to the Rh(111) surface, while the PBE functional provides the correct chemisorption energy for the hydrogen atom. It was also found that TPSS functional produces the best vibrational spectra of the nitrogen molecule and the hydrogen atom on rhodium within the harmonic formalism with the error of 22.62 and 21.1% for the NAN stretching and RhAH stretching frequency. Thus, TPSS functional was proposed as a method of choice for obtaining vibrational spectra of low weight adsorbates on metallic surfaces within the harmonic approximation. At the anharmonic level, by decoupling the RhAH and NAN stretching modes from the bulk phonons and by solving one- and two-dimensional Schr€odinger equation associated with the RhAH, RhAN, and NAN potential energy we calculated the anharmonic correction for NAN and RhAH stretching modes as 231 cm21 and 277 cm21 at PBE level. Anharmonic vibrational frequencies calculated with the use of the hybrid HSE06 function are in best agreement with available experiments.

  16. Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound species.

    PubMed

    Matanović, Ivana; Atanassov, Plamen; Kiefer, Boris; Garzon, Fernando H; Henson, Neil J

    2014-10-01

    The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom adsorbed on the (111) surface of rhodium have been investigated using different generalized-gradient approximation (GGA), nonlocal correlation, meta-GGA, and hybrid functionals, namely, Perdew, Burke, and Ernzerhof (PBE), Revised-RPBE, vdW-DF, Tao, Perdew, Staroverov, and Scuseria functional (TPSS), and Heyd, Scuseria, and Ernzerhof (HSE06) functional in the plane wave formalism. Among the five tested functionals, nonlocal vdW-DF and meta-GGA TPSS functionals are most successful in describing energetics of dinitrogen physisorption to the Rh(111) surface, while the PBE functional provides the correct chemisorption energy for the hydrogen atom. It was also found that TPSS functional produces the best vibrational spectra of the nitrogen molecule and the hydrogen atom on rhodium within the harmonic formalism with the error of -2.62 and -1.1% for the N-N stretching and Rh-H stretching frequency. Thus, TPSS functional was proposed as a method of choice for obtaining vibrational spectra of low weight adsorbates on metallic surfaces within the harmonic approximation. At the anharmonic level, by decoupling the Rh-H and N-N stretching modes from the bulk phonons and by solving one- and two-dimensional Schrödinger equation associated with the Rh-H, Rh-N, and N-N potential energy we calculated the anharmonic correction for N-N and Rh-H stretching modes as -31 cm(-1) and -77 cm(-1) at PBE level. Anharmonic vibrational frequencies calculated with the use of the hybrid HSE06 function are in best agreement with available experiments. PMID:25164265

  17. Ab initio molecular dynamics with noisy and cheap quantum Monte Carlo forces: accurate calculation of vibrational frequencies

    NASA Astrophysics Data System (ADS)

    Luo, Ye; Sorella, Sandro

    2014-03-01

    We introduce a general and efficient method for the calculation of vibrational frequencies of electronic systems, ranging from molecules to solids. By performing damped molecular dynamics with ab initio forces, we show that quantum vibrational frequencies can be evaluated by diagonalizing the time averaged position-position or force-force correlation matrices, although the ionic motion is treated on the classical level within the Born-Oppenheimer approximation. The novelty of our approach is to evaluate atomic forces with QMC by means of a highly accurate and correlated variational wave function which is optimized simultaneously during the dynamics. QMC is an accurate and promising many-body technique for electronic structure calculation thanks to massively parallel computers. However, since infinite statistics is not feasible, property evaluation may be affected by large noise that is difficult to harness. Our approach controls the QMC stochastic bias systematically and gives very accurate results with moderate computational effort, namely even with noisy forces. We prove the accuracy and efficiency of our method on the water monomer[A. Zen et al., JCTC 9 (2013) 4332] and dimer. We are currently working on the challenging problem of simulating liquid water at ambient conditions.

  18. Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method

    NASA Astrophysics Data System (ADS)

    Małolepsza, Edyta; Witek, Henryk A.; Morokuma, Keiji

    2005-09-01

    An optimization technique for enhancing the quality of repulsive two-body potentials of the self-consistent-charge density-functional tight-binding (SCC-DFTB) method is presented and tested. The new, optimized potentials allow for significant improvement of calculated harmonic vibrational frequencies. Mean absolute deviation from experiment computed for a group of 14 hydrocarbons is reduced from 59.0 to 33.2 cm -1 and maximal absolute deviation, from 436.2 to 140.4 cm -1. A drawback of the new family of potentials is a lower quality of reproduced geometrical and energetic parameters.

  19. Fundamental Study on Vibration in Edge Face of Piezoelectric Chiral Polymer Film

    NASA Astrophysics Data System (ADS)

    Takarada, Jun; Kataoka, Takuya; Yamamoto, Ken; Nakiri, Takuo; Kato, Atsuko; Yoshida, Tetsuo; Tajitsu, Yoshiro

    2013-09-01

    We evaluate the vibration in the edge face of a poly(L-lactic acid) (PLLA) film from the propagated signal of an ultrasonic wave generated by the excitation force of the edge. Although the excitation area is too small to drive the edge face, the vibration can be measured only using the fixing method that does not suppress the resonance and the equipment with a high signal-to-noise ratio. This is considered to be due to the fact that the theoretically calculated force of the PLLA film is more than 10 times larger than that of a well-known ferroelectric polymer film, poly(vinylidene fluoride). We confirm that the film functions as a resonator and can be applied to a resonated transducer. In spite of the vibration in the edge face of the polymer film, we observe compliant responses to excitations by burst or rectangular waves. The practicality of a resonator can be suggested.

  20. The effects of large vibration amplitudes on the fundamental mode shape of a fully clamped, symmetrically laminated, rectangular plate

    NASA Astrophysics Data System (ADS)

    Benamar, R.; White, R. G.; Bennouna, M. M. K.

    It is shown that the theoretical model presented by Benamar et al. for nonlinear vibration of thin flat structures can be extended to laminated plates, allowing the calculation of the amplitude-dependent fundamental mode shape and the corresponding natural frequencies. The high dependence of the contribution coefficients and the natural frequency of displacement amplitude, demonstrated here for a CFRP plate, shows how the assumption of linearity can be inaccurate for laminated plates. The higher nonlinearity obtained for composite plates both theoretically and experimentally appears to be a consequence of higher in-plane stiffnesses, inducing a higher contribution of the axial strain energy to the total strain energy at large displacement amplitudes.

  1. Fundamental study of lower limb muscle activity using an angled whole body vibration exercise instrument.

    PubMed

    Yu, Chang Ho; Kang, Seung Rok; Kwon, Tae Kyu

    2014-01-01

    This research was performed to assess the effects of angled whole body vibration on muscle activity of the lower limbs, by examining adults in their twenties during squat exercises, taking into account two variables of exercise intensity (vibration frequency and gradient). Twenty healthy males in their twenties with previous experience of more than 6 month's weight training and no past medical history were included in this study. The experiment was performed by participating in squat exercises which consisted of 3 sets (1 set = 5 seconds x 3 repetitions of exercise), and the muscle activities of the Rectus Femoris, Vastus Lateralis, Vastus Medialis were measured with variation in the gradients of 0°, 10°, and 20°, and vibration frequencies of 20, 30, and 40 Hz. At 30 and 40 Hz, the vastus lateralis showed the highest change in muscle activity, while activity of the vastus medialis also increased significantly. Analysis of muscle activity according to the gradient showed a significant increase of the vastus lateralis at 20°, while the highest muscle activity at 20° was observed for the vastus medialis. In comparison of the change in lower limb muscle activity according to simultaneous stimulation, at a gradient of 10°, high activity was shown in muscle, while at 20°, high muscle activities were produced at 40 Hz in the vastus lateralis, 40 Hz in the rectus femoris, and both 30 and 40 Hz in the vastus medialis. PMID:25226944

  2. Full Dimensional Vibrational Calculations for Methane Using AN Accurate New AB Initio Based Potential Energy Surface

    NASA Astrophysics Data System (ADS)

    Majumder, Moumita; Dawes, Richard; Wang, Xiao-Gang; Carrington, Tucker; Li, Jun; Guo, Hua; Manzhos, Sergei

    2014-06-01

    New potential energy surfaces for methane were constructed, represented as analytic fits to about 100,000 individual high-level ab initio data. Explicitly-correlated multireference data (MRCI-F12(AE)/CVQZ-F12) were computed using Molpro [1] and fit using multiple strategies. Fits with small to negligible errors were obtained using adaptations of the permutation-invariant-polynomials (PIP) approach [2,3] based on neural-networks (PIP-NN) [4,5] and the interpolative moving least squares (IMLS) fitting method [6] (PIP-IMLS). The PESs were used in full-dimensional vibrational calculations with an exact kinetic energy operator by representing the Hamiltonian in a basis of products of contracted bend and stretch functions and using a symmetry adapted Lanczos method to obtain eigenvalues and eigenvectors. Very close agreement with experiment was produced from the purely ab initio PESs. References 1- H.-J. Werner, P. J. Knowles, G. Knizia, 2012.1 ed. 2012, MOLPRO, a package of ab initio programs. see http://www.molpro.net. 2- Z. Xie and J. M. Bowman, J. Chem. Theory Comput 6, 26, 2010. 3- B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577, 2009. 4- J. Li, B. Jiang and Hua Guo, J. Chem. Phys. 139, 204103 (2013). 5- S Manzhos, X Wang, R Dawes and T Carrington, JPC A 110, 5295 (2006). 6- R. Dawes, X-G Wang, A.W. Jasper and T. Carrington Jr., J. Chem. Phys. 133, 134304 (2010).

  3. Towards more accurate numerical modeling of impedance based high frequency harmonic vibration

    NASA Astrophysics Data System (ADS)

    Lim, Yee Yan; Kiong Soh, Chee

    2014-03-01

    The application of smart materials in various fields of engineering has recently become increasingly popular. For instance, the high frequency based electromechanical impedance (EMI) technique employing smart piezoelectric materials is found to be versatile in structural health monitoring (SHM). Thus far, considerable efforts have been made to study and improve the technique. Various theoretical models of the EMI technique have been proposed in an attempt to better understand its behavior. So far, the three-dimensional (3D) coupled field finite element (FE) model has proved to be the most accurate. However, large discrepancies between the results of the FE model and experimental tests, especially in terms of the slope and magnitude of the admittance signatures, continue to exist and are yet to be resolved. This paper presents a series of parametric studies using the 3D coupled field finite element method (FEM) on all properties of materials involved in the lead zirconate titanate (PZT) structure interaction of the EMI technique, to investigate their effect on the admittance signatures acquired. FE model updating is then performed by adjusting the parameters to match the experimental results. One of the main reasons for the lower accuracy, especially in terms of magnitude and slope, of previous FE models is the difficulty in determining the damping related coefficients and the stiffness of the bonding layer. In this study, using the hysteretic damping model in place of Rayleigh damping, which is used by most researchers in this field, and updated bonding stiffness, an improved and more accurate FE model is achieved. The results of this paper are expected to be useful for future study of the subject area in terms of research and application, such as modeling, design and optimization.

  4. Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D2 with including relativistic corrections.

    PubMed

    Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik

    2011-08-21

    In this work we report very accurate variational calculations of the complete pure vibrational spectrum of the D(2) molecule performed within the framework where the Born-Oppenheimer (BO) approximation is not assumed. After the elimination of the center-of-mass motion, D(2) becomes a three-particle problem in this framework. As the considered states correspond to the zero total angular momentum, their wave functions are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even non-negative powers of the internuclear distance. The nonrelativistic energies of the states obtained in the non-BO calculations are corrected for the relativistic effects of the order of α(2) (where α = 1/c is the fine structure constant) calculated as expectation values of the operators representing these effects. PMID:21861559

  5. Fundamental Vibration Frequency and Damping Estimation: A Comparison Using the Random Decrement Method, the Empirical Mode Decomposition, and the HV Spectral Ratio Method for Local Site Characterization

    NASA Astrophysics Data System (ADS)

    Huerta-Lopez, C. I.; Upegui Botero, F. M.; Pulliam, J.; Willemann, R. J.; Pasyanos, M.; Schmitz, M.; Rojas Mercedes, N.; Louie, J. N.; Moschetti, M. P.; Martinez-Cruzado, J. A.; Suárez, L.; Huerfano Moreno, V.; Polanco, E.

    2013-12-01

    Site characterization in civil engineering demands to know at least two of the dynamic properties of soil systems, which are: (i) dominant vibration frequency, and (ii) damping. As part of an effort to develop understanding of the principles of earthquake hazard analysis, particularly site characterization techniques using non invasive/non destructive seismic methods, a workshop (Pan-American Advanced Studies Institute: New Frontiers in Geophysical Research: Bringing New Tools and Techniques to Bear on Earthquake Hazard Analysis and Mitigation) was conducted during july 15-25, 2013 in Santo Domingo, Dominican Republic by the alliance of Pan-American Advanced Studies Institute (PASI) and Incorporated Research Institutions for Seismology (IRIS), jointly supported by Department of Energy (DOE) and National Science Foundation (NSF). Preliminary results of the site characterization in terms of fundamental vibration frequency and damping are here presented from data collected during the workshop. Three different methods were used in such estimations and later compared in order to identify the stability of estimations as well as the advantage or disadvantage among these methodologies. The used methods were the: (i) Random Decrement Method (RDM), to estimate fundamental vibration frequency and damping simultaneously; (ii) Empirical Mode Decomposition (EMD), to estimate the vibration modes, and (iii) Horizontal to Vertical Spectra ratio (HVSR), to estimate the fundamental vibration frequency. In all cases ambient vibration and induced vibration were used.

  6. Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state

    SciTech Connect

    Copan, Andreas V.; Wiens, Avery E.; Nowara, Ewa M.; Schaefer, Henry F.; Agarwal, Jay

    2015-02-07

    Peroxyacetyl radical [CH{sub 3}C(O)O{sub 2}] is among the most abundant peroxy radicals in the atmosphere and is involved in OH-radical recycling along with peroxyacetyl nitrate formation. Herein, the ground (X{sup ~}) and first (A{sup ~}) excited state surfaces of cis and trans peroxyacetyl radical are characterized using high-level ab initio methods. Geometries, anharmonic vibrational frequencies, and adiabatic excitation energies extrapolated to the complete basis-set limit are reported from computations with coupled-cluster theory. Excitation of the trans conformer is found to induce a symmetry-breaking conformational change due to second-order Jahn-Teller interactions with higher-lying excited states. Additional benchmark computations are provided to aid future theoretical work on peroxy radicals.

  7. Rapid, accurate, and comparative differentiation of clinically and industrially relevant microorganisms via multiple vibrational spectroscopic fingerprinting.

    PubMed

    Muhamadali, Howbeer; Subaihi, Abdu; Mohammadtaheri, Mahsa; Xu, Yun; Ellis, David I; Ramanathan, Rajesh; Bansal, Vipul; Goodacre, Royston

    2016-08-15

    Despite the fact that various microorganisms (e.g., bacteria, fungi, viruses, etc.) have been linked with infectious diseases, their crucial role towards sustaining life on Earth is undeniable. The huge biodiversity, combined with the wide range of biochemical capabilities of these organisms, have always been the driving force behind their large number of current, and, as of yet, undiscovered future applications. The presence of such diversity could be said to expedite the need for the development of rapid, accurate and sensitive techniques which allow for the detection, differentiation, identification and classification of such organisms. In this study, we employed Fourier transform infrared (FT-IR), Raman, and surface enhanced Raman scattering (SERS) spectroscopies, as molecular whole-organism fingerprinting techniques, combined with multivariate statistical analysis approaches for the classification of a range of industrial, environmental or clinically relevant bacteria (P. aeruginosa, P. putida, E. coli, E. faecium, S. lividans, B. subtilis, B. cereus) and yeast (S. cerevisiae). Principal components-discriminant function analysis (PC-DFA) scores plots of the spectral data collected from all three techniques allowed for the clear differentiation of all the samples down to sub-species level. The partial least squares-discriminant analysis (PLS-DA) models generated using the SERS spectral data displayed lower accuracy (74.9%) when compared to those obtained from conventional Raman (97.8%) and FT-IR (96.2%) analyses. In addition, whilst background fluorescence was detected in Raman spectra for S. cerevisiae, this fluorescence was quenched when applying SERS to the same species, and conversely SERS appeared to introduce strong fluorescence when analysing P. putida. It is also worth noting that FT-IR analysis provided spectral data of high quality and reproducibility for the whole sample set, suggesting its applicability to a wider range of samples, and perhaps the

  8. An ab initio study of the harmonic and anharmonic force field and fundamental vibrational frequencies of performic acid

    NASA Astrophysics Data System (ADS)

    Bock, Charles W.; Trachtman, Mendel; George, Philip

    1980-11-01

    The harmonic and anharmonic force fields and fundamental vibrational frequencies of cis-cis and cis-trans performic acid are studied ab initio in the 4-31G basis set using geometries fully optimized at this level. The frequencies predicted for the cis-cis conformer are compared with those derived from spectroscopic observations on the most stable form. An extensive comparison is made between the changes in diagonal and off-diagonal quadratic and cubic force constants, and diagonal stretching quartic constants, in going from the chain to the ring structure in performic and formic acid, and features which these changes have in common are seen to support the view that there is a hydrogen bonding type of interaction in trans-formic acid despite its unfavorable geometry.

  9. Femtosecond dynamics of fundamental reaction processes in liquids: Proton transfer, geminate recombination, isomerization and vibrational relaxation

    SciTech Connect

    Schwartz, B.J.

    1992-11-01

    The fast excited state intramolecular proton transfer of 3-hydroxyflavone is measured and effects of external hydrogen-bonding interactions on the proton transfer are studied. The proton transfer takes place in {approximately}240 fsec in nonpolar environments, but becomes faster than instrumental resolution of 110 fsec in methanol solution. The dynamics following photodissociation of CH{sub 2}I{sub 2} and other small molecules provide the first direct observations of geminate recombination. The recombination of many different photodissociating species occurs on a {approximately}350 fsec time scale. Results show that recombination yields but not rates depend on the solvent environment and suggest that recombination kinetics are dominated by a single collision with surrounding solvent cage. Studies of sterically locked phenyl-substituted butadienes offer new insights into the electronic structure and isomerization behavior of conjugated polyenes. Data show no simple correlation between hinderance of specific large amplitude motions and signatures of isomerizative behavior such as viscosity dependent excited state lifetimes, implying that the isomerization does not provide a suitable for simple condensed phase reaction rate theories. The spectral dynamics of a photochromic spiropyran indicate that recombination, isomerization and vibrational relaxation all play important roles in photoreactivity of complex molecules. The interplay of these microscopic phenomena and their effect on macroscopic properties such as photochromism are discussed. All the results indicate that the initial steps of the photochromic reaction process occur extremely rapidly. Laser system and computer codes for data analysis are discussed.

  10. An ab initio study of the in-plane harmonic force fields and fundamental vibration frequencies of cis- and trans-1,3-butadiene

    NASA Astrophysics Data System (ADS)

    Bock, Charles W.; Trachtman, Mendel; George, Philip

    1980-11-01

    The structure, in-plane force field, and fundamental vibration frequencies of trans- and cis-1,3-butadiene are calculated ab initio using the 4-31G basis set. Using a scaling procedure based on computational results from smaller molecules, the vibration frequencies for the trans-conformer calculated from the ab initio force constant matrix are found on average to be within 2.2% of the experimental values "harmonized" according to Dennison's rule. The values predicted for the cis-conformer, for which experimental spectroscopic data are only now becoming available, should facilitate the complete in-plane assignment of fundamentals in the near future.

  11. An ab initio study of the geometries, anharmonic force fields and fundamental vibration frequencies of cis- and trans-formic acid

    NASA Astrophysics Data System (ADS)

    Bock, Charles W.; Trachtman, Mendel; George, Philip

    1980-03-01

    The geometry, harmonic and anharmonic force fields, and fundamental vibration frequencies of cis- and trans-formic acid are studied ab initio in the 4-31G and (9,5) basis sets. For the more stable trans-conformer (i.e., trans with respect to CH and OH) comparisons are made between the predicted and observed anharmonic frequencies, and between the calculated harmonic force constants and those Redington derived from an analysis of experimental data. In the case of the less stable cis-conformer, for which there is as yet little experimental data, the calculations serve to predict values for the fundamental vibrational frequencies.

  12. Sub-Doppler Resolution Spectroscopy of the Fundamental Vibration Band of HCl with a Comb-Referenced Spectrometer

    NASA Astrophysics Data System (ADS)

    Iwakuni, Kana; Sera, Hideyuki; Abe, Masashi; Sasada, Hiroyuki

    2015-06-01

    Sub-Doppler resolution spectroscopy of the fundamental bands of H35Cl and H37Cl has been carried out from 87 to 90 THz using a comb-referenced difference-frequency-generation (DFG) spectrometer. While the frequencies of the pump and signal waves are locked to that of the individual nearest comb mode, the repetition rate of the comb is varied for sweeping the idler frequency. Therefore, the relative uncertainty of the frequency scale is 10-11, and the spectral resolution remains about 250 kHz even when the spectrum is accumulated for a long time. The hyperfine structures caused by chlorine nucleus are resolved for the R(0) to R(4) transitions. The figure depicts wavelength-modulation spectrum of the R(0) transition of H35Cl. Three Lamb dips correspond to the F= 0, 1, and -1 components left to right, and the others with arrows are cross-over resonances which are useful for determining the weak F=-1 component frequencies for the R(1) to R(3) transitions. We have determined 49 and 44 transition frequencies of H35Cl and H37Cl with an uncertainty of 10 kHz. Six molecular constants of the vibrational excited state for each isotopomer are determined. They reproduce the determined frequencies with a standard deviation of about 10 kHz.

  13. Petermann I and II spot size: Accurate semi analytical description involving Nelder-Mead method of nonlinear unconstrained optimization and three parameter fundamental modal field

    NASA Astrophysics Data System (ADS)

    Roy Choudhury, Raja; Roy Choudhury, Arundhati; Kanti Ghose, Mrinal

    2013-01-01

    A semi-analytical model with three optimizing parameters and a novel non-Gaussian function as the fundamental modal field solution has been proposed to arrive at an accurate solution to predict various propagation parameters of graded-index fibers with less computational burden than numerical methods. In our semi analytical formulation the optimization of core parameter U which is usually uncertain, noisy or even discontinuous, is being calculated by Nelder-Mead method of nonlinear unconstrained minimizations as it is an efficient and compact direct search method and does not need any derivative information. Three optimizing parameters are included in the formulation of fundamental modal field of an optical fiber to make it more flexible and accurate than other available approximations. Employing variational technique, Petermann I and II spot sizes have been evaluated for triangular and trapezoidal-index fibers with the proposed fundamental modal field. It has been demonstrated that, the results of the proposed solution identically match with the numerical results over a wide range of normalized frequencies. This approximation can also be used in the study of doped and nonlinear fiber amplifier.

  14. An Accurate Quartic Force Field, Fundamental Frequencies, and Binding Energy for the High Energy Density Material T(d)N4

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Martin, Jan M. L.; Kwak, Dochan (Technical Monitor)

    2002-01-01

    The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all N-14 and N-15 isotopomers of the high energy density material T(sub d)N(sub 4). The computed fundamental frequencies show beyond doubt that the bands observed in a matrix isolation experiment by Radziszewski and coworkers are not due to different isotopomers of T(sub d)N(sub 4). The most sophisticated thermochemical calculations to date yield a N(sub 4) -> 2N(sub 2) heat of reaction of 182.22 +/- 0.5 kcal/mol at 0 K (180.64 +/- 0.5 at 298 K). It is hoped that the data reported herein will aid in the ultimate detection of T(sub d)N(sub 4).

  15. Vibrational frequency shifts of fluid nitrogen fundamental and hot band transitions as a function of pressure and temperature

    SciTech Connect

    Schmidt, S.C.; Schiferl, D.; Zinn, A.S.; Ragan, D.D.; Moore, D.S.

    1989-01-01

    Coherent anti-Stokes Raman scattering (CARS) and spontaneous Raman spectroscopy have been used to obtain vibrational spectra of shock-compressed and static high-pressure fluid nitrogen, respectively. Vibrational frequencies were obtained from the CARS data using a semiclassical model for these spectra. Spontaneous Raman vibrational frequencies were determined by fitting data using a Lorentz shape line. A functional form was found for the dependence of the vibrational frequency on pressure and temperature to 40 GPa and 5000 K, respectively. The result is compared to a recent theoretical model. 6 refs., 2 figs., 1 tab.

  16. Rotation-torsion analysis of the Si2H6 infrared fundamental ν, perturbed by excited torsional levels of the vibrational ground state

    NASA Astrophysics Data System (ADS)

    Lattanzi, F.; di Lauro, C.; Horneman, V.-M.

    The lowest infrared active perpendicular fundamental ν9 of disilane has been analysed on a Fourier transform spectrum between 320 and 430 cm-1, at the spectral resolution of 0.0012 cm-1. The rotation-torsion structure of this band is affected by x,y Coriolis interactions with excited torsional levels of the vibrational ground state, correlating with components of 3ν4 and 4ν4 in the high barrier limit. The interaction of ν9 and 4ν4, forbidden in the D3d symmetry limit, is allowed between components of E torsional symmetry under the G36(EM) extended molecular group, because of the large amplitude of the internal rotation motion. We could determine the values of the main vibration-rotation-torsion parameters of ν9, interaction parameters, and the vibrational wavenumbers of the four torsional components of 3ν4 and of the E3d component of 4ν4. The intrinsic torsional splitting of ν9 is found to be smaller than in the ground vibrational state by 0.0066 cm-1, in good agreement with our theoretical predictions. The possibility of observing the effects of D3d-forbidden interactions in the spectra of ethane-like molecules is also discussed.

  17. Transverse free vibrations of right triangular thin plates with combinations of clamped and simply supported boundary conditions: a highly accurate simplified solution

    NASA Astrophysics Data System (ADS)

    Saliba, H. T.

    1995-06-01

    The practical engineering problem of right angled triangular plates with combinations of clamped and simply supported boundary conditions is dealt with in this paper. A highly accurate, economical and practical solution is used for the transverse free vibration analysis of these plates. The solution is based on a modified superposition method. The accuracy of the solution is discussed. Numerical results are compared with previously published reliable data. The advantages of the solution used in the paper over previously published solutions are discussed. Eigenvalues, mode shapes and contour plots are provided for a large number of plates.

  18. Simulation of Accurate Vibrationally Resolved Electronic Spectra: the Integrated Time-Dependent and Time-Independent Framework

    NASA Astrophysics Data System (ADS)

    Baiardi, Alberto; Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien

    2014-06-01

    Two parallel theories including Franck-Condon, Herzberg-Teller and Duschinsky (i.e., mode mixing) effects, allowing different approximations for the description of excited state PES have been developed in order to simulate realistic, asymmetric, electronic spectra line-shapes taking into account the vibrational structure: the so-called sum-over-states or time-independent (TI) method and the alternative time-dependent (TD) approach, which exploits the properties of the Fourier transform. The integrated TI-TD procedure included within a general purpose QM code [1,2], allows to compute one photon absorption, fluorescence, phosphorescence, electronic circular dichroism, circularly polarized luminescence and resonance Raman spectra. Combining both approaches, which use a single set of starting data, permits to profit from their respective advantages and minimize their respective limits: the time-dependent route automatically includes all vibrational states and, possibly, temperature effects, while the time-independent route allows to identify and assign single vibronic transitions. Interpretation, analysis and assignment of experimental spectra based on integrated TI-TD vibronic computations will be illustrated for challenging cases of medium-sized open-shell systems in the gas and condensed phases with inclusion of leading anharmonic effects. 1. V. Barone, A. Baiardi, M. Biczysko, J. Bloino, C. Cappelli, F. Lipparini Phys. Chem. Chem. Phys, 14, 12404, (2012) 2. A. Baiardi, V. Barone, J. Bloino J. Chem. Theory Comput., 9, 4097-4115 (2013)

  19. Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum.

    PubMed

    Bytautas, Laimutis; Matsunaga, Nikita; Ruedenberg, Klaus

    2010-02-21

    In the first paper of this series, a very accurate ab initio potential energy curve of the (3)Sigma(g)(-) ground state of O(2) has been determined in the approximation that all valence shell electron correlations were calculated at the complete basis set limit. In the present study, the corrections arising from core electron correlations and relativity effects, viz., spin-orbit coupling and scalar relativity, are determined and added to the potential energy curve. From the 24 points calculated on this curve, an analytical expression in terms of even-tempered Gaussian functions is determined and, from it, the vibrational and rotational energy levels are calculated by means of the discrete variable representation. We find 42 vibrational levels. Experimental data (from the Schumann-Runge band system) only yield the lowest 36 levels due to significant reduction in the transition intensities of higher levels. For the 35 term values G(v), the mean absolute deviation between theoretical and experimental data is 12.8 cm(-1). The dissociation energy with respect to the lowest vibrational energy is calculated within 25 cm(-1) of the experimental value of 41,268.2+/-3 cm(-1). The theoretical crossing between the (3)Sigma(g)(-) state and the (1)Sigma(g)(+) state is found to occur at 2.22 A and the spin-orbit coupling in this region is analyzed. PMID:20170227

  20. A comparative study of the vibrational spectra of the anticancer drug melphalan and its fundamental molecules 3-phenylpropionic acid and L-phenylalanine

    NASA Astrophysics Data System (ADS)

    Badawi, Hassan M.; Khan, Ibrahim

    2016-04-01

    The structural stability and the vibrational spectra of the anticancer drug melphalan and its parent compounds 3-phenylpropionic acid and L-phenylalanine were investigated by the DFT B3LYP/6-311G** calculations. Melphalan and its fundamental compounds were predicted to exist predominantly in non-planar structures. The vibrational frequencies of the low energy structures of melphalan, 3-phenylpropionic acid, and phenylalanine were computed at the DFT B3LYP level of theory. Complete vibrational assignments of the normal modes of melphalan, 3-phenylpropionic acid, and phenylalanine were provided by combined theoretical and experimental data of the molecules. The experimental infrared spectra of phenylalanine and melphalan show a significantly different pattern of the Cdbnd O stretching mode as compared to those of normal carboxylic acids. A comparison of the 3700-2000 cm-1 infrared spectral region of the three molecules suggests the presence of similar intermolecular H-bonding in their condensed phases. The observed infrared and Raman spectra are consistent with the presence of one predominant melphalan conformation at room temperature.

  1. MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO{sup +}(H{sub 2}O) cluster using accurate potential energy and dipole moment surfaces

    SciTech Connect

    Homayoon, Zahra

    2014-09-28

    A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO{sup +}(H{sub 2}O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO{sup +}(H{sub 2}O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

  2. Accurate rest frequencies for the submillimetre-wave lines of C{3}O in ground and vibrationally excited states below 400 cm-1

    NASA Astrophysics Data System (ADS)

    Bizzocchi, L.; Degli Esposti, C.; Dore, L.

    2008-12-01

    The submillimetre-wave spectrum of C3O (X^1Σ^+) has been investigated in the laboratory using a source-modulation microwave spectrometer equipped with a gas-phase flow pyrolysis system for the production of unstable chemical species. C3O was produced by thermal decomposition of fumaryl chloride at 900 °C. Thirty-seven new rotational transitions were observed in the frequency range 307-740 GHz for the ground vibrational state, reaching a J quantum number as high as 76. Additionally, new millimetre-wave and submillimetre-wave lines were recorded for the bending fundamental v5 = 1, and for its overtones v5 = 2 and v5 = 3 whose rotational spectra have been identified for the first time. The new laboratory measurements provide much improved rest frequencies in the submillimetre spectral region for the ground state spectra of C3O, and for the first levels of its low-energy v5 vibrational ladder, useful for the radioastronomical identification of their rotational lines in the ISM. Tables 5 to 8 are only available in electronic form at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsweb.u-strasbg.fr/cgi-bin/qcat?J/A+A/492/875

  3. Accurate ab Initio Quartic Force Fields, Vibrational Frequencies, and Heats of Formation for FCN, FNC, ClCN, and ClNC

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Martin, Jan M. L.; Dateo, Christopher E.; Taylor, Peter R.

    1995-01-01

    The XCN and XNC (X = F, Cl) isomers have been investigated using the CCSD(T) method in conjunction with correlation consistent basis sets. Equilibrium geometries, harmonic frequencies, anharmonic constants, fundamental frequencies, and heats of formation have been evaluated. Agreement with experiment for the fundamental frequencies is very good, even for nu(sub 2), for CICN, which is subject to a strong Fermi resonance with 2nu(sub 3). It is also shown that a second-order perturbation theory approach to solving the nuclear Schroedinger equation gives results in excellent agreement with essentially exact variational calculations. This is true even for nu(sub 2) of ClCN, provided that near-singular terms are eliminated from the perturbation theory formulas and the appropriate Fermi interaction energy matrix is then diagonalized. A band at 615/cm, tentatively assigned as the Cl-N stretch in ClNC in matrix isolation experiments, is shown not to be due to ClNC. Accurate atomization energies are determined and are used to evaluate accurate heats of formation (3.1 +/- 1.5, 33.2 +/- 1.5, 72.6 +/- 1.5, and 75.9 +/- 1.5 kcal/mol for FCN, ClCN, FNC, and ClNC, respectively). It is expected that the theoretical heats of formation for FCN, FNC, and ClNC are the most accurate available.

  4. Molecular structure, NBO analysis, electronic absorption and vibrational spectral analysis of 2-Hydroxy-4-Methoxybenzophenone: reassignment of fundamental modes.

    PubMed

    Joseph, Lynnette; Sajan, D; Chaitanya, K; Suthan, T; Rajesh, N P; Isac, Jayakumary

    2014-01-01

    Vibrational frequencies of 2-Hydroxy-4-Methoxybenzophenone (HMB) have been reassigned with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The conformational analyses were performed and the energies of the different possible conformers were determined. The geometry of different conformers of the compounds were optimized with B3LYP method using 6-311++G(d,p) basis set to characterize all stationary points as minima. The optimized structural parameters of the most stable conformer were used in the vibrational frequency calculations. The force constants obtained from the B3LYP/6-311++G(d,p) method have been utilized in the normal coordinate analysis. The temperature dependence of the thermodynamic properties, heat capacity at constant pressure (Cp), entropy (S) and enthalpy change (ΔH) for the compound was also determined by B3LYP/6-311++G(d,p) method. The total electron density and Molecular electrostatic potential surfaces of the molecules were constructed by Natural Bond Orbital analysis using B3LYP/6-311++G(d,p) method to display electrostatic potential (electron+nuclei) distribution, molecular shape, size, and dipole moments of the molecule. The electronic properties, HOMO and LUMO energies were measured. PMID:24184624

  5. Benchmark atomization energy of ethane : importance of accurate zero-point vibrational energies and diagonal Born-Oppenheimer corrections for a 'simple' organic molecule.

    SciTech Connect

    Karton, A.; Martin, J. M. L.; Ruscic, B.; Chemistry; Weizmann Institute of Science

    2007-06-01

    A benchmark calculation of the atomization energy of the 'simple' organic molecule C2H6 (ethane) has been carried out by means of W4 theory. While the molecule is straightforward in terms of one-particle and n-particle basis set convergence, its large zero-point vibrational energy (and anharmonic correction thereto) and nontrivial diagonal Born-Oppenheimer correction (DBOC) represent interesting challenges. For the W4 set of molecules and C2H6, we show that DBOCs to the total atomization energy are systematically overestimated at the SCF level, and that the correlation correction converges very rapidly with the basis set. Thus, even at the CISD/cc-pVDZ level, useful correlation corrections to the DBOC are obtained. When applying such a correction, overall agreement with experiment was only marginally improved, but a more significant improvement is seen when hydrogen-containing systems are considered in isolation. We conclude that for closed-shell organic molecules, the greatest obstacles to highly accurate computational thermochemistry may not lie in the solution of the clamped-nuclei Schroedinger equation, but rather in the zero-point vibrational energy and the diagonal Born-Oppenheimer correction.

  6. Vibration-Rotation Analysis of the 13CO_2 Asymmetric Stretch Fundamental Band in Ambient Air for the Physical Chemistry Teaching Laboratory

    NASA Astrophysics Data System (ADS)

    Dolson, David A.; Anders, Catherine B.

    2015-06-01

    The CO_2 asymmetric stretch fundamental band near 4.3 μm is one of the strongest infrared absorption transitions of all small molecules. This band is an undesired interference in most infrared spectra, but it also serves as a potential choice for a vibration-rotation analysis experiment in the physical chemistry teaching laboratory. Due to the strength of this band and the 1.1% natural abundance of carbon-13, the asymmetric stretch fundamental band of 13CO_2 is readily observable in a typical ambient air background spectrum and is shifted sufficiently from the stronger 12CO_2 fundamental such that the 13CO_2 P-branch lines are almost completely free of interferences and are easily assigned. All of the 13CO_2 R-branch lines appear within the 12CO_2 P-branch, which creates assignment challenges. Students in our program have analyzed the 13CO_2 fundamental asymmetric stretch band over a two-year period. Analyses of the P-branch line positions enabled the prediction of additional R-branch line positions, which guided line identification and measurements in the 13CO_2 R-branch. C=O bond lengths determined from analyses of the 13CO_2 spectra improved when R-branch lines were added to the initial P-branch data sets. Spectral appearance, analyses and results will be presented for spectra obtained at 0.5 cm-1 resolution and at 0.125 cm-1 resolution. The challenge of predicting and finding the 13CO_2 R-branch lines among other interfering lines adds an element of realism to this experiment that is not found in many student experiments of this type.

  7. Femtosecond dynamics of fundamental reaction processes in liquids: Proton transfer, geminate recombination, isomerization and vibrational relaxation. [Spiropyrans

    SciTech Connect

    Schwartz, B.J.

    1992-11-01

    The fast excited state intramolecular proton transfer of 3-hydroxyflavone is measured and effects of external hydrogen-bonding interactions on the proton transfer are studied. The proton transfer takes place in [approximately]240 fsec in nonpolar environments, but becomes faster than instrumental resolution of 110 fsec in methanol solution. The dynamics following photodissociation of CH[sub 2]I[sub 2] and other small molecules provide the first direct observations of geminate recombination. The recombination of many different photodissociating species occurs on a [approximately]350 fsec time scale. Results show that recombination yields but not rates depend on the solvent environment and suggest that recombination kinetics are dominated by a single collision with surrounding solvent cage. Studies of sterically locked phenyl-substituted butadienes offer new insights into the electronic structure and isomerization behavior of conjugated polyenes. Data show no simple correlation between hinderance of specific large amplitude motions and signatures of isomerizative behavior such as viscosity dependent excited state lifetimes, implying that the isomerization does not provide a suitable for simple condensed phase reaction rate theories. The spectral dynamics of a photochromic spiropyran indicate that recombination, isomerization and vibrational relaxation all play important roles in photoreactivity of complex molecules. The interplay of these microscopic phenomena and their effect on macroscopic properties such as photochromism are discussed. All the results indicate that the initial steps of the photochromic reaction process occur extremely rapidly. Laser system and computer codes for data analysis are discussed.

  8. Ab initio wavenumber accurate spectroscopy : {sup 1}CH{sub 2} and HCN vibrational levels on automatically generated IMLS potential energy surfaces.

    SciTech Connect

    Dawes, R.; Wagner, A. F.; Thompson, D. L.; Chemical Sciences and Engineering Division; Univ. of Missouri at Columbia

    2009-04-23

    We report here calculated J = 0 vibrational frequencies for {sup 1}CH{sub 2} and HCN with root-mean-square error relative to available measurements of 2.0 cm{sup -1} and 3.2 cm{sup -1}, respectively. These results are obtained with DVR calculations with a dense grid on ab initio potential energy surfaces (PESs). The ab initio electronic structure calculations employed are Davidson-corrected MRCI calculations with double-, triple-, and quadruple-{zeta} basis sets extrapolated to the complete basis set (CBS) limit. In the {sup 1}CH{sub 2} case, Full CI tests of the Davidson correction at small basis set levels lead to a scaling of the correction with the bend angle that can be profitably applied at the CBS limit. Core-valence corrections are added derived from CCSD(T) calculations with and without frozen cores. Relativistic and non-Born-Oppenheimer corrections are available for HCN and were applied. CBS limit CCSD(T) and CASPT2 calculations with the same basis sets were also tried for HCN. The CCSD(T) results are noticeably less accurate than the MRCI results while the CASPT2 results are much poorer. The PESs were generated automatically using the local interpolative moving least-squares method (L-IMLS). A general triatomic code is described where the L-IMLS method is interfaced with several common electronic structure packages. All PESs were computed with this code running in parallel on eight processors. The L-IMLS method provides global and local fitting error measures important in automatically growing the PES from initial ab initio seed points. The reliability of this approach was tested for {sup 1}CH{sub 2} by comparing DVR-calculated vibrational levels on an L-IMLS ab initio surface with levels generated by an explicit ab initio calculation at each DVR grid point. For all levels ({approx}200) below 20000 cm{sup -1}, the mean unsigned difference between the levels of these two calculations was 0.1 cm{sup -1}, consistent with the L-IMLS estimated mean unsigned

  9. Quantum theory of atoms in molecules/charge-charge flux-dipole flux models for fundamental vibrational intensity changes on H-bond formation of water and hydrogen fluoride

    SciTech Connect

    Silva, Arnaldo F.; Richter, Wagner E.; Bruns, Roy E.; Terrabuio, Luiz A.; Haiduke, Roberto L. A.

    2014-02-28

    The Quantum Theory of Atoms In Molecules/Charge-Charge Flux-Dipole Flux (QTAIM/CCFDF) model has been used to investigate the electronic structure variations associated with intensity changes on dimerization for the vibrations of the water and hydrogen fluoride dimers as well as in the water-hydrogen fluoride complex. QCISD/cc-pVTZ wave functions applied in the QTAIM/CCFDF model accurately provide the fundamental band intensities of water and its dimer predicting symmetric and antisymmetric stretching intensity increases for the donor unit of 159 and 47 km mol{sup −1} on H-bond formation compared with the experimental values of 141 and 53 km mol{sup −1}. The symmetric stretching of the proton donor water in the dimer has intensity contributions parallel and perpendicular to its C{sub 2v} axis. The largest calculated increase of 107 km mol{sup −1} is perpendicular to this axis and owes to equilibrium atomic charge displacements on vibration. Charge flux decreases occurring parallel and perpendicular to this axis result in 42 and 40 km mol{sup −1} total intensity increases for the symmetric and antisymmetric stretches, respectively. These decreases in charge flux result in intensity enhancements because of the interaction contributions to the intensities between charge flux and the other quantities. Even though dipole flux contributions are much smaller than the charge and charge flux ones in both monomer and dimer water they are important for calculating the total intensity values for their stretching vibrations since the charge-charge flux interaction term cancels the charge and charge flux contributions. The QTAIM/CCFDF hydrogen-bonded stretching intensity strengthening of 321 km mol{sup −1} on HF dimerization and 592 km mol{sup −1} on HF:H{sub 2}O complexation can essentially be explained by charge, charge flux and their interaction cross term. Atomic contributions to the intensities are also calculated. The bridge hydrogen atomic contributions alone

  10. Absorption intensity changes and frequency shifts of fundamental and first overtone bands for OH stretching vibration of methanol upon methanol-pyridine complex formation in CCl4: analysis by NIR/IR spectroscopy and DFT calculations.

    PubMed

    Futami, Yoshisuke; Ozaki, Yasushi; Ozaki, Yukihiro

    2016-02-21

    Infrared (IR) and near infrared (NIR) spectra were measured for methanol and the methanol-pyridine complex in carbon tetrachloride. Upon the formation of the methanol-pyridine complex, the frequencies of both the fundamental and first overtone bands of the OH stretching vibration shifted to lower frequencies, and the absorption intensity of the fundamental increased significantly, while that of the first overtone decreased markedly. By using quantum chemical calculations, we estimated the absorption intensities and frequencies of the fundamental and first overtone bands for the OH stretching vibration based on the one-dimensional Schrödinger equation. The calculated results well reproduced the experimental results. The molecular vibration potentials and dipole moment functions of the OH stretching vibration modes were compared between methanol and the methanol-pyridine complex in terms of absorption intensity changes and frequency shifts. The large change in the dipole moment function was found to be the main cause for the variations in absorption intensity for the fundamental and first overtone bands. PMID:26862859

  11. Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

    PubMed

    Huang, Xinchuan; Valeev, Edward F; Lee, Timothy J

    2010-12-28

    One-particle basis set extrapolation is compared with one of the new R12 methods for computing highly accurate quartic force fields (QFFs) and spectroscopic data, including molecular structures, rotational constants, and vibrational frequencies for the H(2)O, N(2)H(+), NO(2)(+), and C(2)H(2) molecules. In general, agreement between the spectroscopic data computed from the best R12 and basis set extrapolation methods is very good with the exception of a few parameters for N(2)H(+) where it is concluded that basis set extrapolation is still preferred. The differences for H(2)O and NO(2)(+) are small and it is concluded that the QFFs from both approaches are more or less equivalent in accuracy. For C(2)H(2), however, a known one-particle basis set deficiency for C-C multiple bonds significantly degrades the quality of results obtained from basis set extrapolation and in this case the R12 approach is clearly preferred over one-particle basis set extrapolation. The R12 approach used in the present study was modified in order to obtain high precision electronic energies, which are needed when computing a QFF. We also investigated including core-correlation explicitly in the R12 calculations, but conclude that current approaches are lacking. Hence core-correlation is computed as a correction using conventional methods. Considering the results for all four molecules, it is concluded that R12 methods will soon replace basis set extrapolation approaches for high accuracy electronic structure applications such as computing QFFs and spectroscopic data for comparison to high-resolution laboratory or astronomical observations, provided one uses a robust R12 method as we have done here. The specific R12 method used in the present study, CCSD(T)(R12), incorporated a reformulation of one intermediate matrix in order to attain machine precision in the electronic energies. Final QFFs for N(2)H(+) and NO(2)(+) were computed, including basis set extrapolation, core-correlation, scalar

  12. NEW ACCURATE MEASUREMENT OF {sup 36}ArH{sup +} AND {sup 38}ArH{sup +} RO-VIBRATIONAL TRANSITIONS BY HIGH RESOLUTION IR ABSORPTION SPECTROSCOPY

    SciTech Connect

    Cueto, M.; Herrero, V. J.; Tanarro, I.; Doménech, J. L.; Cernicharo, J.; Barlow, M. J.; Swinyard, B. M.

    2014-03-01

    The protonated argon ion, {sup 36}ArH{sup +}, was recently identified in the Crab Nebula from Herschel spectra. Given the atmospheric opacity at the frequency of its J = 1-0 and J = 2-1 rotational transitions (617.5 and 1234.6 GHz, respectively), and the current lack of appropriate space observatories after the recent end of the Herschel mission, future studies on this molecule will rely on mid-infrared observations. We report on accurate wavenumber measurements of {sup 36}ArH{sup +} and {sup 38}ArH{sup +} rotation-vibration transitions in the v = 1-0 band in the range 4.1-3.7 μm (2450-2715 cm{sup –1}). The wavenumbers of the R(0) transitions of the v = 1-0 band are 2612.50135 ± 0.00033 and 2610.70177 ± 0.00042 cm{sup –1} (±3σ) for {sup 36}ArH{sup +} and {sup 38}ArH{sup +}, respectively. The calculated opacity for a gas thermalized at a temperature of 100 K and with a linewidth of 1 km s{sup –1} of the R(0) line is 1.6 × 10{sup –15} × N({sup 36}ArH{sup +}). For column densities of {sup 36}ArH{sup +} larger than 1 × 10{sup 13} cm{sup –2}, significant absorption by the R(0) line can be expected against bright mid-IR sources.

  13. FUNDAMENTAL AREAS OF PHENOMENOLOGY (INCLUDING APPLICATIONS): Lattice Boltzmann Simulation of the Cross Flow Over a Cantilevered and Longitudinally Vibrating Circular Cylinder

    NASA Astrophysics Data System (ADS)

    Xia, Yong; Lu, De-Tang; Liu, Yang; Xu, You-Sheng

    2009-03-01

    The multiple-relaxation-time lattice Boltzmann method (MRT-LBM) is implemented to numerically simulate the cross flow over a longitudinal vibrating circular cylinder. This research is carried out on a three-dimensional (3D) finite cantilevered cylinder to investigate the effect of forced vibration on the wake characteristics and the 3D effect of a cantilevered cylinder. To meet the accuracy of this method, the present calculation is carried out at a low Reynolds number Re = 100, as well as to make the vibration obvious, we make the vibration strong enough. The calculation results indicate that the vibration has significant influence on the wake characteristics. When the vibrating is big enough, our early works show that the 2D vortex shedding would be locked up by vibration. Contrarily, this phenomenon would not appear in the present 3D case because of the end effect of the cantilevered cylinder.

  14. Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface

    DOE PAGESBeta

    Hua -Gen Yu; Han, Huixian; Guo, Hua

    2016-03-29

    Vibrational energy levels of the ammonium cation (NH4+) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4+ and ND4+ exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. As a result, the low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm–1.

  15. Accurate fundamental parameters of CoRoT asteroseismic targets. The solar-like stars HD 49933, HD 175726, HD 181420, and HD 181906

    NASA Astrophysics Data System (ADS)

    Bruntt, H.

    2009-10-01

    Context: The CoRoT satellite has provided high-quality light curves of several solar-like stars. Analysis of these light curves provides oscillation frequencies that make it possible to probe the interior of the stars. However, additional constraints on the fundamental parameters of the stars are important for the theoretical modelling to be successful. Aims: We estimate the fundamental parameters (mass, radius, and luminosity) of the first four solar-like targets to be observed in the asteroseismic field. In addition, we determine their effective temperature, metallicity, and detailed abundance patterns. Methods: To constrain the stellar mass, radius and age we used the shotgun software, which compares the location of the stars in the Hertzsprung-Russell diagram with theoretical evolution models. This method takes the uncertainties of the observed parameters into account, including the large separation determined from the solar-like oscillations. We determined the effective temperatures and abundance patterns in the stars from the analysis of high-resolution spectra obtained with the HARPS, NARVAL, ELODIE and FEROS spectrographs. Results: We determined the mass, radius, and luminosity of the four CoRoT targets to within 5{-}10%, 2{-}4% and 5{-}13%, respectively. The quality of the stellar spectra determines how well we can constrain the effective temperature. For the two best spectra we get 1-σ uncertainties below 60 K and 100{-}150 K for the other two. The uncertainty on the surface gravity is less than 0.08 dex for three stars, while it is 0.15 dex for HD 181906. The reason for the larger uncertainty is that the spectrum has two components with a luminosity ratio of L_p/Ls = 0.50±0.15. While Hipparcos astrometric data strongly suggest it is a binary star, we find evidence that the fainter star may be a background star, since it is less luminous but hotter.

  16. Robust, accurate, and non-contacting vibration measurement systems: Summary of comparison measurements of the robust laser interferometer and typical accelerometer systems. Volume 1

    SciTech Connect

    Goodenow, T.C.; Shipman, R.L.; Holland, H.M.

    1995-06-01

    Epoch Engineering, Incorporated (EEI) has completed a series of vibration measurements comparing their newly-developed Robust Laser Interferometer (RLI) with accelerometer-based instrumentation systems. EEI has successfully demonstrated, on several pieces of commonplace machinery, that non-contact, line-of-sight measurements are practical and yield results equal to or, in some cases, better than customary field implementations of accelerometers. The demonstration included analysis and comparison of such phenomena as nonlinearity, transverse sensitivity, harmonics, and signal-to-noise ratio. Fast Fourier Transformations were performed on the accelerometer and the laser system outputs to provide a comparison basis. The RLI was demonstrated, within the limits of the task, to be a viable, line-of-sight, non-contact alternative to accelerometer systems. Several different kinds of machinery were instrumented and compared, including a small pump, a gear-driven cement mixer, a rotor kit, and two small fans. Known machinery vibration sources were verified and RLI system output file formats were verified to be compatible with commercial computer programs used for vibration monitoring and trend analysis. The RLI was also observed to be less subject to electromagnetic interference (EMI) and more capable at very low frequencies.

  17. Robust, accurate, and non-contacting vibration measurement systems: Supplemental appendices presenting comparison measurements of the robust laser interferometer and typical accelerometer systems. Volume 2

    SciTech Connect

    Goodenow, T.C.; Shipman, R.L.; Holland, H.M.

    1995-06-01

    Epoch Engineering, Incorporated (EEI) has completed a series of vibration measurements comparing their newly-developed Robust Laser Interferometer (RLI) with accelerometer-based instrumentation systems. EEI has successfully demonstrated, on several pieces of commonplace machinery, that non-contact, line-of-sight measurements are practical and yield results equal to or, in some cases, better than customary field implementations of accelerometers. The demonstration included analysis and comparison of such phenomena as nonlinearity, transverse sensitivity, harmonics, and signal-to-noise ratio. Fast Fourier Transformations were performed on the accelerometer and the laser system outputs to provide a comparison basis. The RLI was demonstrated, within the limits o the task, to be a viable, line-of-sight, non-contact alternative to accelerometer systems. Several different kinds of machinery were instrumented and. compared, including a small pump, a gear-driven cement mixer, a rotor kit, and two small fans. Known machinery vibration sources were verified and RLI system output file formats were verified to be compatible with commercial computer programs used for vibration monitoring and trend analysis. The RLI was also observed to be less subject to electromagnetic interference (EMI) and more capable at very low frequencies. This document, Volume 2, provides the appendices to this report.

  18. Fundamental Study on the Fabrication of Inverted Planar Perovskite Solar Cells Using Two-Step Sequential Substrate Vibration-Assisted Spray Coating (2S-SVASC)

    NASA Astrophysics Data System (ADS)

    Zabihi, Fatemeh; Ahmadian-Yazdi, Mohammad-Reza; Eslamian, Morteza

    2016-02-01

    In this paper, a scalable and fast process is developed and employed for the fabrication of the perovskite light harvesting layer in inverted planar heterojunction solar cell (FTO/PEDOT:PSS/CH3NH3PbI3- x Cl x /PCBM/Al). Perovskite precursor solutions are sprayed onto an ultrasonically vibrating substrate in two sequential steps via a process herein termed as the two-step sequential substrate vibration-assisted spray coating (2S-SVASC). The gentle imposed ultrasonic vibration on the substrate promotes droplet spreading and coalescence, surface wetting, evaporation, mixing of reagents, and uniform growth of perovskite nanocrystals. The role of the substrate temperature, substrate vibration intensity, and the time interval between the two sequential sprays are studied on the roughness, coverage, and crystalline structure of perovskite thin films. We demonstrate that a combination of a long time interval between spraying of precursor solutions (15 min), a high substrate temperature (120 °C), and a mild substrate vibration power (5 W) results in a favorable morphology and surface quality. The characteristics and performance of prepared perovskite thin films made via the 2S-SVASC technique are compared with those of the co-sprayed perovskite thin films. The maximum power conversion efficiency of 5.08 % on a 0.3-cm2 active area is obtained for the device made via the scalable 2S-SVASC technique.

  19. Fundamental Study on the Fabrication of Inverted Planar Perovskite Solar Cells Using Two-Step Sequential Substrate Vibration-Assisted Spray Coating (2S-SVASC).

    PubMed

    Zabihi, Fatemeh; Ahmadian-Yazdi, Mohammad-Reza; Eslamian, Morteza

    2016-12-01

    In this paper, a scalable and fast process is developed and employed for the fabrication of the perovskite light harvesting layer in inverted planar heterojunction solar cell (FTO/PEDOT:PSS/CH3NH3PbI3-x Cl x /PCBM/Al). Perovskite precursor solutions are sprayed onto an ultrasonically vibrating substrate in two sequential steps via a process herein termed as the two-step sequential substrate vibration-assisted spray coating (2S-SVASC). The gentle imposed ultrasonic vibration on the substrate promotes droplet spreading and coalescence, surface wetting, evaporation, mixing of reagents, and uniform growth of perovskite nanocrystals. The role of the substrate temperature, substrate vibration intensity, and the time interval between the two sequential sprays are studied on the roughness, coverage, and crystalline structure of perovskite thin films. We demonstrate that a combination of a long time interval between spraying of precursor solutions (15 min), a high substrate temperature (120 °C), and a mild substrate vibration power (5 W) results in a favorable morphology and surface quality. The characteristics and performance of prepared perovskite thin films made via the 2S-SVASC technique are compared with those of the co-sprayed perovskite thin films. The maximum power conversion efficiency of 5.08 % on a 0.3-cm(2) active area is obtained for the device made via the scalable 2S-SVASC technique. PMID:26847697

  20. High-Resolution Vibrational Spectra of Furazan III. The A1 Fundamentals v3 at ~ 1316 cm-1 and v4 at ~ 1036 cm-1 from Fourier-Transform Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Stiefvater, Otto L.

    1993-04-01

    With prior information on vibrationally excited states from DRM microwave spectroscopy, two B-type high-resolution FT-IR bands of furazan were examined to yield the band origins v03 = 1316.2254 cm-1 and v04 = 1036.1689 cm-1 with an estimated absolute uncertainty of ±0.0001 cm-1 . The rotational and distortion constants of both fundamental states were refined by the combination of rotational with rovibrational data in the least-squares fits of the bands.

  1. High-Resolution Vibrational Spectra of Furazan IV. The Aj Fundamental v2 at ~ 1418 cm-1 from Fourier-Transform Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Stiefvater, Otto L.; Klee, Stefan

    1993-06-01

    The band origin of the A1 mode v2 , which represents the symmetrical stretching vibration of the two C = N bonds of furazan, has been determined from the high-resolution FT-IR band as v20 = 1418.4724± 0.0001 cm-1. The rotational parameters of this excited state, as determined in a preceding DRM microwave study, have been confirmed and their precision was raised through the combined fit of microwave data and of some 2500 rovibrational transitions. The use of conjugate low-J Q-branch lines for the determination of the origin of a B-type IR band of an asymmetric rotor is illustrated.

  2. High-Resolution Vibrational Spectra of Furazan II. The B1 Fundamental ν 11 at ~ 1175 cm-1 from Fourier-Transform Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Stiefvater, Otto L.

    1992-03-01

    The high-resolution FT-IR spectrum of the A-type fundamental ν11 of furazan ( C2H2N20) has been recorded and analysed against the background of rotational information from DRM microwave spectroscopy to yield the band origin as ν110= 1175.3377 + 0.0001 cm-1 . The combined use of microwave (MW) and FT-IR data gives this band origin with a statistical uncertainty of σ= 10-6cm-1 and leads to a refinement of the rotational constants of the state ν11 = 1 over those derivable from either MW or FT-IR data alone

  3. Human discomfort response to noise combined with vertical vibration

    NASA Technical Reports Server (NTRS)

    Leatherwood, J. D.

    1979-01-01

    An experimental investigation was conducted (1) to determine the effects of combined environmental noise and vertical vibration upon human subjective discomfort response, (2) to develop a model for the prediction of passenger discomfort response to the combined environment, and (3) to develop a set of noise-vibration curves for use as criteria in ride quality design. Subjects were exposed to parametric combinations of noise and vibrations through the use of a realistic laboratory simulator. Results indicated that accurate prediction of passenger ride comfort requires knowledge of both the level and frequency content of the noise and vibration components of a ride environment as well as knowledge of the interactive effects of combined noise and vibration. A design tool in the form of an empirical model of passenger discomfort response to combined noise and vertical vibration was developed and illustrated by several computational examples. Finally, a set of noise-vibration criteria curves were generated to illustrate the fundamental design trade-off possible between passenger discomfort and the noise-vibration levels that produce the discomfort.

  4. A reevaluation of the assignment of the vibrational fundamentals and the rotational analysis of bands in the high-resolution infrared spectra of trans- and cis- 1,3,5-hexatriene

    SciTech Connect

    Craig, Norman C.; Leyden, Matthew C.; Moore, Michael C.; Patchen, Amie K.; van den Heuvel, Titus; Blake, Thomas A.; Masiello, Tony; Sams, Robert L.

    2010-07-01

    Assignments of the vibrational fundamentals of cis- and trans-1,3,5-hexatriene are reevaluated with new infrared and Raman spectra and with quantum chemical predictions of intensities and anharmonic frequencies. The rotational structure is analyzed in the high-resolution (0.0013-0.0018 cm -1) infrared spectra of three C-type bands of the trans isomer and two C-type bands of the cis isomer. The bands for the trans isomer are at 1010.96 cm-1 (v14), 900.908 cm-1 (v16), and 683.46 cm-1 (v17). Ground state (GS) rotational constants have been fitted to the combined ground state combination differences (GSCDs) for the three bands of the trans isomer. The bands for the cis isomer are at 907.70 cm-1 (v33) and 587.89 cm-1 (v35). GS rotational constants have been fitted to the combined GSCDs for the two bands of the cis isomer and compared with those obtained from microwave spectroscopy. Small inertial defects in the GSs confirm that both molecules are planar. Upper state rotational constants were fitted for all five bands.

  5. Anharmonic Vibrational Analysis for the Propadienylidene Molecule (H2C═C═C:).

    PubMed

    Wu, Qunyan; Hao, Qiang; Wilke, Jeremiah J; Simmonett, Andrew C; Yamaguchi, Yukio; Li, Qianshu; Fang, De-Cai; Schaefer, Henry F

    2010-10-12

    Maier et al. found that photolysis of singlet cyclopropenylidene (1S) in a matrix yields triplet propargylene (2T), which upon further irradiation is converted to singlet propadienylidene (vinylidenecarbene, 3S). Their discovery was followed by interstellar identification of 3S by Cernicharo et al. An accurate quartic force field for propadienylidene (3S) has been determined employing the ab initio coupled-cluster (CC) with single and double excitations and perturbative triple excitations [CCSD(T)] method and the correlation-consistent core-valence quadruple-ζ (cc-pCVQZ) basis set. Utilizing vibrational second-order perturbation theory (VPT2), vibration-rotation coupling constants, rotational constants, centrifugal distortion constants, vibrational anharmonic constants, and fundamental vibrational frequencies are determined. The predicted fundamental frequencies for 3S as well as its (13)C and deuterium isotopologues are in good agreement with experimental values. The theoretical zero-point vibration corrected rotational constants B0 are consistent with experimental values within 0.3% of errors. The isotopic shifts of B0 are in close to exact agreement with experimental observations. The mean absolute deviation between theoretical anharmonic and experimental fundamental vibrational frequencies for 24 modes (excluding CH2 s-str.) is only 2.6 cm(-1). The isotopic shifts of the vibrational frequencies are also in excellent agreement with the available experimental values. However, a large discrepancy is observed for the CH2 symmetric stretch, casting doubt on the experimental assignment for this mode. PMID:26616774

  6. VIBRATIONAL SPECTROSCOPIC SENSORS Fundamentals, Instrumentation and Applications

    NASA Astrophysics Data System (ADS)

    Kraft, Martin

    In textbook descriptions of chemical sensors, almost invariably a chemical sensor is described as a combination of a (dumb) transducer and a (smart) recognition layer. The reason for this is that most transducers, while (reasonably) sensitive, have limited analyte specificity. This is in particular true for non-optical, e.g. mass-sensitive or electrochemical systems, but also many optical transducers are as such incapable of distinguishing between different substances. Consequently, to build sensors operational in multicomponent environments, such transducers must be combined with physicochemical, chemical or biochemical recognition systems providing the required analyte specificity. Although advancements have been made in this field over the last years, selective layers are frequently not (yet) up to the demands set by industrial or environmental applications, in particular when operated over prolonged periods of time. Another significant obstacle are cross-sensitivities that may interfere with the analytical accuracy. Together, these limitations restrict the real-world applicability of many otherwise promising chemical sensors.

  7. Vibration manual

    NASA Technical Reports Server (NTRS)

    Green, C.

    1971-01-01

    Guidelines of the methods and applications used in vibration technology at the MSFC are presented. The purpose of the guidelines is to provide a practical tool for coordination and understanding between industry and government groups concerned with vibration of systems and equipments. Topics covered include measuring, reducing, analyzing, and methods for obtaining simulated environments and formulating vibration specifications. Methods for vibration and shock testing, theoretical aspects of data processing, vibration response analysis, and techniques of designing for vibration are also presented.

  8. Direct observation of the fundamental vibration-rotation transitions within the NiD X2Δ ground state by CO-Faraday-L.M.R. spectroscopy and zero field transitions in NiH

    NASA Astrophysics Data System (ADS)

    Lipus, K.; Simon, U.; Bachem, E.; Nelis, Th.; Urban, W.

    We report the first direct observation of the vibration-rotation spectrum of nickel-deuteride in its X2Δ ground state by CO-Faraday-L.M.R. spectroscopy. A set of effective molecular parameters is given. We present first results on the vibration-rotation spectroscopy of NiH, employing a tunable diode laser spectrometer.

  9. Vibration of Shells

    NASA Technical Reports Server (NTRS)

    Leissa, A. W.

    1973-01-01

    The vibrational characteristics and mechanical properties of shell structures are discussed. The subjects presented are: (1) fundamental equations of thin shell theory, (2) characteristics of thin circular cylindrical shells, (3) complicating effects in circular cylindrical shells, (4) noncircular cylindrical shell properties, (5) characteristics of spherical shells, and (6) solution of three-dimensional equations of motion for cylinders.

  10. Measurement fundamentals

    SciTech Connect

    Webb, R.A.

    1995-12-01

    The need to have accurate petroleum measurement is obvious. Petroleum measurement is the basis of commerce between oil producers, royalty owners, oil transporters, refiners, marketers, the Department of Revenue, and the motoring public. Furthermore, petroleum measurements are often used to detect operational problems or unwanted releases in pipelines, tanks, marine vessels, underground storage tanks, etc. Therefore, consistent, accurate petroleum measurement is an essential part of any operation. While there are several methods and different types of equipment used to perform petroleum measurement, the basic process stays the same. The basic measurement process is the act of comparing an unknown quantity, to a known quantity, in order to establish its magnitude. The process can be seen in a variety of forms; such as measuring for a first-down in a football game, weighing meat and produce at the grocery, or the use of an automobile odometer.

  11. Marketing fundamentals.

    PubMed

    Redmond, W H

    2001-01-01

    This chapter outlines current marketing practice from a managerial perspective. The role of marketing within an organization is discussed in relation to efficiency and adaptation to changing environments. Fundamental terms and concepts are presented in an applied context. The implementation of marketing plans is organized around the four P's of marketing: product (or service), promotion (including advertising), place of delivery, and pricing. These are the tools with which marketers seek to better serve their clients and form the basis for competing with other organizations. Basic concepts of strategic relationship management are outlined. Lastly, alternate viewpoints on the role of advertising in healthcare markets are examined. PMID:11401791

  12. Longitudinally-vibrating surgical microelectrode

    NASA Technical Reports Server (NTRS)

    Feldstein, C.; Crawford, D.; Kawabus, E. W.

    1977-01-01

    Microelectrode attached to cone of loudspeaker imparting longitudinal vibrations, penetrates relatively tough tissue of arterial walls easier and with more precise depth control because dimpling is eliminated. Vibrating microelectrode has been successfully used to make accurate oxygen-content measurements in arterial walls.

  13. The origins of vibration theory

    NASA Astrophysics Data System (ADS)

    Dimarogonas, A. D.

    1990-07-01

    The Ionian School of natural philosophy introduced the scientific method of dealing with natural phenomena and the rigorous proofs for abstract propositions. Vibration theory was initiated by the Pythagoreans in the fifth century BC, in association with the theory of music and the theory of acoustics. They observed the natural frequency of vibrating systems and proved that it is a system property and that it does not depend on the excitation. Pythagoreans determined the fundamental natural frequencies of several simple systems, such as vibrating strings, pipes, vessels and circular plates. Aristoteles and the Peripatetic School founded mechanics and developed a fundamental understanding of statics and dynamics. In Alexandrian times there were substantial engineering developments in the field of vibration. The pendulum as a vibration, and probably time, measuring device was known in antiquity, and was further developed by the end of the first millennium AD.

  14. Frequency comb assisted measurement of fundamental transitions of cold H3+, H2D+ and D2H+

    NASA Astrophysics Data System (ADS)

    Jusko, Pavol; Konietzko, Christoph; Schlemmer, Stephan; Asvany, Oskar

    2016-01-01

    H3+ and two of its deuterated variants have been trapped and cooled in a 4 K trap machine, and their fundamental vibrational transitions probed with the laser induced reactions method. With the help of a frequency comb system the line centers are determined with high accuracy and precision, typically well below 1 MHz. For the deuterated variants, ground state combination differences allow for comparison with existing rotational THz data, and the accurate prediction thereof.

  15. How fundamental are fundamental constants?

    NASA Astrophysics Data System (ADS)

    Duff, M. J.

    2015-01-01

    I argue that the laws of physics should be independent of one's choice of units or measuring apparatus. This is the case if they are framed in terms of dimensionless numbers such as the fine structure constant, ?. For example, the standard model of particle physics has 19 such dimensionless parameters whose values all observers can agree on, irrespective of what clock, rulers or scales? they use to measure them. Dimensional constants, on the other hand, such as ?, c, G, e and k ?, are merely human constructs whose number and values differ from one choice of units to the next. In this sense, only dimensionless constants are 'fundamental'. Similarly, the possible time variation of dimensionless fundamental 'constants' of nature is operationally well defined and a legitimate subject of physical enquiry. By contrast, the time variation of dimensional constants such as ? or ? on which a good many (in my opinion, confusing) papers have been written, is a unit-dependent phenomenon on which different observers might disagree depending on their apparatus. All these confusions disappear if one asks only unit-independent questions. We provide a selection of opposing opinions in the literature and respond accordingly.

  16. Theoretical prediction of vibrational and rotational spectra. Formyl cyanide, HCOCN, and thioformyl cyanide, HCSCN

    NASA Astrophysics Data System (ADS)

    Császár, Attila G.

    1989-10-01

    Optimized geometries and complete, scaled quadratic force fields of HCOCN and HCSCN have been determined at different theoretical levels (HF/4-21, HF/6-31G **; geometries also at MP2/6-31G ** and MP2/6-311G **). Frequencies calculated from the force fields confirm, with one exception, the assignment of the vibrational spectrum of HCOCN. The vibrational fundamentals calculated for HCSCN (accurate within about 50 cm -1) could direct a spectroscopy study aimed at determining them. Calculated rotational and quartic centrifugal distortion (QCD) constants are in good agreement with the experimental data for both molecules, but QCD constants only after scaling of the force fields.

  17. The importance of accurate adiabatic interaction potentials for the correct description of electronically nonadiabatic vibrational energy transfer: A combined experimental and theoretical study of NO(v = 3) collisions with a Au(111) surface

    SciTech Connect

    Golibrzuch, Kai; Shirhatti, Pranav R.; Kandratsenka, Alexander; Wodtke, Alec M.; Bartels, Christof; Max Planck Institute for Biophysical Chemistry, Göttingen 37077 ; Rahinov, Igor; Auerbach, Daniel J.; Max Planck Institute for Biophysical Chemistry, Göttingen 37077; Department of Chemistry and Biochemistry, University of California Santa Barbara, Santa Barbara, California 93106

    2014-01-28

    We present a combined experimental and theoretical study of NO(v = 3 → 3, 2, 1) scattering from a Au(111) surface at incidence translational energies ranging from 0.1 to 1.2 eV. Experimentally, molecular beam–surface scattering is combined with vibrational overtone pumping and quantum-state selective detection of the recoiling molecules. Theoretically, we employ a recently developed first-principles approach, which employs an Independent Electron Surface Hopping (IESH) algorithm to model the nonadiabatic dynamics on a Newns-Anderson Hamiltonian derived from density functional theory. This approach has been successful when compared to previously reported NO/Au scattering data. The experiments presented here show that vibrational relaxation probabilities increase with incidence energy of translation. The theoretical simulations incorrectly predict high relaxation probabilities at low incidence translational energy. We show that this behavior originates from trajectories exhibiting multiple bounces at the surface, associated with deeper penetration and favored (N-down) molecular orientation, resulting in a higher average number of electronic hops and thus stronger vibrational relaxation. The experimentally observed narrow angular distributions suggest that mainly single-bounce collisions are important. Restricting the simulations by selecting only single-bounce trajectories improves agreement with experiment. The multiple bounce artifacts discovered in this work are also present in simulations employing electronic friction and even for electronically adiabatic simulations, meaning they are not a direct result of the IESH algorithm. This work demonstrates how even subtle errors in the adiabatic interaction potential, especially those that influence the interaction time of the molecule with the surface, can lead to an incorrect description of electronically nonadiabatic vibrational energy transfer in molecule-surface collisions.

  18. Vibrational ratchets

    NASA Astrophysics Data System (ADS)

    Borromeo, M.; Marchesoni, F.

    2006-01-01

    Transport in one-dimensional symmetric devices can be activated by the combination of thermal noise and a biharmonic drive. For the study case of an overdamped Brownian particle diffusing on a periodic one-dimensional substrate, we distinguish two apparently different biharmonic regimes: (i) Harmonic mixing, where the two drive frequencies are commensurate and of the order of some intrinsic relaxation rate. Earlier predictions based on perturbation expansions seem inadequate to interpret our simulation results; (ii) Vibrational mixing, where one harmonic drive component is characterized by high frequency but finite amplitude-to-frequency ratio. Its effect on the device response to either a static or a low-frequency additional input signal is accurately reproduced by rescaling each spatial Fourier component of the substrate potential, separately. Contrary to common wisdom, based on the linear response theory, we show that extremely high-frequency modulations can indeed influence the response of slowly (or dc) operated devices, with potential applications in sensor technology and cellular physiology. Finally, the mixing of two high-frequency beating signal is also investigated both numerically and analytically.

  19. Vibrational rainbows

    SciTech Connect

    Drolshagen, G.; Mayne, H.R.; Toennies, J.P.

    1981-07-01

    We extend the theory of inelastic rainbows to include vibrationally inelastic scattering, showing how the existence of vibrational rainbows can be deduced from collinear classical scattering theory. Exact close-coupling calculations are carried out for a breathing sphere potential, and rainbow structures are, in fact, observed. The location of the rainbows generally agrees well with the classical prediction. In addition, the sensitivity of the location of the rainbow to changes in the vibrational coupling has been investigated. It is shown that vibrational rainbows persist in the presence of anisotropy. Experimental results (R. David, M. Faubel, and J. P. Toennies, Chem. Phys. Lett. 18, 87 (1973)) are examined for evidence of vibrational rainbow structure, and it is shown that vibrational rainbow theory is not inconsistent with these results.

  20. Vibration isolation

    NASA Technical Reports Server (NTRS)

    Bastin, Paul

    1990-01-01

    Viewgraphs on vibration isolation are presented. Techniques to control and isolate centrifuge disturbances were identified. Topics covered include: disturbance sources in the microgravity environment; microgravity assessment criteria; life sciences centrifuge; flight support equipment for launch; active vibration isolation system; active balancing system; and fuzzy logic control.

  1. VIBRATION COMPACTION

    DOEpatents

    Hauth, J.J.

    1962-07-01

    A method of compacting a powder in a metal container is described including the steps of vibrating the container at above and below the resonant frequency and also sweeping the frequency of vibration across the resonant frequency several times thereby following the change in resonant frequency caused by compaction of the powder. (AEC)

  2. Vibrational Coupling

    SciTech Connect

    2011-01-01

    By homing in on the distribution patterns of electrons around an atom, a team of scientists team with Berkeley Lab's Molecular Foundry showed how certain vibrations from benzene thiol cause electrical charge to "slosh" onto a gold surface (left), while others do not (right). The vibrations that cause this "sloshing" behavior yield a stronger SERS signal.

  3. Fundamental frequency estimation of singing voice

    NASA Astrophysics Data System (ADS)

    de Cheveigné, Alain; Henrich, Nathalie

    2002-05-01

    A method of fundamental frequency (F0) estimation recently developped for speech [de Cheveigné and Kawahara, J. Acoust. Soc. Am. (to be published)] was applied to singing voice. An electroglottograph signal recorded together with the microphone provided a reference by which estimates could be validated. Using standard parameter settings as for speech, error rates were low despite the wide range of F0s (about 100 to 1600 Hz). Most ``errors'' were due to irregular vibration of the vocal folds, a sharp formant resonance that reduced the waveform to a single harmonic, or fast F0 changes such as in high-amplitude vibrato. Our database (18 singers from baritone to soprano) included examples of diphonic singing for which melody is carried by variations of the frequency of a narrow formant rather than F0. Varying a parameter (ratio of inharmonic to total power) the algorithm could be tuned to follow either frequency. Although the method has not been formally tested on a wide range of instruments, it seems appropriate for musical applications because it is accurate, accepts a wide range of F0s, and can be implemented with low latency for interactive applications. [Work supported by the Cognitique programme of the French Ministry of Research and Technology.

  4. State resolved photodissociation of vibrationally excited water: Rotations, stretching vibrations, and relative cross sections

    SciTech Connect

    Vander Wal, R.L.; Scott, J.L.; Crim, F.F. )

    1991-02-01

    The state resolved photodissociation of highly vibrationally excited water molecules using laser induced fluorescence detection of the OH product demonstrates the control that the initially selected state exerts over product state populations. These vibrationally mediated photodissociation experiments, in which one photon prepares a highly vibrationally excited molecule and a second photon dissociates it, determine the role of overall rotations and of O--H stretching vibrations as well as measure the relative cross section for the photodissociation of water. The {ital rotational} {ital state} of the vibrationally excited water molecule governs the rotational state of the OH product of the dissociation, in agreement with {ital ab} {ital initio} calculations and previous measurements on single rotational states excited in the fundamental asymmetric stretching vibration band. The initially selected {ital vibrational} {ital state} of the water molecule determines the vibrational energy disposal in the products, which agrees with a simple qualitative model based on the pattern of the initially selected vibrational wave function. Dissociating vibrational states with similar energies but very different nuclear motions produces dramatically different product vibrational state populations. The vibrational energy initially present in the surviving bond primarily appears as vibrational excitation of the product. Dissociation of the {vert bar}04{r angle}{sup {minus}} state produces no vibrationally excited OH, but dissociation of the {vert bar}13{r angle}{sup {minus}} state produces mostly vibrationally excited products.

  5. Investigations on vibrations of a pipe caused by acetylene denotations using laser velocimetry

    NASA Astrophysics Data System (ADS)

    Sperber, Axel; Schildberg, Hans-Peter; Schlehlein, Steven

    1996-08-01

    The load acting on the wall of a pipe by a throughgoing detonation is not yet well characterized. Reasons are the limited amount of data on sufficiently accurate pressure/time traces of the detonation peak and the requirement of considering the dynamics of the system instead of just doing a static approach. To determine the dynamic response of the pipe wall on a detonation we performed laser velocimetric measurements and compared the results to theoretical calculations. There is good agreement between measured and predicted values of vibration frequencies, amplitudes and vibration velocities. Furthermore it was found that various radial vibration modes other than the fundamental one ((phi) -symmetry) are excited. This must be attributed to the complex structure of the detonation front which is not just a plane of high pressure oriented vertical to the axis of the pipe.

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

    NASA Technical Reports Server (NTRS)

    Fortenberry, Ryan C.; Crawford, T. Daniel; Lee, Timothy J.

    2012-01-01

    The A 1B1 <-1A0 excitation into the dipole-bound state of the cyanomethyl anion (CH2CN??) has been hypothesized as the carrier for one di use interstellar band. However, this particular molecular system has not been detected in the interstellar medium even though the related cyanomethyl radical and the isoelectronic ketenimine molecule have been found. In this study we are employing the use of proven quartic force elds and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for X 1A0 CH2CN?? in order to assist in laboratory studies and astronomical observations. Keywords: Astrochemistry, ISM: molecular anions, Quartic force elds, Rotational constants, Vibrational frequencies

  7. Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface.

    PubMed

    Pradhan, Ekadashi; Brown, Alex

    2016-05-01

    A six-dimensional potential energy surface (PES) for formyl fluoride (HFCO) is fit in a sum-of-products form using neural network exponential fitting functions. The ab initio data upon which the fit is based were computed at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12]/cc-pVTZ-F12 level of theory. The PES fit is accurate (RMSE = 10 cm(-1)) up to 10 000 cm(-1) above the zero point energy and covers most of the experimentally measured IR data. The PES is validated by computing vibrational energies for both HFCO and deuterated formyl fluoride (DFCO) using block improved relaxation with the multi-configuration time dependent Hartree approach. The frequencies of the fundamental modes, and all other vibrational states up to 5000 cm(-1) above the zero-point energy, are more accurate than those obtained from the previous MP2-based PES. The vibrational frequencies obtained on the PES are compared to anharmonic frequencies at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory obtained using second-order vibrational perturbation theory. The new PES will be useful for quantum dynamics simulations for both HFCO and DFCO, e.g., studies of intramolecular vibrational redistribution leading to unimolecular dissociation and its laser control. PMID:27155638

  8. Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface

    NASA Astrophysics Data System (ADS)

    Pradhan, Ekadashi; Brown, Alex

    2016-05-01

    A six-dimensional potential energy surface (PES) for formyl fluoride (HFCO) is fit in a sum-of-products form using neural network exponential fitting functions. The ab initio data upon which the fit is based were computed at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12]/cc-pVTZ-F12 level of theory. The PES fit is accurate (RMSE = 10 cm-1) up to 10 000 cm-1 above the zero point energy and covers most of the experimentally measured IR data. The PES is validated by computing vibrational energies for both HFCO and deuterated formyl fluoride (DFCO) using block improved relaxation with the multi-configuration time dependent Hartree approach. The frequencies of the fundamental modes, and all other vibrational states up to 5000 cm-1 above the zero-point energy, are more accurate than those obtained from the previous MP2-based PES. The vibrational frequencies obtained on the PES are compared to anharmonic frequencies at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory obtained using second-order vibrational perturbation theory. The new PES will be useful for quantum dynamics simulations for both HFCO and DFCO, e.g., studies of intramolecular vibrational redistribution leading to unimolecular dissociation and its laser control.

  9. Sound and structural vibration - A review

    NASA Astrophysics Data System (ADS)

    Fahy, F. J.

    The fundamental principles of fluid-structure interaction are reviewed. Modern fields of application are discussed with attention given to sound radiation from vibrating structures, fluid loading of vibrating structures, airborne sound transmission through structural partitions, and acoustically induced response of structures. Theoretical and experimental techniques are outined with particular emphasis on recent developments.

  10. Vibration generators

    SciTech Connect

    Lerwill, W.E.

    1980-09-16

    Apparatus for generating vibrations in a medium, such as the ground, comprises a first member which contacts the medium, means , preferably electromagnetic, which includes two relatively movable members for generating vibrations in the apparatus and means operatively connecting the said two members to said first member such that the relatively amplitudes of the movements of said three members can be adjusted to match the impedances of the apparatus and the medium.

  11. Vibration sensors

    NASA Astrophysics Data System (ADS)

    Gupta, Amita; Singh, Ranvir; Ahmad, Amir; Kumar, Mahesh

    2003-10-01

    Today, vibration sensors with low and medium sensitivities are in great demand. Their applications include robotics, navigation, machine vibration monitoring, isolation of precision equipment & activation of safety systems e.g. airbags in automobiles. Vibration sensors have been developed at SSPL, using silicon micromachining to sense vibrations in a system in the 30 - 200 Hz frequency band. The sensing element in the silicon vibration sensor is a seismic mass suspended by thin silicon hinges mounted on a metallized glass plate forming a parallel plate capacitor. The movement of the seismic mass along the vertical axis is monitored to sense vibrations. This is obtained by measuring the change in capacitance. The movable plate of the parallel plate capacitor is formed by a block connected to a surrounding frame by four cantilever beams located on sides or corners of the seismic mass. This element is fabricated by silicon micromachining. Several sensors in the chip sizes 1.6 cm x 1.6 cm, 1 cm x 1 cm and 0.7 cm x 0.7 cm have been fabricated. Work done on these sensors, techniques used in processing and silicon to glass bonding are presented in the paper. Performance evaluation of these sensors is also discussed.

  12. Random Vibrations

    NASA Technical Reports Server (NTRS)

    Messaro. Semma; Harrison, Phillip

    2010-01-01

    Ares I Zonal Random vibration environments due to acoustic impingement and combustion processes are develop for liftoff, ascent and reentry. Random Vibration test criteria for Ares I Upper Stage pyrotechnic components are developed by enveloping the applicable zonal environments where each component is located. Random vibration tests will be conducted to assure that these components will survive and function appropriately after exposure to the expected vibration environments. Methodology: Random Vibration test criteria for Ares I Upper Stage pyrotechnic components were desired that would envelope all the applicable environments where each component was located. Applicable Ares I Vehicle drawings and design information needed to be assessed to determine the location(s) for each component on the Ares I Upper Stage. Design and test criteria needed to be developed by plotting and enveloping the applicable environments using Microsoft Excel Spreadsheet Software and documenting them in a report Using Microsoft Word Processing Software. Conclusion: Random vibration liftoff, ascent, and green run design & test criteria for the Upper Stage Pyrotechnic Components were developed by using Microsoft Excel to envelope zonal environments applicable to each component. Results were transferred from Excel into a report using Microsoft Word. After the report is reviewed and edited by my mentor it will be submitted for publication as an attachment to a memorandum. Pyrotechnic component designers will extract criteria from my report for incorporation into the design and test specifications for components. Eventually the hardware will be tested to the environments I developed to assure that the components will survive and function appropriately after exposure to the expected vibration environments.

  13. Lowest Vibrational States of Acrylonitrile

    NASA Astrophysics Data System (ADS)

    Kisiel, Zbigniew; Martin-Drumel, Marie-Aline; Pirali, Olivier

    2015-06-01

    Recent studies of the broadband rotational spectrum of acrylonitrile, H_2C=CHC≡N, revealed the presence of multiple resonances between rotational levels in different vibrational states. The resonances affect even the ground state transitions and their analysis allowed determination of vibrational term values for the first three excited states above the ground state and of vibrational energy differences in several polyads above these states. At that time there was no infrared data of sufficient resolution to assess the reliability of the resonance based vibrational energy determinations. We presently report results based on a 40-700 cm-1 high-resolution spectrum of acrylonitrile recorded at the AILES beamline of the SOLEIL synchrotron. This spectrum was reduced by using the AABS packagea, and allowed assignment of vibration-rotation transitions in four fundamentals, five hot bands, and one overtone band. The infrared data and previous measurements made with microwave techniques have been combined into a single global fit encompassing over 31000 measured transitions. Precise vibrational term values have been determined for the eight lowest excited vibrational states. The new results validate the previous estimates from rotational perturbations and are also compared with results of ab~initio anharmonic force field calculations. Z. Kisiel, et al., J. Mol. Spectrosc. 280 134 (2012). A. López, et al., Astron. & Astrophys. 572, A44 Z. Kisiel, et al., J. Mol. Spectrosc. 233 231 (2005).

  14. Vibrational Spectra and Force Constants of Symmetric Tops, IL. The ν3Fundamental of Unstable H3SnCI, H3SnBr, and H3SnI Studied by High Resolution FT Spectroscopy of Monoisotopic Species

    NASA Astrophysics Data System (ADS)

    Bürger, Hans; Betzel, Martina

    1985-10-01

    Fourier Transform far infrared spectra of unstable stannyl chloride, bromide and iodide have been measured in the gas phase with a resolution of 0.04 cm-1. At pressures below 10 mbar, their lifetimes at 0 °C in preconditioned cells were found to be 10-30 min. The v3 fundamentals and hot bands of the series (n + 1)v3 - nv3 have been observed. Rotational J structure has been resolved for monoisotopic samples, and band origins v30, anharmonicity constants x33, ɑ3B and DJ0 values have been determined from the rovibrational analyses. The following v30 values were obtained: H3116Sn35Cl 375.470 (5), H3116Sn37Cl 367.689 (6), H3116Sn79Br 263.566 (5) and H3116SnI 209.759 (6) cm-1.

  15. Analysis of potential helicopter vibration reduction concepts

    NASA Technical Reports Server (NTRS)

    Landgrebe, A. J.; Davis, M. W.

    1985-01-01

    Results of analytical investigations to develop, understand, and evaluate potential helicopter vibration reduction concepts are presented in the following areas: identification of the fundamental sources of vibratory loads, blade design for low vibration, application of design optimization techniques, active higher harmonic control, blade appended aeromechanical devices, and the prediction of vibratory airloads. Primary sources of vibration are identified for a selected four-bladed articulated rotor operating in high speed level flight. The application of analytical design procedures and optimization techniques are shown to have the potential for establishing reduced vibration blade designs through variations in blade mass and stiffness distributions, and chordwise center-of-gravity location.

  16. Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related species.

    PubMed

    Bellili, A; Linguerri, R; Hochlaf, M; Puzzarini, C

    2015-11-14

    In an effort to provide an accurate structural and spectroscopic characterization of acetyl cyanide, its two enolic isomers and the corresponding cationic species, state-of-the-art computational methods, and approaches have been employed. The coupled-cluster theory including single and double excitations together with a perturbative treatment of triples has been used as starting point in composite schemes accounting for extrapolation to the complete basis-set limit as well as core-valence correlation effects to determine highly accurate molecular structures, fundamental vibrational frequencies, and rotational parameters. The available experimental data for acetyl cyanide allowed us to assess the reliability of our computations: structural, energetic, and spectroscopic properties have been obtained with an overall accuracy of about, or better than, 0.001 Å, 2 kcal/mol, 1-10 MHz, and 11 cm(-1) for bond distances, adiabatic ionization potentials, rotational constants, and fundamental vibrational frequencies, respectively. We are therefore confident that the highly accurate spectroscopic data provided herein can be useful for guiding future experimental investigations and/or astronomical observations. PMID:26567669

  17. PREFACE: Vibrations at surfaces Vibrations at surfaces

    NASA Astrophysics Data System (ADS)

    Rahman, Talat S.

    2011-12-01

    Central Florida, Orlando, in March 2010. Several speakers at this meeting were invited to contribute to the special section in this issue. As is clear from the articles in this special section, the phenomenon of vibrations at surfaces continues to be a dynamic field of investigation. In fact, there is a resurgence of effort because the insights provided by surface dynamics are still fundamental to the development of an understanding of the microscopic factors that control surface structure formation, diffusion, reaction and structural stability. Examination of dynamics at surfaces thus complements and supplements the wealth of information that is obtained from real-space techniques such as scanning tunneling microscopy. Vibrational dynamics is, of course, not limited to surfaces. Surfaces are important since they provide immediate deviation from the bulk. They display how lack of symmetry can lead to new structures, new local atomic environments and new types of dynamical modes. Nanoparticles, large molecules and nanostructures of all types, in all kinds of local environments, provide further examples of regions of reduced symmetry and coordination, and hence display characteristic vibrational modes. Given the tremendous advance in the synthesis of a variety of nanostructures whose functionalization would pave the way for nanotechnology, there is even greater need to engage in experimental and theoretical techniques that help extract their vibrational dynamics. Such knowledge would enable a more complete understanding and characterization of these nanoscale systems than would otherwise be the case. The papers presented here provide excellent examples of the kind of information that is revealed by vibrations at surfaces. Vibrations at surface contents Poisoning and non-poisoning oxygen on Cu(410)L Vattuone, V Venugopal, T Kravchuk, M Smerieri, L Savio and M Rocca Modifying protein adsorption by layers of glutathione pre-adsorbed on Au(111)Anne Vallée, Vincent Humblot

  18. Solar astrophysical fundamental parameters

    NASA Astrophysics Data System (ADS)

    Meftah, M.; Irbah, A.; Hauchecorne, A.

    2014-08-01

    The accurate determination of the solar photospheric radius has been an important problem in astronomy for many centuries. From the measurements made by the PICARD spacecraft during the transit of Venus in 2012, we obtained a solar radius of 696,156±145 kilometres. This value is consistent with recent measurements carried out atmosphere. This observation leads us to propose a change of the canonical value obtained by Arthur Auwers in 1891. An accurate value for total solar irradiance (TSI) is crucial for the Sun-Earth connection, and represents another solar astrophysical fundamental parameter. Based on measurements collected from different space instruments over the past 35 years, the absolute value of the TSI, representative of a quiet Sun, has gradually decreased from 1,371W.m-2 in 1978 to around 1,362W.m-2 in 2013, mainly due to the radiometers calibration differences. Based on the PICARD data and in agreement with Total Irradiance Monitor measurements, we predicted the TSI input at the top of the Earth's atmosphere at a distance of one astronomical unit (149,597,870 kilometres) from the Sun to be 1,362±2.4W.m-2, which may be proposed as a reference value. To conclude, from the measurements made by the PICARD spacecraft, we obtained a solar photospheric equator-to-pole radius difference value of 5.9±0.5 kilometres. This value is consistent with measurements made by different space instruments, and can be given as a reference value.

  19. Vibration analyzer

    NASA Technical Reports Server (NTRS)

    Bozeman, Richard J., Jr. (Inventor)

    1990-01-01

    The invention relates to monitoring circuitry for the real time detection of vibrations of a predetermined frequency and which are greater than a predetermined magnitude. The circuitry produces an instability signal in response to such detection. The circuitry is particularly adapted for detecting instabilities in rocket thrusters, but may find application with other machines such as expensive rotating machinery, or turbines. The monitoring circuitry identifies when vibration signals are present having a predetermined frequency of a multi-frequency vibration signal which has an RMS energy level greater than a predetermined magnitude. It generates an instability signal only if such a vibration signal is identified. The circuitry includes a delay circuit which responds with an alarm signal only if the instability signal continues for a predetermined time period. When used with a rocket thruster, the alarm signal may be used to cut off the thruster if such thruster is being used in flight. If the circuitry is monitoring tests of the thruster, it generates signals to change the thruster operation, for example, from pulse mode to continuous firing to determine if the instability of the thruster is sustained once it is detected.

  20. Design Methodology of Micro Vibration Energy Harvesters

    NASA Astrophysics Data System (ADS)

    Tanaka, Shuji

    Recently, micro vibration energy harvesters are attracting much attention for wireless sensor applications. To answer the power requirement of practical applications, the design methodology is important. This paper first reviews the fundamental theory of vibration energy harvesting, and then discusses how to design a micro vibration energy harvester at a concept level. For the micro vibration energy harvesters, independent design parameters at the top level are only the mass and stroke of a seismic mass and quality factor, while the frequency and acceleration of vibration input are given parameters determined by the application. The key design point is simply to make the mass and stroke of the seismic mass as large as possible within the available device size. Some case studies based on the theory are also presented. This paper provides a guideline for the development of the micro vibration energy harvesters.

  1. Coupling between plate vibration and acoustic radiation

    NASA Technical Reports Server (NTRS)

    Frendi, Abdelkader; Maestrello, Lucio; Bayliss, Alvin

    1992-01-01

    A detailed numerical investigation of the coupling between the vibration of a flexible plate and the acoustic radiation is performed. The nonlinear Euler equations are used to describe the acoustic fluid while the nonlinear plate equation is used to describe the plate vibration. Linear, nonlinear, and quasi-periodic or chaotic vibrations and the resultant acoustic radiation are analyzed. We find that for the linear plate response, acoustic coupling is negligible. However, for the nonlinear and chaotic responses, acoustic coupling has a significant effect on the vibration level as the loading increases. The radiated pressure from a plate undergoing nonlinear or chaotic vibrations is found to propagate nonlinearly into the far-field. However, the nonlinearity due to wave propagation is much weaker than that due to the plate vibrations. As the acoustic wave propagates into the far-field, the relative difference in level between the fundamental and its harmonics and subharmonics decreases with distance.

  2. Chaotic vortex induced vibrations

    SciTech Connect

    Zhao, J.; Sheridan, J.; Leontini, J. S.; Lo Jacono, D.

    2014-12-15

    This study investigates the nature of the dynamic response of an elastically mounted cylinder immersed in a free stream. A novel method is utilized, where the motion of the body during a free vibration experiment is accurately recorded, and then a second experiment is conducted where the cylinder is externally forced to follow this recorded trajectory. Generally, the flow response during both experiments is identical. However, particular regimes exist where the flow response is significantly different. This is taken as evidence of chaos in these regimes.

  3. A highly accurate interatomic potential for argon

    NASA Astrophysics Data System (ADS)

    Aziz, Ronald A.

    1993-09-01

    A modified potential based on the individually damped model of Douketis, Scoles, Marchetti, Zen, and Thakkar [J. Chem. Phys. 76, 3057 (1982)] is presented which fits, within experimental error, the accurate ultraviolet (UV) vibration-rotation spectrum of argon determined by UV laser absorption spectroscopy by Herman, LaRocque, and Stoicheff [J. Chem. Phys. 89, 4535 (1988)]. Other literature potentials fail to do so. The potential also is shown to predict a large number of other properties and is probably the most accurate characterization of the argon interaction constructed to date.

  4. Testing Our Fundamental Assumptions

    NASA Astrophysics Data System (ADS)

    Kohler, Susanna

    2016-06-01

    fundamental assumptions.A recent focus set in the Astrophysical Journal Letters, titled Focus on Exploring Fundamental Physics with Extragalactic Transients, consists of multiple published studies doing just that.Testing General RelativitySeveral of the articles focus on the 4th point above. By assuming that the delay in photon arrival times is only due to the gravitational potential of the Milky Way, these studies set constraints on the deviation of our galaxys gravitational potential from what GR would predict. The study by He Gao et al. uses the different photon arrival times from gamma-ray bursts to set constraints at eVGeV energies, and the study by Jun-Jie Wei et al. complements this by setting constraints at keV-TeV energies using photons from high-energy blazar emission.Photons or neutrinos from different extragalactic transients each set different upper limits on delta gamma, the post-Newtonian parameter, vs. particle energy or frequency. This is a test of Einsteins equivalence principle: if the principle is correct, delta gamma would be exactly zero, meaning that photons of different energies move at the same velocity through a vacuum. [Tingay Kaplan 2016]S.J. Tingay D.L. Kaplan make the case that measuring the time delay of photons from fast radio bursts (FRBs; transient radio pulses that last only a few milliseconds) will provide even tighter constraints if we are able to accurately determine distances to these FRBs.And Adi Musser argues that the large-scale structure of the universe plays an even greater role than the Milky Way gravitational potential, allowing for even stricter testing of Einsteins equivalence principle.The ever-narrower constraints from these studies all support GR as a correct set of rules through which to interpret our universe.Other Tests of Fundamental PhysicsIn addition to the above tests, Xue-Feng Wu et al. show that FRBs can be used to provide severe constraints on the rest mass of the photon, and S. Croft et al. even touches on what we

  5. Determination of Young’s modulus by studying the flexural vibrations of a bar: experimental and theoretical approaches

    NASA Astrophysics Data System (ADS)

    Pradhan, R.; Dhara, A. K.; Panchadhyayee, P.; Syam, D.

    2016-01-01

    An experimental method has been devised to study the flexural vibrations of a bar to accurately determine the Young’s modulus of its material. The vibrations are maintained electrically with the help of tiny magnets glued at the free end of the bar. The distinctive element in the present work is the determination of higher resonant frequencies with notable accuracy along with the fundamental. The actual values of the resonant frequencies in zero magnet-mass condition are obtained from the extrapolated plots of the observed resonant frequencies versus the mass of the magnet. A theoretical model is also developed for the fundamental mode based upon which numerical results are obtained and found to be in conformity with these experimental findings.

  6. Fourth-Order Vibrational Transition State Theory and Chemical Kinetics

    NASA Astrophysics Data System (ADS)

    Stanton, John F.; Matthews, Devin A.; Gong, Justin Z.

    2015-06-01

    Second-order vibrational perturbation theory (VPT2) is an enormously successful and well-established theory for treating anharmonic effects on the vibrational levels of semi-rigid molecules. Partially as a consequence of the fact that the theory is exact for the Morse potential (which provides an appropriate qualitative model for stretching anharmonicity), VPT2 calculations for such systems with appropriate ab initio potential functions tend to give fundamental and overtone levels that fall within a handful of wavenumbers of experimentally measured positions. As a consequence, the next non-vanishing level of perturbation theory -- VPT4 -- offers only slight improvements over VPT2 and is not practical for most calculations since it requires information about force constants up through sextic. However, VPT4 (as well as VPT2) can be used for other applications such as the next vibrational correction to rotational constants (the ``gammas'') and other spectroscopic parameters. In addition, the marriage of VPT with the semi-classical transition state theory of Miller (SCTST) has recently proven to be a powerful and accurate treatment for chemical kinetics. In this talk, VPT4-based SCTST tunneling probabilities and cumulative reaction probabilities are give for the first time for selected low-dimensional model systems. The prospects for VPT4, both practical and intrinsic, will also be discussed.

  7. Vibration dampener for dampening vibration of a tubular member

    DOEpatents

    Obermeyer, Franklin D.; Middlebrooks, Willis B.; DeMario, Edmund E.

    1994-01-01

    Vibration dampener for dampening vibration of a tubular member, such as an instrumentation tube of the type found in nuclear reactor pressure vessels. The instrumentation tube is received in an outer tubular member, such as a guide thimble tube. The vibration dampener comprises an annular sleeve which is attachable to the inside surface of the guide thimble tube and which is sized to surround the instrumentation tube. Dimples are attached to the interior wall of the sleeve for radially supporting the instrumentation tube. The wall of the sleeve has a flexible spring member, which is formed from the wall, disposed opposite the dimples for biasing the instrumentation tube into abutment with the dimples. Flow-induced vibration of the instrumentation tube will cause it to move out of contact with the dimples and further engage the spring member, which will flex a predetermined amount and exert a reactive force against the instrumentation tube to restrain its movement. The amount by which the spring member will flex is less than the unrestrained amplitude of vibration of the instrumentation tube. The reactive force exerted against the instrumentation tube will be sufficient to return it to its original axial position within the thimble tube. In this manner, vibration of the instrumentation tube is dampened so that in-core physics measurements are accurate and so that the instrumentation tube will not wear against the inside surface of the guide thimble tube.

  8. Vibration dampener for dampening vibration of a tubular member

    DOEpatents

    Obermeyer, F.D.; Middlebrooks, W.B.; DeMario, E.E.

    1994-10-18

    Vibration dampener for dampening vibration of a tubular member, such as an instrumentation tube of the type found in nuclear reactor pressure vessels is disclosed. The instrumentation tube is received in an outer tubular member, such as a guide thimble tube. The vibration dampener comprises an annular sleeve which is attachable to the inside surface of the guide thimble tube and which is sized to surround the instrumentation tube. Dimples are attached to the interior wall of the sleeve for radially supporting the instrumentation tube. The wall of the sleeve has a flexible spring member, which is formed from the wall, disposed opposite the dimples for biasing the instrumentation tube into abutment with the dimples. Flow-induced vibration of the instrumentation tube will cause it to move out of contact with the dimples and further engage the spring member, which will flex a predetermined amount and exert a reactive force against the instrumentation tube to restrain its movement. The amount by which the spring member will flex is less than the unrestrained amplitude of vibration of the instrumentation tube. The reactive force exerted against the instrumentation tube will be sufficient to return it to its original axial position within the thimble tube. In this manner, vibration of the instrumentation tube is dampened so that in-core physics measurements are accurate and so that the instrumentation tube will not wear against the inside surface of the guide thimble tube. 14 figs.

  9. Accurate ab initio Quartic Force Fields of Cyclic and Bent HC2N Isomers

    NASA Technical Reports Server (NTRS)

    Inostroza, Natalia; Huang, Xinchuan; Lee, Timothy J.

    2012-01-01

    Highly correlated ab initio quartic force field (QFFs) are used to calculate the equilibrium structures and predict the spectroscopic parameters of three HC2N isomers. Specifically, the ground state quasilinear triplet and the lowest cyclic and bent singlet isomers are included in the present study. Extensive treatment of correlation effects were included using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, denoted CCSD(T). Dunning s correlation-consistent basis sets cc-pVXZ, X=3,4,5, were used, and a three-point formula for extrapolation to the one-particle basis set limit was used. Core-correlation and scalar relativistic corrections were also included to yield highly accurate QFFs. The QFFs were used together with second-order perturbation theory (with proper treatment of Fermi resonances) and variational methods to solve the nuclear Schr dinger equation. The quasilinear nature of the triplet isomer is problematic, and it is concluded that a QFF is not adequate to describe properly all of the fundamental vibrational frequencies and spectroscopic constants (though some constants not dependent on the bending motion are well reproduced by perturbation theory). On the other hand, this procedure (a QFF together with either perturbation theory or variational methods) leads to highly accurate fundamental vibrational frequencies and spectroscopic constants for the cyclic and bent singlet isomers of HC2N. All three isomers possess significant dipole moments, 3.05D, 3.06D, and 1.71D, for the quasilinear triplet, the cyclic singlet, and the bent singlet isomers, respectively. It is concluded that the spectroscopic constants determined for the cyclic and bent singlet isomers are the most accurate available, and it is hoped that these will be useful in the interpretation of high-resolution astronomical observations or laboratory experiments.

  10. Good Vibrations

    NASA Technical Reports Server (NTRS)

    2001-01-01

    A Small Business Innovation Research (SBIR) sponsorship from NASA's Dryden Flight Research Center, assisted MetroLaser, of Irvine, California, in the development of a self-aligned laser vibrometer system. VibroMet, capable of measuring surface vibrations in a variety of industries, provides information on the structural integrity and acoustical characteristics of manufactured products. This low-cost, easy-to-use sensor performs vibration measurement from distances of up to three meters without the need for adjustment. The laser beam is simply pointed at the target and the system then uses a compact laser diode to illuminate the surface and to subsequently analyze the reflected light. The motion of the surface results in a Doppler shift that is measured with very high precision. VibroMet is considered one of the many behind-the-scenes tools that can be relied on to assure the quality, reliability and safety of everything from airplane panels to disk brakes

  11. Combustion Fundamentals Research

    NASA Technical Reports Server (NTRS)

    1983-01-01

    Increased emphasis is placed on fundamental and generic research at Lewis Research Center with less systems development efforts. This is especially true in combustion research, where the study of combustion fundamentals has grown significantly in order to better address the perceived long term technical needs of the aerospace industry. The main thrusts for this combustion fundamentals program area are as follows: analytical models of combustion processes, model verification experiments, fundamental combustion experiments, and advanced numeric techniques.

  12. Exchange Rates and Fundamentals.

    ERIC Educational Resources Information Center

    Engel, Charles; West, Kenneth D.

    2005-01-01

    We show analytically that in a rational expectations present-value model, an asset price manifests near-random walk behavior if fundamentals are I (1) and the factor for discounting future fundamentals is near one. We argue that this result helps explain the well-known puzzle that fundamental variables such as relative money supplies, outputs,…

  13. Ultrasonic plastic welding using fundamental and higher resonance frequencies.

    PubMed

    Tsujino, Jiromaru; Hongoh, Misugi; Tanaka, Ryoko; Onoguchi, Rie; Ueoka, Tetsugi

    2002-05-01

    Ultrasonic plastic welding using fundamental and higher resonance frequency vibrations simultaneously was studied. Using higher frequency, welding characteristics is improved due to the larger vibration loss of plastic materials. The 26 kHz welding tip vibrates in maximum velocity of over 4.5 m/s (peak-to-zero value) under a fundamental resonance frequency and there are several higher resonance frequencies up to 95 kHz whose vibration velocities are over one-third that of the fundamental frequency. Welding characteristics of 1.0-mm-thick polypropylene sheets are measured in the cases the vibration system are driven under combined driving voltages of fundamental and higher resonance frequencies. Welded area increases as number of driven higher frequencies increases. The welded area by three frequencies is about three to four times that of the case where only the fundamental frequency is driven. The welding characteristics of ultrasonic plastic welding are improved significantly by driving higher resonance frequencies simultaneously. PMID:12159969

  14. Testing Our Fundamental Assumptions

    NASA Astrophysics Data System (ADS)

    Kohler, Susanna

    2016-06-01

    fundamental assumptions.A recent focus set in the Astrophysical Journal Letters, titled Focus on Exploring Fundamental Physics with Extragalactic Transients, consists of multiple published studies doing just that.Testing General RelativitySeveral of the articles focus on the 4th point above. By assuming that the delay in photon arrival times is only due to the gravitational potential of the Milky Way, these studies set constraints on the deviation of our galaxys gravitational potential from what GR would predict. The study by He Gao et al. uses the different photon arrival times from gamma-ray bursts to set constraints at eVGeV energies, and the study by Jun-Jie Wei et al. complements this by setting constraints at keV-TeV energies using photons from high-energy blazar emission.Photons or neutrinos from different extragalactic transients each set different upper limits on delta gamma, the post-Newtonian parameter, vs. particle energy or frequency. This is a test of Einsteins equivalence principle: if the principle is correct, delta gamma would be exactly zero, meaning that photons of different energies move at the same velocity through a vacuum. [Tingay Kaplan 2016]S.J. Tingay D.L. Kaplan make the case that measuring the time delay of photons from fast radio bursts (FRBs; transient radio pulses that last only a few milliseconds) will provide even tighter constraints if we are able to accurately determine distances to these FRBs.And Adi Musser argues that the large-scale structure of the universe plays an even greater role than the Milky Way gravitational potential, allowing for even stricter testing of Einsteins equivalence principle.The ever-narrower constraints from these studies all support GR as a correct set of rules through which to interpret our universe.Other Tests of Fundamental PhysicsIn addition to the above tests, Xue-Feng Wu et al. show that FRBs can be used to provide severe constraints on the rest mass of the photon, and S. Croft et al. even touches on what we

  15. Vibrational spectra of fluorohafnate glass

    NASA Astrophysics Data System (ADS)

    Bendow, Bernard; Drexhage, Martin G.; Banerjee, Pranab K.; Goltman, John; Mitra, Shashanka S.; Moynihan, Cornelius T.

    1981-02-01

    We report the first detailed measurements of fundamental vibrational spectra in fluorohafnate glass. The Raman spectrum is dominated by a single relatively broad peak in the vicinity of 570-590 cm -1 attributed to Hf-F stretching modes, while the infrared spectrum displays two prominent broad peaks. The location of the high frequency peaks is shown to be consistent with the observed position of the infrared absorption edge.

  16. The trans-HOCO radical: Quartic force fields, vibrational frequencies, and spectroscopic constants

    NASA Astrophysics Data System (ADS)

    Fortenberry, Ryan C.; Huang, Xinchuan; Francisco, Joseph S.; Crawford, T. Daniel; Lee, Timothy J.

    2011-10-01

    In the search for a full mechanism creating CO2 from OH + CO, it has been suggested that creation of the hydroxyformyl or HOCO radical may be a necessary step. This reaction and its transient intermediate may also be responsible for the regeneration of CO2 in such high quantities in the atmosphere of Mars. Past spectroscopic observations of this radical have been limited and a full gas phase set of the fundamental vibrational frequencies of the HOCO radical has not been reported. Using established, highly accurate quantum chemical coupled cluster techniques and quartic force fields, we are able to compute all six fundamental vibrational frequencies and other spectroscopic constants for trans-HOCO in the gas phase. These methods have yielded rotational constants that are within 0.01 cm-1 for A0 and 10-4 cm-1 for B0 and C0 compared with experiment as well as fundamental vibrational frequencies within 4 cm-1 of the known gas phase experimental ν1 and ν2 modes. Such results lead us to conclude that our prediction of the other four fundamental modes of trans-HOCO are also quite reliable for comparison to future experimental observation, though the discrepancy for the torsional mode may be larger since it is fairly anharmonic. With the upcoming European Space Agency/NASA ExoMars Trace Gas Orbiter, these data may help to establish whether HOCO is present in the Martian sky and what role it may play in the retention of a CO2-rich atmosphere. Furthermore, these data may also help to clear up questions built around the fundamental chemical process of how exactly the OH + CO reaction progresses.

  17. Monitoring Bearing Vibrations For Signs Of Damage

    NASA Technical Reports Server (NTRS)

    Martinez, Carol L.

    1991-01-01

    Real-time spectral analysis of vibrations being developed for use in monitoring conditions of critical bearings in rotating machinery. Underlying concept simple and fairly well established: appearance and growth of vibrations at frequencies associated with rotations of various parts of bearing system indicate wear, damage, and imperfections of manufacture. Frequencies include fundamental and harmonics of frequency of rotation of ball cage, frequency of passage of balls, and frequency of rotation of shaft.

  18. Precision laser spectroscopy in fundamental studies

    NASA Astrophysics Data System (ADS)

    Kolachevsky, N. N.; Khabarova, K. Yu

    2014-12-01

    The role of precision spectroscopic measurements in the development of fundamental theories is discussed, with particular emphasis on the hydrogen atom, the simplest stable atomic system amenable to the accurate calculation of energy levels from quantum electrodynamics. Research areas that greatly benefited from the participation of the Lebedev Physical Institute are reviewed, including the violation of fundamental symmetries, the stability of the fine-structure constant α, and sensitive tests of quantum electrodynamics.

  19. Diagrammatic Vibrational Coupled-Cluster

    NASA Astrophysics Data System (ADS)

    Faucheaux, Jacob A.; Hirata, So

    2015-06-01

    A diagrammatic vibrational coupled-cluster method for calculation of zero-point energies and an equation-of-motion coupled-cluster method for calculation of anharmonic vibrational frequencies are developed. The methods, which we refer to as XVCC and EOM-XVCC respectively, rely on the size-extensive vibrational self-consistient field (XVSCF) method for reference wave functions. The methods retain the efficiency advantages of XVSCF making them suitable for applications to large molecules and solids, while they are numerically shown to accurately predict zero-point energies and frequencies of small molecules as well. In particular, EOM-XVCC is shown to perform well for modes which undergo Fermi resonance where traditional perturbative methods fail. Rules for the systematic generation and interpretation of the XVCC and EOM-XVCC diagrams to any order are presented.

  20. Modular Wideband Active Vibration Absorber

    NASA Technical Reports Server (NTRS)

    Smith, David R.; Zewari, Wahid; Lee, Kenneth Y.

    1999-01-01

    A comparison of space experiments with previous missions shows a common theme. Some of the recent experiments are based on the scientific fundamentals of instruments of prior years. However, the main distinguishing characteristic is the embodiment of advances in engineering and manufacturing in order to extract clearer and sharper images and extend the limits of measurement. One area of importance to future missions is providing vibration free observation platforms at acceptable costs. It has been shown by researchers that vibration problems cannot be eliminated by passive isolation techniques alone. Therefore, various organizations have conducted research in the area of combining active and passive vibration control techniques. The essence of this paper is to present progress in what is believed to be a new concept in this arena. It is based on the notion that if one active element in a vibration transmission path can provide a reasonable vibration attenuation, two active elements in series may provide more control options and better results. The paper presents the functions of a modular split shaft linear actuator developed by NASA's Goddard Space Flight Center and University of Massachusetts Lowell. It discusses some of the control possibilities facilitated by the device. Some preliminary findings and problems are also discussed.

  1. Experimental characterization of a nonlinear vibration absorber using free vibration

    NASA Astrophysics Data System (ADS)

    Tang, Bin; Brennan, M. J.; Gatti, G.; Ferguson, N. S.

    2016-04-01

    Knowledge of the nonlinear characteristics of a vibration absorber is important if its performance is to be predicted accurately when connected to a host structure. This can be achieved theoretically, but experimental validation is necessary to verify the modelling procedure and assumptions. This paper describes the characterization of such an absorber using a novel experimental procedure. The estimation method is based on a free vibration test, which is appropriate for a lightly damped device. The nonlinear absorber is attached to a shaker which is operated such that the shaker works in its mass-controlled regime, which means that the shaker dynamics, which are also included in the measurement, are considerably simplified, which facilitates a simple estimation of the absorber properties. From the free vibration time history, the instantaneous amplitude and instantaneous damped natural frequency are estimated using the Hilbert transform. The stiffness and damping of the nonlinear vibration absorber are then estimated from these quantities. The results are compared with an analytical solution for the free vibration of the nonlinear system with cubic stiffness and viscous damping, which is also derived in the paper using an alternative approach to the conventional perturbation methods. To further verify the approach, the results are compared with a method in which the internal forces are balanced at each measured instant in time.

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

    SciTech Connect

    Puzzarini, Cristina; Ali, Ashraf; Biczysko, Malgorzata; Barone, Vincenzo

    2014-09-10

    An accurate spectroscopic characterization of protonated oxirane has been carried out by means of state-of-the-art computational methods and approaches. The calculated spectroscopic parameters from our recent computational investigation of oxirane together with the corresponding experimental data available were used to assess the accuracy of our predicted rotational and IR spectra of protonated oxirane. We found an accuracy of about 10 cm{sup –1} for vibrational transitions (fundamentals as well as overtones and combination bands) and, in relative terms, of 0.1% for rotational transitions. We are therefore confident that the spectroscopic data provided herein are a valuable support for the detection of protonated oxirane not only in Titan's atmosphere but also in the interstellar medium.

  3. Reliable Spectroscopic Constants for CCH-, NH2- and Their Isotopomers from an Accurate Potential Energy Function

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.; Schwenke, David W.; Chaban, Galina M.

    2005-01-01

    Accurate quartic force fields have been determined for the CCH- and NH2- molecular anions using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T). Very large one-particle basis sets have been used including diffuse functions and up through g-type functions. Correlation of the nitrogen and carbon core electrons has been included, as well as other "small" effects, such as the diagonal Born-Oppenheimer correction, and basis set extrapolation, and corrections for higher-order correlation effects and scalar relativistic effects. Fundamental vibrational frequencies have been computed using standard second-order perturbation theory as well as variational methods. Comparison with the available experimental data is presented and discussed. The implications of our research for the astronomical observation of molecular anions will be discussed.

  4. ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN’S ATMOSPHERE

    PubMed Central

    Puzzarini, Cristina; Ali, Ashraf; Biczysko, Malgorzata; Barone, Vincenzo

    2015-01-01

    An accurate spectroscopic characterization of protonated oxirane has been carried out by means of state-of-the-art computational methods and approaches. The calculated spectroscopic parameters from our recent computational investigation of oxirane together with the corresponding experimental data available were used to assess the accuracy of our predicted rotational and IR spectra of protonated oxirane. We found an accuracy of about 10 cm−1 for vibrational transitions (fundamentals as well as overtones and combination bands) and, in relative terms, of 0.1% for rotational transitions. We are therefore confident that the spectroscopic data provided herein are a valuable support for the detection of protonated oxirane not only in Titan’s atmosphere but also in the interstellar medium. PMID:26543241

  5. Vibrational Cooling in A Cold Ion Trap: Vibrationally Resolved Photoelectron Spectroscopy of Cold C60- Anions

    SciTech Connect

    Wang, Xue B.; Woo, Hin-koon; Wang, Lai S.

    2005-08-01

    We demonstrate vibrational cooling of anions via collisions with a background gas in an ion trap attached to a cryogenically controlled cold head (10 ? 400 K). Photoelectron spectra of vibrationally cold C60- anions, produced by electrospray ionization and cooled in the cold ion trap, have been obtained. Relative to spectra taken at room temperature, vibrational hot bands are completely eliminated, yielding well resolved vibrational structures and a more accurate electron affinity for neutral C60. The electron affinity of C60 is measured to be 2.683 ? 0.008 eV. The cold spectra reveal complicated vibrational structures for the transition to the C60 ground state due to the Jahn-Teller effect in the ground state of C60-. Vibrational excitations in the two Ag modes and eight Hg modes are observed, providing ideal data to assess the vibronic couplings in C60-.

  6. Fundamental Physical Constants

    National Institute of Standards and Technology Data Gateway

    SRD 121 CODATA Fundamental Physical Constants (Web, free access)   This site, developed in the Physics Laboratory at NIST, addresses three topics: fundamental physical constants, the International System of Units (SI), which is the modern metric system, and expressing the uncertainty of measurement results.

  7. Vibrational relaxation of anharmonic oscillators in expanding flows

    NASA Technical Reports Server (NTRS)

    Ruffin, Stephen M.; Park, Chul

    1992-01-01

    Although the Landau-Teller vibrational model accurately predicts vibrational excitation process in post-shock and compressing flows, it under-predicts the rate of de-excitation in cooling and expanding flows. In the present paper, detailed calculations of the vibrational relaxation process of N2 and CO in cooling flows are conducted. A coupled set of vibrational transition rate equations and quasi-one-dimensional fluid dynamic equations is solved. Multiple quantum level transition rates are computed using SSH theory. The SSH transition rate results are compared with available experimental data and other theoretical models. Vibration-vibration exchange collisions are responsible for some vibrational relaxation acceleration in situations of high vibrational temperature and low translational temperature. The present results support the relaxation mechanisms proposed by Bray and by Treanor Rich and Rehm.

  8. Vibrational spectra and molecular structure of chiral and racemic 4-phenyl-1,3-oxazolidin-2-one by density functional theory and ab initio Hartree-Fock calculations

    NASA Astrophysics Data System (ADS)

    Atalay, Y.; Ucun, F.; Avcı, D.; Başoğlu, A.

    2006-06-01

    The vibrational frequencies and molecular geometry of (R)- and (rac)-4-phenly-1,3-oxazolidin-2-one (4-POO) in the ground state have been calculated using the Hartree-Fock and density functional method (B3LYP) with 6-31G(d) basis set. The optimized geometric bond lengths are described better by HF while bond angles are reproduced more accurately by DFT (B3LYP). Comparison of the observed fundamental vibrational frequencies of (R)-POO and (rac)-4-POO and 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.

  9. Grading More Accurately

    ERIC Educational Resources Information Center

    Rom, Mark Carl

    2011-01-01

    Grades matter. College grading systems, however, are often ad hoc and prone to mistakes. This essay focuses on one factor that contributes to high-quality grading systems: grading accuracy (or "efficiency"). I proceed in several steps. First, I discuss the elements of "efficient" (i.e., accurate) grading. Next, I present analytical results…

  10. Vibrational isotope shifts in hexafluoride molecules

    NASA Astrophysics Data System (ADS)

    McDowell, Robin S.

    Central-atom isotope frequency shifts for the v3 stretching fundamentals of octahedral hexafluorides are reviewed. Accurate shifts have been measured for the hexafluorides of S, Se, Mo, Te, W and U, and can be calculated from force fields for those of Rh, Ir, Pt, Np and Pu. A theoretical treatment of the relation between the vibrational frequency v3 and the central-atom mass m establishes the parametric dependence of the isotope shift Δ v3. This yields a semi-empirical formula Δ v3(cm -1amu -1) = -4.20 v3m-1.75, with v3 in cm -1 and m in amu. Frequency shifts calculated from this formula agree with measured shifts generally to within 5%, and it promises to be useful in estimating such shifts for Jahn—Teller hexafluorides and for hexafluoride ions. The relative precision of isotope frequency shifts and Coriolis constants in constraining the general quadratic force fields of XF 6 molecules has also been considered. For a given precision in measuring frequency shifts, Δ v3 is more effective than Δ v4, by the ratio v3/ v4, for determining the off-diagonal symmetry force constant F34. F34 is about equally well constrained by the Coriolis constants for all molecules, but the frequency shifts become much less effective for this purpose as the central-atom mass increases.

  11. Fundamental issues on electromagnetic fields (EMF).

    PubMed

    Novini, A

    1993-01-01

    This paper will examine the fundamental principals of Electromagnetic Field Radiation. The discussion will include: The basic physical characteristics of magnetic and electric fields, the numerous sources of EMF in our everyday lives, ways to detect and measure EMF accurately, what to look for in EMF instruments, and the issues and misconceptions on shielding and exposure reduction. PMID:8098895

  12. Noncontact Electromagnetic Vibration Source

    NASA Technical Reports Server (NTRS)

    Namkung, Min; Fulton, James P.; Wincheski, Buzz A.

    1994-01-01

    Metal aircraft skins scanned rapidly in vibration tests. Relatively simple combination of permanent magnets and electromagnet serves as noncontact vibration source for nondestructive testing of metal aircraft skins. In test, source excites vibrations, and vibration waveforms measured, then analyzed for changes in resonances signifying cracks and other flaws.

  13. Accurate monotone cubic interpolation

    NASA Technical Reports Server (NTRS)

    Huynh, Hung T.

    1991-01-01

    Monotone piecewise cubic interpolants are simple and effective. They are generally third-order accurate, except near strict local extrema where accuracy degenerates to second-order due to the monotonicity constraint. Algorithms for piecewise cubic interpolants, which preserve monotonicity as well as uniform third and fourth-order accuracy are presented. The gain of accuracy is obtained by relaxing the monotonicity constraint in a geometric framework in which the median function plays a crucial role.

  14. Accurate Finite Difference Algorithms

    NASA Technical Reports Server (NTRS)

    Goodrich, John W.

    1996-01-01

    Two families of finite difference algorithms for computational aeroacoustics are presented and compared. All of the algorithms are single step explicit methods, they have the same order of accuracy in both space and time, with examples up to eleventh order, and they have multidimensional extensions. One of the algorithm families has spectral like high resolution. Propagation with high order and high resolution algorithms can produce accurate results after O(10(exp 6)) periods of propagation with eight grid points per wavelength.

  15. Flow-induced vibration

    SciTech Connect

    Blevins, R.D.

    1990-01-01

    This book reports on dimensional analysis; ideal fluid models; vortex-induced vibration; galloping and flutter; instability of tube and cylinder arrays; vibrations induced by oscillating flow; vibration induced by turbulence and sound; damping of structures; sound induced by vortex shedding; vibrations of a pipe containing a fluid flow; indices. It covers the analysis of the vibrations of structures exposed to fluid flows; explores applications for offshore platforms and piping; wind-induced vibration of buildings, bridges, and towers; and acoustic and mechanical vibration of heat exchangers, power lines, and process ducting.

  16. The vibration-rotation spectrum of DCP . The analysis of the fundamental bands ν1 and ν2, of the overtone band 2ν1, of the summation band ν1 + 2ν3, and of the difference band ν1 - ν2

    NASA Astrophysics Data System (ADS)

    Lavigne, Jacques; Pépin, Claude; Cabana, Aldée

    1983-05-01

    The vibration-rotation bands ν1, ν2, ν1 - ν2, ν1 + 2 ν3, and 2 ν1 have been recorded and analyzed. A simultaneous fit of 395 transitions, including those previously known, was made to obtain improved spectroscopic constant for D 12CP in 6 different vibrational states.

  17. Monte Carlo fundamentals

    SciTech Connect

    Brown, F.B.; Sutton, T.M.

    1996-02-01

    This report is composed of the lecture notes from the first half of a 32-hour graduate-level course on Monte Carlo methods offered at KAPL. These notes, prepared by two of the principle developers of KAPL`s RACER Monte Carlo code, cover the fundamental theory, concepts, and practices for Monte Carlo analysis. In particular, a thorough grounding in the basic fundamentals of Monte Carlo methods is presented, including random number generation, random sampling, the Monte Carlo approach to solving transport problems, computational geometry, collision physics, tallies, and eigenvalue calculations. Furthermore, modern computational algorithms for vector and parallel approaches to Monte Carlo calculations are covered in detail, including fundamental parallel and vector concepts, the event-based algorithm, master/slave schemes, parallel scaling laws, and portability issues.

  18. THE POSSIBLE INTERSTELLAR ANION CH{sub 2}CN{sup -}: SPECTROSCOPIC CONSTANTS, VIBRATIONAL FREQUENCIES, AND OTHER CONSIDERATIONS

    SciTech Connect

    Fortenberry, Ryan C.; Lee, Timothy J.; Crawford, T. Daniel E-mail: Timothy.J.Lee@nasa.gov

    2013-01-10

    The A {sup 1}B{sub 1} Leftwards-Open-Headed-Arrow X-tilde{sup 1}A' excitation into the dipole-bound state of the cyanomethyl anion (CH{sub 2}CN{sup -}) has been hypothesized as the carrier for one diffuse interstellar band. However, this particular molecular system has not been detected in the interstellar medium even though the related cyanomethyl radical and the isoelectronic ketenimine molecule have been found. In this study, we are employing the use of proven quartic force fields and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for X-tilde{sup 1} A' CH{sub 2}CN{sup -} in order to assist in laboratory studies and astronomical observations.

  19. Fundamentals of fluid lubrication

    NASA Technical Reports Server (NTRS)

    Hamrock, Bernard J.

    1991-01-01

    The aim is to coordinate the topics of design, engineering dynamics, and fluid dynamics in order to aid researchers in the area of fluid film lubrication. The lubrication principles that are covered can serve as a basis for the engineering design of machine elements. The fundamentals of fluid film lubrication are presented clearly so that students that use the book will have confidence in their ability to apply these principles to a wide range of lubrication situations. Some guidance on applying these fundamentals to the solution of engineering problems is also provided.

  20. Fundamentals of fluid sealing

    NASA Technical Reports Server (NTRS)

    Zuk, J.

    1976-01-01

    The fundamentals of fluid sealing, including seal operating regimes, are discussed and the general fluid-flow equations for fluid sealing are developed. Seal performance parameters such as leakage and power loss are presented. Included in the discussion are the effects of geometry, surface deformations, rotation, and both laminar and turbulent flows. The concept of pressure balancing is presented, as are differences between liquid and gas sealing. Mechanisms of seal surface separation, fundamental friction and wear concepts applicable to seals, seal materials, and pressure-velocity (PV) criteria are discussed.

  1. IR spectroscopic study of hydroxyl groups of molecular sieves in the fundamental and combination tone regions

    NASA Astrophysics Data System (ADS)

    Löffler, E.; Zscherpel, U.; Peuker, Ch.; Staudte, B.

    1993-03-01

    The fundamental and combination vibrations of hydroxyl groups in zeolites (Y, ZSM-5) and silicoaluminophosphates (SAPO-5, -17, -34) are investigated. The influence of adsorbed molecules (C 6F 6, n-hexane) on the combination vibrations is also studied. Finally, remarks on quantitative evaluation of DRIFT spectra of NaHZSM-5 containing different amounts of bridging OH groups are given.

  2. Vibrational Spectroscopy of Chromatographic Interfaces

    SciTech Connect

    Jeanne E. Pemberton

    2011-03-10

    Chromatographic separations play a central role in DOE-supported fundamental research related to energy, biological systems, the environment, and nuclear science. The overall portfolio of research activities in the Separations and Analysis Program within the DOE Office of Basic Energy Sciences includes support for activities designed to develop a molecular-level understanding of the chemical processes that underlie separations for both large-scale and analytical-scale purposes. The research effort funded by this grant award was a continuation of DOE-supported research to develop vibrational spectroscopic methods to characterize the interfacial details of separations processes at a molecular level.

  3. Vibrational Energy Transfer of Diatomic Gases in Hypersonic Expanding Flows.

    NASA Astrophysics Data System (ADS)

    Ruffin, Stephen Merrick

    In high temperature flows related to vehicles at hypersonic speeds significant excitation of the vibrational energy modes of the gas can occur. Accurate predictions of the vibrational state of the gas and the rates of vibrational energy transfer are essential to achieve optimum engine performance, for design of heat shields, and for studies of ground based hypersonic test facilities. The Landau -Teller relaxation model is widely used because it has been shown to give accurate predictions in vibrationally heating flows such as behind forebody shocks. However, a number of experiments in nozzles have indicated that it fails to accurately predict the rate of energy transfer in expanding, or cooling, flow regions and fails to predict the distribution of energy in the vibrational quantum levels. The present study examines the range of applicability of the Landau -Teller model in expanding flows and develops techniques which provide accurate predictions in expanding flows. In the present study, detailed calculations of the vibrational relaxation process of N_2 and CO in cooling flows are conducted. A coupled set of vibrational transition rate equations and quasi one-dimensional fluid dynamic equations is solved. Rapid anharmonic Vibration-Translation transition rates and Vibration -Vibration exchange collisions are found to be responsible for vibrational relaxation acceleration in situations of high vibrational temperature and low translational temperature. The predictions of the detailed master equation solver are in excellent agreement with experimental results. The exact degree of acceleration is cataloged in this study for N_2 and is found to be a function of both the translational temperature (T) and the ratio of vibrational to translational temperatures (T_{vib}/T). Non-Boltzmann population distributions are observed for values of T _{vib}/T as low as 2.0. The local energy transfer rate is shown to be an order of magnitude or more faster than the Landau-Teller model

  4. Accurate measurement of time

    NASA Astrophysics Data System (ADS)

    Itano, Wayne M.; Ramsey, Norman F.

    1993-07-01

    The paper discusses current methods for accurate measurements of time by conventional atomic clocks, with particular attention given to the principles of operation of atomic-beam frequency standards, atomic hydrogen masers, and atomic fountain and to the potential use of strings of trapped mercury ions as a time device more stable than conventional atomic clocks. The areas of application of the ultraprecise and ultrastable time-measuring devices that tax the capacity of modern atomic clocks include radio astronomy and tests of relativity. The paper also discusses practical applications of ultraprecise clocks, such as navigation of space vehicles and pinpointing the exact position of ships and other objects on earth using the GPS.

  5. Accurate quantum chemical calculations

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1989-01-01

    An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

  6. Computational vibrational spectroscopy of peptides and proteins in one and two dimensions.

    PubMed

    Jeon, Jonggu; Yang, Seongeun; Choi, Jun-Ho; Cho, Minhaeng

    2009-09-15

    Vibrational spectroscopy provides direct information on molecular environment and motions but, its interpretation is often hampered by band broadening. Over the past decade, two-dimensional (2D) vibrational spectroscopy has emerged as a promising technique to overcome a number of difficulties associated with linear spectroscopy and provided significantly detailed information on the structure and dynamics of complex molecules in condensed phases. This Account reviews recently developed computational methods used to simulate 1D and 2D vibrational spectra. The central quantity to calculate in computational spectroscopy is the spectroscopic response function, which is the product of many contributing factors such as vibrational transition energies, transition moments, and their modulations by fluctuating local environment around a solute. Accurate calculations of such linear and nonlinear responses thus require a concerted effort employing a wide range of methods including electronic structure calculation (ESC) and molecular dynamics (MD) simulation. The electronic structure calculation can provide fundamental quantities such as normal-mode frequencies and transition multipole strengths. However, since the treatable system size is limited with this method, classical MD simulation has also been used to account for the dynamics of the solvent environment. To achieve chemical accuracy, these two results are combined to generate time series of fluctuating transition frequencies and transition moments with the distributed multipole analysis, and this particular approach has been known as the hybrid ESC/MD method. For coupled multichromophore systems, vibrational properties of each chromophore such as a peptide are individually calculated by electronic structure methods and the Hessian matrix reconstruction scheme was used to obtain local mode frequencies and couplings of constituting anharmonic oscillators. The spectra thus obtained, especially for biomolecules including

  7. Food Service Fundamentals.

    ERIC Educational Resources Information Center

    Marine Corps Inst., Washington, DC.

    Developed as part of the Marine Corps Institute (MCI) correspondence training program, this course on food service fundamentals is designed to provide a general background in the basic aspects of the food service program in the Marine Corps; it is adaptable for nonmilitary instruction. Introductory materials include specific information for MCI…

  8. Unification of Fundamental Forces

    NASA Astrophysics Data System (ADS)

    Salam, Abdus; Taylor, Foreword by John C.

    2005-10-01

    Foreword John C. Taylor; 1. Unification of fundamental forces Abdus Salam; 2. History unfolding: an introduction to the two 1968 lectures by W. Heisenberg and P. A. M. Dirac Abdus Salam; 3. Theory, criticism, and a philosophy Werner Heisenberg; 4. Methods in theoretical physics Paul Adrian Maurice Dirac.

  9. Fundamentals of Diesel Engines.

    ERIC Educational Resources Information Center

    Marine Corps Inst., Washington, DC.

    This student guide, one of a series of correspondence training courses designed to improve the job performance of members of the Marine Corps, deals with the fundamentals of diesel engine mechanics. Addressed in the three individual units of the course are the following topics: basic principles of diesel mechanics; principles, mechanics, and…

  10. Reading Is Fundamental, 1977.

    ERIC Educational Resources Information Center

    Smithsonian Institution, Washington, DC. National Reading is Fun-damental Program.

    Reading Is Fundamental (RIF) is a national, nonprofit organization designed to motivate children to read by making a wide variety of inexpensive books available to them and allowing the children to choose and keep books that interest them. This annual report for 1977 contains the following information on the RIF project: an account of the…

  11. Fundamentals of soil science

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This study guide provides comments and references for professional soil scientists who are studying for the soil science fundamentals exam needed as the first step for certification. The performance objectives were determined by the Soil Science Society of America's Council of Soil Science Examiners...

  12. Homeschooling and Religious Fundamentalism

    ERIC Educational Resources Information Center

    Kunzman, Robert

    2010-01-01

    This article considers the relationship between homeschooling and religious fundamentalism by focusing on their intersection in the philosophies and practices of conservative Christian homeschoolers in the United States. Homeschooling provides an ideal educational setting to support several core fundamentalist principles: resistance to…

  13. Fundamentals of tribology

    SciTech Connect

    Suh, N.P.; Saka, N.

    1980-01-01

    This book presents the proceedings of the June 1978 International Conference on the Fundamentals of Tribology. The papers discuss the effects of surface topography and of the properties of materials on wear; friction, wear, and thermomechanical effects; wear mechanisms in metal processing; polymer wear; wear monitoring and prevention; and lubrication. (LCL)

  14. Fundamental research data base

    NASA Technical Reports Server (NTRS)

    1983-01-01

    A fundamental research data base containing ground truth, image, and Badhwar profile feature data for 17 North Dakota, South Dakota, and Minnesota agricultural sites is described. Image data was provided for a minimum of four acquisition dates for each site and all four images were registered to one another.

  15. Laser Fundamentals and Experiments.

    ERIC Educational Resources Information Center

    Van Pelt, W. F.; And Others

    As a result of work performed at the Southwestern Radiological Health Laboratory with respect to lasers, this manual was prepared in response to the increasing use of lasers in high schools and colleges. It is directed primarily toward the high school instructor who may use the text for a short course in laser fundamentals. The definition of the…

  16. The Fundamental Property Relation.

    ERIC Educational Resources Information Center

    Martin, Joseph J.

    1983-01-01

    Discusses a basic equation in thermodynamics (the fundamental property relation), focusing on a logical approach to the development of the relation where effects other than thermal, compression, and exchange of matter with the surroundings are considered. Also demonstrates erroneous treatments of the relation in three well-known textbooks. (JN)

  17. Fundamentals of Library Instruction

    ERIC Educational Resources Information Center

    McAdoo, Monty L.

    2012-01-01

    Being a great teacher is part and parcel of being a great librarian. In this book, veteran instruction services librarian McAdoo lays out the fundamentals of the discipline in easily accessible language. Succinctly covering the topic from top to bottom, he: (1) Offers an overview of the historical context of library instruction, drawing on recent…

  18. Fundamental electrode kinetics

    NASA Technical Reports Server (NTRS)

    Elder, J. P.

    1968-01-01

    Report presents the fundamentals of electrode kinetics and the methods used in evaluating the characteristic parameters of rapid-charge transfer processes at electrode-electrolyte interfaces. The concept of electrode kinetics is outlined, followed by the principles underlying the experimental techniques for the investigation of electrode kinetics.

  19. Basic Publication Fundamentals.

    ERIC Educational Resources Information Center

    Savedge, Charles E., Ed.

    Designed for students who produce newspapers and newsmagazines in junior high, middle, and elementary schools, this booklet is both a scorebook and a fundamentals text. The scorebook provides realistic criteria for judging publication excellence at these educational levels. All the basics for good publications are included in the text of the…

  20. Vibrational solvatochromism and electrochromism. II. Multipole analysis.

    PubMed

    Lee, Hochan; Choi, Jun-Ho; Cho, Minhaeng

    2012-09-21

    Small infrared probe molecules have been widely used to study local electrostatic environment in solutions and proteins. Using a variety of time- and frequency-resolved vibrational spectroscopic methods, one can accurately measure the solvation-induced vibrational frequency shifts and the timescales and amplitudes of frequency fluctuations of such IR probes. Since the corresponding frequency shifts are directly related to the local electric field and its spatial derivatives of the surrounding solvent molecules or amino acids in proteins, one can extract information on local electric field around an IR probe directly from the vibrational spectroscopic results. Here, we show that, carrying out a multipole analysis of the solvatochromic frequency shift, the solvatochromic dipole contribution to the frequency shift is not always the dominant factor. In the cases of the nitrile-, thiocyanato-, and azido-derivatized molecules, the solvatochromic quadrupole contributions to the corresponding stretch mode frequency shifts are particularly large and often comparable to the solvatochromic dipole contributions. Noting that the higher multipole moment-solvent electric field interactions are short range effects in comparison to the dipole interaction, the H-bonding interaction-induced vibrational frequency shift can be caused by such short-range multipole-field interaction effects. We anticipate that the present multipole analysis method specifically developed to describe the solvatochromic vibrational frequency shifts will be useful to understand the intermolecular interaction-induced vibrational property changes and to find out a relationship between vibrational solvatochromism and electrochromism of IR probes in condensed phases. PMID:22998262

  1. Vibrational solvatochromism and electrochromism. II. Multipole analysis

    NASA Astrophysics Data System (ADS)

    Lee, Hochan; Choi, Jun-Ho; Cho, Minhaeng

    2012-09-01

    Small infrared probe molecules have been widely used to study local electrostatic environment in solutions and proteins. Using a variety of time- and frequency-resolved vibrational spectroscopic methods, one can accurately measure the solvation-induced vibrational frequency shifts and the timescales and amplitudes of frequency fluctuations of such IR probes. Since the corresponding frequency shifts are directly related to the local electric field and its spatial derivatives of the surrounding solvent molecules or amino acids in proteins, one can extract information on local electric field around an IR probe directly from the vibrational spectroscopic results. Here, we show that, carrying out a multipole analysis of the solvatochromic frequency shift, the solvatochromic dipole contribution to the frequency shift is not always the dominant factor. In the cases of the nitrile-, thiocyanato-, and azido-derivatized molecules, the solvatochromic quadrupole contributions to the corresponding stretch mode frequency shifts are particularly large and often comparable to the solvatochromic dipole contributions. Noting that the higher multipole moment-solvent electric field interactions are short range effects in comparison to the dipole interaction, the H-bonding interaction-induced vibrational frequency shift can be caused by such short-range multipole-field interaction effects. We anticipate that the present multipole analysis method specifically developed to describe the solvatochromic vibrational frequency shifts will be useful to understand the intermolecular interaction-induced vibrational property changes and to find out a relationship between vibrational solvatochromism and electrochromism of IR probes in condensed phases.

  2. Study on the Axial-Flow-Induced Vibration of Coil Springs

    NASA Astrophysics Data System (ADS)

    Fujita, K.; Ito, T.; Kohno, N.; Nunokawa, K.

    1993-08-01

    Flow-induced vibration of coil springs due to an axial flow was investigated experimentally using a fundamental test apparatus. The effects of spring stiffness, gap between the spring and the inner rod and initial compression of the spring on the vibration of the coil spring were clarified, and a stability diagram is presented for this vibration. Furthermore, the effectiveness of the counter-measures developed for suppressing the flow-induced vibration are confirmed.

  3. Observation of b2 symmetry vibrational levels of the SO2 C̃ (1)B2 state: Vibrational level staggering, Coriolis interactions, and rotation-vibration constants.

    PubMed

    Park, G Barratt; Jiang, Jun; Saladrigas, Catherine A; Field, Robert W

    2016-04-14

    The C̃ (1)B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b2 vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the X̃ state are vibronically forbidden. We use IR-UV double resonance to observe the b2 vibrational levels of the C̃ state below 1600 cm(-1) of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results from the double-minimum potential. In addition, it allows us to deperturb the strong c-axis Coriolis interactions between levels of a1 and b2 vibrational symmetry and to determine accurately the vibrational dependence of the rotational constants in the distorted C̃ electronic state. PMID:27083725

  4. Observation of b2 symmetry vibrational levels of the SO2C 1B2 state: Vibrational level staggering, Coriolis interactions, and rotation-vibration constants

    DOE PAGESBeta

    Park, G. Barratt; Jiang, Jun; Saladrigas, Catherine A.; Field, Robert W.

    2016-04-14

    Here, the C 1B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b2 vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the X~ state are vibronically forbidden. We use IR-UV double resonance to observe the b2 vibrational levels of the C state below 1600 cm–1 of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results from the double-minimum potential. In addition, itmore » allows us to deperturb the strong c-axis Coriolis interactions between levels of a1 and b2 vibrational symmetry, and to determine accurately the vibrational dependence of the rotational constants in the distorted C electronic state.« less

  5. Observation of b2 symmetry vibrational levels of the SO2 C ˜ 1B2 state: Vibrational level staggering, Coriolis interactions, and rotation-vibration constants

    NASA Astrophysics Data System (ADS)

    Park, G. Barratt; Jiang, Jun; Saladrigas, Catherine A.; Field, Robert W.

    2016-04-01

    The C ˜ 1B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b2 vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the X ˜ state are vibronically forbidden. We use IR-UV double resonance to observe the b2 vibrational levels of the C ˜ state below 1600 cm-1 of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results from the double-minimum potential. In addition, it allows us to deperturb the strong c-axis Coriolis interactions between levels of a1 and b2 vibrational symmetry and to determine accurately the vibrational dependence of the rotational constants in the distorted C ˜ electronic state.

  6. Quantum Monte Carlo for vibrating molecules

    SciTech Connect

    Brown, W.R. |

    1996-08-01

    Quantum Monte Carlo (QMC) has successfully computed the total electronic energies of atoms and molecules. The main goal of this work is to use correlation function quantum Monte Carlo (CFQMC) to compute the vibrational state energies of molecules given a potential energy surface (PES). In CFQMC, an ensemble of random walkers simulate the diffusion and branching processes of the imaginary-time time dependent Schroedinger equation in order to evaluate the matrix elements. The program QMCVIB was written to perform multi-state VMC and CFQMC calculations and employed for several calculations of the H{sub 2}O and C{sub 3} vibrational states, using 7 PES`s, 3 trial wavefunction forms, two methods of non-linear basis function parameter optimization, and on both serial and parallel computers. In order to construct accurate trial wavefunctions different wavefunctions forms were required for H{sub 2}O and C{sub 3}. In order to construct accurate trial wavefunctions for C{sub 3}, the non-linear parameters were optimized with respect to the sum of the energies of several low-lying vibrational states. In order to stabilize the statistical error estimates for C{sub 3} the Monte Carlo data was collected into blocks. Accurate vibrational state energies were computed using both serial and parallel QMCVIB programs. Comparison of vibrational state energies computed from the three C{sub 3} PES`s suggested that a non-linear equilibrium geometry PES is the most accurate and that discrete potential representations may be used to conveniently determine vibrational state energies.

  7. Natural vibration characteristics of gravity structures

    NASA Astrophysics Data System (ADS)

    Chugh, Ashok K.

    2007-04-01

    A forced vibration procedure is presented to estimate fundamental and higher frequencies of vibrations and associated mode shapes of gravity structures. The gravity structures considered are retaining walls and gravity dams. The validity of the proposed procedure is tested on three test problems of varying complexity for which the natural vibration frequencies and mode shapes either have known analytical solutions or have been determined via numerical means/field tests by others. Also included are the results of natural vibration frequencies and associated mode shapes for a spillway control structure located near the abutment end of an embankment dam obtained using the proposed procedure. For all problems considered, fundamental frequency and mode shape results using the proposed procedure are compared with the results obtained using an alternative procedure in which static deflections due to the structure's own weight are used as the starting point for free vibrations by setting the gravity vector to zero. All results compare well. The merits of the proposed procedure are discussed. Published in 2006 by John Wiley & Sons, Ltd.

  8. Astronomers Gain Clues About Fundamental Physics

    NASA Astrophysics Data System (ADS)

    2005-12-01

    An international team of astronomers has looked at something very big -- a distant galaxy -- to study the behavior of things very small -- atoms and molecules -- to gain vital clues about the fundamental nature of our entire Universe. The team used the National Science Foundation's Robert C. Byrd Green Bank Telescope (GBT) to test whether the laws of nature have changed over vast spans of cosmic time. The Green Bank Telescope The Robert C. Byrd Green Bank Telescope CREDIT: NRAO/AUI/NSF (Click on image for GBT gallery) "The fundamental constants of physics are expected to remain fixed across space and time; that's why they're called constants! Now, however, new theoretical models for the basic structure of matter indicate that they may change. We're testing these predictions." said Nissim Kanekar, an astronomer at the National Radio Astronomy Observatory (NRAO), in Socorro, New Mexico. So far, the scientists' measurements show no change in the constants. "We've put the most stringent limits yet on some changes in these constants, but that's not the end of the story," said Christopher Carilli, another NRAO astronomer. "This is the exciting frontier where astronomy meets particle physics," Carilli explained. The research can help answer fundamental questions about whether the basic components of matter are tiny particles or tiny vibrating strings, how many dimensions the Universe has, and the nature of "dark energy." The astronomers were looking for changes in two quantities: the ratio of the masses of the electron and the proton, and a number physicists call the fine structure constant, a combination of the electron charge, the speed of light and the Planck constant. These values, considered fundamental physical constants, once were "taken as time independent, with values given once and forever" said German particle physicist Christof Wetterich. However, Wetterich explained, "the viewpoint of modern particle theory has changed in recent years," with ideas such as

  9. Accurate spectroscopic characterization of oxirane: A valuable route to its identification in Titan's atmosphere and the assignment of unidentified infrared bands

    SciTech Connect

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

    2014-04-20

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

  10. ACCURATE SPECTROSCOPIC CHARACTERIZATION OF OXIRANE: A VALUABLE ROUTE TO ITS IDENTIFICATION IN TITAN’S ATMOSPHERE AND THE ASSIGNMENT OF UNIDENTIFIED INFRARED BANDS

    PubMed Central

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

    2015-01-01

    In an effort to provide an accurate spectroscopic characterization of oxirane, state-of-the-art computational methods and approaches have been employed to determine highly accurate fundamental vibrational frequencies and rotational parameters. Available experimental data were used to assess the reliability of our computations, and an accuracy on average of 10 cm−1 for fundamental transitions as well as overtones and combination bands has been pointed out. Moving to rotational spectroscopy, relative discrepancies of 0.1%, 2%–3%, and 3%–4% were observed for rotational, quartic, and sextic centrifugal-distortion constants, respectively. We are therefore confident that the highly accurate spectroscopic data provided herein can be useful for identification of oxirane in Titan’s atmosphere and the assignment of unidentified infrared bands. Since oxirane was already observed in the interstellar medium and some astronomical objects are characterized by very high D/H ratios, we also considered the accurate determination of the spectroscopic parameters for the mono-deuterated species, oxirane-d1. For the latter, an empirical scaling procedure allowed us to improve our computed data and to provide predictions for rotational transitions with a relative accuracy of about 0.02% (i.e., an uncertainty of about 40 MHz for a transition lying at 200 GHz). PMID:26543240

  11. Precision Spectroscopy on Highly-Excited Vibrational Levels of H_2

    NASA Astrophysics Data System (ADS)

    Niu, Ming Li; Salumbides, Edcel John; Ubachs, Wim

    2015-06-01

    The ground electronic energy levels of H_2 have been used as a benchmark system for the most precise comparisons between ab initio calculations and experimental investigations. Recent examples include the determinations of the ionization energy [1], fundamental vibrational energy splitting [2], and rotational energy progression extending to J=16 [3]. In general, the experimental and theoretical values are in excellent agreement with each other. The energy calculations, however, reduce in accuracy with the increase in rotational and vibrational excitation, limited by the accuracy of non-Born Oppenheimer corrections, as well as the higher-order QED effects. While on the experimental side, it remains difficult to sufficiently populate these excited levels in the ground electronic state. We present here our high-resolution spectroscopic study on the X ^1σ^+_g electronic ground state levels with very high vibrational quanta (ν=10,11,12). Vibrationally-excited H_2 are produced from the photodissociation of H_2S [4], and subsequently probed by a narrowband pulsed dye laser system. The experimental results are consistent with and more accurate than the best theoretical values [5]. These vibrationally-excited level energies are also of interest to studies that extract constraints on the possible new interactions that extend beyond the Standard Model [6]. [1] J. Liu et al., J. Chem. Phys. 130, 174306 (2009). [2] G. Dickenson et al., Phys. Rev. Lett. 110, 193601 (2013). [3] E.J. Salumbides et al., Phys. Rev. Lett. 107, 143005 (2011). [4] J. Steadman and T. Baer, J. Chem. Phys. 91, 6113 (1989). [5] J. Komasa et al., J. Chem. Theory Comp. 7, 3105 (2011). [6] E.J. Salumbides et al., Phys. Rev. D 87, 112008 (2013).

  12. Vibrations of acrylonitrile in N 1s excited states

    NASA Astrophysics Data System (ADS)

    Ilakovac, V.; Carniato, S.; Gallet, J.-J.; Kukk, E.; Horvatić, D.; Ilakovac, A.

    2008-01-01

    The N 1s near edge x-ray absorption fine structure spectra of acrylonitrile gas are accurately reproduced by a complete ab initio multidimensional vibrational analysis. The role of π∗ -orbital localization and hybridization on vibrations accompanying core excitation is discussed. Transition to the π⊥∗(C=C-C≡N) delocalized orbital excites mostly stretching vibrations of the whole spinal column of the molecule. Promoting a core electron to the localized π∥∗(C≡N) produces C≡N stretching vibration combined with two strong bending modes of the C-C≡N end of the molecule, related to the change of carbon hybridization.

  13. Fundamentals of Polarized Light

    NASA Technical Reports Server (NTRS)

    Mishchenko, Michael

    2003-01-01

    The analytical and numerical basis for describing scattering properties of media composed of small discrete particles is formed by the classical electromagnetic theory. Although there are several excellent textbooks outlining the fundamentals of this theory, it is convenient for our purposes to begin with a summary of those concepts and equations that are central to the subject of this book and will be used extensively in the following chapters. We start by formulating Maxwell's equations and constitutive relations for time- harmonic macroscopic electromagnetic fields and derive the simplest plane-wave solution that underlies the basic optical idea of a monochromatic parallel beam of light. This solution naturally leads to the introduction of such fundamental quantities as the refractive index and the Stokes parameters. Finally, we define the concept of a quasi-monochromatic beam of light and discuss its implications.

  14. Fundamentals of Geophysics

    NASA Astrophysics Data System (ADS)

    Frohlich, Cliff

    Choosing an intermediate-level geophysics text is always problematic: What should we teach students after they have had introductory courses in geology, math, and physics, but little else? Fundamentals of Geophysics is aimed specifically at these intermediate-level students, and the author's stated approach is to construct a text “using abundant diagrams, a simplified mathematical treatment, and equations in which the student can follow each derivation step-by-step.” Moreover, for Lowrie, the Earth is round, not flat—the “fundamentals of geophysics” here are the essential properties of our Earth the planet, rather than useful techniques for finding oil and minerals. Thus this book is comparable in both level and approach to C. M. R. Fowler's The Solid Earth (Cambridge University Press, 1990).

  15. Fundamental limits on EMC

    NASA Astrophysics Data System (ADS)

    Showers, R. M.; Lin, S.-Y.; Schulz, R. B.

    1981-02-01

    Both fundamental and state-of-the-art limits are treated with emphasis on the former. Fundamental limits result from both natural and man-made electromagnetic noise which then affect two basic ratios, signal-to-noise (S/N) and extraneous-input-to-noise (I/N). Tolerable S/N values are discussed for both digital and analog communications systems. These lead to tolerable signal-to-extraneous-input (S/I) ratios, again for digital and analog communications systems, as well as radar and sonar. State-of-the-art limits for transmitters include RF noise emission, spurious emissions, and intermodulation. Receiver limits include adjacent-channel interactions, image, IF, and other spurious responses, including cross modulation, intermodulation, and desensitization. Unintentional emitters and receivers are also discussed. Coupling limitations between undesired sources and receptors are considered from mechanisms including radiation, induction, and conduction.

  16. Combustion Fundamentals Research

    NASA Technical Reports Server (NTRS)

    1984-01-01

    The various physical processes that occur in the gas turbine combustor and the development of analytical models that accurately describe these processes are discussed. Aspects covered include fuel sprays; fluid mixing; combustion dynamics; radiation and chemistry and numeric techniques which can be applied to highly turbulent, recirculating, reacting flow fields.

  17. Fundamental spectroscopic studies of carbenes and hydrocarbon radicals

    SciTech Connect

    Gottlieb, C.A.; Thaddeus, P.

    1993-12-01

    Highly reactive carbenes and carbon-chain radicals are studied at millimeter wavelengths by observing their rotational spectra. The purpose is to provide definitive spectroscopic identification, accurate spectroscopic constants in the lowest vibrational states, and reliable structures of the key intermediates in reactions leading to aromatic hydrocarbons and soot particles in combustion.

  18. Anharmonic Vibrational Dynamics of DNA Oligomers

    NASA Astrophysics Data System (ADS)

    Kühn, O.; Došlić, N.; Krishnan, G. M.; Fidder, H.; Heyne, K.

    Combining two-color infared pump-probe spectroscopy and anharmonic force field calculations we characterize the anharmonic coupling patterns between fingerprint modes and the hydrogen-bonded symmetric vNH2 stretching vibration in adenine-thymine dA20-dT20 DNA oligomers. Specifically, it is shown that the anharmonic coupling between the δNH2 bending and the vC4=O4 stretching vibration, both absorbing around 1665 cm-1, can be used to assign the vNH2 fundamental transition at 3215 cm-1 despite the broad background absorption of water.

  19. Fundamental studies in geodynamics

    NASA Technical Reports Server (NTRS)

    Anderson, D. L.; Hager, B. H.; Kanamori, H.

    1981-01-01

    Research in fundamental studies in geodynamics continued in a number of fields including seismic observations and analysis, synthesis of geochemical data, theoretical investigation of geoid anomalies, extensive numerical experiments in a number of geodynamical contexts, and a new field seismic volcanology. Summaries of work in progress or completed during this report period are given. Abstracts of publications submitted from work in progress during this report period are attached as an appendix.

  20. Fundamentals of Structural Geology

    NASA Astrophysics Data System (ADS)

    Pollard, David D.; Fletcher, Raymond C.

    2005-09-01

    Fundamentals of Structural Geology provides a new framework for the investigation of geological structures by integrating field mapping and mechanical analysis. Assuming a basic knowledge of physical geology, introductory calculus and physics, it emphasizes the observational data, modern mapping technology, principles of continuum mechanics, and the mathematical and computational skills, necessary to quantitatively map, describe, model, and explain deformation in Earth's lithosphere. By starting from the fundamental conservation laws of mass and momentum, the constitutive laws of material behavior, and the kinematic relationships for strain and rate of deformation, the authors demonstrate the relevance of solid and fluid mechanics to structural geology. This book offers a modern quantitative approach to structural geology for advanced students and researchers in structural geology and tectonics. It is supported by a website hosting images from the book, additional colour images, student exercises and MATLAB scripts. Solutions to the exercises are available to instructors. The book integrates field mapping using modern technology with the analysis of structures based on a complete mechanics MATLAB is used to visualize physical fields and analytical results and MATLAB scripts can be downloaded from the website to recreate textbook graphics and enable students to explore their choice of parameters and boundary conditions The supplementary website hosts color images of outcrop photographs used in the text, supplementary color images, and images of textbook figures for classroom presentations The textbook website also includes student exercises designed to instill the fundamental relationships, and to encourage the visualization of the evolution of geological structures; solutions are available to instructors

  1. Value of Fundamental Science

    NASA Astrophysics Data System (ADS)

    Burov, Alexey

    Fundamental science is a hard, long-term human adventure that has required high devotion and social support, especially significant in our epoch of Mega-science. The measure of this devotion and this support expresses the real value of the fundamental science in public opinion. Why does fundamental science have value? What determines its strength and what endangers it? The dominant answer is that the value of science arises out of curiosity and is supported by the technological progress. Is this really a good, astute answer? When trying to attract public support, we talk about the ``mystery of the universe''. Why do these words sound so attractive? What is implied by and what is incompatible with them? More than two centuries ago, Immanuel Kant asserted an inseparable entanglement between ethics and metaphysics. Thus, we may ask: which metaphysics supports the value of scientific cognition, and which does not? Should we continue to neglect the dependence of value of pure science on metaphysics? If not, how can this issue be addressed in the public outreach? Is the public alienated by one or another message coming from the face of science? What does it mean to be politically correct in this sort of discussion?

  2. Segmentation of a Vibro-Shock Cantilever-Type Piezoelectric Energy Harvester Operating in Higher Transverse Vibration Modes

    PubMed Central

    Zizys, Darius; Gaidys, Rimvydas; Dauksevicius, Rolanas; Ostasevicius, Vytautas; Daniulaitis, Vytautas

    2015-01-01

    The piezoelectric transduction mechanism is a common vibration-to-electric energy harvesting approach. Piezoelectric energy harvesters are typically mounted on a vibrating host structure, whereby alternating voltage output is generated by a dynamic strain field. A design target in this case is to match the natural frequency of the harvester to the ambient excitation frequency for the device to operate in resonance mode, thus significantly increasing vibration amplitudes and, as a result, energy output. Other fundamental vibration modes have strain nodes, where the dynamic strain field changes sign in the direction of the cantilever length. The paper reports on a dimensionless numerical transient analysis of a cantilever of a constant cross-section and an optimally-shaped cantilever with the objective to accurately predict the position of a strain node. Total effective strain produced by both cantilevers segmented at the strain node is calculated via transient analysis and compared to the strain output produced by the cantilevers segmented at strain nodes obtained from modal analysis, demonstrating a 7% increase in energy output. Theoretical results were experimentally verified by using open-circuit voltage values measured for the cantilevers segmented at optimal and suboptimal segmentation lines. PMID:26703623

  3. TIME-RESOLVED VIBRATIONAL SPECTROSCOPY

    SciTech Connect

    Andrei Tokmakoff, MIT; Paul Champion, Northeastern University; Edwin J. Heilweil, NIST; Keith A. Nelson, MIT; Larry Ziegler, Boston University

    2009-05-14

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

  4. Improved dynamic compensation for accurate cutting force measurements in milling applications

    NASA Astrophysics Data System (ADS)

    Scippa, A.; Sallese, L.; Grossi, N.; Campatelli, G.

    2015-03-01

    Accurate cutting-force measurements appear to be the key information in most of the machining related studies as they are fundamental in understanding the cutting processes, optimizing the cutting operations and evaluating the presence of instabilities that could affect the effectiveness of cutting processes. A variety of specifically designed transducers are commercially available nowadays and many different approaches in measuring cutting forces are presented in literature. The available transducers, though, express some limitations since they are conditioned by the vibration of the surrounding system and by the transducer's natural frequency. These parameters can drastically affect the measurement accuracy in some cases; hence an effective and accurate tool is required to compensate those dynamically induced errors in cutting force measurements. This work is aimed at developing and testing a compensation technique based on Kalman filter estimator. Two different approaches named "band-fitting" and "parallel elaboration" methods, have been developed to extend applications of this compensation technique, especially for milling purpose. The compensation filter has been designed upon the experimentally identified system's dynamic and its accuracy and effectiveness has been evaluated by numerical and experimental tests. Finally its specific application in cutting force measurements compensation is described.

  5. Ab initio calculation of the ro-vibrational spectrum of H2F+

    NASA Astrophysics Data System (ADS)

    Kyuberis, Aleksandra A.; Lodi, Lorenzo; Zobov, Nikolai F.; Polyansky, Oleg L.

    2015-10-01

    An ab initio study of the rotation-vibrational spectrum of the electronic ground state of the (gas-phase) fluoronium ion H2F+ is presented. A new potential energy surface (PES) and a new dipole moment surface (DMS) were produced and used to compute rotation-vibrational energy levels, line positions and line intensities. Our computations achieve an accuracy of 0.15 cm-1 for the fundamental vibrational frequencies, which is about 50 times more accurate than previous ab initio results. The computed room-temperature line list should facilitate the experimental observations of new H2F+ lines, in particular of yet unobserved overtone transitions. The H2F+ molecular ion, which is isoelectronic to water, has a non-linear equilibrium geometry but a low-energy barrier to linearity at about 6000 cm-1. As a result the effects of so-called quantum monodromy become apparent already at low bending excitations. An analysis of excited bends in terms of quantum monodromy is presented.

  6. Density functional theory study of vibrational spectra: 9. Structures and vibrational assignments of dicyanobenzenes

    NASA Astrophysics Data System (ADS)

    Higgins, James; Zhou, Xuefeng; Liu, Ruifeng

    1997-05-01

    Density functional theory BLYP and ab initio HF calculations have been carried out to investigate the structures and vibrational spectra of dicyanobenzenes. The calculated results are in good agreement with reliable experimental data and indicate that the benzene rings of all three isomers are only slightly distorted by the two cyano groups. Vibrational frequencies calculated by BLYP/6-31G ∗ force fields agree very well with experimental results, with a mean deviation of about 14 cm -1 for non-CH stretching modes. On the basis of agreement between the calculated and observed results, assignments of the fundamental vibrational modes were examined and some reassignments were proposed. This study demonstrates that the density functional theory BLYP calculation is a powerful approach to understanding the vibrational spectra of organic compounds.

  7. Vibration ride comfort criteria

    NASA Technical Reports Server (NTRS)

    Dempsey, T. K.; Leatherwood, J. D.

    1976-01-01

    Results are presented for an experimental study directed to derive equal vibration discomfort curves, to determine the influence of vibration masking in order to account for the total discomfort of any random vibration, and to develop a scale of total vibration discomfort in the case of human response to whole-body vertical vibration. Discomfort is referred to as a subjective discomfort associated with the acceleration level of a particular frequency band. It is shown that passenger discomfort to whole-body vibration increases linearly with acceleration level for each frequency. Empirical data provide a mechanism for determining the degree of masking (or summation) of the discomfort of multiple frequency vibration. A scale for the prediction of passenger discomfort is developed.

  8. Anti-vibration gloves?

    PubMed

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

    2015-03-01

    For exposure to hand-transmitted vibration (HTV), personal protective equipment is sold in the form of anti-vibration (AV) gloves, but it remains unclear how much these gloves actually reduce vibration exposure or prevent the development of hand-arm vibration syndrome in the workplace. This commentary describes some of the issues that surround the classification of AV gloves, the assessment of their effectiveness and their applicability in the workplace. The available information shows that AV gloves are unreliable as devices for controlling HTV exposures. Other means of vibration control, such as using alternative production techniques, low-vibration machinery, routine preventative maintenance regimes, and controlling exposure durations are far more likely to deliver effective vibration reductions and should be implemented. Furthermore, AV gloves may introduce some adverse effects such as increasing grip force and reducing manual dexterity. Therefore, one should balance the benefits of AV gloves and their potential adverse effects if their use is considered. PMID:25381184

  9. Airfoil Vibration Dampers program

    NASA Technical Reports Server (NTRS)

    Cook, Robert M.

    1991-01-01

    The Airfoil Vibration Damper program has consisted of an analysis phase and a testing phase. During the analysis phase, a state-of-the-art computer code was developed, which can be used to guide designers in the placement and sizing of friction dampers. The use of this computer code was demonstrated by performing representative analyses on turbine blades from the High Pressure Oxidizer Turbopump (HPOTP) and High Pressure Fuel Turbopump (HPFTP) of the Space Shuttle Main Engine (SSME). The testing phase of the program consisted of performing friction damping tests on two different cantilever beams. Data from these tests provided an empirical check on the accuracy of the computer code developed in the analysis phase. Results of the analysis and testing showed that the computer code can accurately predict the performance of friction dampers. In addition, a valuable set of friction damping data was generated, which can be used to aid in the design of friction dampers, as well as provide benchmark test cases for future code developers.

  10. Accurate numerical solutions of conservative nonlinear oscillators

    NASA Astrophysics Data System (ADS)

    Khan, Najeeb Alam; Nasir Uddin, Khan; Nadeem Alam, Khan

    2014-12-01

    The objective of this paper is to present an investigation to analyze the vibration of a conservative nonlinear oscillator in the form u" + lambda u + u^(2n-1) + (1 + epsilon^2 u^(4m))^(1/2) = 0 for any arbitrary power of n and m. This method converts the differential equation to sets of algebraic equations and solve numerically. We have presented for three different cases: a higher order Duffing equation, an equation with irrational restoring force and a plasma physics equation. It is also found that the method is valid for any arbitrary order of n and m. Comparisons have been made with the results found in the literature the method gives accurate results.

  11. Predicting Achievable Fundamental Frequency Ranges in Vocalization Across Species.

    PubMed

    Titze, Ingo; Riede, Tobias; Mau, Ted

    2016-06-01

    Vocal folds are used as sound sources in various species, but it is unknown how vocal fold morphologies are optimized for different acoustic objectives. Here we identify two main variables affecting range of vocal fold vibration frequency, namely vocal fold elongation and tissue fiber stress. A simple vibrating string model is used to predict fundamental frequency ranges across species of different vocal fold sizes. While average fundamental frequency is predominantly determined by vocal fold length (larynx size), range of fundamental frequency is facilitated by (1) laryngeal muscles that control elongation and by (2) nonlinearity in tissue fiber tension. One adaptation that would increase fundamental frequency range is greater freedom in joint rotation or gliding of two cartilages (thyroid and cricoid), so that vocal fold length change is maximized. Alternatively, tissue layers can develop to bear a disproportionate fiber tension (i.e., a ligament with high density collagen fibers), increasing the fundamental frequency range and thereby vocal versatility. The range of fundamental frequency across species is thus not simply one-dimensional, but can be conceptualized as the dependent variable in a multi-dimensional morphospace. In humans, this could allow for variations that could be clinically important for voice therapy and vocal fold repair. Alternative solutions could also have importance in vocal training for singing and other highly-skilled vocalizations. PMID:27309543

  12. Predicting Achievable Fundamental Frequency Ranges in Vocalization Across Species

    PubMed Central

    Titze, Ingo; Riede, Tobias; Mau, Ted

    2016-01-01

    Vocal folds are used as sound sources in various species, but it is unknown how vocal fold morphologies are optimized for different acoustic objectives. Here we identify two main variables affecting range of vocal fold vibration frequency, namely vocal fold elongation and tissue fiber stress. A simple vibrating string model is used to predict fundamental frequency ranges across species of different vocal fold sizes. While average fundamental frequency is predominantly determined by vocal fold length (larynx size), range of fundamental frequency is facilitated by (1) laryngeal muscles that control elongation and by (2) nonlinearity in tissue fiber tension. One adaptation that would increase fundamental frequency range is greater freedom in joint rotation or gliding of two cartilages (thyroid and cricoid), so that vocal fold length change is maximized. Alternatively, tissue layers can develop to bear a disproportionate fiber tension (i.e., a ligament with high density collagen fibers), increasing the fundamental frequency range and thereby vocal versatility. The range of fundamental frequency across species is thus not simply one-dimensional, but can be conceptualized as the dependent variable in a multi-dimensional morphospace. In humans, this could allow for variations that could be clinically important for voice therapy and vocal fold repair. Alternative solutions could also have importance in vocal training for singing and other highly-skilled vocalizations. PMID:27309543

  13. Fundamental experiments in velocimetry

    SciTech Connect

    Briggs, Matthew Ellsworth; Hull, Larry; Shinas, Michael

    2009-01-01

    One can understand what velocimetry does and does not measure by understanding a few fundamental experiments. Photon Doppler Velocimetry (PDV) is an interferometer that will produce fringe shifts when the length of one of the legs changes, so we might expect the fringes to change whenever the distance from the probe to the target changes. However, by making PDV measurements of tilted moving surfaces, we have shown that fringe shifts from diffuse surfaces are actually measured only from the changes caused by the component of velocity along the beam. This is an important simplification in the interpretation of PDV results, arising because surface roughness randomizes the scattered phases.

  14. Fundamental research data base

    NASA Technical Reports Server (NTRS)

    1983-01-01

    A fundamental research data base was created on a single 9-track 1600 BPI tape containing ground truth, image, and Badhwar profile feature data for 17 North Dakota, South Dakota, and Minnesota agricultural sites. Each site is 5x6 nm in area. Image data has been provided for a minimum of four acquisition dates for each site. All four images have been registered to one another. A list of the order of the files on tape and the dates of acquisition is provided.

  15. New model accurately predicts reformate composition

    SciTech Connect

    Ancheyta-Juarez, J.; Aguilar-Rodriguez, E. )

    1994-01-31

    Although naphtha reforming is a well-known process, the evolution of catalyst formulation, as well as new trends in gasoline specifications, have led to rapid evolution of the process, including: reactor design, regeneration mode, and operating conditions. Mathematical modeling of the reforming process is an increasingly important tool. It is fundamental to the proper design of new reactors and revamp of existing ones. Modeling can be used to optimize operating conditions, analyze the effects of process variables, and enhance unit performance. Instituto Mexicano del Petroleo has developed a model of the catalytic reforming process that accurately predicts reformate composition at the higher-severity conditions at which new reformers are being designed. The new AA model is more accurate than previous proposals because it takes into account the effects of temperature and pressure on the rate constants of each chemical reaction.

  16. Fundamentals of electrokinetics

    NASA Astrophysics Data System (ADS)

    Kozak, M. W.

    The study of electrokinetics is a very mature field. Experimental studies date from the early 1800s, and acceptable theoretical analyses have existed since the early 1900s. The use of electrokinetics in practical field problems is more recent, but it is still quite mature. Most developments in the fundamental understanding of electrokinetics are in the colloid science literature. A significant and increasing divergence between the theoretical understanding of electrokinetics found in the colloid science literature and the theoretical analyses used in interpreting applied experimental studies in soil science and waste remediation has developed. The soil science literature has to date restricted itself to the use of very early theories, with their associated limitations. The purpose of this contribution is to review fundamental aspects of electrokinetic phenomena from a colloid science viewpoint. It is hoped that a bridge can be built between the two branches of the literature, from which both will benefit. Attention is paid to special topics such as the effects of overlapping double layers, applications in unsaturated soils, the influence of dispersivity, and the differences between electrokinetic theory and conductivity theory.

  17. Fundamental Atomtronic Circuit Elements

    NASA Astrophysics Data System (ADS)

    Lee, Jeffrey; McIlvain, Brian; Lobb, Christopher; Hill, Wendell T., III

    2012-06-01

    Recent experiments with neutral superfluid gases have shown that it is possible to create atomtronic circuits analogous to existing superconducting circuits. The goals of these experiments are to create complex systems such as Josephson junctions. In addition, there are theoretical models for active atomtronic components analogous to diodes, transistors and oscillators. In order for any of these devices to function, an understanding of the more fundamental atomtronic elements is needed. Here we describe the first experimental realization of these more fundamental elements. We have created an atomtronic capacitor that is discharged through a resistance and inductance. We will discuss a theoretical description of the system that allows us to determine values for the capacitance, resistance and inductance. The resistance is shown to be analogous to the Sharvin resistance, and the inductance analogous to kinetic inductance in electronics. This atomtronic circuit is implemented with a thermal sample of laser cooled rubidium atoms. The atoms are confined using what we call free-space atom chips, a novel optical dipole trap produced using a generalized phase-contrast imaging technique. We will also discuss progress toward implementing this atomtronic system in a degenerate Bose gas.

  18. Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions

    NASA Astrophysics Data System (ADS)

    Hansen, Mikkel Bo; Christiansen, Ove; Hättig, Christof

    2009-10-01

    Quadratic response functions are derived and implemented for a vibrational configuration interaction state. Combined electronic and vibrational quadratic response functions are derived using Born-Oppenheimer vibronic product wave functions. Computational tractable expressions are derived for determining the total quadratic response contribution as a sum of contributions involving both electronic and vibrational linear and quadratic response functions. In the general frequency-dependent case this includes a new and more troublesome type of electronic linear response function. Pilot calculations for the FH, H2O, CH2O, and pyrrole molecules demonstrate the importance of vibrational contributions for accurate comparison to experiment and that the vibrational contributions in some cases can be very large. The calculation of transition properties between vibrational states is combined with sum-over-states expressions for analysis purposes. On the basis of this some simple analysis methods are suggested. Also, a preliminary study of the effect of finite lifetimes on quadratic response functions is presented.

  19. Coupled vibration analysis of large arterial vessels

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaoming; Fatemi, Mostafa; Greenleaf, James F.

    2002-05-01

    A coupled vibration model, which takes into account the elastic arterial wall, the interior blood, and exterior tissue, is presented. The arterial wall is considered as a cylindrical elastic shell and is modeled with the thick shell theory due to the large thickness-to-radius ratios. Both the blood and the tissue are considered as ideal fluids and are modeled with acoustic wave theory. A newly developed method, the wave propagation approach, is extended for the coupled vibration of arterial walls. The theoretic model is evaluated against those available in the literature. The experiments were carried out on a silicone rubber tube in a water tank with an ultrasound stimulated system. This system uses the radiation force of ultrasound to vibrate the tube at low frequency and records the resulting response by a laser vibrometer. Both the excitation and measurement are remote and noncontact. The measured fundamental frequency is in good agreement with the theoretical prediction.

  20. High-Resolution Vibrational Spectra of Furazan

    NASA Astrophysics Data System (ADS)

    Stiefvater, Otto L.

    1991-10-01

    The study by Fourier transform (FT) infrared (IR) spectroscopy of the fundamental vibrational bands v12 and v5 of furazan yields the origins of these bands with a statistical uncertainty of 10-6 cm-1, which leads to an estimated absolute uncertainty of 10-4 cm-1. The values are v°12 = 952.6123 cm -1 and v°5 = 1.005.3536 cm -1. They confirm the values previously deduced from laser/microwave double resonance (LMDR) experiments. Previous results for the molecular constants of the vibrational ground state and of the two vibrationally excited states, as obtained by double resonance modulation (DRM) microwave spectroscopy alone, are confirmed and refined. Advantages brought about through the combination of the DRM microwave and the FT-IR technique are outlined.

  1. Vibrational Spectroscopy of Halogen Substituted Benzene Derivatives

    NASA Astrophysics Data System (ADS)

    Dwivedi, Y.; Rai, S. B.

    2008-11-01

    The absorption spectra of halogen substituted benzenes have been studied in its pure form in the 400-20000 cm-1 region. Large number of bands involving fundamental, C-H overtones and combination bands has been observed. Vibrational frequencies, anharmonicity constants and dissociation energies, for the C-H stretch vibrations have been determined using local mode model. The frequencies obtained are compared with the frequencies obtained theoretically using B3LYP/6-311G* method. Effect of hydrogen atom substitution by chlorine and bromine atoms has been studied by measuring changes in the vibrational frequency and bond length of the C-H bond. Frequency changes have been well correlated with the change in charge density on the carbon as well as chlorine atoms.

  2. Isomerism of Cyanomethanimine: Accurate Structural, Energetic, and Spectroscopic Characterization.

    PubMed

    Puzzarini, Cristina

    2015-11-25

    The structures, relative stabilities, and rotational and vibrational parameters of the Z-C-, E-C-, and N-cyanomethanimine isomers have been evaluated using state-of-the-art quantum-chemical approaches. Equilibrium geometries have been calculated by means of a composite scheme based on coupled-cluster calculations that accounts for the extrapolation to the complete basis set limit and core-correlation effects. The latter approach is proved to provide molecular structures with an accuracy of 0.001-0.002 Å and 0.05-0.1° for bond lengths and angles, respectively. Systematically extrapolated ab initio energies, accounting for electron correlation through coupled-cluster theory, including up to single, double, triple, and quadruple excitations, and corrected for core-electron correlation and anharmonic zero-point vibrational energy, have been used to accurately determine relative energies and the Z-E isomerization barrier with an accuracy of about 1 kJ/mol. Vibrational and rotational spectroscopic parameters have been investigated by means of hybrid schemes that allow us to obtain rotational constants accurate to about a few megahertz and vibrational frequencies with a mean absolute error of ∼1%. Where available, for all properties considered, a very good agreement with experimental data has been observed. PMID:26529434

  3. Determination of the Vibrational Constants of Some Diatomic Molecules: A Combined Infrared Spectroscopic and Quantum Chemical Third Year Chemistry Project.

    ERIC Educational Resources Information Center

    Ford, T. A.

    1979-01-01

    In one option for this project, the rotation-vibration infrared spectra of a number of gaseous diatomic molecules were recorded, from which the fundamental vibrational wavenumber, the force constant, the rotation-vibration interaction constant, the equilibrium rotational constant, and the equilibrium internuclear distance were determined.…

  4. Vibration characteristics of hexagonal radial rib and hoop platforms

    NASA Technical Reports Server (NTRS)

    Belvin, W. K.

    1983-01-01

    Experiment and analysis have been used to characterize the modes of vibration of planar radial rib and hoop hexagonal platforms. Finite element analysis correlated very well with experimental results. The sensitivity of mode shapes and frequencies to cable stiffness and initial tension is presented. Threshold values have been identified, above which changes in cable stiffness do not affect the first few platform vibration modes. Primary vibration modes of the radial rib platform involve beam bending. Vibration modes of the hoop platform exhibit both beam bending and frame bending and torsion. Results indicate for low order polygonal structures, the radial rib concept produced a higher fundamental frequency. For high order polygonal structures, the hoop concept has the potential to achieve a higher fundamental frequency than the radial rib concept.

  5. Unification of Fundamental Forces

    NASA Astrophysics Data System (ADS)

    Salam, Abdus

    1990-05-01

    This is an expanded version of the third Dirac Memorial Lecture, given in 1988 by the Nobel Laureate Abdus Salam. Salam's lecture presents an overview of the developments in modern particle physics from its inception at the turn of the century to the present theories seeking to unify all the fundamental forces. In addition, two previously unpublished lectures by Paul Dirac, and Werner Heisenberg are included. These lectures provide a fascinating insight into their approach to research and the developments in particle physics at that time. Nonspecialists, undergraduates and researchers will find this a fascinating book. It contains a clear introduction to the major themes of particle physics and cosmology by one of the most distinguished contemporary physicists.

  6. Wall of fundamental constants

    SciTech Connect

    Olive, Keith A.; Peloso, Marco; Uzan, Jean-Philippe

    2011-02-15

    We consider the signatures of a domain wall produced in the spontaneous symmetry breaking involving a dilatonlike scalar field coupled to electromagnetism. Domains on either side of the wall exhibit slight differences in their respective values of the fine-structure constant, {alpha}. If such a wall is present within our Hubble volume, absorption spectra at large redshifts may or may not provide a variation in {alpha} relative to the terrestrial value, depending on our relative position with respect to the wall. This wall could resolve the contradiction between claims of a variation of {alpha} based on Keck/Hires data and of the constancy of {alpha} based on Very Large Telescope data. We derive the properties of the wall and the parameters of the underlying microscopic model required to reproduce the possible spatial variation of {alpha}. We discuss the constraints on the existence of the low-energy domain wall and describe its observational implications concerning the variation of the fundamental constants.

  7. Fundamentals in Nuclear Physics

    NASA Astrophysics Data System (ADS)

    Basdevant, Jean-Louis, Rich, James, Spiro, Michael

    This course on nuclear physics leads the reader to the exploration of the field from nuclei to astrophysical issues. Much nuclear phenomenology can be understood from simple arguments such as those based on the Pauli principle and the Coulomb barrier. This book is concerned with extrapolating from such arguments and illustrating nuclear systematics with experimental data. Starting with the basic concepts in nuclear physics, nuclear models, and reactions, the book covers nuclear decays and the fundamental electro-weak interactions, radioactivity, and nuclear energy. After the discussions of fission and fusion leading into nuclear astrophysics, there is a presentation of the latest ideas about cosmology. As a primer this course will lay the foundations for more specialized subjects. This book emerged from a series of topical courses the authors delivered at the Ecole Polytechnique and will be useful for graduate students and for scientists in a variety of fields.

  8. Fundamentals of battery dynamics

    NASA Astrophysics Data System (ADS)

    Jossen, Andreas

    Modern applications, such as wireless communication systems or hybrid electric vehicles operate at high power fluctuations. For some applications, where the power frequencies are high (above some 10 or 100 Hz) it is possible to filter the high frequencies using passive components; yet this results in additional costs. In other applications, where the dynamic time constants are in the range up to some seconds, filtering cannot be done. Batteries are hence operated with the dynamic loads. But what happens under these dynamic operation conditions? This paper describes the fundamentals of the dynamic characteristics of batteries in a frequency range from some MHz down to the mHz range. As the dynamic behaviour depends on the actual state of charge (SOC) and the state of health (SOH), it is possible to gain information on the battery state by analysing the dynamic behaviour. High dynamic loads can influence the battery temperature, the battery performance and the battery lifetime.

  9. Fundamentals of zoological scaling

    NASA Astrophysics Data System (ADS)

    Lin, Herbert

    1982-01-01

    Most introductory physics courses emphasize highly idealized problems with unique well-defined answers. Though many textbooks complement these problems with estimation problems, few books present anything more than an elementary discussion of scaling. This paper presents some fundamentals of scaling in the zoological domain—a domain complex by any standard, but one also well suited to illustrate the power of very simple physical ideas. We consider the following animal characteristics: skeletal weight, speed of running, height and range of jumping, food consumption, heart rate, lifetime, locomotive efficiency, frequency of wing flapping, and maximum sizes of animals that fly and hover. These relationships are compared to zoological data and everyday experience, and match reasonably well.

  10. Fundamentals of gel dosimeters

    NASA Astrophysics Data System (ADS)

    McAuley, K. B.; Nasr, A. T.

    2013-06-01

    Fundamental chemical and physical phenomena that occur in Fricke gel dosimeters, polymer gel dosimeters, micelle gel dosimeters and genipin gel dosimeters are discussed. Fricke gel dosimeters are effective even though their radiation sensitivity depends on oxygen concentration. Oxygen contamination can cause severe problems in polymer gel dosimeters, even when THPC is used. Oxygen leakage must be prevented between manufacturing and irradiation of polymer gels, and internal calibration methods should be used so that contamination problems can be detected. Micelle gel dosimeters are promising due to their favourable diffusion properties. The introduction of micelles to gel dosimetry may open up new areas of dosimetry research wherein a range of water-insoluble radiochromic materials can be explored as reporter molecules.

  11. Vibration balanced miniature loudspeaker

    NASA Astrophysics Data System (ADS)

    Schafer, David E.; Jiles, Mekell; Miller, Thomas E.; Thompson, Stephen C.

    2002-11-01

    The vibration that is generated by the receiver (loudspeaker) in a hearing aid can be a cause of feedback oscillation. Oscillation can occur if the microphone senses the receiver vibration at sufficient amplitude and appropriate phase. Feedback oscillation from this and other causes is a major problem for those who manufacture, prescribe, and use hearing aids. The receivers normally used in hearing aids are of the balanced armature-type that has a significant moving mass. The reaction force from this moving mass is the source of the vibration. A modification of the balanced armature transducer has been developed that balances the vibration of its internal parts in a way that significantly reduces the vibration force transmitted outside of the receiver case. This transducer design concept, and some of its early prototype test data will be shown. The data indicate that it should be possible to manufacture transducers that generate less vibration than equivalent present models by 15-30 dB.

  12. Vibrating fuel grapple. [LMFBR

    DOEpatents

    Chertock, A.J.; Fox, J.N.; Weissinger, R.B.

    A reactor refueling method is described which utilizes a vibrating fuel grapple for removing spent fuel assemblies from a reactor core. It incorporates a pneumatic vibrator in the grapple head which allows additional withdrawal capability without exceeding the allowable axial force limit. The only moving part in the vibrator is a steel ball, pneumatically driven by a gas, such as argon, around a track, with centrifugal force created by the ball being transmitted through the grapple to the assembly handling socket.

  13. Vibrating fuel grapple

    DOEpatents

    Chertock, deceased, Alan J.; Fox, Jack N.; Weissinger, Robert B.

    1982-01-01

    A reactor refueling method utilizing a vibrating fuel grapple for removing spent fuel assemblies from a reactor core which incorporates a pneumatic vibrator in the grapple head, enabling additional withdrawal capability without exceeding the allowable axial force limit. The only moving part in the vibrator is a steel ball, pneumatically driven by a gas, such as argon, around a track, with centrifugal force created by the ball being transmitted through the grapple to the assembly handling socket.

  14. Adaptive vibration energy harvesting

    NASA Astrophysics Data System (ADS)

    Behrens, Sam; Ward, John; Davidson, Josh

    2007-04-01

    By scavenging energy from their local environment, portable electronic devices such as mobile phones, radios and wireless sensors can achieve greater run-times with potentially lower weight. Vibration energy harvesting is one such approach where energy from parasitic vibrations can be converted into electrical energy, through the use of piezoelectric and electromagnetic transducers. Parasitic vibrations come from a range of sources such as wind, seismic forces and traffic. Existing approaches to vibration energy harvesting typically utilise a rectifier circuit, which is tuned to the resonant frequency of the harvesting structure and the dominant frequency of vibration. We have developed a novel approach to vibration energy harvesting, including adaption to non-periodic vibrations so as to extract the maximum amount of vibration energy available. Experimental results of an experimental apparatus using off-the-shelf transducer (i.e. speaker coil) show mechanical vibration to electrical energy conversion efficiencies of 27 - 34%. However, simulations of a more electro-mechanical efficient and lightly damped transducer show conversion efficiencies in excess of 80%.

  15. Free Vibration of Uncertain Unsymmetrically Laminated Beams

    NASA Technical Reports Server (NTRS)

    Kapania, Rakesh K.; Goyal, Vijay K.

    2001-01-01

    Monte Carlo Simulation and Stochastic FEA are used to predict randomness in the free vibration response of thin unsymmetrically laminated beams. For the present study, it is assumed that randomness in the response is only caused by uncertainties in the ply orientations. The ply orientations may become random or uncertain during the manufacturing process. A new 16-dof beam element, based on the first-order shear deformation beam theory, is used to study the stochastic nature of the natural frequencies. Using variational principles, the element stiffness matrix and mass matrix are obtained through analytical integration. Using a random sequence a large data set is generated, containing possible random ply-orientations. This data is assumed to be symmetric. The stochastic-based finite element model for free vibrations predicts the relation between the randomness in fundamental natural frequencies and the randomness in ply-orientation. The sensitivity derivatives are calculated numerically through an exact formulation. The squared fundamental natural frequencies are expressed in terms of deterministic and probabilistic quantities, allowing to determine how sensitive they are to variations in ply angles. The predicted mean-valued fundamental natural frequency squared and the variance of the present model are in good agreement with Monte Carlo Simulation. Results, also, show that variations between plus or minus 5 degrees in ply-angles can affect free vibration response of unsymmetrically and symmetrically laminated beams.

  16. An ASAP treatment of vibrationally excited S2O: The ν3 mode and the ν3 + ν2 - ν2 hot band

    NASA Astrophysics Data System (ADS)

    Thorwirth, S.; Martin-Drumel, M. A.; Endres, C. P.; Salomon, T.; Zingsheim, O.; van Wijngaarden, J.; Pirali, O.; Gruet, S.; Lewen, F.; Schlemmer, S.; McCarthy, M. C.

    2016-01-01

    The fundamental S-S stretching mode ν3 of disulfur monoxide, S2O, located at 679 cm-1, has been investigated using Fourier-transform far-infrared spectroscopy at the SOLEIL synchrotron facility. A spectroscopic analysis has been performed using an Automated Spectral Assignment Procedure (ASAP) which permits accurate determination of more than 2000 energy levels from ν3. In addition, the ν3 + ν2 - ν2 hot band was observed for the first time and some 500 corresponding energy levels were assigned. The high-resolution synchrotron study was complemented with pure rotational spectra of S2O in the (v1, v2, v3) = (0, 0, 1) vibrational state observed in the frequency range from 250 to 280 GHz using a long-path absorption cell. From these combined measurements, extensive molecular parameter sets have been determined and precise band centers have been derived for both vibrational bands.

  17. Graphene oxide: from fundamentals to applications

    NASA Astrophysics Data System (ADS)

    Perrozzi, F.; Prezioso, S.; Ottaviano, L.

    2015-01-01

    In this review, we discuss the fundamental characterization of graphene oxide (GO) and its future application perspectives. Morphology is discussed through optical microscopy, fluorescence microscopy, scanning electron microscopy, and atomic force microscopy studies. Chemical, structural, and vibrational properties are discussed through x-ray photoemission spectroscopy and Raman spectroscopy studies. Two easy characterization strategies, based on the correlation between x-ray photoemission spectroscopy and contact angle/optical contrast measurements are reported. Sensing and nano-biotechnology applications are discussed with focus on practical gas sensing and optical sensing, on the one hand, and on the toxicity issue of GO, on the other hand. Synthesis and post-synthesis treatments are also discussed, these latter with emphasis on lithography.

  18. Large amplitude free vibrations of Timoshenko beams at higher modes using coupled displacement field method

    NASA Astrophysics Data System (ADS)

    Krishna Bhaskar, K.; Meera Saheb, K.

    2015-12-01

    A simple but accurate continuum solution for the shear flexible beam problem using the energy method involves in assuming suitable single term admissible functions for the lateral displacement and total rotation. This leads to two non-linear temporal differential equations in terms of the lateral displacement and the total rotation and are difficult, if not impossible, to solve to obtain the large amplitude fundamental frequencies of beams as a function of the amplitude and slenderness ratios of the vibrating beam. This situation can be avoided if one uses the concept of coupled displacement field where in the fields for lateral displacement and the total rotation are coupled through the static equilibrium equation. In this paper the lateral displacement field is assumed and the field for the total rotation is evaluated through the coupling equation. This approach leads to only one undetermined coefficient which can easily be used in the principle of conservation of total energy of the vibrating beam at a given time, neglecting damping. Finally, through a number of algebraic manipulations, one gets a nonlinear equation of Duffing type which can be solved using any standard method. To demonstrate the simplicity of the method discussed above the problem of large amplitude free vibrations of a uniform shear flexible hinged beam at higher modes with ends immovable to move axially has been solved. The numerical results obtained from the present formulation are in very good agreement with those obtained through finite element and other continuum methods for the fundamental mode, thus demonstrating the efficacy of the proposed method. Also some interesting observations are made with variation of frequency Vs amplitude at different modes.

  19. Vibration and noise analysis of a gear transmission system

    NASA Technical Reports Server (NTRS)

    Choy, F. K.; Qian, W.; Zakrajsek, J. J.; Oswald, F. B.

    1993-01-01

    This paper presents a comprehensive procedure to predict both the vibration and noise generated by a gear transmission system under normal operating conditions. The gearbox vibrations were obtained from both numerical simulation and experimental studies using a gear noise test rig. In addition, the noise generated by the gearbox vibrations was recorded during the experimental testing. A numerical method was used to develop linear relationships between the gearbox vibration and the generated noise. The hypercoherence function is introduced to correlate the nonlinear relationship between the fundamental noise frequency and its harmonics. A numerical procedure was developed using both the linear and nonlinear relationships generated from the experimental data to predict noise resulting from the gearbox vibrations. The application of this methodology is demonstrated by comparing the numerical and experimental results from the gear noise test rig.

  20. A Novel Vibration Mode Testing Method for Cylindrical Resonators Based on Microphones

    PubMed Central

    Zhang, Yongmeng; Wu, Yulie; Wu, Xuezhong; Xi, Xiang; Wang, Jianqiu

    2015-01-01

    Non-contact testing is an important method for the study of the vibrating characteristic of cylindrical resonators. For the vibratory cylinder gyroscope excited by piezo-electric electrodes, mode testing of the cylindrical resonator is difficult. In this paper, a novel vibration testing method for cylindrical resonators is proposed. This method uses a MEMS microphone, which has the characteristics of small size and accurate directivity, to measure the vibration of the cylindrical resonator. A testing system was established, then the system was used to measure the vibration mode of the resonator. The experimental results show that the orientation resolution of the node of the vibration mode is better than 0.1°. This method also has the advantages of low cost and easy operation. It can be used in vibration testing and provide accurate results, which is important for the study of the vibration mode and thermal stability of vibratory cylindrical gyroscopes. PMID:25602269

  1. A refined finite element for vibration analysis of twisted blades based on beam theory

    NASA Technical Reports Server (NTRS)

    Sisto, F.; Chang, A. T.

    1983-01-01

    A finite element method of discretizing beam segments of pretwisted rotating blades is presented. Employing the matrix displacement method, stiffness and mass properties are developed from basic mechanics of a pretwisted beam theory. By introducing the proper displacement functions, the effect of rotor blade rotational motion on the stiffness matrix is obtained systematically from the kinetic energy expression. Comparing with other beam elements the derivation of this element is more fundamental. This allows one to apply the same approach to more complicated problems including nonlinear effects or complex dynamic motions. Illustrative examples are given comparing numerical results with available data and other numerical solutions from rotating and nonrotating force fields. These examples show that accurate prediction of vibration frequencies for pretwisted blades can be obtained by employing a quite modest number of degrees of freedom.

  2. GRBs and Fundamental Physics

    NASA Astrophysics Data System (ADS)

    Petitjean, Patrick; Wang, F. Y.; Wu, X. F.; Wei, J. J.

    2016-02-01

    Gamma-ray bursts (GRBs) are short and intense flashes at the cosmological distances, which are the most luminous explosions in the Universe. The high luminosities of GRBs make them detectable out to the edge of the visible universe. So, they are unique tools to probe the properties of high-redshift universe: including the cosmic expansion and dark energy, star formation rate, the reionization epoch and the metal evolution of the Universe. First, they can be used to constrain the history of cosmic acceleration and the evolution of dark energy in a redshift range hardly achievable by other cosmological probes. Second, long GRBs are believed to be formed by collapse of massive stars. So they can be used to derive the high-redshift star formation rate, which can not be probed by current observations. Moreover, the use of GRBs as cosmological tools could unveil the reionization history and metal evolution of the Universe, the intergalactic medium (IGM) properties and the nature of first stars in the early universe. But beyond that, the GRB high-energy photons can be applied to constrain Lorentz invariance violation (LIV) and to test Einstein's Equivalence Principle (EEP). In this paper, we review the progress on the GRB cosmology and fundamental physics probed by GRBs.

  3. Fundamentals of Atmospheric Radiation

    NASA Astrophysics Data System (ADS)

    Bohren, Craig F.; Clothiaux, Eugene E.

    2006-02-01

    This textbook fills a gap in the literature for teaching material suitable for students of atmospheric science and courses on atmospheric radiation. It covers the fundamentals of emission, absorption, and scattering of electromagnetic radiation from ultraviolet to infrared and beyond. Much of the book applies to planetary atmosphere. The authors are physicists and teach at the largest meteorology department of the US at Penn State. Craig T. Bohren has taught the atmospheric radiation course there for the past 20 years with no book. Eugene Clothiaux has taken over and added to the course notes. Problems given in the text come from students, colleagues, and correspondents. The design of the figures especially for this book is meant to ease comprehension. Discussions have a graded approach with a thorough treatment of subjects, such as single scattering by particles, at different levels of complexity. The discussion of the multiple scattering theory begins with piles of plates. This simple theory introduces concepts in more advanced theories, i.e. optical thickness, single-scattering albedo, asymmetry parameter. The more complicated theory, the two-stream theory, then takes the reader beyond the pile-of-plates theory. Ideal for advanced undergraduate and graduate students of atmospheric science.

  4. Fundamentals of Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Tang, C. L.

    2005-06-01

    Quantum mechanics has evolved from a subject of study in pure physics to one with a wide range of applications in many diverse fields. The basic concepts of quantum mechanics are explained in this book in a concise and easy-to-read manner emphasising applications in solid state electronics and modern optics. Following a logical sequence, the book is focused on the key ideas and is conceptually and mathematically self-contained. The fundamental principles of quantum mechanics are illustrated by showing their application to systems such as the hydrogen atom, multi-electron ions and atoms, the formation of simple organic molecules and crystalline solids of practical importance. It leads on from these basic concepts to discuss some of the most important applications in modern semiconductor electronics and optics. Containing many homework problems and worked examples, the book is suitable for senior-level undergraduate and graduate level students in electrical engineering, materials science and applied physics. Clear exposition of quantum mechanics written in a concise and accessible style Precise physical interpretation of the mathematical foundations of quantum mechanics Illustrates the important concepts and results by reference to real-world examples in electronics and optoelectronics Contains homeworks and worked examples, with solutions available for instructors

  5. Overlay accuracy fundamentals

    NASA Astrophysics Data System (ADS)

    Kandel, Daniel; Levinski, Vladimir; Sapiens, Noam; Cohen, Guy; Amit, Eran; Klein, Dana; Vakshtein, Irina

    2012-03-01

    Currently, the performance of overlay metrology is evaluated mainly based on random error contributions such as precision and TIS variability. With the expected shrinkage of the overlay metrology budget to < 0.5nm, it becomes crucial to include also systematic error contributions which affect the accuracy of the metrology. Here we discuss fundamental aspects of overlay accuracy and a methodology to improve accuracy significantly. We identify overlay mark imperfections and their interaction with the metrology technology, as the main source of overlay inaccuracy. The most important type of mark imperfection is mark asymmetry. Overlay mark asymmetry leads to a geometrical ambiguity in the definition of overlay, which can be ~1nm or less. It is shown theoretically and in simulations that the metrology may enhance the effect of overlay mark asymmetry significantly and lead to metrology inaccuracy ~10nm, much larger than the geometrical ambiguity. The analysis is carried out for two different overlay metrology technologies: Imaging overlay and DBO (1st order diffraction based overlay). It is demonstrated that the sensitivity of DBO to overlay mark asymmetry is larger than the sensitivity of imaging overlay. Finally, we show that a recently developed measurement quality metric serves as a valuable tool for improving overlay metrology accuracy. Simulation results demonstrate that the accuracy of imaging overlay can be improved significantly by recipe setup optimized using the quality metric. We conclude that imaging overlay metrology, complemented by appropriate use of measurement quality metric, results in optimal overlay accuracy.

  6. Force limited vibration testing

    NASA Technical Reports Server (NTRS)

    Scharton, Terry D.

    1991-01-01

    A new method of conducting lab vibration tests of spacecraft equipment was developed to more closely simulate the vibration environment experienced when the spacecraft is launched on a rocket. The improved tests are tailored to identify equipment design and workmanship problems without inducing artificial failures that would not have occurred at launch. These new, less destructive types of vibration tests are essential to JPL's protoflight test approach in which lab testing is conducted using the flight equipment, often one of a kind, to save time and money. In conventional vibration tests, only the input vibratory motion is specified; the feedback, or reaction force, between the test item and the vibration machine is ignored. Most test failures occur when the test item goes into resonance, and the reaction force becomes very large. It has long been recognized that the large reaction force is a test artifact which does not occur with the lightweight, flexible mounting structures characteristic of spacecraft and space vehicles. In new vibration tests, both the motion and the force provided to the test item by the vibration machine are controlled, so that the vibration ride experienced by the test item is as in flight.

  7. Multiple direction vibration fixture

    SciTech Connect

    Cericola, F.; Doggett, J.W.; Ernest, T.L.

    1991-08-27

    An apparatus is discussed for simulating a rocket launch environment on a test item undergoing centrifuge testing by subjecting the item simultaneously or separately to vibration along an axis of centripetal force and along an axis perpendicular to the centripetal force axis. The apparatus includes a shaker motor supported by centrifuge arms and a right angle fixture pivotally connected to one of the shaker motor mounts. When the shaker motor vibrates along the centripetal force axis, the vibrations are imparted to a first side of the right angle fixture. The vibrations are transmitted 90 {degrees} around the pivot and are directed to a second side of the right angle fixture which imparts vibrations perpendicular to the centripetal force axis. The test item is in contact with a third side of the right angle fixture and receives both centripetal-force-axis vibrations and perpendicular axis vibrations simultaneously. A test item can be attached to the third side near the flexible coupling or near the air bag to obtain vibrations along the centripetal force axis or transverse to the centripetal force axis.

  8. Multiple direction vibration fixture

    SciTech Connect

    Cericola, F.; Doggett, J.W.; Ernest, T.L.; Priddy, T.G.

    1990-03-21

    An apparatus for simulating a rocket launch environment on a test item undergoing centrifuge testing by subjecting the item simultaneously or separately to vibration along an axis of centripetal force and along an axis perpendicular to the centripetal force axis. The apparatus includes a shaker motor supported by centrifuge arms and a right angle fixture pivotally connected to one of the shaker motor mounts. When the shaker motor vibrates along the centripetal force axis, the vibrations are imparted to a first side of the right angle fixture. The vibrations are transmitted 90 degrees around the pivot and are directed to a second side of the right angle fixture which imparts vibrations perpendicular to the centripetal force axis. The test item is in contact with a third side of the right angle fixture and receives both centripetal-force-axis vibrations and perpendicular axis vibrations simultaneously. A test item can be attached to the third side near the flexible coupling or near the air bag to obtain vibrations along the centripetal force axis or transverse to the centripetal force axis. 1 fig.

  9. [Vibration on agricultural tractors].

    PubMed

    Peretti, Alessandro; Delvecchio, Simone; Bonomini, Francesco; di Bisceglie, Anita Pasqua; Colosio, Claudio

    2013-01-01

    In the article, details related to the diffusion of agricultural tractors in Italy are given and considerations about the effects of vibration on operators, the sources of vibration and suggestions to reduce them are presented. The acceleration values observed in Italy amongst 244 tractors and levels of worker exposure are shown by means of histograms. The relevant data variability is discussed. PMID:24303716

  10. Multiple direction vibration fixture

    DOEpatents

    Cericola, Fred; Doggett, James W.; Ernest, Terry L.; Priddy, Tommy G.

    1991-01-01

    An apparatus for simulating a rocket launch environment on a test item undergoing centrifuge testing by subjecting the item simultaneously or separately to vibration along an axis of centripetal force and along an axis perpendicular to the centripetal force axis. The apparatus includes a shaker motor supported by centrifuge arms and a right angle fixture pivotally connected to one of the shaker motor mounts. When the shaker motor vibrates along the centripetal force axis, the vibrations are imparted to a first side of the right angle fixture. The vibrations are transmitted 90 degrees around the pivot and are directed to a second side of the right angle fixture which imparts vibrations perpendicular to the centripetal force axis. The test item is in contact with a third side of the right angle fixture and receives both centripetal-force-axis vibrations and perpendicular axis vibrations simultaneously. A test item can be attached to the third side near the flexible coupling or near the air bag to obtain vibrations along the centripetal force axis or transverse to the centripetal force axis.

  11. Vibrational Schroedinger Cats

    NASA Technical Reports Server (NTRS)

    Kis, Z.; Janszky, J.; Vinogradov, An. V.; Kobayashi, T.

    1996-01-01

    The optical Schroedinger cat states are simple realizations of quantum states having nonclassical features. It is shown that vibrational analogues of such states can be realized in an experiment of double pulse excitation of vibrionic transitions. To track the evolution of the vibrational wave packet we derive a non-unitary time evolution operator so that calculations are made in a quasi Heisenberg picture.

  12. Reduced vibration motor winding arrangement

    DOEpatents

    Slavik, C.J.; Rhudy, R.G.; Bushman, R.E.

    1997-11-11

    An individual phase winding arrangement having a sixty electrical degree phase belt width for use with a three phase motor armature includes a delta connected phase winding portion and a wye connected phase winding portion. Both the delta and wye connected phase winding portions have a thirty electrical degree phase belt width. The delta and wye connected phase winding portions are each formed from a preselected number of individual coils each formed, in turn, from an unequal number of electrical conductor turns in the approximate ratio of {radical}3. The individual coils of the delta and wye connected phase winding portions may either be connected in series or parallel. This arrangement provides an armature winding for a three phase motor which retains the benefits of the widely known and utilized thirty degree phase belt concept, including improved mmf waveform and fundamental distribution factor, with consequent reduced vibrations and improved efficiency. 4 figs.

  13. Reduced vibration motor winding arrangement

    DOEpatents

    Slavik, Charles J.; Rhudy, Ralph G.; Bushman, Ralph E.

    1997-01-01

    An individual phase winding arrangement having a sixty electrical degree phase belt width for use with a three phase motor armature includes a delta connected phase winding portion and a wye connected phase winding portion. Both the delta and wye connected phase winding portions have a thirty electrical degree phase belt width. The delta and wye connected phase winding portions are each formed from a preselected number of individual coils each formed, in turn, from an unequal number of electrical conductor turns in the approximate ratio of .sqroot.3. The individual coils of the delta and wye connected phase winding portions may either be connected in series or parallel. This arrangement provides an armature winding for a three phase motor which retains the benefits of the widely known and utilized thirty degree phase belt concept, including improved mmf waveform and fundamental distribution factor, with consequent reduced vibrations and improved efficiency.

  14. Connecting Fundamental Constants

    SciTech Connect

    Di Mario, D.

    2008-05-29

    A model for a black hole electron is built from three basic constants only: h, c and G. The result is a description of the electron with its mass and charge. The nature of this black hole seems to fit the properties of the Planck particle and new relationships among basic constants are possible. The time dilation factor in a black hole associated with a variable gravitational field would appear to us as a charge; on the other hand the Planck time is acting as a time gap drastically limiting what we are able to measure and its dimension will appear in some quantities. This is why the Planck time is numerically very close to the gravitational/electric force ratio in an electron: its difference, disregarding a {pi}{radical}(2) factor, is only 0.2%. This is not a coincidence, it is always the same particle and the small difference is between a rotating and a non-rotating particle. The determination of its rotational speed yields accurate numbers for many quantities, including the fine structure constant and the electron magnetic moment.

  15. Vibration control in accelerators

    SciTech Connect

    Montag, C.

    2011-01-01

    In the vast majority of accelerator applications, ground vibration amplitudes are well below tolerable magnet jitter amplitudes. In these cases, it is necessary and sufficient to design a rigid magnet support structure that does not amplify ground vibration. Since accelerator beam lines are typically installed at an elevation of 1-2m above ground level, special care has to be taken in order to avoid designing a support structure that acts like an inverted pendulum with a low resonance frequency, resulting in untolerable lateral vibration amplitudes of the accelerator components when excited by either ambient ground motion or vibration sources within the accelerator itself, such as cooling water pumps or helium flow in superconducting magnets. In cases where ground motion amplitudes already exceed the required jiter tolerances, for instance in future linear colliders, passive vibration damping or active stabilization may be considered.

  16. Accelerator vibration issues

    SciTech Connect

    Tennant, R.A.

    1985-01-01

    Vibrations induced in accelerator structures can cause particle-beam jitter and alignment difficulties. Sources of these vibrations may include pump oscillations, cooling-water turbulence, and vibrations transmitted through the floor to the accelerator structure. Drift tubes (DT) in a drift tube linac (DTL) are components likely to affect beam jitter and alignment because they normally have a heavy magnet structure on the end of a long and relatively small support stem. The natural vibrational frequencies of a drift tube have been compared with theoretical predictions. In principle, by knowing natural frequencies of accelerator components and system vibrational frequncies, an accelerator can be designed that does not have these frequencies coinciding. 2 refs., 2 figs., 2 tabs.

  17. Cost-effective and detailed modelling of compressor manifold vibrations

    SciTech Connect

    Eijk, A.; Egas, G.; Smeulers, J.P.M.

    1996-12-01

    In systems with large reciprocating compressors, so-called compressor manifold vibrations can contribute to fatigue failure of the pipe system. These vibrations are excited by pulsation-induced forces and by forces generated by the compressor. This paper describes an advanced and accurate method for predicting vibration levels and cyclic stresses in critical parts of the piping, based on detailed modelling of the pulsations and compressor parts. Although detailed finite element modelling is applied, the method can compete in ease of use with analytical methods and is far more accurate. The effectiveness of this approach will be demonstrated by a case study in which a detailed compressor manifold vibration analysis has been carried out. The compressor is used for underground storage of natural gas.

  18. Model atmospheres and fundamental stellar parameters

    NASA Astrophysics Data System (ADS)

    Plez, B.

    2013-11-01

    I start by illustrating the need for precise and accurate fundamental stellar parameters through there examples: lithium abundances in metal-poor stars, the derivation of stellar ages from isochrones, and the chemical composition of planet-hosting stars. I present widely used methods (infrared flux method, spectroscopy) in the determination of T_{eff}, and log g. I comment upon difficulties encountered with the determination of stellar parameters of red supergiant stars, and I discuss the impact of non-LTE and 3D hydrodynamical effects.

  19. Vibration-rotation-tunneling dynamics in small water clusters

    SciTech Connect

    Pugliano, N.

    1992-11-01

    The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm[sup [minus]1] intermolecular vibration of the water dimer-d[sub 4]. Each of the VRT subbands originate from K[sub a][double prime]=0 and terminate in either K[sub a][prime]=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A[prime] rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K[sub a][prime] quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a[prime] symmetry, and the vibration is assigned as the [nu][sub 12] acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D[sub 2]O-DOH isotopomer.

  20. Vibration-rotation-tunneling dynamics in small water clusters

    SciTech Connect

    Pugliano, N.

    1992-11-01

    The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm{sup {minus}1} intermolecular vibration of the water dimer-d{sub 4}. Each of the VRT subbands originate from K{sub a}{double_prime}=0 and terminate in either K{sub a}{prime}=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A{prime} rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K{sub a}{prime} quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a{prime} symmetry, and the vibration is assigned as the {nu}{sub 12} acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D{sub 2}O-DOH isotopomer.

  1. Fundamentals of phosphate transfer.

    PubMed

    Kirby, Anthony J; Nome, Faruk

    2015-07-21

    Historically, the chemistry of phosphate transfer-a class of reactions fundamental to the chemistry of Life-has been discussed almost exclusively in terms of the nucleophile and the leaving group. Reactivity always depends significantly on both factors; but recent results for reactions of phosphate triesters have shown that it can also depend strongly on the nature of the nonleaving or "spectator" groups. The extreme stabilities of fully ionised mono- and dialkyl phosphate esters can be seen as extensions of the same effect, with one or two triester OR groups replaced by O(-). Our chosen lead reaction is hydrolysis-phosphate transfer to water: because water is the medium in which biological chemistry takes place; because the half-life of a system in water is an accepted basic index of stability; and because the typical mechanisms of hydrolysis, with solvent H2O providing specific molecules to act as nucleophiles and as general acids or bases, are models for reactions involving better nucleophiles and stronger general species catalysts. Not least those available in enzyme active sites. Alkyl monoester dianions compete with alkyl diester monoanions for the slowest estimated rates of spontaneous hydrolysis. High stability at physiological pH is a vital factor in the biological roles of organic phosphates, but a significant limitation for experimental investigations. Almost all kinetic measurements of phosphate transfer reactions involving mono- and diesters have been followed by UV-visible spectroscopy using activated systems, conveniently compounds with good leaving groups. (A "good leaving group" OR* is electron-withdrawing, and can be displaced to generate an anion R*O(-) in water near pH 7.) Reactivities at normal temperatures of P-O-alkyl derivatives-better models for typical biological substrates-have typically had to be estimated: by extended extrapolation from linear free energy relationships, or from rate measurements at high temperatures. Calculation is free

  2. Fundamentals of Space Medicine

    NASA Astrophysics Data System (ADS)

    Clément, Gilles

    2005-03-01

    A total of more than 240 human space flights have been completed to date, involving about 450 astronauts from various countries, for a combined total presence in space of more than 70 years. The seventh long-duration expedition crew is currently in residence aboard the International Space Station, continuing a permanent presence in space that began in October 2000. During that time, investigations have been conducted on both humans and animal models to study the bone demineralization and muscle deconditioning, space motion sickness, the causes and possible treatment of postflight orthostatic intolerance, the changes in immune function, crew and crew-ground interactions, and the medical issues of living in a space environment, such as the effects of radiation or the risk of developing kidney stones. Some results of these investigations have led to fundamental discoveries about the adaptation of the human body to the space environment. Gilles Clément has been active in this research. This readable text presents the findings from the life science experiments conducted during and after space missions. Topics discussed in this book include: adaptation of sensory-motor, cardio-vascular, bone, and muscle systems to the microgravity of spaceflight; psychological and sociological issues of living in a confined, isolated, and stressful environment; operational space medicine, such as crew selection, training and in-flight health monitoring, countermeasures and support; results of space biology experiments on individual cells, plants, and animal models; and the impact of long-duration missions such as the human mission to Mars. The author also provides a detailed description of how to fly a space experiment, based on his own experience with research projects conducted onboard Salyut-7, Mir, Spacelab, and the Space Shuttle. Now is the time to look at the future of human spaceflight and what comes next. The future human exploration of Mars captures the imagination of both the

  3. Fundamentals of Space Medicine

    NASA Astrophysics Data System (ADS)

    Clément, G.

    2003-10-01

    As of today, a total of more than 240 human space flights have been completed, involving about 450 astronauts from various countries, for a combined total presence in space of more than 70 years. The seventh long-duration expedition crew is currently in residence aboard the International Space Station, continuing a permanent presence in space that began in October 2000. During that time, investigations have been conducted on both humans and animal models to study the bone demineralization and muscle deconditioning, space motion sickness, the causes and possible treatment of postflight orthostatic intolerance, the changes in immune function, crew and crew-ground interactions, and the medical issues of living in a space environment, such as the effects of radiation or the risk of developing kidney stones. Some results of these investigations have led to fundamental discoveries about the adaptation of the human body to the space environment. Gilles Clément has been active in this research. This book presents in a readable text the findings from the life science experiments conducted during and after space missions. Topics discussed in this book include: adaptation of sensory-motor, cardiovascular, bone and muscle systems to the microgravity of spaceflight; psychological and sociological issues of living in a confined, isolated and stressful environment; operational space medicine, such as crew selection, training and in-flight health monitoring, countermeasures and support; results of space biology experiments on individual cells, plants, and animal models; and the impact of long-duration missions such as the human mission to Mars. The author also provides a detailed description of how to fly a space experiment, based on his own experience with research projects conducted onboard Salyut-7, Mir, Spacelab, and the Space Shuttle. Now is the time to look at the future of human spaceflight and what comes next. The future human exploration of Mars captures the imagination

  4. Fundamental Limits to Nonlinear Energy Harvesting

    NASA Astrophysics Data System (ADS)

    Haji Hosseinloo, Ashkan; Turitsyn, Konstantin

    2015-12-01

    Linear and nonlinear vibration energy harvesting has been the focus of considerable research in recent years. However, fundamental limits on the harvestable energy of a harvester subjected to an arbitrary excitation force and different constraints is not yet fully understood. Understanding these limits is not only essential for an assessment of the technology potential, but it also provides a broader perspective on the current harvesting mechanisms and guidance in their improvement. Here, we derive the fundamental limits on the output power of an ideal energy harvester for arbitrary excitation waveforms and build on the current analysis framework for the simple computation of this limit for more sophisticated setups. We show that the optimal harvester maximizes the harvested energy through a mechanical analog of a buy-low-sell-high strategy. We also propose a nonresonant passive latch-assisted harvester to realize this strategy for an effective harvesting. It is shown that the proposed harvester harvests energy more effectively than its linear and bistable counterparts over a wider range of excitation frequencies and amplitudes. The buy-low-sell-high strategy also reveals why the conventional bistable harvester works well at low-frequency excitation.

  5. NNLOPS accurate associated HW production

    NASA Astrophysics Data System (ADS)

    Astill, William; Bizon, Wojciech; Re, Emanuele; Zanderighi, Giulia

    2016-06-01

    We present a next-to-next-to-leading order accurate description of associated HW production consistently matched to a parton shower. The method is based on reweighting events obtained with the HW plus one jet NLO accurate calculation implemented in POWHEG, extended with the MiNLO procedure, to reproduce NNLO accurate Born distributions. Since the Born kinematics is more complex than the cases treated before, we use a parametrization of the Collins-Soper angles to reduce the number of variables required for the reweighting. We present phenomenological results at 13 TeV, with cuts suggested by the Higgs Cross section Working Group.

  6. One-photon mass-analyzed threshold ionization (MATI) spectroscopy of pyridine: Determination of accurate ionization energy and cationic structure

    SciTech Connect

    Lee, Yu Ran; Kang, Do Won; Kim, Hong Lae E-mail: hlkim@kangwon.ac.kr; Kwon, Chan Ho E-mail: hlkim@kangwon.ac.kr

    2014-11-07

    Ionization energies and cationic structures of pyridine were intensively investigated utilizing one-photon mass-analyzed threshold ionization (MATI) spectroscopy with vacuum ultraviolet radiation generated by four-wave difference frequency mixing in Kr. The present one-photon high-resolution MATI spectrum of pyridine demonstrated a much finer and richer vibrational structure than that of the previously reported two-photon MATI spectrum. From the MATI spectrum and photoionization efficiency curve, the accurate ionization energy of the ionic ground state of pyridine was confidently determined to be 73 570 ± 6 cm{sup −1} (9.1215 ± 0.0007 eV). The observed spectrum was almost completely assigned by utilizing Franck-Condon factors and vibrational frequencies calculated through adjustments of the geometrical parameters of cationic pyridine at the B3LYP/cc-pVTZ level. A unique feature unveiled through rigorous analysis was the prominent progression of the 10 vibrational mode, which corresponds to in-plane ring bending, and the combination of other totally symmetric fundamentals with the ring bending overtones, which contribute to the geometrical change upon ionization. Notably, the remaining peaks originate from the upper electronic state ({sup 2}A{sub 2}), as predicted by high-resolution photoelectron spectroscopy studies and symmetry-adapted cluster configuration interaction calculations. Based on the quantitatively good agreement between the experimental and calculated results, it was concluded that upon ionization the pyridine cation in the ground electronic state should have a planar structure of C{sub 2v} symmetry through the C-N axis.

  7. Determination of accurate dissociation limits and interatomic interactions at large internuclear distances

    NASA Astrophysics Data System (ADS)

    Stwalley, W. C.; Verma, K. K.; Rajaei-Rizi, A.; Bahns, J. T.; Harding, D. R.

    This paper illustrates (using the molecules LiH, Li2 and Na2) how laser-induced fluorescence can be used to greatly expand the range of observed vibrational levels in ground electronic states. This expanded vibrational range leads to the determination of virtually the full well of the potential energy curve. This also leads to improved determination of the dissociation limit and serves as a severe test for highly accurate ab initio calculations now available for many small molecules.

  8. Determination of accurate dissociation limits and interatomic interactions at large internuclear distances

    NASA Technical Reports Server (NTRS)

    Stwalley, W. C.; Verma, K. K.; Rajaei-Rizi, A.; Bahns, J. T.; Harding, D. R.

    1982-01-01

    This paper illustrates (using the molecules LiH, Li2 and Na2) how laser-induced fluorescence can be used to greatly expand the range of observed vibrational levels in ground electronic states. This expanded vibrational range leads to the determination of virtually the full well of the potential energy curve. This also leads to improved determination of the dissociation limit and serves as a severe test for highly accurate ab initio calculations now available for many small molecules.

  9. Electrorheological vibration system

    NASA Astrophysics Data System (ADS)

    Korobko, Evguenia V.; Shulman, Zinovy P.; Korobko, Yulia O.

    2001-07-01

    The present paper is devoted to de3velopment and testing of an active vibration system. The system is intended for providing efficient motion of a piston in a hydraulic channel for creation of shocks and periodic vibrations in a low frequency range by means of the ER-valves based on an electrosensitive working me dium, i.e. electrorheological fluids. The latter manifests the electrorheological (ER) effect, i.e. a reversible change in the rheological characteristics of weak-conducting disperse compositions in the presence of constant and alternating electric fields. As a result of the experimental study of the dependence of viscoelastic properties of the ER-fluid on the magnitude and type of an electric field, the optimum dimensions of the vibrator and the its valves characteristics of the optimal electrical signal are determined. For control of an ER- vibrator having several valves we have designed a special type of a high-voltage two-channel impulse generator. Experiments were conducted at the frequencies ranged from 1- 10 Hz. It has been shown, that a peak force made 70% of the static force exercised by the vibrator rod. A phase shift between the input voltage and the load acceleration was less than 45 degree(s)C which allowed servocontrol and use of the vibrator for attendant operations. It was noted that a response of the vibrator to a stepwise signal has a delay only of several milliseconds.

  10. Multi-Exciter Vibroacoustic Simulation of Hypersonic Flight Vibration

    SciTech Connect

    GREGORY,DANNY LYNN; CAP,JEROME S.; TOGAMI,THOMAS C.; NUSSER,MICHAEL A.; HOLLINGSHEAD,JAMES RONALD

    1999-11-11

    Many aerospace structures must survive severe high frequency, hypersonic, random vibration during their flights. The random vibrations are generated by the turbulent boundary layer developed along the exterior of the structures during flight. These environments have not been simulated very well in the past using a fixed-based, single exciter input with an upper frequency range of 2 kHz. This study investigates the possibility of using acoustic ardor independently controlled multiple exciters to more accurately simulate hypersonic flight vibration. The test configuration, equipment, and methodology are described. Comparisons with actual flight measurements and previous single exciter simulations are also presented.

  11. Vibration-rotation spectra of deuterated hypochlorous acid and the determination of the equilibrium structure

    NASA Astrophysics Data System (ADS)

    Deeley, C. M.

    1987-04-01

    Vibration-rotation spectra of the three fundamental vibrations of D 16O 35Cl have been measured at a resolution of 0.01 cm -1 to determine vibration-rotation constants. From these results values for the equilibrium rotational constants have been established and used, in conjunction with the equilibrium rotational constants for H 16O 35Cl (C. M. Deeley and I. M. Mills, J. Mol. Spectrosc.114, 368-376 (1985)), to determine the equilibrium structure of hypochlorous acid.

  12. An analysis of thickness-shear vibrations of doubly-rotated quartz crystal plates with the corrected first-order Mindlin plate equations.

    PubMed

    Du, Jianke; Wang, Wenjun; Chen, Guijia; Wu, Rongxing; Huang, Dejin; Ma, Tingfeng; Wang, Ji

    2013-11-01

    The Mindlin plate equations have been widely used in the analysis of high-frequency vibrations of quartz crystal resonators with accurate solutions, as demonstrated by the design procedure based on analytical results in terms of frequency, mode shapes, and optimal parameters for the AT-cut quartz crystal plate, which is the core element in a resonator structure. Earlier studies have been focused on the AT-cut (which is one type of rotated Y-cut) quartz crystal plates because it is widely produced and has relatively simple couplings of vibration modes at thickness-shear frequencies of the fundamental and overtone modes. The simplified equations through the truncation, correction, and modification of the Mindlin plate equations have been widely accepted for practical applications, and further efforts to expand their applications to similar problems of other material types, such as doubly-rotated quartz crystals, with the SC-cut being a typical and popular one, are also naturally expected. We have found out that the Mindlin plate theory can be truncated and corrected for the SC-cut quartz crystal plates in a manner similar to the AT-cut plates. The analytical results show that the corrected Mindlin plate equations are equally accurate and convenient for obtaining essential design parameters of resonators for the thickness-shear vibrations of SC-cut quartz crystal plates. PMID:24158292

  13. How to accurately bypass damage

    PubMed Central

    Broyde, Suse; Patel, Dinshaw J.

    2016-01-01

    Ultraviolet radiation can cause cancer through DNA damage — specifically, by linking adjacent thymine bases. Crystal structures show how the enzyme DNA polymerase η accurately bypasses such lesions, offering protection. PMID:20577203

  14. Accurate Evaluation of Quantum Integrals

    NASA Technical Reports Server (NTRS)

    Galant, David C.; Goorvitch, D.

    1994-01-01

    Combining an appropriate finite difference method with Richardson's extrapolation results in a simple, highly accurate numerical method for solving a Schr\\"{o}dinger's equation. Important results are that error estimates are provided, and that one can extrapolate expectation values rather than the wavefunctions to obtain highly accurate expectation values. We discuss the eigenvalues, the error growth in repeated Richardson's extrapolation, and show that the expectation values calculated on a crude mesh can be extrapolated to obtain expectation values of high accuracy.

  15. CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.

    PubMed

    Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Cimino, Paola; Penocchio, Emanuele; Puzzarini, Cristina

    2015-09-01

    The structures and relative stabilities as well as the rotational and vibrational spectra of the three low-energy conformers of pyruvic acid (PA) have been characterized using a state-of-the-art quantum-mechanical approach designed for flexible molecules. By making use of the available experimental rotational constants for several isotopologues of the most stable PA conformer, Tc-PA, the semiexperimental equilibrium structure has been derived. The latter provides a reference for the pure theoretical determination of the equilibrium geometries for all conformers, thus confirming for these structures an accuracy of 0.001 Å and 0.1 deg for bond lengths and angles, respectively. Highly accurate relative energies of all conformers (Tc-, Tt-, and Ct-PA) and of the transition states connecting them are provided along with the thermodynamic properties at low and high temperatures, thus leading to conformational enthalpies accurate to 1 kJ mol(-1). Concerning microwave spectroscopy, rotational constants accurate to about 20 MHz are provided for the Tt- and Ct-PA conformers, together with the computed centrifugal-distortion constants and dipole moments required to simulate their rotational spectra. For Ct-PA, vibrational frequencies in the mid-infrared region accurate to 10 cm(-1) are reported along with theoretical estimates for the transitions in the near-infrared range, and the corresponding infrared spectrum including fundamental transitions, overtones, and combination bands has been simulated. In addition to the new data described above, theoretical results for the Tc- and Tt-PA conformers are compared with all available experimental data to further confirm the accuracy of the hybrid coupled-cluster/density functional theory (CC/DFT) protocol applied in the present study. Finally, we discuss in detail the accuracy of computational models fully based on double-hybrid DFT functionals (mainly at the B2PLYP/aug-cc-pVTZ level) that avoid the use of very expensive CC

  16. Differential equation based method for accurate approximations in optimization

    NASA Technical Reports Server (NTRS)

    Pritchard, Jocelyn I.; Adelman, Howard M.

    1990-01-01

    A method to efficiently and accurately approximate the effect of design changes on structural response is described. The key to this method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in most cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacements are used to approximate bending stresses.

  17. The infrared spectrum and vibrational intensity of gaseous dioxygen difluoride (foof)

    NASA Astrophysics Data System (ADS)

    Kim, K. C.; Campbell, G. M.

    1985-07-01

    A complete absorption spectrum of gaseous dioxygen difluoride (FOOF) was obtained using a very long pathlength, temperature-programmable cell and an FT-IR spectrometer. All six fundamental vibrational frequencies were deduced from three fundamental bands and four binary combination bands. A significant deviation of the v frequency is observed from the matrix studies of solid FOOF. The absolute vibrational intensities of observed bands are reported.

  18. Damping Vibration at an Impeller

    NASA Technical Reports Server (NTRS)

    Hager, J. A.; Rowan, B. F.

    1982-01-01

    Vibration of pump shaft is damped at impeller--where vibration-induced deflections are greatest--by shroud and seal. Damping reduces vibrational motion of shaft at bearings and load shaft places on them. Flow through clearance channel absorbs vibration energy.

  19. Vibration Analysis and the Accelerometer

    ERIC Educational Resources Information Center

    Hammer, Paul

    2011-01-01

    Have you ever put your hand on an electric motor or motor-driven electric appliance and felt it vibrate? Ever wonder why it vibrates? What is there about the operation of the motor, or the object to which it is attached, that causes the vibrations? Is there anything "regular" about the vibrations, or are they the result of random causes? In this…

  20. NIF Ambient Vibration Measurements

    SciTech Connect

    Noble, C.R.; Hoehler, M.S., S.C. Sommer

    1999-11-29

    LLNL has an ongoing research and development project that includes developing data acquisition systems with remote wireless communication for monitoring the vibrations of large civil engineering structures. In order to establish the capability of performing remote sensing over an extended period of time, the researchers needed to apply this technology to a real structure. The construction of the National Ignition Facility provided an opportunity to test the data acquisition system on a large structure to monitor whether the facility is remaining within the strict ambient vibration guidelines. This document will briefly discuss the NIF ambient vibration requirements and summarize the vibration measurements performed during the Spring and Summer of 1999. In addition, a brief description of the sensors and the data acquisition systems will be provided in Appendix B.

  1. Fundamental mechanisms of micromachine reliability

    SciTech Connect

    DE BOER,MAARTEN P.; SNIEGOWSKI,JEFFRY J.; KNAPP,JAMES A.; REDMOND,JAMES M.; MICHALSKE,TERRY A.; MAYER,THOMAS K.

    2000-01-01

    Due to extreme surface to volume ratios, adhesion and friction are critical properties for reliability of Microelectromechanical Systems (MEMS), but are not well understood. In this LDRD the authors established test structures, metrology and numerical modeling to conduct studies on adhesion and friction in MEMS. They then concentrated on measuring the effect of environment on MEMS adhesion. Polycrystalline silicon (polysilicon) is the primary material of interest in MEMS because of its integrated circuit process compatibility, low stress, high strength and conformal deposition nature. A plethora of useful micromachined device concepts have been demonstrated using Sandia National Laboratories' sophisticated in-house capabilities. One drawback to polysilicon is that in air the surface oxidizes, is high energy and is hydrophilic (i.e., it wets easily). This can lead to catastrophic failure because surface forces can cause MEMS parts that are brought into contact to adhere rather than perform their intended function. A fundamental concern is how environmental constituents such as water will affect adhesion energies in MEMS. The authors first demonstrated an accurate method to measure adhesion as reported in Chapter 1. In Chapter 2 through 5, they then studied the effect of water on adhesion depending on the surface condition (hydrophilic or hydrophobic). As described in Chapter 2, they find that adhesion energy of hydrophilic MEMS surfaces is high and increases exponentially with relative humidity (RH). Surface roughness is the controlling mechanism for this relationship. Adhesion can be reduced by several orders of magnitude by silane coupling agents applied via solution processing. They decrease the surface energy and render the surface hydrophobic (i.e. does not wet easily). However, only a molecular monolayer coats the surface. In Chapters 3-5 the authors map out the extent to which the monolayer reduces adhesion versus RH. They find that adhesion is independent of

  2. 2008 Vibrational Spectroscopy

    SciTech Connect

    Philip J. Reid

    2009-09-21

    The conference focuses on using vibrational spectroscopy to probe structure and dynamics of molecules in gases, liquids, and interfaces. The goal is to bring together a collection of researchers who share common interests and who will gain from discussing work at the forefront of several connected areas. The intent is to emphasize the insights and understanding that studies of vibrations provide about a variety of systems.

  3. Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

    NASA Astrophysics Data System (ADS)

    Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; Fleming, Graham R.

    2015-05-01

    Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this paper, we present a theoretical formalism to demonstrate the slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. We also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions.

  4. Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

    SciTech Connect

    Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; Fleming, Graham R.

    2015-05-07

    Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this paper, we present a theoretical formalism to demonstrate the slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. We also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions.

  5. Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

    DOE PAGESBeta

    Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; Fleming, Graham R.

    2015-05-07

    Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this report, we present a theoretical formalism to demonstrate themore » slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. In conclusion, we also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions« less

  6. Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

    SciTech Connect

    Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; Fleming, Graham R.

    2015-05-07

    Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this report, we present a theoretical formalism to demonstrate the slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. In conclusion, we also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions

  7. Low energy electron impact vibrational excitation of acetylene

    NASA Astrophysics Data System (ADS)

    Patra, Sigma; Hargreaves, Leigh; Khakoo, Murtadha

    2016-05-01

    Experimental differential cross sections for the vibration excitation of the four fundamental modes of acetylene at low incident electron energies from 1 eV to 20 eV and scattering angles of 10o to 130o will be presented. The results will be compared to results available in the literature. Funded by NSF-AMOP-RUI Grant.

  8. Accurate pose estimation for forensic identification

    NASA Astrophysics Data System (ADS)

    Merckx, Gert; Hermans, Jeroen; Vandermeulen, Dirk

    2010-04-01

    In forensic authentication, one aims to identify the perpetrator among a series of suspects or distractors. A fundamental problem in any recognition system that aims for identification of subjects in a natural scene is the lack of constrains on viewing and imaging conditions. In forensic applications, identification proves even more challenging, since most surveillance footage is of abysmal quality. In this context, robust methods for pose estimation are paramount. In this paper we will therefore present a new pose estimation strategy for very low quality footage. Our approach uses 3D-2D registration of a textured 3D face model with the surveillance image to obtain accurate far field pose alignment. Starting from an inaccurate initial estimate, the technique uses novel similarity measures based on the monogenic signal to guide a pose optimization process. We will illustrate the descriptive strength of the introduced similarity measures by using them directly as a recognition metric. Through validation, using both real and synthetic surveillance footage, our pose estimation method is shown to be accurate, and robust to lighting changes and image degradation.

  9. Force Limited Vibration Testing

    NASA Technical Reports Server (NTRS)

    Scharton, Terry; Chang, Kurng Y.

    2005-01-01

    This slide presentation reviews the concept and applications of Force Limited Vibration Testing. The goal of vibration testing of aerospace hardware is to identify problems that would result in flight failures. The commonly used aerospace vibration tests uses artificially high shaker forces and responses at the resonance frequencies of the test item. It has become common to limit the acceleration responses in the test to those predicted for the flight. This requires an analysis of the acceleration response, and requires placing accelerometers on the test item. With the advent of piezoelectric gages it has become possible to improve vibration testing. The basic equations have are reviewed. Force limits are analogous and complementary to the acceleration specifications used in conventional vibration testing. Just as the acceleration specification is the frequency spectrum envelope of the in-flight acceleration at the interface between the test item and flight mounting structure, the force limit is the envelope of the in-flight force at the interface . In force limited vibration tests, both the acceleration and force specifications are needed, and the force specification is generally based on and proportional to the acceleration specification. Therefore, force limiting does not compensate for errors in the development of the acceleration specification, e.g., too much conservatism or the lack thereof. These errors will carry over into the force specification. Since in-flight vibratory force data are scarce, force limits are often derived from coupled system analyses and impedance information obtained from measurements or finite element models (FEM). Fortunately, data on the interface forces between systems and components are now available from system acoustic and vibration tests of development test models and from a few flight experiments. Semi-empirical methods of predicting force limits are currently being developed on the basis of the limited flight and system test

  10. Splitting of e 2g ground state fundamentals in D 2h deuterium benzenes. Tests of benzene force fields

    NASA Astrophysics Data System (ADS)

    Goodman, Lionel; Nibu, Yoshinori

    1988-02-01

    We report supersonic jet multiphoton ionization (resonant to the 1B 2u state) measurements of the ground state fundamental frequencies for e 2g vibrations 6 and 8 in 13C 6H 6, and in para-C 6H 4D 2, and para-C 6H 2D 4 where 6a and 6b, and 8a and 8b are not degenerate. The splittings for para-C 6H 4D 2 are |ω 6a-ω 6b| = 6.6±0.3, and |ω 8a-ω 8b| = 2.9±0.3 cm -; for para-C 6H 2D 4, |ω 6a-ω 6b| = 3.9±0.3, and |ω 8a-ω 8b| = 8.1 ± 0.5 cm -1. Comparison of the measured and predicted vibrational energy separations for various force fields shows that only complete force fields (no interactive force constants neglected) can even qualitatively reproduce these splittings. Accurate reproduction of 6a-6b energy splittings by the recent Ozkabak-Goodman complete harmonic force field suggests a mechanism for Rosman and Rice's recent observations that in the 1B 2u excited state the higher lying component of the split 6a,b vibrational level has the longer lifetime and that the lifetime difference is correlated with the splitting energy. The lifetime difference is mainly due to kinematic effects arising from harmonic features in the 1B 2u potential surface.

  11. High-level ab initio potential energy surfaces and vibrational energies of H2CS

    NASA Astrophysics Data System (ADS)

    Yachmenev, Andrey; Yurchenko, Sergei N.; Ribeyre, Tristan; Thiel, Walter

    2011-08-01

    Six-dimensional (6D) potential energy surfaces (PESs) of H2CS have been generated ab initio using the recently proposed explicitly correlated (F12) singles and doubles coupled cluster method including a perturbational estimate of connected triple excitations, CCSD(T)-F12b [T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] in conjunction with F12-optimized correlation consistent basis sets. Core-electron correlation, high-order correlation, scalar relativistic, and diagonal Born-Oppenheimer terms were included as additive high-level (HL) corrections. The resulting 6D PESs were represented by analytical functions which were used in variational calculations of the vibrational term values below 5000 cm-1. The best PESs obtained with and without the HL corrections, VQZ-F12* HL and VQZ-F12*, reproduce the fundamental vibrational wavenumbers with mean absolute deviations of 1.13 and 1.22 cm-1, respectively. A detailed analysis of the effects of the HL corrections shows how the VQZ-F12 results benefit from error cancellation. The present purely ab initio PESs will be useful as starting points for empirical refinements towards an accurate "spectroscopic" PES of H2CS.

  12. Vibrational spectroscopy: a tool being developed for the noninvasive monitoring of wound healing

    NASA Astrophysics Data System (ADS)

    Crane, Nicole J.; Elster, Eric A.

    2012-01-01

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

  13. Hydrogen vibrations in austenitic stainless steel

    NASA Astrophysics Data System (ADS)

    Danilkin, S. A.; Delafosse, D.; Fuess, H.; Gavriljuk, V. G.; Ivanov, A.; Magnin, T.; Wipf, H.

    The vibrational modes of hydrogen in fcc Fe-25Cr-20Ni stainless steel with a hydrogen content of 0.33at.% were studied by neutron spectroscopy. Hydrogen doping was performed at 810K in a hydrogen-gas atmosphere of 190bar. Neutron spectra were taken at 2K and 77K with the spectrometer IN1-BeF (ILL, Grenoble). The spectra show the fundamental hydrogen vibration at 130 meV and the second harmonics at 260 meV. The frequencies are higher than in other fcc hydrides. In spite of the cubic symmetry of the octahedral hydrogen positions and the low hydrogen content, the inelastic hydrogen peak has a relatively large width and an asymmetric shape.

  14. Vibrational characterization of the peptide bond

    NASA Astrophysics Data System (ADS)

    Herrebout, W.; Clou, K.; Desseyn, H. O.; Blaton, N.

    2003-01-01

    This article describes the complete vibrational analysis of N, N'-dimethyloxamide, CH 3HNCOCONHCH 3, on basis of the infrared and Raman spectra of four isotopes (H, D, CH 3, CD 3). Force field calculations on the monomers and multimers ( n=5) combined with solid state spectra in the -196 to +100 °C temperature range have been used to obtain a better understanding of the influence of hydrogen bonding on the typical amide fundamentals. The cooperative effect in de series monomer→multimers→solid state at decreasing temperatures has been demonstrated. Nine typical so-called 'amide bands' have been further characterized and special attention has been given to the Amide IV mode. The influence of the CH and CD vibrations on the amide fundamentals, has been studied by comparison with the calculated and experimental fundamentals and P.E.D. values of the CH 3 and CD 3 isotopes. The most important amide bands have further been assigned in X-CONHCH 3 molecules where X=methyl, amide, thioamide, ester, salt, cyanide and acid functional groups.

  15. Vibrational characterization of the peptide bond.

    PubMed

    Herrebout, W; Clou, K; Desseyn, H O; Blaton, N

    2003-01-01

    This article describes the complete vibrational analysis of N,N'-dimethyloxamide, CH3HNCOCONHCH3, on basis of the infrared and Raman spectra of four isotopes (H, D, CH3, CD3). Force field calculations on the monomers and multimers (n = 5) combined with solid state spectra in the -196 to +100 degrees C temperature range have been used to obtain a better understanding of the influence of hydrogen bonding on the typical amide fundamentals. The cooperative effect in de series monomer --> multimers --> solid state at decreasing temperatures has been demonstrated. Nine typical so-called 'amide bands' have been further characterized and special attention has been given to the Amide IV mode. The influence of the CH and CD vibrations on the amide fundamentals, has been studied by comparison with the calculated and experimental fundamentals and P.E.D. values of the CH3 and CD3 isotopes. The most important amide bands have further been assigned in X-CONHCH3 molecules where X = methyl, amide, thioamide, ester, salt, cyanide and acid functional groups. PMID:12509146

  16. Vibrational pooling and constrained equilibration on surfaces

    NASA Astrophysics Data System (ADS)

    Boney, E. T. D.

    In this thesis, we provide a statistical theory for the vibrational pooling and fluorescence time dependence observed in infrared laser excitation of CO on an NaCl surface. The pooling is seen in experiment and in computer simulations. In the theory, we assume a rapid equilibration of the quanta in the substrate and minimize the free energy subject to the constraint at any time t of a fixed number of vibrational quanta N(t). At low incident intensity, the distribution is limited to one-quantum exchanges with the solid and so the Debye frequency of the solid plays a key role in limiting the range of this one-quantum domain. The resulting inverted vibrational equilibrium population depends only on fundamental parameters of the oscillator (oe and oeχe) and the surface (oD and T). Possible applications and relation to the Treanor gas phase treatment are discussed. Unlike the solid phase system, the gas phase system has no Debye-constraining maximum. We discuss the possible distributions for arbitrary N-conserving diatom-surface pairs, and include application to H:Si(111) as an example. Computations are presented to describe and analyze the high levels of infrared laser induced vibrational excitation of a monolayer of absorbed 13CO on a NaCl(100) surface. The calculations confirm that, for situations where the Debye frequency limited n domain restriction approximately holds, the vibrational state population deviates from a Boltzmann population linearly in n, a result that we have derived earlier theoretically for a domain of n restricted to one-phonon transfers. This theoretically understood term, linear in n, dominates the Boltzmann term and is responsible for the inversion of the population of vibrational states, Pn We discuss the one-to-one relationship between N and gamma and the examine the state space of the new distribution function for varied gamma. We derive the Free Energy and effective chemical potential for the vibrational pool. We also find the anti

  17. Observation of vibrational overtones by single molecule resonant photodissociation

    NASA Astrophysics Data System (ADS)

    Shu, Gang; Khanyile, Ncamiso; Brown, Kenneth

    2016-05-01

    Molecular ions sympathetically cooled by a chain of laser-cooled atomic ions are ideal for performing high-precision molecular spectroscopy with applications in astrochemistry and fundamental physics. The same system can be coupled with a broadband laser to perform survey spectroscopy and discover new molecular transitions. Here we present our results using three-ion chains of Ca+ and CaH+ to observe vibrational transitions via resonance enhanced multiphoton dissociation detected by Ca+ fluorescence. Based on theoretical calculations, the observed peaks are assigned to two vibrational overtones corresponding to transitions from the ground vibrational state, ν = 0, to the excited vibrational states, ν = 9 and ν = 10. Our method allows us to track single molecular events, and it can be extended to handle any molecule by monitoring normal mode frequency shifts to detect the dissociation.

  18. Predicted vibrational spectra from anharmonic potential functions

    SciTech Connect

    Dunn, K.M.

    1986-01-01

    The dissertation develops a procedure for predicting vibrational spectra of polyatomic molecules from a combination of theoretical and experimental information. Ab initio quantum chemical calculations provide anharmonic force constants including cubics and diagonal quartics. A variational procedure analogous to configuration interaction is then used to compute eigenvalues of the pure vibrational Hamiltonian. The diagonal quadratic force constants are then adjusted until the calculated fundamental frequencies agree with experiment. The resulting theoretical-experimental force field may then be used to predict the energies of vibrationally excited states. The method is applied to three molecules: hydrogen cyanide, ammonia, and methyl fluoride. For hydrogen cyanide, the dissertation presents predicted energies for all of the vibrationally excited states with up to four quanta of excitation distributed among the four modes. The root-mean-square error is 8.7 cm{sup {minus}1} for the states below 11,000 cm{sup {minus}1}. The force constants for ammonia are adjusted to reproduce the fundamental frequencies of ND{sub 3}. The force constants then predict the energies of states below 7000 cm{sup {minus}1} with an rms error of 5.8 cm{sup {minus}1} for ND{sub 3} and 16.7 cm{sup {minus}1} for NH{sub 3}. Finally, the adjusted force constants for methyl fluoride predict the energies of states below 4100 cm{sup {minus}1} with an rms error of 4.3 cm{sup {minus}1}. These force constants are also used to predict the CH stretching overtone region of CH{sub 3}F and the first, second and third overtone regions of CD{sub 2}FH for which experimental information is not available.

  19. Microwave Spectra of Furazan. IV. Rotation Spectra of Vibrationally Excited States of Perdeuterated Furazan

    NASA Astrophysics Data System (ADS)

    Stiefvater, Otto L.

    1990-10-01

    The pure rotation spectra of molecules in 25 vibrationally excited states of perdeuterated furazan, C2D2N2O, have been studied by double resonance modulation (DRM) microwave spectroscopy. Twelve of these spectra have been correlated, -on the basis of relative intensity measurements under DRM -, with fundamental vibrations as previously established by IR spectroscopy. Rotational parameters for these 12 fundamental levels are reported, and the contributions to the effective rotational constants and to the inertia defect of the ground state of d2 -furazan have been determined for 10 modes of vibration.

  20. Vibration damping for the Segmented Mirror Telescope

    NASA Astrophysics Data System (ADS)

    Maly, Joseph R.; Yingling, Adam J.; Griffin, Steven F.; Agrawal, Brij N.; Cobb, Richard G.; Chambers, Trevor S.

    2012-09-01

    The Segmented Mirror Telescope (SMT) at the Naval Postgraduate School (NPS) in Monterey is a next-generation deployable telescope, featuring a 3-meter 6-segment primary mirror and advanced wavefront sensing and correction capabilities. In its stowed configuration, the SMT primary mirror segments collapse into a small volume; once on location, these segments open to the full 3-meter diameter. The segments must be very accurately aligned after deployment and the segment surfaces are actively controlled using numerous small, embedded actuators. The SMT employs a passive damping system to complement the actuators and mitigate the effects of low-frequency (<40 Hz) vibration modes of the primary mirror segments. Each of the six segments has three or more modes in this bandwidth, and resonant vibration excited by acoustics or small disturbances on the structure can result in phase mismatches between adjacent segments thereby degrading image quality. The damping system consists of two tuned mass dampers (TMDs) for each of the mirror segments. An adjustable TMD with passive magnetic damping was selected to minimize sensitivity to changes in temperature; both frequency and damping characteristics can be tuned for optimal vibration mitigation. Modal testing was performed with a laser vibrometry system to characterize the SMT segments with and without the TMDs. Objectives of this test were to determine operating deflection shapes of the mirror and to quantify segment edge displacements; relative alignment of λ/4 or better was desired. The TMDs attenuated the vibration amplitudes by 80% and reduced adjacent segment phase mismatches to acceptable levels.

  1. Grating vibration sensor with digital direction identification

    NASA Astrophysics Data System (ADS)

    Zhuge, Jingchang; Zeng, Zhoumo; Li, Shuqing; Zhang, Yu; Zhan, Xianglin

    2007-12-01

    In this paper, a new method of direction identification in digital signal processing for seismic wave is introduced. Traditional direction identification method is replaced by a new digital direction identification method without making use of direction identification circuit. For judging whether the direction of vibration changes or not, the relative differences of the amplitude ratio and frequency change of Moire fringe signals at the turning points are two main determining conditions. According to the characteristics of current Moire fringe signals, we can predict the range of relative differences of the amplitude ratio and frequency change of Moire fringe signals at the next turning point. If the Moire fringe signals satisfy any one of two conditions, the possibility of vibration direction changed is extremely large. In order to avoid misinformation, the determination of vibration direction will be made after the confirmation process. Once the change of vibration direction is determined, the turning point will be picked out accurately. Experiments result shows that the solution has advantages of high resolution, high precision, wide dynamic range and low error.

  2. Modelling the vibration of tyre sidewalls

    NASA Astrophysics Data System (ADS)

    Graham, W. R.

    2013-10-01

    The dynamical behaviour of the sidewall has an important influence on tyre vibration characteristics. Nonetheless, it remains crudely represented in many existing models. The current work considers a geometrically accurate, two-dimensional, sidewall description, with a view to identifying potential shortcomings in the approximate formulations and identifying the physical characteristics that must be accounted for. First, the mean stress state under pressurisation and centrifugal loading is investigated. Finite-Element calculations show that, while the loaded sidewall shape remains close to a toroid, its in-plane tensions differ appreciably from the associated analytical solution. This is largely due to the inability of the anisotropic sidewall material to sustain significant azimuthal stress. An approximate analysis, based on the meridional tension alone, is therefore developed, and shown to yield accurate predictions. In conjunction with a set of formulae for the ‘engineering constants’ of the sidewall material, the approximate solutions provide a straightforward and efficient means of determining the base state for the vibration analysis. The latter is implemented via a ‘waveguide’ discretisation of a variational formulation. Its results show that, while the full geometrical description is necessary for a complete and reliable characterisation of the sidewall's vibrational properties, a one-dimensional approximation will often be satisfactory in practice. Meridional thickness variations only become important at higher frequencies (above 500 Hz for the example considered here), and rotational inertia effects appear to be minor at practical vehicle speeds.

  3. Railway ground vibrations induced by wheel and rail singular defects

    NASA Astrophysics Data System (ADS)

    Kouroussis, Georges; Connolly, David P.; Alexandrou, Georgios; Vogiatzis, Konstantinos

    2015-10-01

    Railway local irregularities are a growing source of ground-borne vibration and can cause negative environmental impacts, particularly in urban areas. Therefore, this paper analyses the effect of railway track singular defects (discontinuities) on ground vibration generation and propagation. A vehicle/track/soil numerical railway model is presented, capable of accurately predicting vibration levels. The prediction model is composed of a multibody vehicle model, a flexible track model and a finite/infinite element soil model. Firstly, analysis is undertaken to assess the ability of wheel/rail contact models to accurately simulate the force generation at the wheel/rail contact, in the presence of a singular defect. It is found that, although linear contact models are sufficient for modelling ground vibration on smooth tracks, when singular defects are present higher accuracy wheel/rail models are required. Furthermore, it is found that the variation in wheel/rail force during the singular defect contact depends on the track flexibility, and thus requires a fully coupled vehicle/track/foundation model. Next, a parametric study of ground vibrations generated by singular rail and wheel defects is undertaken. Six shapes of discontinuity are modelled, representing various defect types such as transition zones, switches, crossings, rail joints and wheel flats. The vehicle is modelled as an AM96 train set and it is found that ground vibration levels are highly sensitive to defect height, length and shape.

  4. Diode laser jet spectra and analysis of the ν14 fundamental of 1,1,1,2-tetrafluoroethane (HFC-134a)

    NASA Astrophysics Data System (ADS)

    Snels, Marcel; D'Amico, Giuseppe

    2003-10-01

    High resolution infrared spectra have been measured for mixtures of 1,1,1,2-tetrafluoroethane in Ne, expanded in a supersonic planar jet. The ν14 fundamental is an essentially unperturbed C-type band, exhibiting many Δ Kc=±2 transitions. Accurate excited state rotational and distortion constants have been determined from an analysis of about 1250 transitions, by using Watson's Hamiltonian in the S-reduction. A local perturbation has been observed with a crossing at K'a=11 for J' values between 17 and 18, and could be accounted for by a x-Coriolis interaction with a perturbing vibrational level of A' symmetry at about 1205.53(1) cm -1. Due to the very efficient cooling in the jet, the rotational temperature resulted to be about 20 K, and no evidence of hot-band absorption was found.

  5. Vibrational relaxation of carbon monoxide studied by two-wavelength infrared emission

    NASA Technical Reports Server (NTRS)

    Chackerian, C., Jr.

    1973-01-01

    Experimental results are presented for the vibrational relaxation of pure carbon monoxide behind incident shock waves over the temperature range 4000 to 6300 K. The data were obtained as infrared emission from the fundamental and overtone vibrational band systems (in some of the experiments the two-band systems were recorded simultaneously). The data are consistent with present theories for the vibrational relaxation of diatomic molecules and can be interpreted in terms of an initial Boltzmann vibrational distribution relaxing toward final equilibrium via a continuous sequence of intermediate Boltzmann distributions.

  6. Ablative Thermal Protection System Fundamentals

    NASA Technical Reports Server (NTRS)

    Beck, Robin A. S.

    2013-01-01

    This is the presentation for a short course on the fundamentals of ablative thermal protection systems. It covers the definition of ablation, description of ablative materials, how they work, how to analyze them and how to model them.

  7. Fundamental aspects of and failure modes in high-temperature composites

    NASA Technical Reports Server (NTRS)

    Chamis, Christos C.; Ginty, Carol A.

    1990-01-01

    Fundamental aspects of and attendant failure mechanisms for high temperature composites are summarized. These include: (1) in-situ matrix behavior; (2) load transfer; (3) limits on matrix ductility to survive a given number of cyclic loadings; (4) fundamental parameters which govern thermal stresses; (5) vibration stresses; and (6) impact resistance. The resulting guidelines are presented in terms of simple equations which are suitable for the preliminary assessment of the merits of a particular high temperature composite in a specific application.

  8. Focal vibration in neurorehabilitation.

    PubMed

    Murillo, N; Valls-Sole, J; Vidal, J; Opisso, E; Medina, J; Kumru, H

    2014-04-01

    During the last decade, many studies have been carried out to understand the effects of focal vibratory stimuli at various levels of the central nervous system and to study pathophysiological mechanisms of neurological disorders as well as the therapeutic effects of focal vibration in neurorehabilitation. This review aimed to describe the effects of focal vibratory stimuli in neurorehabilitation including the neurological diseases or disorders like stroke, spinal cord injury, multiple sclerosis, Parkinson's' disease and dystonia. In conclusion, focal vibration stimulation is well tolerated, effective and easy to use, and it could be used to reduce spasticity, to promote motor activity and motor learning within a functional activity, even in gait training, independent from etiology of neurological pathology. Further studies are needed in the future well-designed trials with bigger sample size to determine the most effective frequency, amplitude and duration of vibration application in the neurorehabilitation. PMID:24842220

  9. Cyclone vibration effects

    SciTech Connect

    Gray, D.C.; Tillery, M.I.

    1981-09-01

    A Government Accounting Office review of coal mine dust sampling procedures recommended studies be performed to determine accuracy and precision of dust measurements taken with current equipment. The effects of vibration on the 10-mm Dorr-Oliver nylon cyclone run at a flow rate of 2 L/min were investigated. A total of 271 samples were taken during 95 tests. All tests lasted about 7 h each and were performed inside a 19 l capacity aerosol chamber. Coal dust concentrations of about 2 mg/m/SUP/3 in air and a respirable fraction of 25-30% were used. The effects of a variety of vibration frequencies and stroke lengths were tested in two modes (horizontal and vertical). At most frequencies and stroke lengths, vibration was found to have an insignificant effect on cyclone performance.

  10. Fiber optic vibration sensor

    DOEpatents

    Dooley, J.B.; Muhs, J.D.; Tobin, K.W.

    1995-01-10

    A fiber optic vibration sensor utilizes two single mode optical fibers supported by a housing with one optical fiber fixedly secured to the housing and providing a reference signal and the other optical fiber having a free span length subject to vibrational displacement thereof with respect to the housing and the first optical fiber for providing a signal indicative of a measurement of any perturbation of the sensor. Damping or tailoring of the sensor to be responsive to selected levels of perturbation is provided by altering the diameter of optical fibers or by immersing at least a portion of the free span length of the vibration sensing optical fiber into a liquid of a selected viscosity. 2 figures.

  11. Fiber optic vibration sensor

    DOEpatents

    Dooley, Joseph B.; Muhs, Jeffrey D.; Tobin, Kenneth W.

    1995-01-01

    A fiber optic vibration sensor utilizes two single mode optical fibers supported by a housing with one optical fiber fixedly secured to the housing and providing a reference signal and the other optical fiber having a free span length subject to vibrational displacement thereof with respect to the housing and the first optical fiber for providing a signal indicative of a measurement of any perturbation of the sensor. Damping or tailoring of the sensor to be responsive to selected levels of perturbation is provided by altering the diameter of optical fibers or by immersing at least a portion of the free span length of the vibration sensing optical fiber into a liquid of a selected viscosity.

  12. Digital vibration control techniques

    NASA Technical Reports Server (NTRS)

    Chapman, P.; Kim, B. K.; Boctor, W.

    1974-01-01

    Analog vibration control techniques are reviewed and are compared with digital techniques. The advantages of the digital methods over the analog methods are demonstrated. The following topics are covered: (1) methods of computer-controlled random vibration and reverberation acoustic testing; (2) methods of computer-controlled sinewave vibration testing; and (3) methods of computer-controlled shock testing. Basic concepts are stressed rather than specific techniques or equipment. General algorithms are described in the form of block diagrams and flow diagrams. Specific problems and potential problems are discussed. The material is computer sciences oriented but is kept at a level that facilitates an understanding of the basic concepts of computer-controlled induced environmental test systems.

  13. Externally tuned vibration absorber

    DOEpatents

    Vincent, Ronald J.

    1987-09-22

    A vibration absorber unit or units are mounted on the exterior housing of a hydraulic drive system of the type that is powered from a pressure wave generated, e.g., by a Stirling engine. The hydraulic drive system employs a piston which is hydraulically driven to oscillate in a direction perpendicular to the axis of the hydraulic drive system. The vibration absorbers each include a spring or other resilient member having one side affixed to the housing and another side to which an absorber mass is affixed. In a preferred embodiment, a pair of vibration absorbers is employed, each absorber being formed of a pair of leaf spring assemblies, between which the absorber mass is suspended.

  14. Improved estimation of random vibration loads in launch vehicles

    NASA Technical Reports Server (NTRS)

    Mehta, R.; Erwin, E.; Suryanarayan, S.; Krishna, Murali M. R.

    1993-01-01

    Random vibration induced load is an important component of the total design load environment for payload and launch vehicle components and their support structures. The current approach to random vibration load estimation is based, particularly at the preliminary design stage, on the use of Miles' equation which assumes a single degree-of-freedom (DOF) system and white noise excitation. This paper examines the implications of the use of multi-DOF system models and response calculation based on numerical integration using the actual excitation spectra for random vibration load estimation. The analytical study presented considers a two-DOF system and brings out the effects of modal mass, damping and frequency ratios on the random vibration load factor. The results indicate that load estimates based on the Miles' equation can be significantly different from the more accurate estimates based on multi-DOF models.

  15. Passive and Active Vibration Control With Piezoelectric Fiber Composites

    SciTech Connect

    Vigier, Yves; Agbossou, Amen; Richard, Claude

    2002-07-01

    The possibility of dissipating mechanical energy with piezoelectric fiber composites (PFC) is investigated. The techniques for manufacturing an active beam with integrated (PFC) are presented and applied to a cantilevered beam experiment. We evaluated experimentally the performances of the active beam in passive energy dissipation. Three vibration cases were analysed: electrodes of the PFCs are (i) in open circuit, (ii) short circuit and (iii) shunted with electrical impedance designed to dissipate the electrical energy, which has been converted from the beam mechanical energy by the PFCs. Then we presented numerical models to analyze the vibration of active beams connect to electrical impedance. The proposed models point out with an accurate order of magnitude the change in vibration amplitude of the analysed beam. Hence we validate experimentally and numerically the concept of vibration control with PFCs and point out some new contributions of PFCs in active or passive damping. (authors)

  16. Reduction of vortex-induced vibration in vane geometries

    NASA Astrophysics Data System (ADS)

    Liu, B. L.; O'Farrell, J. M.; Lowrey, G. A.; Nesman, Tomas E.

    Computations using a time-accurate, compressible Navier-Stokes flow model were conducted to analyze both unsteady laminar and turbulent flows over two curved configurations of vanes which were shaped to treat a 4.0 kHz vibration problem which has occurred in several SSMEs. This problem involves vortex shedding from vanes which causes excessive vane vibration and cracking. The original vane configuration exhibited strong flow-induced vibrations at a Strouhal number near 0.19 for a the first bending mode excitation. Scalloping of the leading edge raised the frequency of the vane's first torsional mode, which in turn increased the onset flow velocity at lock-in. Beveling the vane's trailing edge eliminated vortex shedding at the trailing edge, which decoupled the flow oscillation from the vibrating wave. A modified vane configuration with a beveled trailing edge at a 30 deg angle was also studied.

  17. Vibrational spectroscopy of resveratrol

    NASA Astrophysics Data System (ADS)

    Billes, Ferenc; Mohammed-Ziegler, Ildikó; Mikosch, Hans; Tyihák, Ernő

    2007-11-01

    In this article the authors deal with the experimental and theoretical interpretation of the vibrational spectra of trans-resveratrol (3,5,4'-trihydroxy- trans-stilbene) of diverse beneficial biological activity. Infrared and Raman spectra of the compound were recorded; density functional calculations were carried out resulting in the optimized geometry and several properties of the molecule. Based on the calculated force constants, a normal coordinate analysis yielded the character of the vibrational modes and the assignment of the measured spectral bands.

  18. The Torsional Fundamental Band of Methylformate

    NASA Astrophysics Data System (ADS)

    Tudorie, M.; Ilyushin, V.; Vander Auwera, J.; Pirali, O.; Roy, P.; Huet, T. R.

    2011-06-01

    Methylformate (HCOOCH_3) is one of the most important molecules in astrophysics, first observed in 1975. The rotational structure of its ground and first excited torsional states are well known from millimeter wave measurements. However, some of the torsional parameters are still not precisely determined because information on the torsional vibrational frequency v_t = 1-0 is missing. To overcome that problem, the far infrared spectrum of HCOOCH_3 was recorded with a 150 m optical path in a White cell and a Bruker IFS 125 HR Fourier transform spectrometer at the AILES beamline of the synchrotron SOLEIL facility. The analysis of the very weak fundamental torsional band v_t = 1-0 observed around 130 Cm-1 was carried out. It led to the first precise determination of the torsional barrier height and the dipole moment induced by the torsional motion. This work is partly supported by the "Programme National de Physico-Chimie du Milieu Interstellaire" (PCMI-CNRS) and by the contract ANR-BLAN-08-0054. R.D. Brown, J.G. Crofts, P.D. Godfrey, F.F. Gardner, B.J. Robinson, J.B. Whiteoak, Astrophys. J. 197 (1975) L29-L31. See V. Ilyushin, A. Kryvda, E. Alekseev, J. Mol. Spectrosc. 255 (2009) 32-38, and references therein.

  19. Important Nearby Galaxies without Accurate Distances

    NASA Astrophysics Data System (ADS)

    McQuinn, Kristen

    2014-10-01

    The Spitzer Infrared Nearby Galaxies Survey (SINGS) and its offspring programs (e.g., THINGS, HERACLES, KINGFISH) have resulted in a fundamental change in our view of star formation and the ISM in galaxies, and together they represent the most complete multi-wavelength data set yet assembled for a large sample of nearby galaxies. These great investments of observing time have been dedicated to the goal of understanding the interstellar medium, the star formation process, and, more generally, galactic evolution at the present epoch. Nearby galaxies provide the basis for which we interpret the distant universe, and the SINGS sample represents the best studied nearby galaxies.Accurate distances are fundamental to interpreting observations of galaxies. Surprisingly, many of the SINGS spiral galaxies have numerous distance estimates resulting in confusion. We can rectify this situation for 8 of the SINGS spiral galaxies within 10 Mpc at a very low cost through measurements of the tip of the red giant branch. The proposed observations will provide an accuracy of better than 0.1 in distance modulus. Our sample includes such well known galaxies as M51 (the Whirlpool), M63 (the Sunflower), M104 (the Sombrero), and M74 (the archetypal grand design spiral).We are also proposing coordinated parallel WFC3 UV observations of the central regions of the galaxies, rich with high-mass UV-bright stars. As a secondary science goal we will compare the resolved UV stellar populations with integrated UV emission measurements used in calibrating star formation rates. Our observations will complement the growing HST UV atlas of high resolution images of nearby galaxies.

  20. Fundamental bands of S(32)O2(16)

    NASA Technical Reports Server (NTRS)

    Fox, K.; Tejwani, G. D. T.; Corice, R. J., Jr.

    1972-01-01

    The infrared-active vibration-rotation fundamentals of sulfur dioxide were measured with moderately high spectral resolution. Quantum number assignments were made for spectral lines from J = O to 57, by comparison with theoretically computed spectra which include the effects of centrifugal distortion. The following values for the band centers were determined: nu sub 1 = 1151.65 + or - 0.10/cm, nu sub 2 = 517.75 + or - 0.10/cm, and nu sub 3 = 1362.00 + or - 0.10/cm. Intensities of the observed lines have also been computed. Dipole moment derivatives were obtained.

  1. Vibration Propagation in Spider Webs

    NASA Astrophysics Data System (ADS)

    Hatton, Ross; Otto, Andrew; Elias, Damian

    Due to their poor eyesight, spiders rely on web vibrations for situational awareness. Web-borne vibrations are used to determine the location of prey, predators, and potential mates. The influence of web geometry and composition on web vibrations is important for understanding spider's behavior and ecology. Past studies on web vibrations have experimentally measured the frequency response of web geometries by removing threads from existing webs. The full influence of web structure and tension distribution on vibration transmission; however, has not been addressed in prior work. We have constructed physical artificial webs and computer models to better understand the effect of web structure on vibration transmission. These models provide insight into the propagation of vibrations through the webs, the frequency response of the bare web, and the influence of the spider's mass and stiffness on the vibration transmission patterns. Funded by NSF-1504428.

  2. Fundamental Equation of State for Deuterium

    SciTech Connect

    Richardson, I. A.; Leachman, J. W.; Lemmon, E. W.

    2014-03-15

    World utilization of deuterium is anticipated to increase with the rise of fusion-energy machines such as ITER and NIF. We present a new fundamental equation of state for the thermodynamic properties of fluid deuterium. Differences between thermodynamic properties of orthodeuterium, normal deuterium, and paradeuterium are described. Separate ideal-gas functions were fitted for these separable forms together with a single real-fluid residual function. The equation of state is valid from the melting line to a maximum pressure of 2000 MPa and an upper temperature limit of 600 K, corresponding to available experimental measurements. The uncertainty in predicted density is 0.5% over the valid temperature range and pressures up to 300 MPa. The uncertainties of vapor pressures and saturated liquid densities are 2% and 3%, respectively, while speed-of-sound values are accurate to within 1% in the liquid phase.

  3. Future fundamental combustion research for aeropropulsion systems

    NASA Technical Reports Server (NTRS)

    Mularz, E. J.

    1985-01-01

    Physical fluid mechanics, heat transfer, and chemical kinetic processes which occur in the combustion chamber of aeropropulsion systems were investigated. With the component requirements becoming more severe for future engines, the current design methodology needs the new tools to obtain the optimum configuration in a reasonable design and development cycle. Research efforts in the last few years were encouraging but to achieve these benefits research is required into the fundamental aerothermodynamic processes of combustion. It is recommended that research continues in the areas of flame stabilization, combustor aerodynamics, heat transfer, multiphase flow and atomization, turbulent reacting flows, and chemical kinetics. Associated with each of these engineering sciences is the need for research into computational methods to accurately describe and predict these complex physical processes. Research needs in each of these areas are highlighted.

  4. Constraining fundamental physics with future CMB experiments

    SciTech Connect

    Galli, Silvia; Martinelli, Matteo; Melchiorri, Alessandro; Pagano, Luca; Sherwin, Blake D.; Spergel, David N.

    2010-12-15

    The Planck experiment will soon provide a very accurate measurement of cosmic microwave background anisotropies. This will let cosmologists determine most of the cosmological parameters with unprecedented accuracy. Future experiments will improve and complement the Planck data with better angular resolution and better polarization sensitivity. This unexplored region of the CMB power spectrum contains information on many parameters of interest, including neutrino mass, the number of relativistic particles at recombination, the primordial helium abundance, and the injection of additional ionizing photons by dark matter self-annihilation. We review the imprint of each parameter on the CMB and forecast the constraints achievable by future experiments by performing a Monte Carlo analysis on synthetic realizations of simulated data. We find that next generation satellite missions such as CMBPol could provide valuable constraints with a precision close to that expected in current and near future laboratory experiments. Finally, we discuss the implications of this intersection between cosmology and fundamental physics.

  5. A spectral atlas of the nu(sub 12) fundamental of (13)C(12)CH6 in the 12 micron region

    NASA Technical Reports Server (NTRS)

    Weber, Mark; Reuter, Dennis C.; Sirota, J. Marcos; Blass, William E.; Hillman, John J.

    1994-01-01

    The recent discovery of the minor isotopomer of ethane, (13)C(12)CH6, in the planetary atmospheres of Jupiter and Neptune, added ethane to the molecules which can be used to determine isotopic (12)C(12)C ratios for the jovian planets. The increased spectral resolution and coverage of the IR and far-IR instruments to be carried on the Cassini mission to Saturn and Titan may enable the detection of the minor isotopomer. Accurate frequency and cross-section measurements of the nu(sub 12) fundamental under controlled laboratory condition are important to interpret current and future planetary spectra. High resolution spectra of the minor isotopomer (13)C(12)CH6 have been recorded in the 12.2 micron region using the Kitt Peak Fourier Transform (FTS) and the Goddard Tunable Diode Laser spectrometer (TDL). In a global fit to 19 molecular constants in a symmetric top Hamiltonian, transition frequencies of the nu(sub 12) fundamental ranging up to J=35 and K=20 have been determined with a standard deviation of less than 0.0005 cm(exp -1). From selected line intensity measurements, a vibrational dipole moment for the nu(sub 12) fundamental has been derived. Observed and calculated spectra covering the region from 740 cm(exp -1) and to 910 cm(exp -1) are presented. A compilation of transition frequencies, line intensities, and lower state energies are included for general use in the astronomical community.

  6. Laryngeal High-Speed Videoendoscopy: Rationale and Recommendation for Accurate and Consistent Terminology

    ERIC Educational Resources Information Center

    Deliyski, Dimitar D.; Hillman, Robert E.; Mehta, Daryush D.

    2015-01-01

    Purpose: The authors discuss the rationale behind the term "laryngeal high-speed videoendoscopy" to describe the application of high-speed endoscopic imaging techniques to the visualization of vocal fold vibration. Method: Commentary on the advantages of using accurate and consistent terminology in the field of voice research is…

  7. High-resolution infrared spectrum of triacetylene: The ν5 state revisited and new vibrational states

    NASA Astrophysics Data System (ADS)

    Doney, K. D.; Zhao, D.; Linnartz, H.

    2015-10-01

    New data are presented that follow from a high-resolution survey, from 3302 to 3352 cm-1, through expanding acetylene plasma, and covering the Csbnd H asymmetric (ν5) fundamental band of triacetylene (HC6H). Absorption signals are recorded using continuous wave cavity ring-down spectroscopy (cw-CRDS). A detailed analysis of the resulting spectra allows revisiting the molecular parameters of the ν5 fundamental band in terms of interactions with a perturbing state, which is observed for the first time. Moreover, four fully resolved hot bands (501 1011, 501 1111, 501 1311, and 101 801 1110), with band origins at 3328.5829(2), 3328.9994(2), 3328.2137(2) and 3310.8104(2) cm-1, respectively, are reported for the first time. These involve low lying bending vibrations that have been studied previously, which guarantees unambiguous identifications. Combining available data allows to derive accurate molecular parameters, both for the ground state as well as the excited states involved in the bands.

  8. C0 Vibrational analysis

    SciTech Connect

    Moore, Craig D.; Johnson, Todd; Martens, Mike; Syphers, Mike; McCrory, E.; McGee, Mike; Reilly, Rob; /Fermilab

    1999-08-01

    This is an attempt to document some of the measurements and analysis relating to the modulation of the spill due to the vibration of the magnets in the new C0 area. Not all of the relevant graphs were saved at the time, however an attempt has been made to show representative illustrations albeit not in the proper chronological order.

  9. Compact Vibration Damper

    NASA Technical Reports Server (NTRS)

    Ivanco, Thomas G. (Inventor)

    2014-01-01

    A vibration damper includes a rigid base with a mass coupled thereto for linear movement thereon. Springs coupled to the mass compress in response to the linear movement along either of two opposing directions. A converter coupled to the mass converts the linear movement to a corresponding rotational movement. A rotary damper coupled to the converter damps the rotational movement.

  10. Polyatomic molecule vibrations

    NASA Technical Reports Server (NTRS)

    1976-01-01

    Polyatomic molecule vibrations are analyzed as harmonic vibrations along normal coordinates. The energy eigenvalues are found for linear and nonlinear symmetric triatomic molecules for valence bond models of the potential function with arbitrary coupling coefficients; such models can usually be fitted to observed energy levels with reasonably good accuracy. Approximate normal coordinates for the H2O molecule are discussed. Degenerate vibrational modes such as occur in CO2 are analyzed and expressions for Fermi resonance between close-lying states of the same symmetry are developed. The bending modes of linear triatomic molecules are expressed in terms of Laguerre polynomials in cylindrical coordinates as well as in terms of Hermite polynomials in Cartesian coordinates. The effects of large-amplitude bending such as occur in the C3 molecule are analyzed, along with anharmonic effects, which split the usually degenerate bending mode energy levels. Finally, the vibrational frequencies, degeneracies, and symmetry properties of XY3, X2Y2, and XY4 type molecules are discussed.

  11. Blade Vibration Measurement System

    NASA Technical Reports Server (NTRS)

    Platt, Michael J.

    2014-01-01

    The Phase I project successfully demonstrated that an advanced noncontacting stress measurement system (NSMS) could improve classification of blade vibration response in terms of mistuning and closely spaced modes. The Phase II work confirmed the microwave sensor design process, modified the sensor so it is compatible as an upgrade to existing NSMS, and improved and finalized the NSMS software. The result will be stand-alone radar/tip timing radar signal conditioning for current conventional NSMS users (as an upgrade) and new users. The hybrid system will use frequency data and relative mode vibration levels from the radar sensor to provide substantially superior capabilities over current blade-vibration measurement technology. This frequency data, coupled with a reduced number of tip timing probes, will result in a system capable of detecting complex blade vibrations that would confound traditional NSMS systems. The hardware and software package was validated on a compressor rig at Mechanical Solutions, Inc. (MSI). Finally, the hybrid radar/tip timing NSMS software package and associated sensor hardware will be installed for use in the NASA Glenn spin pit test facility.

  12. Nonlinear vibrational microscopy

    DOEpatents

    Holtom, Gary R.; Xie, Xiaoliang Sunney; Zumbusch, Andreas

    2000-01-01

    The present invention is a method and apparatus for microscopic vibrational imaging using coherent Anti-Stokes Raman Scattering or Sum Frequency Generation. Microscopic imaging with a vibrational spectroscopic contrast is achieved by generating signals in a nonlinear optical process and spatially resolved detection of the signals. The spatial resolution is attained by minimizing the spot size of the optical interrogation beams on the sample. Minimizing the spot size relies upon a. directing at least two substantially co-axial laser beams (interrogation beams) through a microscope objective providing a focal spot on the sample; b. collecting a signal beam together with a residual beam from the at least two co-axial laser beams after passing through the sample; c. removing the residual beam; and d. detecting the signal beam thereby creating said pixel. The method has significantly higher spatial resolution then IR microscopy and higher sensitivity than spontaneous Raman microscopy with much lower average excitation powers. CARS and SFG microscopy does not rely on the presence of fluorophores, but retains the resolution and three-dimensional sectioning capability of confocal and two-photon fluorescence microscopy. Complementary to these techniques, CARS and SFG microscopy provides a contrast mechanism based on vibrational spectroscopy. This vibrational contrast mechanism, combined with an unprecedented high sensitivity at a tolerable laser power level, provides a new approach for microscopic investigations of chemical and biological samples.

  13. Two-photon vibrational excitation of air by long-wave infrared laser pulses

    NASA Astrophysics Data System (ADS)

    Palastro, J. P.; Peñano, J.; Johnson, L. A.; Hafizi, B.; Wahlstrand, J. K.; Milchberg, H. M.

    2016-08-01

    Ultrashort long-wave infrared (LWIR) laser pulses can resonantly excite vibrations in N2 and O2 through a two-photon transition. The absorptive vibrational component of the ultrafast optical nonlinearity grows in time, starting smaller than but quickly surpassing the electronic, rotational, and vibrational refractive components. The growth of the vibrational component results in a novel mechanism of third-harmonic generation, providing an additional two-photon excitation channel, fundamental + third harmonic. The original and emergent two-photon excitations drive the resonance exactly out of phase, causing spatial decay of the absorptive vibrational nonlinearity. This nearly eliminates two-photon vibrational absorption. Here we present simulations and analytical calculations demonstrating how these processes modify the ultrafast optical nonlinearity in air. The results reveal nonlinear optical phenomena unique to the LWIR regime of ultrashort pulse propagation in the atmosphere.

  14. Bond-selected chemistry: Vibrational state control of photodissociation and bimolecular reaction

    SciTech Connect

    Crim, F.F.

    1996-08-01

    Controlling chemical reactions with light rests on the idea of exciting a vibration that becomes the reaction coordinate in subsequent chemistry. Vibrational excitation techniques such as infrared or stimulated Raman excitation of fundamental vibrations or vibrational overtone excitation of higher levels permit the preferential cleavage of a bond in a photodissociation or bimolecular reaction. The key to bond-selected chemistry is the initial preparation of a suitable vibrational state followed, in the case of bond-selected photodissociation, by electronic excitation or, in the case of bond-selected bimolecular reaction, by collision with a reactive atom. Such experiments demonstrate bond-selected chemistry, permit detailed comparison to theory, and reveal general principles of vibrational state control of chemical reactions. 76 refs., 8 figs.

  15. High-Temperature Vibration Damper

    NASA Technical Reports Server (NTRS)

    Clarke, Alan; Litwin, Joel; Krauss, Harold

    1987-01-01

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

  16. Vibration characteristics of ultrasonic complex vibration for hole machining

    NASA Astrophysics Data System (ADS)

    Asami, Takuya; Miura, Hikaru

    2012-05-01

    Complex vibration sources that use diagonal slits as a longitudinal-torsional vibration converter have been applied to ultrasonic motors, ultrasonic rock drilling, and ultrasonic welding. However, there are few examples of the application of these sources to ultrasonic machining in combination with an abrasive. Accordingly, a new method has been developed for machining of holes in brittle materials by using the ultrasonic longitudinal and torsional vibration of a hollow-type stepped horn with a diagonal slit vibration converter. In this paper, we compared vibration of a uniform rod and a hollow-type stepped horn, both with diagonal slits, when the conditions of the diagonal slits are constant.

  17. Time-dependent Navier-Stokes computations for flow-induced vibrations of vanes

    NASA Astrophysics Data System (ADS)

    Liu, B. L.; O'Farrel, J. M.; Holt, J. B.; Dougherty, N. S.

    Flows over two curved vane configurations were computed using a time-accurate compressible Navier-Stokes flow model. One configuration showed the presence of strong flow-induced vibrations at Strouhal numbers near 0.19 and 0.38 for bending and torsional excitation. In the other configuration, a simple modification reduced both types of response. Laminar flows were analyzed for the effects of flow-induced vibrations, and flow fields were solved for a rigid vane and a vane undergoing forced vibrations at prescribed amplitude and frequency simulating vibration response to a coupled vortex-shedding/elastic motion feedback cycle.

  18. An accurate model potential for alkali neon systems.

    PubMed

    Zanuttini, D; Jacquet, E; Giglio, E; Douady, J; Gervais, B

    2009-12-01

    We present a detailed investigation of the ground and lowest excited states of M-Ne dimers, for M=Li, Na, and K. We show that the potential energy curves of these Van der Waals dimers can be obtained accurately by considering the alkali neon systems as one-electron systems. Following previous authors, the model describes the evolution of the alkali valence electron in the combined potentials of the alkali and neon cores by means of core polarization pseudopotentials. The key parameter for an accurate model is the M(+)-Ne potential energy curve, which was obtained by means of ab initio CCSD(T) calculation using a large basis set. For each MNe dimer, a systematic comparison with ab initio computation of the potential energy curve for the X, A, and B states shows the remarkable accuracy of the model. The vibrational analysis and the comparison with existing experimental data strengthens this conclusion and allows for a precise assignment of the vibrational levels. PMID:19968334

  19. Concorde noise-induced building vibrations: John F. Kennedy International Airport

    NASA Technical Reports Server (NTRS)

    Mayes, W. H.; Stephens, D. G.; Deloach, R.; Cawthorn, J. M.; Holmes, H. K.; Lewis, R. B.; Holliday, B. G.; Ward, D. W.; Miller, W. T.

    1978-01-01

    Outdoor and indoor noise levels resulting from aircraft flyovers and certain nonaircraft events were recorded at eight homesites and a school along with the associated vibration levels in the walls, windows, and floors at these test sites. Limited subjective tests were conducted to examine the human detection and annoyance thresholds for building vibration and rattle caused by aircraft noise. Both vibration and rattle were detected subjectively in several houses for some operations of both the Concorde and subsonic aircraft. Seated subjects more readily detected floor vibrations than wall or window vibrations. Aircraft noise generally caused more window vibrations than common nonaircraft events such as walking and closing doors. Nonaircraft events and aircraft flyovers resulted in comparable wall vibration levels, while floor vibrations were generally greater for nonaircraft events than for aircraft flyovers. The relationship between structural vibration and aircraft noise is linear, with vibration levels being accurately predicted from overall sound pressure levels (OASPL) measured near the structure. Relatively high levels of structural vibration measured during Concorde operations are due more to higher OASPL levels than to unique Concorde-source characteristics.

  20. Inaudible temporomandibular joint vibrations.

    PubMed

    Widmalm, Sven E; Bae, Hanna E K; Djurdjanovic, Dragan; McKay, Duane C

    2006-07-01

    The aim was to test the hypothesis that inaudible vibrations with significant amounts of energy increasing during jaw movements can be recorded in the temporomandibular joint (TMJ) area. Twenty one subjects, who could perform wide opening movements without feeling discomfort, 12 with and 9 without TMJ sounds audible at conventional auscultation with a stethoscope, were included. Recordings were made during opening-closing, 2/s without tooth contact, and during mandibular rest, using accelerometers with a flat frequency response between the filter cutoff frequencies 0.1 Hz and 1000 Hz. The signals were digitized using a 24 bits card and sampled with the rate 96000 Hz. Power spectral analyses, and independent and paired samples t-tests were used in the analysis of the vibration power observed in frequency bands corresponding to audible and inaudible frequencies. An alpha-level of 5% was chosen for accepting a difference as being significant. In the group with audible sounds, about 47% of the total vibration energy was in the inaudible area below 20 Hz during opening-closing and about 76% during mandibular rest. In the group without audible sounds, the corresponding proportions were significantly different, 85% vs. 69%. The energy content of the vibrations, both those below and those above 20 Hz, increased significantly during jaw movement in both groups. Furthermore, percentage of signal energy above 20 Hz showed a noticeable increase in the group of subjects with audible sounds. This can physically be explained by decreased damping properties of damaged tissues surrounding the TMJ. Vibrations in the TMJ area can be observed with significant portions in the inaudible area below 20 Hz both during mandibular rest and during jaw movements whether or not the subjects have audible joint sounds. Further studies are needed to identify sources and evaluate possible diagnostic value. PMID:16933462

  1. Vibrational characteristics of harp soundboards.

    PubMed

    Waltham, Chris; Kotlicki, Andrzej

    2008-09-01

    Harps exist in different forms, from large factory-made concert harps to small hand-made folk harps. This variety presents both a challenge and an opportunity for acousticians. The musical quality of a harp depends on many factors, but key among these is the soundboard. This work sets out to define some general desirable qualities of a harp soundboard. First, in order to understand the relationship between the vibrational behavior of a bare soundboard and that of a completed instrument, a 36-string harp was built from scratch. Measurements were made at each stage of construction, and the results showed how the bare soundboard properties affect those of the finished harp. Second, the soundboards of several harps of different sizes were assessed by measuring the admittances along the string bar. These data showed that one relationship crucial to the quality of the soundboard is that between the modal shapes and modal frequencies of the soundboard, and the position and fundamental frequencies of the strings attached to it. A general statement is made about this relationship, one which should be of use to harp makers. PMID:19045667

  2. 146 Kepler-Lamost targets fundamental parameters

    NASA Astrophysics Data System (ADS)

    Wu, Yaqian

    2015-08-01

    Accurate stellar fundamental parameters with high precision are important for distinguishing stellar populationand star study.Turn-off stars are in the relatively vital stellar evolution state. Studying turn-off stars can help us to have a more comprehensive understand of the stellar physics.With the help of observation provided by Lamost project, we obtain atmospheric parameters of 146 turn-off stars from LSP3 pipeline. Combined with stellar pulsation data from Kepler, we can get asteroseismic characteristic of stars,such as Δν and νmax.In this paper,we constructed a grid of evolutionary models, with the mass range from 0.8 to 2.5 M⊙ and metallicities Zini = 0.0085, 0.0105, 0.0130, 0.0165, 0.0200, 0.0250, 0.0300, 0.0400 (i.e.[Fe/H] from -0.3 to 0.4dex).All evolutionary tracks were started in the pre-main sequence birth line and ended at the base of Red Giant Branch.Based on the stellar model grid we constructed,as well as Kepler-Lamost observations, we obtained fundamental parameters of 146 around turn-off stars, and found that 112 targets lied in turn-off state or in the Main Sequence,15 targets are subgiant stars and 7 targets have evolved to the red giants stage.Then we use pulsation code(JIG) of Guenther to extract theorical individual frequencies and calculate theorical Δν.Meanwhile we obtained more precise fundamental parameters of these stars.

  3. Free vibration analysis of partially filled liquid storage tanks

    NASA Astrophysics Data System (ADS)

    Tang, Yu; Chang, Y. W.

    A study on the free vibration analysis of partially filled liquid storage tanks is presented. The tanks considered are the upright circular cylindrical tanks that are rigidly supported at the base. The top of the tanks are either free or constrained. Two types of constraints are considered, namely, hinged and roller support. The governing differential equations for the tank-liquid system are obtained by application of the Rayleigh-Ritz procedure in combination with Lagrange's equation. The response functions examined include the frequency of the fundamental mode of vibration of the tank-liquid system and the associated modal pressure.

  4. Chladni's patterns for random vibration of a plate.

    NASA Technical Reports Server (NTRS)

    Crandall, S. H.; Wittig, L. E.

    1972-01-01

    A typical Chladni pattern for pure tone excitation is shown. The aluminum plate used is clamped in a steel frame. The measured fundamental frequency is 13 Hz. The random vibration of a taut spring is discussed together with the random vibration of a thin plate and approximations for the modal sum. The Chladni pattern for wide band excitation applied at a certain point is shown together with the predicted distribution of mean square velocity as a function of the y coordinate of the plate and the experimentally measured distribution of mean square velocity as a function of y.

  5. Vibrational spectrum and intramolecular coordination of silicon in 1-hydrosilatrane

    SciTech Connect

    Ignat'ev, I.S.; Lazarev, A.N.; Shevchenko, S.G.; Baryshok, V.P.

    1987-01-10

    An investigation of the IR and Raman spectra of 1-hydrosilatrane and its deuterated analog HSi(OCD/sub 2/CD/sub 2/)/sub 3/N makes it possible to identify most of the fundamental vibrations of the skeletons of these molecules. A calculation of the normal coordinates demonstrates the existence of two totally symmetric vibrations, whose frequencies depend on the Si...N interaction. The additive block construction of the potential-energy matrix in dependent internal coordinates permits the evaluation of the contribution of the Si...N interaction to the force field of the molecule.

  6. Free vibration analysis of partially filled liquid storage tanks

    SciTech Connect

    Tang, Yu; Chang, Y.W.

    1994-06-01

    A study on the free vibration analysis of partially filled liquid storage tanks is presented. The tanks considered are the upright circular cylindrical tanks that are rigidly supported at the base. the top of the tanks are either free or constrained. Two types of constraints are considered, namely, hinged and roller support. The governing differential equations for the tank-liquid system are obtained by application of the Rayleigh-Ritz procedure in combination with Lagrange`s equation. The response functions examined include the frequency of the fundamental mode of vibration of the tank-liquid system and the associated modal pressure.

  7. Vibrational analysis of single-layered graphene sheets.

    PubMed

    Sakhaee-Pour, A; Ahmadian, M T; Naghdabadi, R

    2008-02-27

    A molecular structural mechanics method has been implemented to investigate the vibrational behavior of single-layered graphene sheets. By adopting this approach, mode shapes and natural frequencies are obtained. Vibrational analysis is performed with different chirality and boundary conditions. Numerical results from the atomistic modeling are employed to develop predictive equations via a statistical nonlinear regression model. With the proposed equations, fundamental frequencies of single-layered graphene sheets with considered boundary conditions can be predicted within 3% difference with respect to the atomistic simulation. PMID:21730733

  8. Integrative physiology of fundamental frequency control in birds.

    PubMed

    Goller, Franz; Riede, Tobias

    2013-06-01

    One major feature of the remarkable vocal repertoires of birds is the range of fundamental frequencies across species, but also within individual species. This review discusses four variables that determine the oscillation frequency of the vibrating structures within a bird's syrinx. These are (1) viscoelastic properties of the oscillating tissue, (2) air sac pressure, (3) neuromuscular control of movements and (4) source-filter interactions. Our current understanding of morphology, biomechanics and neural control suggests that a complex interplay of these parameters can lead to multiple combinations for generating a particular fundamental frequency. An increase in the complexity of syringeal morphology from non-passeriform birds to oscines also led to a different interplay for regulating oscillation frequency by enabling control of tension that is partially independent of regulation of airflow. In addition to reviewing the available data for all different contributing variables, we point out open questions and possible approaches. PMID:23238240

  9. Experimental Analysis of a Piezoelectric Energy Harvesting System for Harmonic, Random, and Sine on Random Vibration

    SciTech Connect

    Cryns, Jackson W.; Hatchell, Brian K.; Santiago-Rojas, Emiliano; Silvers, Kurt L.

    2013-07-01

    Formal journal article Experimental analysis of a piezoelectric energy harvesting system for harmonic, random, and sine on random vibration Abstract: Harvesting power with a piezoelectric vibration powered generator using a full-wave rectifier conditioning circuit is experimentally compared for varying sinusoidal, random and sine on random (SOR) input vibration scenarios. Additionally, the implications of source vibration characteristics on harvester design are discussed. Studies in vibration harvesting have yielded numerous alternatives for harvesting electrical energy from vibrations but piezoceramics arose as the most compact, energy dense means of energy transduction. The rise in popularity of harvesting energy from ambient vibrations has made piezoelectric generators commercially available. Much of the available literature focuses on maximizing harvested power through nonlinear processing circuits that require accurate knowledge of generator internal mechanical and electrical characteristics and idealization of the input vibration source, which cannot be assumed in general application. In this manuscript, variations in source vibration and load resistance are explored for a commercially available piezoelectric generator. We characterize the source vibration by its acceleration response for repeatability and transcription to general application. The results agree with numerical and theoretical predictions for in previous literature that load optimal resistance varies with transducer natural frequency and source type, and the findings demonstrate that significant gains are seen with lower tuned transducer natural frequencies for similar source amplitudes. Going beyond idealized steady state sinusoidal and simplified random vibration input, SOR testing allows for more accurate representation of real world ambient vibration. It is shown that characteristic interactions from more complex vibrational sources significantly alter power generation and power processing

  10. Harvesting Vibrational Energy Using Material Work Functions

    NASA Astrophysics Data System (ADS)

    Varpula, Aapo; Laakso, Sampo J.; Havia, Tahvo; Kyynäräinen, Jukka; Prunnila, Mika

    2014-10-01

    Vibration energy harvesters scavenge energy from mechanical vibrations to energise low power electronic devices. In this work, we report on vibration energy harvesting scheme based on the charging phenomenon occurring naturally between two bodies with different work functions. Such work function energy harvester (WFEH) is similar to electrostatic energy harvester with the fundamental distinction that neither external power supplies nor electrets are needed. A theoretical model and description of different operation modes of WFEHs are presented. The WFEH concept is tested with macroscopic experiments, which agree well with the model. The feasibility of miniaturizing WFEHs is shown by simulating a realistic MEMS device. The WFEH can be operated as a charge pump that pushes charge and energy into an energy storage element. We show that such an operation mode is highly desirable for applications and that it can be realised with either a charge shuttle or with switches. The WFEH is shown to give equal or better output power in comparison to traditional electrostatic harvesters. Our findings indicate that WFEH has great potential in energy harvesting applications.

  11. Harvesting Vibrational Energy Using Material Work Functions

    PubMed Central

    Varpula, Aapo; Laakso, Sampo J.; Havia, Tahvo; Kyynäräinen, Jukka; Prunnila, Mika

    2014-01-01

    Vibration energy harvesters scavenge energy from mechanical vibrations to energise low power electronic devices. In this work, we report on vibration energy harvesting scheme based on the charging phenomenon occurring naturally between two bodies with different work functions. Such work function energy harvester (WFEH) is similar to electrostatic energy harvester with the fundamental distinction that neither external power supplies nor electrets are needed. A theoretical model and description of different operation modes of WFEHs are presented. The WFEH concept is tested with macroscopic experiments, which agree well with the model. The feasibility of miniaturizing WFEHs is shown by simulating a realistic MEMS device. The WFEH can be operated as a charge pump that pushes charge and energy into an energy storage element. We show that such an operation mode is highly desirable for applications and that it can be realised with either a charge shuttle or with switches. The WFEH is shown to give equal or better output power in comparison to traditional electrostatic harvesters. Our findings indicate that WFEH has great potential in energy harvesting applications. PMID:25348004

  12. Natural vibration dynamics of Rainbow Bridge, Utah

    NASA Astrophysics Data System (ADS)

    Moore, J. R.; Thorne, M. S.; Wood, J. R.; Doyle, S.; Stanfield, E.; White, B.

    2015-12-01

    We measured resonant frequencies of Rainbow Bridge, Utah, one of the world's longest rock spans, during a field experiment recording ambient vibration data. Measurements were generated over 20 hours on March 23-24, 2015 using two broadband three-component seismometers placed on the bridge, and compared to concurrent data from nearby reference stations 20 and 220 m distant. We identified seven distinct modes of vibration for Rainbow Bridge between 1 and 6 Hz. Data for each resonant frequency was then analyzed to determine the frequency-dependent polarization vector in an attempt to clarify mode shapes; e.g. the fundamental mode represents out-of-plane horizontal flexure. We compared experimental data to results of 3D numerical modal analysis, using a new photogrammetric model of Rainbow Bridge generated in this study imported into COMSOL Multiphysics. Results compare well with measured data for seven of the first eight modeled modes, matching vibrational frequencies and polarization orientations generally within 10%. Only predicted mode 6 was not explicitly apparent in our experimental data. Large site-to-reference spectral ratios resolved from experimental data indicate high amplification on the bridge as compared to nearby bedrock.

  13. Vibrational Conical Intersections: Implications for Ultrafast Vibrational Dynamics

    NASA Astrophysics Data System (ADS)

    Dawadi, Mahesh; Prasad Thapaliya, Bishnu; Bhatta, Ram; Perry, David

    2015-03-01

    The presence of conical intersections (CIs) between electronic potential energy surfaces is known to play a key role in ultrafast electronic relaxation in diverse circumstances. Recent reports have documented the existence of vibrational CIs connecting vibrationally adiabatic surfaces. Just as electronic CIs are now appreciated to be ubiquitous, controlling the rates of many photochemical processes, the present work on methanol and methyl mercaptan suggests that vibrational CIs may also be widespread, possibly controlling the outcome of some high-energy processes where vibrationally excited species are present. Other examples of vibrational CIs include the vibrational Jahn-Teller effect in C3V organic molecules and transition metal complexes. While the present work addresses only the couplings within bound molecules, the concept of vibrational CIs providing pathways for ultrafast relaxation also applies to molecular collisions. This work is supported by DOE (DEFG02-90ER14151).

  14. Active vibration control of structures undergoing bending vibrations

    NASA Technical Reports Server (NTRS)

    Pla, Frederic G. (Inventor); Rajiyah, Harindra (Inventor)

    1995-01-01

    An active vibration control subassembly for a structure (such as a jet engine duct or a washing machine panel) undergoing bending vibrations caused by a source (such as the clothes agitator of the washing machine) independent of the subassembly. A piezoceramic actuator plate is vibratable by an applied electric AC signal. The plate is connected to the structure such that vibrations in the plate induced by the AC signal cause canceling bending vibrations in the structure and such that the plate is compressively pre-stressed along the structure when the structure is free of any bending vibrations. The compressive prestressing increases the amplitude of the canceling bending vibrations before the critical tensile stress level of the plate is reached. Preferably, a positive electric DC bias is also applied to the plate in its poling direction.

  15. Vibration Isolation Technology (VIT) ATD Project

    NASA Technical Reports Server (NTRS)

    Lubomski, Joseph F.; Grodsinsky, Carlos M.; Logsdon, Kirk A.; Rohn, Douglas A.; Ramachandran, N.

    1994-01-01

    A fundamental advantage for performing material processing and fluid physics experiments in an orbital environment is the reduction in gravity driven phenomena. However, experience with manned spacecraft such as the Space Transportation System (STS) has demonstrated a dynamic acceleration environment far from being characterized as a 'microgravity' platform. Vibrations and transient disturbances from crew motions, thruster firings, rotating machinery etc. can have detrimental effects on many proposed microgravity science experiments. These same disturbances are also to be expected on the future space station. The Microgravity Science and Applications Division (MSAD) of the Office of Life and Microgravity Sciences and Applications (OLMSA), NASA Headquarters recognized the need for addressing this fundamental issue. As a result an Advanced Technology Development (ATD) project was initiated in the area of Vibration Isolation Technology (VIT) to develop methodologies for meeting future microgravity science needs. The objective of the Vibration Isolation Technology ATD project was to provide technology for the isolation of microgravity science experiments by developing methods to maintain a predictable, well defined, well characterized, and reproducible low-gravity environment, consistent with the needs of the microgravity science community. Included implicitly in this objective was the goal of advising the science community and hardware developers of the fundamental need to address the importance of maintaining, and how to maintain, a microgravity environment. This document will summarize the accomplishments of the VIT ATD which is now completed. There were three specific thrusts involved in the ATD effort. An analytical effort was performed at the Marshall Space Flight Center to define the sensitivity of selected experiments to residual and dynamic accelerations. This effort was redirected about half way through the ATD focusing specifically on the sensitivity of

  16. Accurate lineshape spectroscopy and the Boltzmann constant

    PubMed Central

    Truong, G.-W.; Anstie, J. D.; May, E. F.; Stace, T. M.; Luiten, A. N.

    2015-01-01

    Spectroscopy has an illustrious history delivering serendipitous discoveries and providing a stringent testbed for new physical predictions, including applications from trace materials detection, to understanding the atmospheres of stars and planets, and even constraining cosmological models. Reaching fundamental-noise limits permits optimal extraction of spectroscopic information from an absorption measurement. Here, we demonstrate a quantum-limited spectrometer that delivers high-precision measurements of the absorption lineshape. These measurements yield a very accurate measurement of the excited-state (6P1/2) hyperfine splitting in Cs, and reveals a breakdown in the well-known Voigt spectral profile. We develop a theoretical model that accounts for this breakdown, explaining the observations to within the shot-noise limit. Our model enables us to infer the thermal velocity dispersion of the Cs vapour with an uncertainty of 35 p.p.m. within an hour. This allows us to determine a value for Boltzmann's constant with a precision of 6 p.p.m., and an uncertainty of 71 p.p.m. PMID:26465085

  17. Accurate lineshape spectroscopy and the Boltzmann constant.

    PubMed

    Truong, G-W; Anstie, J D; May, E F; Stace, T M; Luiten, A N

    2015-01-01

    Spectroscopy has an illustrious history delivering serendipitous discoveries and providing a stringent testbed for new physical predictions, including applications from trace materials detection, to understanding the atmospheres of stars and planets, and even constraining cosmological models. Reaching fundamental-noise limits permits optimal extraction of spectroscopic information from an absorption measurement. Here, we demonstrate a quantum-limited spectrometer that delivers high-precision measurements of the absorption lineshape. These measurements yield a very accurate measurement of the excited-state (6P1/2) hyperfine splitting in Cs, and reveals a breakdown in the well-known Voigt spectral profile. We develop a theoretical model that accounts for this breakdown, explaining the observations to within the shot-noise limit. Our model enables us to infer the thermal velocity dispersion of the Cs vapour with an uncertainty of 35 p.p.m. within an hour. This allows us to determine a value for Boltzmann's constant with a precision of 6 p.p.m., and an uncertainty of 71 p.p.m. PMID:26465085

  18. The effects of vibration-reducing gloves on finger vibration

    PubMed Central

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

    2015-01-01

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

  19. Regarding "A new method for predicting nonlinear structural vibrations induced by ground impact loading" [Journal of Sound and Vibration, 331/9 (2012) 2129-2140

    NASA Astrophysics Data System (ADS)

    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.

  20. Reed vibration in lingual organ pipes without the resonators

    NASA Astrophysics Data System (ADS)

    Miklós, András; Angster, Judit; Pitsch, Stephan; Rossing, Thomas D.

    2003-02-01

    Vibrations of plucked and blown reeds of lingual organ pipes without the resonators have been investigated. Three rather surprising phenomena are observed: the frequency of the reed plucked by hand is shifted upwards for large-amplitude plucking, the blown frequency is significantly higher than the plucked one, and peaks halfway between the harmonics of the fundamental frequency appear in the spectrum of the reed velocity. The dependence of the plucked frequency on the length of the reed reveals that the vibrating length at small vibrations is 3 mm shorter than the apparent free length. The frequency shift for large-amplitude plucking is explained by the periodic change of the vibrating length during the oscillation. Reed vibrations of the blown pipe can be described by a physical model based on the assumption of air flow between the reed and the shallot. Aerodynamic effects may generate and sustain the oscillation of the reed without acoustic feedback. The appearance of subharmonics is explained by taking into account the periodic modulation of the stress in the reed material by the sound field. Therefore, a parametric instability appears in the differential equation of vibration, leading to the appearance of subharmonics.

  1. Rotational spectroscopy of pyridazine and its isotopologs from 235-360 GHz: equilibrium structure and vibrational satellites.

    PubMed

    Esselman, Brian J; Amberger, Brent K; Shutter, Joshua D; Daane, Mitchell A; Stanton, John F; Woods, R Claude; McMahon, Robert J

    2013-12-14

    The rotational spectrum of pyridazine (o-C4H4N2), the ortho disubstituted nitrogen analog of benzene, has been measured and analyzed in the gas phase. For the ground vibrational state of the normal isotopolog, over 2000 individual rotational transitions have been identified between 238 and 360 GHz and have been fit to 13 parameters of a 6th-order centrifugal distortion Hamiltonian. All transitions in this frequency region can now be predicted from this model to near experimental accuracy, i.e., well enough for the purpose of any future radio-astronomical search for this species. Three isotopologs, [3-(13)C]-C4H4N2, [4-(13)C]-C4H4N2, and [1-(15)N]-C4H4N2, have been detected in natural abundance, and several hundred lines have been measured for each of these species and fit to 6th-order Hamiltonians. Ten additional isotopologs were synthesized with enhanced deuterium substitution and analyzed to allow for a complete structure determination. The equilibrium structure (Re) of pyridazine was obtained by correcting the experimental rotational constants for the effects of vibration-rotation coupling using interaction constants predicted from CCSD(T) calculations with an ANO0 basis set and further correcting for the effect of electron mass. The final Re structural parameters are determined with excellent accuracy, as evidenced by their ability to predict 28 independent moments of inertia (Ia and Ib for 14 isotopologs) very well from 9 structural parameters. The rotational spectra of the six lowest-energy fundamental vibrational satellites of the main isotopolog have been detected. The rotational spectra of the five lowest-energy vibrational satellites have been assigned and fit to yield accurate rotational and distortion constants, while the fit and assignment for the sixth is less complete. The resultant vibration-rotation interaction (α) constants are found to be in excellent agreement with ones predicted from coupled-cluster calculations, which proved to be the key

  2. Rotational spectroscopy of pyridazine and its isotopologs from 235–360 GHz: Equilibrium structure and vibrational satellites

    SciTech Connect

    Esselman, Brian J.; Amberger, Brent K.; Shutter, Joshua D.; Daane, Mitchell A.; Woods, R. Claude; McMahon, Robert J.; Stanton, John F.

    2013-12-14

    The rotational spectrum of pyridazine (o-C{sub 4}H{sub 4}N{sub 2}), the ortho disubstituted nitrogen analog of benzene, has been measured and analyzed in the gas phase. For the ground vibrational state of the normal isotopolog, over 2000 individual rotational transitions have been identified between 238 and 360 GHz and have been fit to 13 parameters of a 6th-order centrifugal distortion Hamiltonian. All transitions in this frequency region can now be predicted from this model to near experimental accuracy, i.e., well enough for the purpose of any future radio-astronomical search for this species. Three isotopologs, [3-{sup 13}C]-C{sub 4}H{sub 4}N{sub 2}, [4-{sup 13}C]-C{sub 4}H{sub 4}N{sub 2}, and [1-{sup 15}N]-C{sub 4}H{sub 4}N{sub 2}, have been detected in natural abundance, and several hundred lines have been measured for each of these species and fit to 6th-order Hamiltonians. Ten additional isotopologs were synthesized with enhanced deuterium substitution and analyzed to allow for a complete structure determination. The equilibrium structure (R{sub e}) of pyridazine was obtained by correcting the experimental rotational constants for the effects of vibration-rotation coupling using interaction constants predicted from CCSD(T) calculations with an ANO0 basis set and further correcting for the effect of electron mass. The final R{sub e} structural parameters are determined with excellent accuracy, as evidenced by their ability to predict 28 independent moments of inertia (I{sub a} and I{sub b} for 14 isotopologs) very well from 9 structural parameters. The rotational spectra of the six lowest-energy fundamental vibrational satellites of the main isotopolog have been detected. The rotational spectra of the five lowest-energy vibrational satellites have been assigned and fit to yield accurate rotational and distortion constants, while the fit and assignment for the sixth is less complete. The resultant vibration-rotation interaction (α) constants are found to

  3. Study of resonance interactions in polyatomic molecules on the basis of highly accurate experimental data: Set of strongly interacting Bands ν10(B1), ν7(B2), ν4(A2), ν8(B2), ν3(A1) and ν6(B1) of CH2=CD2

    NASA Astrophysics Data System (ADS)

    Ulenikov, O. N.; Gromova, O. V.; Bekhtereva, E. S.; Berezkin, K. B.; Kashirina, N. V.; Tan, T. L.; Sydow, C.; Maul, C.; Bauerecker, S.

    2016-09-01

    The highly accurate (experimental accuracy in line positions ~(1 - 3) ×10-4cm-1) FTIR ro-vibrational spectra of CH2=CD2 in the region of 600-1300 cm-1, where the fundamental bands ν10, ν7, ν4, ν8, ν3, and ν6 are located, were recorded and analyzed with the Hamiltonian model which takes into account resonance interactions between all six studied bands. About 12 200 ro-vibrational transitions belonging to these bands (that is considerably more than it was made in the preceding studies for the bands ν10, ν7, ν8, ν3 and ν6; transitions belonging to the ν4 band were assigned for the first time) were assigned in the experimental spectra with the maximum values of quantum numbers Jmax. / Kamax . equal to 31/20, 46/18, 33/11, 50/26, 44/20 and 42/21 for the bands ν10, ν7, ν4, ν8, ν3, and ν6, respectively. On that basis, a set of 133 vibrational, rotational, centrifugal distortion and resonance interaction parameters was obtained from the weighted fit. They reproduce values of 3920 initial "experimental" ro-vibrational energy levels (positions of about 12 200 experimentally recorded and assigned transitions) with the rms error drms = 2.3 ×10-4cm-1.

  4. Vibration sensing method and apparatus

    DOEpatents

    Barna, Basil A.

    1989-04-25

    A method and apparatus for nondestructive evaluation of a structure is disclosed. Resonant audio frequency vibrations are excited in the structure to be evaluated and the vibrations are measured and characterized to obtain information about the structure. The vibrations are measured and characterized by reflecting a laser beam from the vibrating structure and directing a substantial portion of the reflected beam back into the laser device used to produce the beam which device is capable of producing an electric signal containing information about the vibration.

  5. Vibration sensing method and apparatus

    DOEpatents

    Barna, B.A.

    1989-04-25

    A method and apparatus for nondestructive evaluation of a structure are disclosed. Resonant audio frequency vibrations are excited in the structure to be evaluated and the vibrations are measured and characterized to obtain information about the structure. The vibrations are measured and characterized by reflecting a laser beam from the vibrating structure and directing a substantial portion of the reflected beam back into the laser device used to produce the beam which device is capable of producing an electric signal containing information about the vibration. 4 figs.

  6. Vibration sensing method and apparatus

    DOEpatents

    Barna, B.A.

    1987-07-07

    A method and apparatus for nondestructive evaluation of a structure is disclosed. Resonant audio frequency vibrations are excited in the structure to be evaluated and the vibrations are measured and characterized to obtain information about the structure. The vibrations are measured and characterized by reflecting a laser beam from the vibrating structure and directing a substantial portion of the reflected beam back into the laser device used to produce the beam which device is capable of producing an electric signal containing information about the vibration. 4 figs.

  7. Free vibrations of delaminated beams

    NASA Technical Reports Server (NTRS)

    Shen, M.-H. H.; Grady, J. E.

    1992-01-01

    Free vibration of laminated composite beams is studied. The effect of interply delaminations on natural frequencies and mode shapes is evaluated both analytically and experimentally. A generalized vibrational principle is used to formulate the equation of motion and associated boundary conditions for the free vibration of a composite beam with a delamination of arbitrary size and location. The effect of coupling between longitudinal vibration and bending vibration is considered. This coupling effect is shown to significantly affect the calculated natural frequencies and mode shapes of the delaminated beam.

  8. Environmental Law: Fundamentals for Schools.

    ERIC Educational Resources Information Center

    Day, David R.

    This booklet outlines the environmental problems most likely to arise in schools. An overview provides a fundamental analysis of environmental issues rather than comprehensive analysis and advice. The text examines the concerns that surround superfund cleanups, focusing on the legal framework, and furnishes some practical pointers, such as what to…

  9. Fundamental Cycles of Cognitive Growth.

    ERIC Educational Resources Information Center

    Pegg, John

    Over recent years, various theories have arisen to explain and predict cognitive development in mathematics education. We focus on an underlying theme that recurs throughout such theories: a fundamental cycle of growth in the learning of specific concepts, which we frame within broader global theories of individual cognitive growth. Our purpose is…

  10. Fundamentals of the Slide Library.

    ERIC Educational Resources Information Center

    Boerner, Susan Zee

    This paper is an introduction to the fundamentals of the art (including architecture) slide library, with some emphasis on basic procedures of the science slide library. Information in this paper is particularly relevant to the college, university, and museum slide library. Topics addressed include: (1) history of the slide library; (2) duties of…

  11. Fundamentals of Environmental Education. Report.

    ERIC Educational Resources Information Center

    1976

    An outline of fundamental definitions, relationships, and human responsibilities related to environment provides a basis from which a variety of materials, programs, and activities can be developed. The outline can be used in elementary, secondary, higher education, or adult education programs. The framework is based on principles of the science…

  12. Lighting Fundamentals. Monograph Number 13.

    ERIC Educational Resources Information Center

    Locatis, Craig N.; Gerlach, Vernon S.

    Using an accompanying, specified film that consists of 10-second pictures separated by blanks, the learner can, with the 203-step, self-correcting questions and answers provided in this program, come to understand the fundamentals of lighting in photography. The learner should, by the end of the program, be able to describe and identify the…

  13. Fundamentals of Microelectronics Processing (VLSI).

    ERIC Educational Resources Information Center

    Takoudis, Christos G.

    1987-01-01

    Describes a 15-week course in the fundamentals of microelectronics processing in chemical engineering, which emphasizes the use of very large scale integration (VLSI). Provides a listing of the topics covered in the course outline, along with a sample of some of the final projects done by students. (TW)

  14. Brake Fundamentals. Automotive Articulation Project.

    ERIC Educational Resources Information Center

    Cunningham, Larry; And Others

    Designed for secondary and postsecondary auto mechanics programs, this curriculum guide contains learning exercises in seven areas: (1) brake fundamentals; (2) brake lines, fluid, and hoses; (3) drum brakes; (4) disc brake system and service; (5) master cylinder, power boost, and control valves; (6) parking brakes; and (7) trouble shooting. Each…

  15. Museum Techniques in Fundamental Education.

    ERIC Educational Resources Information Center

    United Nations Educational, Scientific, and Cultural Organization, Paris (France).

    Some museum techniques and methods can be used in fundamental educational programs without elaborate buildings or equipment; exhibitions should be based on valid presumptions and should take into account the "common sense" beliefs of people for whom the exhibit is designed. They can be used profitably in the economic development of local cultural…

  16. Fundamentals of Welding. Teacher Edition.

    ERIC Educational Resources Information Center

    Fortney, Clarence; And Others

    These instructional materials assist teachers in improving instruction on the fundamentals of welding. The following introductory information is included: use of this publication; competency profile; instructional/task analysis; related academic and workplace skills list; tools, materials, and equipment list; and 27 references. Seven units of…

  17. Status of Fundamental Physics Program

    NASA Technical Reports Server (NTRS)

    Lee, Mark C.

    2003-01-01

    Update of the Fundamental Physics Program. JEM/EF Slip. 2 years delay. Reduced budget. Community support and advocacy led by Professor Nick Bigelow. Reprogramming led by Fred O Callaghan/JPL team. LTMPF M1 mission (DYNAMX and SUMO). PARCS. Carrier re baselined on JEM/EF.

  18. Light as a Fundamental Particle

    ERIC Educational Resources Information Center

    Weinberg, Steven

    1975-01-01

    Presents two arguments concerning the role of the photon. One states that the photon is just another particle distinguished by a particular value of charge, spin, mass, lifetime, and interaction properties. The second states that the photon plays a fundamental role with a deep relation to ultimate formulas of physics. (GS)

  19. Animal Communications Through Seismic Vibrations

    SciTech Connect

    Hill, Peggy

    2001-05-02

    Substrate vibration has been important to animals as a channel of communication for millions of years, but our literature on vibration in this context of biologically relevant information is only decades old. The jaw mechanism of the earliest land vertebrates allowed them to perceive substrate vibrations as their heads lay on the ground long before airborne sounds could be heard. Although the exact mechanism of vibration production and the precise nature of the wave produced are not always understood, recent development of affordable instrumentation to detect and measure vibrations has allowed researchers to answer increasingly sophisticated questions about how animals send and receive vibration signals. We now know that vibration provides information used in predator defense, prey detection, recruitment to food, mate choice, intrasexual competition, and maternal/brood social interactions in a variety of insect orders, spiders, crabs, scorpions, chameleons, frogs, golden moles, mole rats, kangaroos rats, wallabies, elephants and bison.

  20. Active low-frequency vertical vibration isolation system for precision measurements

    NASA Astrophysics Data System (ADS)

    Wu, Kang; Li, Gang; Hu, Hua; Wang, Lijun

    2016-06-01

    Low-frequency vertical vibration isolation systems play important roles in precision measurements to reduce seismic and environmental vibration noise. Several types of active vibration isolation systems have been developed. However, few researches focus on how to optimize the test mass install position in order to improve the vibration transmissibility. An active low-frequency vertical vibration isolation system based on an earlier instrument, the Super Spring, is designed and implemented. The system, which is simple and compact, consists of two stages: a parallelogram-shaped linkage to ensure vertical motion, and a simple spring-mass system. The theoretical analysis of the vibration isolation system is presented, including terms erroneously ignored before. By carefully choosing the mechanical parameters according to the above analysis and using feedback control, the resonance frequency of the system is reduced from 2.3 to 0.03 Hz, a reduction by a factor of more than 75. The vibration isolation system is installed as an inertial reference in an absolute gravimeter, where it improved the scatter of the absolute gravity values by a factor of 5. The experimental results verifies the improved performance of the isolation system, making it particularly suitable for precision experiments. The improved vertical vibration isolation system can be used as a prototype for designing high-performance active vertical isolation systems. An improved theoretical model of this active vibration isolation system with beam-pivot configuration is proposed, providing fundamental guidelines for vibration isolator design and assembling.

  1. Predict amine solution properties accurately

    SciTech Connect

    Cheng, S.; Meisen, A.; Chakma, A.

    1996-02-01

    Improved process design begins with using accurate physical property data. Especially in the preliminary design stage, physical property data such as density viscosity, thermal conductivity and specific heat can affect the overall performance of absorbers, heat exchangers, reboilers and pump. These properties can also influence temperature profiles in heat transfer equipment and thus control or affect the rate of amine breakdown. Aqueous-amine solution physical property data are available in graphical form. However, it is not convenient to use with computer-based calculations. Developed equations allow improved correlations of derived physical property estimates with published data. Expressions are given which can be used to estimate physical properties of methyldiethanolamine (MDEA), monoethanolamine (MEA) and diglycolamine (DGA) solutions.

  2. Adaptive sparse grid expansions of the vibrational Hamiltonian

    NASA Astrophysics Data System (ADS)

    Strobusch, D.; Scheurer, Ch.

    2014-02-01

    The vibrational Hamiltonian involves two high dimensional operators, the kinetic energy operator (KEO), and the potential energy surface (PES). Both must be approximated for systems involving more than a few atoms. Adaptive approximation schemes are not only superior to truncated Taylor or many-body expansions (MBE), they also allow for error estimates, and thus operators of predefined precision. To this end, modified sparse grids (SG) are developed that can be combined with adaptive MBEs. This MBE/SG hybrid approach yields a unified, fully adaptive representation of the KEO and the PES. Refinement criteria, based on the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) methods, are presented. The combination of the adaptive MBE/SG approach and the VSCF plus VCI methods yields a black box like procedure to compute accurate vibrational spectra. This is demonstrated on a test set of molecules, comprising water, formaldehyde, methanimine, and ethylene. The test set is first employed to prove convergence for semi-empirical PM3-PESs and subsequently to compute accurate vibrational spectra from CCSD(T)-PESs that agree well with experimental values.

  3. Adaptive sparse grid expansions of the vibrational Hamiltonian

    SciTech Connect

    Strobusch, D.; Scheurer, Ch.

    2014-02-21

    The vibrational Hamiltonian involves two high dimensional operators, the kinetic energy operator (KEO), and the potential energy surface (PES). Both must be approximated for systems involving more than a few atoms. Adaptive approximation schemes are not only superior to truncated Taylor or many-body expansions (MBE), they also allow for error estimates, and thus operators of predefined precision. To this end, modified sparse grids (SG) are developed that can be combined with adaptive MBEs. This MBE/SG hybrid approach yields a unified, fully adaptive representation of the KEO and the PES. Refinement criteria, based on the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) methods, are presented. The combination of the adaptive MBE/SG approach and the VSCF plus VCI methods yields a black box like procedure to compute accurate vibrational spectra. This is demonstrated on a test set of molecules, comprising water, formaldehyde, methanimine, and ethylene. The test set is first employed to prove convergence for semi-empirical PM3-PESs and subsequently to compute accurate vibrational spectra from CCSD(T)-PESs that agree well with experimental values.

  4. Accurate thickness measurement of graphene

    NASA Astrophysics Data System (ADS)

    Shearer, Cameron J.; Slattery, Ashley D.; Stapleton, Andrew J.; Shapter, Joseph G.; Gibson, Christopher T.

    2016-03-01

    Graphene has emerged as a material with a vast variety of applications. The electronic, optical and mechanical properties of graphene are strongly influenced by the number of layers present in a sample. As a result, the dimensional characterization of graphene films is crucial, especially with the continued development of new synthesis methods and applications. A number of techniques exist to determine the thickness of graphene films including optical contrast, Raman scattering and scanning probe microscopy techniques. Atomic force microscopy (AFM), in particular, is used extensively since it provides three-dimensional images that enable the measurement of the lateral dimensions of graphene films as well as the thickness, and by extension the number of layers present. However, in the literature AFM has proven to be inaccurate with a wide range of measured values for single layer graphene thickness reported (between 0.4 and 1.7 nm). This discrepancy has been attributed to tip-surface interactions, image feedback settings and surface chemistry. In this work, we use standard and carbon nanotube modified AFM probes and a relatively new AFM imaging mode known as PeakForce tapping mode to establish a protocol that will allow users to accurately determine the thickness of graphene films. In particular, the error in measuring the first layer is reduced from 0.1-1.3 nm to 0.1-0.3 nm. Furthermore, in the process we establish that the graphene-substrate adsorbate layer and imaging force, in particular the pressure the tip exerts on the surface, are crucial components in the accurate measurement of graphene using AFM. These findings can be applied to other 2D materials.

  5. Voyager Spacecraft During Vibration Testing

    NASA Technical Reports Server (NTRS)

    1977-01-01

    Two Voyager spacecraft were launched in 1977 to explore the outer planets and some of their satellites. A prototype Voyager spacecraft is shown at NASA's Jet Propulsion Laboratory in Pasadena, California, as it successfully passed vibration tests which simulated the expected launch environment. The large parabolic antenna at the top is 3.7 meters in diameter and was used at both S-band and X-band radio frequencies for communicating with Earth over the great distances from the outer planets. The spacecraft received electrical power from three nuclear power sources (lower left). The shiny cylinder on the left side under the antenna contained a folded boom, which extended after launch to hold a magnetometer instrument thirteen meters away from the body of the spacecraft. The truss-like structure on the right side is the stowed instrument boom which supported three science instruments and a scan platform. The scan platform allowed the accurate pointing of two cameras and three other science instruments at Jupiter, Saturn, the rings of Saturn, Jupiter's moons, Saturn's moons, Uranus, moons of Uranus, and Neptune.

  6. Thermoelastic vibration test techniques

    NASA Technical Reports Server (NTRS)

    Kehoe, Michael W.; Snyder, H. Todd

    1991-01-01

    The structural integrity of proposed high speed aircraft can be seriously affected by the extremely high surface temperatures and large temperature gradients throughout the vehicle's structure. Variations in the structure's elastic characteristics as a result of thermal effects can be observed by changes in vibration frequency, damping, and mode shape. Analysis codes that predict these changes must be correlated and verified with experimental data. The experimental modal test techniques and procedures used to conduct uniform, nonuniform, and transient thermoelastic vibration tests are presented. Experimental setup and elevated temperature instrumentation considerations are also discussed. Modal data for a 12 by 50 inch aluminum plate heated to a temperature of 475 F are presented. These data show the effect of heat on the plate's modal characteristics. The results indicated that frequency decreased, damping increased, and mode shape remained unchanged as the temperature of the plate was increased.

  7. Theoretical rotation-vibration spectrum of thioformaldehyde

    SciTech Connect

    Yachmenev, Andrey; Polyak, Iakov; Thiel, Walter

    2013-11-28

    We present a variational calculation of the first comprehensive T = 300 K rovibrational line list for thioformaldehyde, H{sub 2}CS. It covers 41 809 rovibrational levels for states up to J{sub max} = 30 with vibrational band origins up to 5000 cm{sup −1} and provides the energies and line intensities for 547 926 transitions from the ground vibrational state to these levels. It is based on our previously reported accurate ab initio potential energy surface and a newly calculated ab initio dipole moment surface. Minor empirical adjustments are made to the ab initio equilibrium geometry to reduce systematic errors in the predicted intra-band rotational energy levels. The rovibrational energy levels and transition intensities are computed variationally by using the methods implemented in the computer program TROVE. Transition wavelengths and intensities are found to be in excellent agreement with the available experimental data. The present calculations correctly reproduce the observed resonance effects, such as intensity borrowing, thus reflecting the high accuracy of the underlying ab initio surfaces. We report a detailed analysis of several vibrational bands, especially those complicated by strong Coriolis coupling, to facilitate future laboratory assignments.

  8. Theoretical rotation-vibration spectrum of thioformaldehyde

    NASA Astrophysics Data System (ADS)

    Yachmenev, Andrey; Polyak, Iakov; Thiel, Walter

    2013-11-01

    We present a variational calculation of the first comprehensive T = 300 K rovibrational line list for thioformaldehyde, H2CS. It covers 41 809 rovibrational levels for states up to Jmax = 30 with vibrational band origins up to 5000 cm-1 and provides the energies and line intensities for 547 926 transitions from the ground vibrational state to these levels. It is based on our previously reported accurate ab initio potential energy surface and a newly calculated ab initio dipole moment surface. Minor empirical adjustments are made to the ab initio equilibrium geometry to reduce systematic errors in the predicted intra-band rotational energy levels. The rovibrational energy levels and transition intensities are computed variationally by using the methods implemented in the computer program TROVE. Transition wavelengths and intensities are found to be in excellent agreement with the available experimental data. The present calculations correctly reproduce the observed resonance effects, such as intensity borrowing, thus reflecting the high accuracy of the underlying ab initio surfaces. We report a detailed analysis of several vibrational bands, especially those complicated by strong Coriolis coupling, to facilitate future laboratory assignments.

  9. Theoretical rotation-vibration spectrum of thioformaldehyde.

    PubMed

    Yachmenev, Andrey; Polyak, Iakov; Thiel, Walter

    2013-11-28

    We present a variational calculation of the first comprehensive T = 300 K rovibrational line list for thioformaldehyde, H2CS. It covers 41,809 rovibrational levels for states up to J(max) = 30 with vibrational band origins up to 5000 cm(-1) and provides the energies and line intensities for 547,926 transitions from the ground vibrational state to these levels. It is based on our previously reported accurate ab initio potential energy surface and a newly calculated ab initio dipole moment surface. Minor empirical adjustments are made to the ab initio equilibrium geometry to reduce systematic errors in the predicted intra-band rotational energy levels. The rovibrational energy levels and transition intensities are computed variationally by using the methods implemented in the computer program TROVE. Transition wavelengths and intensities are found to be in excellent agreement with the available experimental data. The present calculations correctly reproduce the observed resonance effects, such as intensity borrowing, thus reflecting the high accuracy of the underlying ab initio surfaces. We report a detailed analysis of several vibrational bands, especially those complicated by strong Coriolis coupling, to facilitate future laboratory assignments. PMID:24289355

  10. Fundamental Parameters of 4 Massive Eclipsing Binaries in Westerlund 1

    NASA Astrophysics Data System (ADS)

    Bonanos, Alceste Z.; Koumpia, E.

    2011-05-01

    We present fundamental parameters of 4 massive eclipsing binaries in the young massive cluster Westerlund 1. The goal is to measure accurate masses and radii of their component stars, which provide much needed constraints for evolutionary models of massive stars. Accurate parameters can further be used to determine a dynamical lower limit for the magnetar progenitor and to obtain an independent distance to the cluster. Our results confirm and extend the evidence for a high mass for the progenitor of the magnetar. The authors acknowledge research and travel support from the European Commission Framework Program Seven under the Marie Curie International Reintegration Grant PIRG04-GA-2008-239335.

  11. Vibration-Response Analysis

    NASA Technical Reports Server (NTRS)

    Bowman, L. M.

    1986-01-01

    Dynamic behaviors of structures analyzed interactively. Interactive steadystate vibration-response program, VIBRA, developed. Frequency-response analyses commonly used in evaluating dynamic behaviors of structures subjected to cyclic external forces. VIBRA calculates frequency response using modalsuperposition approach. Method applicable to single or multiple forces applied to linear, proportionally damped structure in which damping is viscous or structural. VIBRA written in FORTRAN 77 for interactive execution.

  12. Estimate exchanger vibration

    SciTech Connect

    Nieh, C.D.; Zengyan, H.

    1986-04-01

    Based on the classical beam theory, a simple method for calculating the natural frequency of unequally spanned tubes is presented. The method is suitable for various boundary conditions. Accuracy of the calculations is sufficient for practical applications. This method will help designers and operators estimate the vibration of tubular exchangers. In general, there are three reasons why a tube vibrates in cross flow: vortex shedding, fluid elasticity and turbulent buffeting. No matter which is the cause, the basic reason is that the frequency of exciting force is approximately the same as or equal to the natural frequency of the tube. To prevent the heat exchanger from vibrating, it is necessary to select correctly the shell-side fluid velocity so that the frequency of exciting force is different from the natural frequency of the tube, or to vary the natural frequency of the heat exchanger tube. So precisely determining the natural frequency of the heat exchanger, especially its foundational frequency under various supporting conditions, is of significance.

  13. Vibrational stability of graphene

    NASA Astrophysics Data System (ADS)

    Hu, Yangfan; Wang, Biao

    2013-05-01

    The mechanical stability of graphene as temperature rises is analyzed based on three different self-consistent phonon (SCP) models. Compared with three-dimensional (3-D) materials, the critical temperature Ti at which instability occurs for graphene is much closer to its melting temperature Tm obtained from Monte Carlo simulation (Ti ≃ 2Tm, K. V. Zakharchenko, A. Fasolino, J. H. Los, and M. I. Katsnelson, J. Phys. Condens. Matter 23, 202202). This suggests that thermal vibration plays a significant role in melting of graphene while melting for 3-D materials is often dominated by topologic defects. This peculiar property of graphene derives from its high structural anisotropy, which is characterized by the vibrational anisotropic coefficient (VAC), defined upon its Lindermann ratios in different directions. For any carbon based material with a graphene-like structure, the VAC value must be smaller than 5.4 to maintain its stability. It is also found that the high VAC value of graphene is responsible for its negative thermal expansion coefficient at low temperature range. We believe that the VAC can be regarded as a new criterion concerning the vibrational stability of any low-dimensional (low-D) materials.

  14. Vibrational Dynamics of Tricyanomethanide

    NASA Astrophysics Data System (ADS)

    Weidinger, Daniel; Houchins, Cassidy; Owrutsky, Jeffrey C.

    2011-06-01

    Time-resolved and steady-state IR spectroscopy have been used to characterize vibrational spectra and energy relaxation dynamics of the CN stretching band of the tricyanomethanide (TCM, C(CN)3-) anion near 2170 Cm-1 in solutions of water, heavy water, methanol, formamide, dimethyl sulfoxide (DMSO) and the ionic liquid 1-butyl methyl imidazolium tetrafluoroborate ([BMIM][BF4]). The band intensity is strong (˜1500 M-1Cm-1) and the vibrational energy relaxation times are relatively long (˜5 ps in water, 12 ps in heavy water, and ˜30 ps in DMSO and [BMIM][BF4]). They are longer than those previously reported for dicyanamide in the same solvents. Although the static TCM frequency generally shifts to higher frequency with more strongly interacting solvents, the shift does not follow the same trend as the vibrational dynamics. The results for the experimental frequencies and intensities agree well with results from ab initio calculations. Proton and electron affinities for TCM are also calculated because they are relevant to potential applications of this anion in low viscosity ionic liquids.

  15. Vibration isolation mounting system

    NASA Technical Reports Server (NTRS)

    Carter, Sam D. (Inventor); Bastin, Paul H. (Inventor)

    1995-01-01

    A system is disclosed for mounting a vibration producing device onto a spacecraft structure and also for isolating the vibration forces thereof from the structure. The system includes a mount on which the device is securely mounted and inner and outer rings. The rings and mount are concentrically positioned. The system includes a base (secured to the structure) and a set of links which are interconnected by a set of torsion bars which allow and resist relative rotational movement therebetween. The set of links are also rotatably connected to a set of brackets which are rigidly connected to the outer ring. Damped leaf springs interconnect the inner and outer rings and the mount allow relative translational movement therebetween in X and Y directions. The links, brackets and base are interconnected and configured so that they allow and resist translational movement of the device in the Z direction so that in combination with the springs they provide absorption of vibrational energy produced by the device in all three dimensions while providing rotational stiffness about all three axes to prevent undesired rotational motions.

  16. Fluid flow measurements by means of vibration monitoring

    NASA Astrophysics Data System (ADS)

    Campagna, Mauro M.; Dinardo, Giuseppe; Fabbiano, Laura; Vacca, Gaetano

    2015-11-01

    The achievement of accurate fluid flow measurements is fundamental whenever the control and the monitoring of certain physical quantities governing an industrial process are required. In that case, non-intrusive devices are preferable, but these are often more sophisticated and expensive than those which are more common (such as nozzles, diaphrams, Coriolis flowmeters and so on). In this paper, a novel, non-intrusive, simple and inexpensive methodology is presented to measure the fluid flow rate (in a turbulent regime) whose physical principle is based on the acquisition of transversal vibrational signals induced by the fluid itself onto the pipe walls it is flowing through. Such a principle of operation would permit the use of micro-accelerometers capable of acquiring and transmitting the signals, even by means of wireless technology, to a control room for the monitoring of the process under control. A possible application (whose feasibility will be investigated by the authors in a further study) of this introduced technology is related to the employment of a net of micro-accelerometers to be installed on pipeline networks of aqueducts. This apparatus could lead to the faster and easier detection and location of possible leaks of fluid affecting the pipeline network with more affordable costs. The authors, who have previously proven the linear dependency of the acceleration harmonics amplitude on the flow rate, here discuss an experimental analysis of this functional relation with the variation in the physical properties of the pipe in terms of its diameter and constituent material, to find the eventual limits to the practical application of the measurement methodology.

  17. Vibration mounts for noise and vibration control

    SciTech Connect

    Mullins, P.

    1995-04-01

    Isolating noise and vibration is of major importance in engine applications whether on board ship or land. Ulstein Bergen, for instance, has virtually standardized on Metalastik D Series mounts for its range of lean-burn, gas engines used in power generation and cogeneration plants. In the largest engine installations, the Metalastik suspension system can carry as much as 47 tons, total weight. The system is designed to isolate the forces generated by a three megawatt engine able to develop full power within 10 seconds of starting. In setups of this size, as many as 24 mounts are arranged underneath the baseplate of the power unit. Metalastik recently announced an entirely new and innovative mounting for marine applications. The new Cushymount K mounting incorporates four separate rubber/metal spring elements housed between top and bottom iron castings. The design combines three-way control of engine movement with relatively large deflection in the rubber. The new design is claimed to be robust and easy to install by means of four bolt holes on the top and bottom castings. Other recommended applications include compressors, exhaust gas silencers, refrigeration/air-conditioning plant and similar ancillary equipment. 2 figs.

  18. Principal Components Analysis of Triaxial Vibration Data From Helicopter Transmissions

    NASA Technical Reports Server (NTRS)

    Tumer, Irem Y.; Huff, Edward M.

    2001-01-01

    Research on the nature of the vibration data collected from helicopter transmissions during flight experiments has led to several crucial observations believed to be responsible for the high rates of false alarms and missed detections in aircraft vibration monitoring systems. This work focuses on one such finding, namely, the need to consider additional sources of information about system vibrations. In this light, helicopter transmission vibration data, collected using triaxial accelerometers, were explored in three different directions, analyzed for content, and then combined using Principal Components Analysis (PCA) to analyze changes in directionality. In this paper, the PCA transformation is applied to 176 test conditions/data sets collected from an OH58C helicopter to derive the overall experiment-wide covariance matrix and its principal eigenvectors. The experiment-wide eigenvectors. are then projected onto the individual test conditions to evaluate changes and similarities in their directionality based on the various experimental factors. The paper will present the foundations of the proposed approach, addressing the question of whether experiment-wide eigenvectors accurately model the vibration modes in individual test conditions. The results will further determine the value of using directionality and triaxial accelerometers for vibration monitoring and anomaly detection.

  19. Harmonic Motion Detection in a Vibrating Scattering Medium

    PubMed Central

    Urban, Matthew W.; Chen, Shigao; Greenleaf, James F.

    2008-01-01

    Elasticity imaging is an emerging medical imaging modality that seeks to map the spatial distribution of tissue stiffness. Ultrasound radiation force excitation and motion tracking using pulse-echo ultrasound have been used in numerous methods. Dynamic radiation force is used in vibrometry to cause an object or tissue to vibrate, and the vibration amplitude and phase can be measured with exceptional accuracy. This paper presents a model that simulates harmonic motion detection in a vibrating scattering medium incorporating 3-D beam shapes for radiation force excitation and motion tracking. A parameterized analysis using this model provides a platform to optimize motion detection for vibrometry applications in tissue. An experimental method that produces a multifrequency radiation force is also presented. Experimental harmonic motion detection of simultaneous multifrequency vibration is demonstrated using a single transducer. This method can accurately detect motion with displacement amplitude as low as 100 to 200 nm in bovine muscle. Vibration phase can be measured within 10° or less. The experimental results validate the conclusions observed from the model and show multifrequency vibration induction and measurements can be performed simultaneously. PMID:18986892

  20. A new vibrational level of the H2+ molecular ion

    NASA Astrophysics Data System (ADS)

    Carbonell, J.; Lazauskas, R.; Delande, D.; Hilico, L.; Kiliç, S.

    2003-11-01

    A new vibrational level of the H2+ molecular ion with binding energy of 1.09 × 10-9 a.u. approx 30 neV below the first dissociation limit is predicted, using highly accurate numerical non-relativistic quantum calculations, which go beyond the Born-Oppenheimer approximation. It is the first-excited vibrational level v = 1 of the 2pσu electronic state, antisymmetric with respect to the exchange of the two protons, with orbital angular momentum L = 0. It manifests itself as a huge p-H scattering length of a = 750 ± 5 Bohr radii.

  1. Multiaxial vibration fatigue-A theoretical and experimental comparison

    NASA Astrophysics Data System (ADS)

    Mršnik, Matjaž; Slavič, Janko; Boltežar, Miha

    2016-08-01

    Random vibration excitation is a common cause of failure, especially if natural dynamics is excited. The high-cycle vibration-fatigue analysis typically requires the structural dynamics analysis, the response analysis and the fatigue analysis. The material parameters (S-N curve) are obtained at uniaxial stress state. However, in real structures the stress state is rarely uniaxial and the direct application of the S-N curve is difficult. The stress tensor is reduced to a more manageable representation using a multiaxial criterion. In this study, maximum normal stress, maximum shear stress, maximum normal-and-shear stress, C-S criterion, Projection-by- Projection and the Preumont and Piéfort criterion for multiaxial stress state are compared theoretically and experimentally. The crack location and the time-to-failure were compared. The time-to-failure was found relatively accurate with all multiaxial criteria; however, the crack-location estimation was found not to be accurate enough for either of the compared criteria. The study proves the applicability of the vibration-fatigue analysis procedure on real vibrating structures with rich structural dynamics. Random vibration excitation is a common cause of failure, especially if natural dynamics is excited. The high-cycle vibration-fatigue analysis typically requires the structural dynamics analysis, the response analysis and the fatigue analysis. The material parameters (S-N curve) are obtained at uniaxial stress state. However, in real structures the stress state is rarely uniaxial and the direct application of the S-N curve is difficult. The stress tensor is reduced to a more manageable representation using a multiaxial criterion. In this study, maximum normal stress, maximum shear stress, maximum normaland-shear stress, C-S criterion, Projection-by-Projection and the Preumont and Piéfort criterion for multiaxial stress state are compared theoretically and experimentally. The crack location and the time

  2. Characterizing the free and surface-coupled vibrations of heated-tip atomic force microscope cantilevers.

    PubMed

    Killgore, Jason P; Tung, Ryan C; Hurley, Donna C

    2014-08-29

    Combining heated-tip atomic force microscopy (HT-AFM) with quantitative methods for determining surface mechanical properties, such as contact resonance force microscopy, creates an avenue for nanoscale thermomechanical property characterization. For nanomechanical methods that employ an atomic force microscope cantilever's vibrational modes, it is essential to understand how the vibrations of the U-shaped HT-AFM cantilever differ from those of a more traditional rectangular lever, for which analytical techniques are better developed. Here we show, with a combination of finite element analysis (FEA) and experiments, that the HT-AFM cantilever exhibits many more readily-excited vibrational modes over typical AFM frequencies compared to a rectangular cantilever. The arms of U-shaped HT-AFM cantilevers exhibit two distinct forms of flexural vibrations that differ depending on whether the two arms are vibrating in-phase or out-of-phase with one another. The in-phase vibrations are qualitatively similar to flexural vibrations in rectangular cantilevers and generally show larger sensitivity to surface stiffness changes than the out-of-phase vibrations. Vibration types can be identified from their frequency and by considering vibration amplitudes in the horizontal and vertical channels of the AFM at different laser spot positions on the cantilever. For identifying contact resonance vibrational modes, we also consider the sensitivity of the resonant frequencies to a change in applied force and hence to tip-sample contact stiffness. Finally, we assess how existing analytical models can be used to accurately predict contact stiffness from contact-resonance HT-AFM results. A simple two-parameter Euler-Bernoulli beam model provided good agreement with FEA for in-phase modes up to a contact stiffness 500 times the cantilever spring constant. By providing insight into cantilever vibrations and exploring the potential of current analysis techniques, our results lay the groundwork

  3. DOE Fundamentals Handbook: Classical Physics

    SciTech Connect

    Not Available

    1992-06-01

    The Classical Physics Fundamentals Handbook was developed to assist nuclear facility operating contractors provide operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of physical forces and their properties. The handbook includes information on the units used to measure physical properties; vectors, and how they are used to show the net effect of various forces; Newton's Laws of motion, and how to use these laws in force and motion applications; and the concepts of energy, work, and power, and how to measure and calculate the energy involved in various applications. This information will provide personnel with a foundation for understanding the basic operation of various types of DOE nuclear facility systems and equipment.

  4. Fundamental neutron physics at LANSCE

    SciTech Connect

    Greene, G.

    1995-10-01

    Modern neutron sources and science share a common origin in mid-20th-century scientific investigations concerned with the study of the fundamental interactions between elementary particles. Since the time of that common origin, neutron science and the study of elementary particles have evolved into quite disparate disciplines. The neutron became recognized as a powerful tool for studying condensed matter with modern neutron sources being primarily used (and justified) as tools for neutron scattering and materials science research. The study of elementary particles has, of course, led to the development of rather different tools and is now dominated by activities performed at extremely high energies. Notwithstanding this trend, the study of fundamental interactions using neutrons has continued and remains a vigorous activity at many contemporary neutron sources. This research, like neutron scattering research, has benefited enormously by the development of modern high-flux neutron facilities. Future sources, particularly high-power spallation sources, offer exciting possibilities for continuing this research.

  5. Noise, vibration, harshness model of a rotating tyre

    NASA Astrophysics Data System (ADS)

    Bäcker, Manfred; Gallrein, Axel; Roller, Michael

    2016-04-01

    The tyre plays a fundamental role in the generation of acoustically perceptible driving noise and vibrations inside the vehicle. An essential part of these vibrations is induced by the road excitation and transferred via the tyre into the vehicle. There are two basic ways to study noise, vibration, harshness (NVH) behaviour: Simulations in time and frequency domains. Modelling the tyre transfer behaviour in frequency domain requires special attention to the rotation of the tyre. This paper shows the approach taken by the authors to include the transfer behaviour in the frequency range up to 250 Hz from geometric road excitations to resulting spindle forces in frequency domain. This paper validates the derived NVH tyre model by comparison with appropriate transient simulations of the base transient model.

  6. Fundamentals of gas measurement I

    SciTech Connect

    Dodds, D.E.

    1995-12-01

    To truly understand gas measurement, a person must understand gas measurement fundamentals. This includes the units of measurement, the behavior of the gas molecule, the property of gases, the gas laws, and the methods and means of measuring gas. Since the quality of gas is often the responsibility of the gas measurement technician, it is important that he or she have a knowledge of natural gas chemistry.

  7. Accurate ab Initio Spin Densities

    PubMed Central

    2012-01-01

    We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as a basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys.2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CASCI-type wave function provides insight into chemically interesting features of the molecule under study such as the distribution of α and β electrons in terms of Slater determinants, CI coefficients, and natural orbitals. The methodology is applied to an iron nitrosyl complex which we have identified as a challenging system for standard approaches [J. Chem. Theory Comput.2011, 7, 2740]. PMID:22707921

  8. Violation of fundamental symmetries and variation of fundamental constants in atomic phenomena

    SciTech Connect

    Flambaum, V. V.

    2007-06-13

    We present a review of recent works on variation of fundamental constants and violation of parity in atoms and nuclei.Theories unifying gravity with other interactions suggest temporal and spatial variation of the fundamental 'constants' in expanding Universe. The spatial variation can explain fine tuning of the fundamental constants which allows humans (and any life) to appear. We appeared in the area of the Universe where the values of the fundamental constants are consistent with our existence.We describe recent works devoted to the variation of the fine structure constant {alpha}, strong interaction and fundamental masses (Higgs vacuum). There are some hints for the variation in quasar absorption spectra, Big Bang nucleosynthesis, and Oklo natural nuclear reactor data.A very promising method to search for the variation consists in comparison of different atomic clocks. Huge enhancement of the variation effects happens in transitions between very close atomic and molecular energy levels. A new idea is to build a 'nuclear' clock based on UV transition in Thorium nucleus. This may allow to improve sensitivity to the variation up to 10 orders of magnitude. Measurements of violation of fundamental symmetries, parity (P) and time reversal (T), in atoms allows one to test unification theories in atomic experiments. We have developed an accurate method of many-body calculations - all-orders summation of dominating diagrams in residual e-e interaction. To calculate QED radiative corrections to energy levels and electromagnetic amplitudes in many-electron atoms and molecules we derived the ''radiative potential'' and the low-energy theorem. This method is simple and can be easily incorporated into any many-body theory approach. Using the radiative correction and many-body calculations we obtained the PNC amplitude EPNC = -0.898(1 {+-} 0.5%) x 10-11ieaB(-QW/N). From the measurements of the PNC amplitude we extracted the Cs weak charge QW = -72.66(29)exp(36)theor. The

  9. Theory of ultrafast photoinduced heterogeneous electron transfer: Decay of vibrational coherence into a finite electronic-vibrational quasicontinuum

    NASA Astrophysics Data System (ADS)

    Ramakrishna, S.; Willig, F.; May, V.

    2001-08-01

    Photo-induced electron transfer from a surface attached dye molecule to the band levels of a semiconductor is modeled via an electronic-vibronic quasicontinuum. The description enables one to obtain a fairly accurate expression for the decay of the excited molecular state, including initial vibronic coherences. The model accounts for (a) the effect of a finite band width, (b) variations in reorganization energy and electronic coupling, (c) various energetic positions for the injecting level, (d) different initial vibrational wave packets in the excited state, and (e) two vibrational modes participating in the electron transfer process. Most cases are studied numerically and can be reasonably well understood from the obtained decay expression.

  10. Low-energy vibrational spectra of flexible diphenyl molecules: biphenyl, diphenylmethane, bibenzyl and 2-, 3- and 4-phenyltoluene.

    PubMed

    Martin-Drumel, M A; Pirali, O; Falvo, C; Parneix, P; Gamboa, A; Calvo, F; Bréchignac, Ph

    2014-10-28

    Gas phase absorption far-infrared (FIR) spectra of six flexible hydrocarbon molecules containing two phenyl groups -biphenyl, diphenylmethane, bibenzyl and 2-, 3-, 4-phenyltoluene- are reported for the first time, allowing an accurate determination of most of their active low-frequency vibrational modes. DFT calculations have been carried out at the harmonic and perturbative anharmonic levels to predict the vibrational spectra of these molecules and unambiguously assign observed vibrational modes. PMID:25208925

  11. Compound hydraulic seismic source vibrator

    SciTech Connect

    Myers, W.J.

    1989-12-05

    This patent describes a compound seismic source vibrator. It comprises: a housing having an upper section and a low frequency radiating section; a low frequency means for vibrating the low frequency radiating section; a high frequency radiating section flexibly connected to the low frequency radiating section; and a high frequency means rigidly secured to the low frequency radiating section for separately vibrating the high frequency radiating section.

  12. Flow-induced vibrations-1987

    SciTech Connect

    Au-Yang, M.K.; Chen, S.S.

    1987-01-01

    This book contains 20 selections. Some of the titles are: Acoustic resonance in heat exchanger tube bundles--Part 1. Physical nature of the phenomenon; Theoretical and experimental studies on heat exchanger U-bend tube bundle vibration characteristics; Experimental model analysis of metallic pipeline conveying fluid; Leakage flow-induced vibration of an eccentric tube-in-tube slip joint; and A study on the vibrations of pipelines caused by internal pulsating flows.

  13. Torsional vibration of aircraft engines

    NASA Technical Reports Server (NTRS)

    Lurenbaum, Karl

    1932-01-01

    Exhaustive torsional-vibration investigations are required to determine the reliability of aircraft engines. A general outline of the methods used for such investigations and of the theoretical and mechanical means now available for this purpose is given, illustrated by example. True vibration diagrams are usually obtained from vibration measurements on the completed engine. Two devices for this purpose and supplementing each other, the D.V.L. torsiograph and the D.V.L. torsion recorder, are described in this report.

  14. Vibration damping method and apparatus

    DOEpatents

    Redmond, James M.; Barney, Patrick S.; Parker, Gordon G.; Smith, David A.

    1999-01-01

    The present invention provides vibration damping method and apparatus that can damp vibration in more than one direction without requiring disassembly, that can accommodate varying tool dimensions without requiring re-tuning, and that does not interfere with tool tip operations and cooling. The present invention provides active dampening by generating bending moments internal to a structure such as a boring bar to dampen vibration thereof.

  15. Vibration damping method and apparatus

    DOEpatents

    Redmond, J.M.; Barney, P.S.; Parker, G.G.; Smith, D.A.

    1999-06-22

    The present invention provides vibration damping method and apparatus that can damp vibration in more than one direction without requiring disassembly, that can accommodate varying tool dimensions without requiring re-tuning, and that does not interfere with tool tip operations and cooling. The present invention provides active dampening by generating bending moments internal to a structure such as a boring bar to dampen vibration thereof. 38 figs.

  16. The ν6 fundamental band of peroxyformic acid near 1125 cm -1

    NASA Astrophysics Data System (ADS)

    Bauder, A.; Dommen, J.; Hollenstein, H.; Luckhaus, D.; Quack, M.

    1990-10-01

    The infrared spectrum of peroxyformic acid (HCOOOH) has been measured by interferometric Fourier transform infrared spectroscopy. The ν6 (CO stretch) fundamental has been recorded at 0.006 cm -1 resolution. A total of 1111 peaks have been assigned to determine the rotational and centrifugal distortion constants of the upper vibrational level and the band center at 1124.9853 cm -1. An approximate integrated cross section ( G = 1.28 pm 2) has also been obtained and is compared with a result for the bandstrength of the CO stretching vibration in formic acid ( G = 3.6 pm 2).

  17. Accurate thermoelastic tensor and acoustic velocities of NaCl

    NASA Astrophysics Data System (ADS)

    Marcondes, Michel L.; Shukla, Gaurav; da Silveira, Pedro; Wentzcovitch, Renata M.

    2015-12-01

    Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor by using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.

  18. Differential equation based method for accurate approximations in optimization

    NASA Technical Reports Server (NTRS)

    Pritchard, Jocelyn I.; Adelman, Howard M.

    1990-01-01

    This paper describes a method to efficiently and accurately approximate the effect of design changes on structural response. The key to this new method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in msot cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacement are used to approximate bending stresses.

  19. Accurate thermoelastic tensor and acoustic velocities of NaCl

    SciTech Connect

    Marcondes, Michel L.; Shukla, Gaurav; Silveira, Pedro da; Wentzcovitch, Renata M.

    2015-12-15

    Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor by using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.

  20. Vibrational spectra and structural dynamic models of arsine-and phosphine-substituted biphenyl

    NASA Astrophysics Data System (ADS)

    Élkin, P. M.; Pulin, V. F.; Dzhalmuhambetova, E. A.

    2008-07-01

    Vibrational spectra of biphenylarsine, biphenylphosphine, biphenyldichloroarsine, and biphenyldichlorophosphine are analyzed by the DFT/B3LYP/6-31G(d) method. The fundamental vibrations of these compounds were interpreted based on direct quantum calculations of the geometrical and electronic structure in the anharmonic approximation. Solving the problem in the anharmonic approximation avoids the necessity of using a scaling procedure in predictive calculations.

  1. Microwave Spectra of Furazan. III. Rotation Spectra of Vibrationally Excited States

    NASA Astrophysics Data System (ADS)

    Stiefvater, Otto L.

    1990-10-01

    The pure rotational spectra of molecules in 21 vibrationally excited states of the heterocyclic compound furazan (C2H2N2O) have been detected and studied by DRM microwave spectroscopy. Rotational parameters are reported for the 12 fundamental levels below 1500 cm-1 , and the contri-butions from 10 vibrational modes to the effective rotational constants and to the inertia defect of furazan are calculated.

  2. Computer analysis of railcar vibrations

    NASA Technical Reports Server (NTRS)

    Vlaminck, R. R.

    1975-01-01

    Computer models and techniques for calculating railcar vibrations are discussed along with criteria for vehicle ride optimization. The effect on vibration of car body structural dynamics, suspension system parameters, vehicle geometry, and wheel and rail excitation are presented. Ride quality vibration data collected on the state-of-the-art car and standard light rail vehicle is compared to computer predictions. The results show that computer analysis of the vehicle can be performed for relatively low cost in short periods of time. The analysis permits optimization of the design as it progresses and minimizes the possibility of excessive vibration on production vehicles.

  3. Resonance vibrations of aircraft propellers

    NASA Technical Reports Server (NTRS)

    Liebers, Fritz

    1932-01-01

    On the basis of the consideration of various possible kinds of propeller vibrations, the resonance vibrations caused by unequal impacts of the propeller blades appear to be the most important. Their theoretical investigation is made by separate analysis of torsional and bending vibrations. This method is justified by the very great difference in the two natural frequencies of aircraft propeller blades. The calculated data are illustrated by practical examples. Thereby the observed vibration phenomenon in the given examples is explained by a bending resonance, for which the bending frequency of the propeller is equal to twice the revolution speed.

  4. Mobile high frequency vibrator system

    SciTech Connect

    Fair, D.W.; Buller, P.L.

    1985-01-08

    A carrier mounted seismic vibrator system that is primarily adapted for generation of high force, high frequency seismic energy into an earth medium. The apparatus includes first and second vibrators as supported by first and second lift systems disposed in tandem juxtaposition generally centrally in said vehicle, and the lift systems are designed to maintain equal hold-down force on the vibrator coupling baseplates without exceeding the weight of the carrier vehicle. The juxtaposed vibrators are then energized in synchronized relationship to propagate increased amounts of higher frequency seismic energy into an earth medium.

  5. Measuring Vibrations With Nonvibration Sensors

    NASA Technical Reports Server (NTRS)

    Hill, Arthur J.

    1988-01-01

    Information about vibrations of structure and/or of nonvibration sensor attached to structure extracted from output of sensor. Sensor operated in usual way except, output fed to power-spectral-density analyzer. Vibrational components easily distinguishable in analyzer output because they have frequencies much higher than those of more-slowly-varying temperature, pressure, or other normally desired components. Spectral-analysis technique applied successfully to high-frequency resistance changes in output of platinum-wire resistance thermometer: vibrational peaks in resistance frequency spectrum confirmed by spectrum from accelerometer. Technique also showed predicted 17-kHz vibrational resonance in strain-guage-supporting beam in pressure sensor.

  6. Analytical solutions to the fundamental frequency of arbitrary laminated plates under various boundary conditions

    NASA Astrophysics Data System (ADS)

    Luo, Yingqin; Hong, Ming; Liu, Yuan

    2015-03-01

    In recent years, as the composite laminated plates are widely used in engineering practice such as aerospace, marine and building engineering, the vibration problem of the composite laminated plates is becoming more and more important. Frequency, especially the fundamental frequency, has been considered as an important factor in vibration problem. In this paper, a calculation method of the fundamental frequency of arbitrary laminated plates under various boundary conditions is proposed. The vibration differential equation of the laminated plates is established at the beginning of this paper and the frequency formulae of specialty orthotropic laminated plates under various boundary conditions and antisymmetric angle-ply laminated plates with simply-supported edges are investigated. They are proved to be correct. Simple algorithm of the fundamental frequency for multilayer antisymmetric and arbitrary laminated plates under various boundary conditions is studied by a series of typical examples. From the perspective of coupling, when the number of laminated plates layers N > 8-10, some coupling influence on the fundamental frequency can be neglected. It is reasonable to use specialty orthotropic laminated plates with the same thickness but less layers to calculate the corresponding fundamental frequency of laminated plates. Several examples are conducted to prove correctness of this conclusion. At the end of this paper, the influence of the selected number of layers of specialty orthotropic laminates on the fundamental frequency is investigated. The accuracy and complexity are determined by the number of layers. It is necessary to use proper number of layers of special orthotropic laminates with the same thickness to simulate the fundamental frequency in different boundary conditions.

  7. Fundamental Limits to Cellular Sensing

    NASA Astrophysics Data System (ADS)

    ten Wolde, Pieter Rein; Becker, Nils B.; Ouldridge, Thomas E.; Mugler, Andrew

    2016-03-01

    In recent years experiments have demonstrated that living cells can measure low chemical concentrations with high precision, and much progress has been made in understanding what sets the fundamental limit to the precision of chemical sensing. Chemical concentration measurements start with the binding of ligand molecules to receptor proteins, which is an inherently noisy process, especially at low concentrations. The signaling networks that transmit the information on the ligand concentration from the receptors into the cell have to filter this receptor input noise as much as possible. These networks, however, are also intrinsically stochastic in nature, which means that they will also add noise to the transmitted signal. In this review, we will first discuss how the diffusive transport and binding of ligand to the receptor sets the receptor correlation time, which is the timescale over which fluctuations in the state of the receptor, arising from the stochastic receptor-ligand binding, decay. We then describe how downstream signaling pathways integrate these receptor-state fluctuations, and how the number of receptors, the receptor correlation time, and the effective integration time set by the downstream network, together impose a fundamental limit on the precision of sensing. We then discuss how cells can remove the receptor input noise while simultaneously suppressing the intrinsic noise in the signaling network. We describe why this mechanism of time integration requires three classes (groups) of resources—receptors and their integration time, readout molecules, energy—and how each resource class sets a fundamental sensing limit. We also briefly discuss the scheme of maximum-likelihood estimation, the role of receptor cooperativity, and how cellular copy protocols differ from canonical copy protocols typically considered in the computational literature, explaining why cellular sensing systems can never reach the Landauer limit on the optimal trade

  8. Systematic studies of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods: Applications to asymmetric and symmetric top and linear polyatomic molecules

    SciTech Connect

    Clabo, D.A. Jr.

    1987-04-01

    Inclusion of the anharmonicity normal mode vibrations (i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface) is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules.

  9. Structural Acoustics and Vibrations

    NASA Astrophysics Data System (ADS)

    Chaigne, Antoine

    This chapter is devoted to vibrations of structures and to their coupling with the acoustic field. Depending on the context, the radiated sound can be judged as desirable, as is mostly the case for musical instruments, or undesirable, like noise generated by machinery. In architectural acoustics, one main goal is to limit the transmission of sound through walls. In the automobile industry, the engineers have to control the noise generated inside and outside the passenger compartment. This can be achieved by means of passive or active damping. In general, there is a strong need for quieter products and better sound quality generated by the structures in our daily environment.

  10. Turbine blade vibration dampening

    DOEpatents

    Cornelius, C.C.; Pytanowski, G.P.; Vendituoli, J.S.

    1997-07-08

    The present turbine wheel assembly increases component life and turbine engine longevity. The combination of the strap and the opening combined with the preestablished area of the outer surface of the opening and the preestablished area of the outer circumferential surface of the strap and the friction between the strap and the opening increases the life and longevity of the turbine wheel assembly. Furthermore, the mass ``M`` or combined mass ``CM`` of the strap or straps and the centrifugal force assist in controlling vibrations and damping characteristics. 5 figs.

  11. Turbine blade vibration dampening

    DOEpatents

    Cornelius, Charles C.; Pytanowski, Gregory P.; Vendituoli, Jonathan S.

    1997-07-08

    The present turbine wheel assembly increases component life and turbine engine longevity. The combination of the strap and the opening combined with the preestablished area of the outer surface of the opening and the preestablished area of the outer circumferential surface of the strap and the friction between the strap and the opening increases the life and longevity of the turbine wheel assembly. Furthermore, the mass "M" or combined mass "CM" of the strap or straps and the centrifugal force assist in controlling vibrations and damping characteristics.

  12. Solid Lubrication Fundamentals and Applications

    NASA Technical Reports Server (NTRS)

    Miyoshi, Kazuhisa

    2001-01-01

    Solid Lubrication Fundamentals and Applications description of the adhesion, friction, abrasion, and wear behavior of solid film lubricants and related tribological materials, including diamond and diamond-like solid films. The book details the properties of solid surfaces, clean surfaces, and contaminated surfaces as well as discussing the structures and mechanical properties of natural and synthetic diamonds; chemical-vapor-deposited diamond film; surface design and engineering toward wear-resistant, self-lubricating diamond films and coatings. The author provides selection and design criteria as well as applications for synthetic and natural coatings in the commercial, industrial and aerospace industries..

  13. Reconstruction of fundamental SUSY parameters

    SciTech Connect

    P. M. Zerwas et al.

    2003-09-25

    We summarize methods and expected accuracies in determining the basic low-energy SUSY parameters from experiments at future e{sup +}e{sup -} linear colliders in the TeV energy range, combined with results from LHC. In a second step we demonstrate how, based on this set of parameters, the fundamental supersymmetric theory can be reconstructed at high scales near the grand unification or Planck scale. These analyses have been carried out for minimal supergravity [confronted with GMSB for comparison], and for a string effective theory.

  14. A comparison of two methods for selecting vibrational configuration interaction spaces on a heptatomic system: ethylene oxide.

    PubMed

    Bégué, Didier; Gohaud, Neil; Pouchan, Claude; Cassam-Chenaï, Patrick; Liévin, Jacques

    2007-10-28

    Two recently developed methods for solving the molecular vibrational Schrodinger equation, namely, the parallel vibrational multiple window configuration interaction and the vibrational mean field configuration interaction, are presented and compared on the same potential energy surface of ethylene oxide, c-C(2)H(4)O. It is demonstrated on this heptatomic system with strong resonances that both approaches converge towards the same fundamental frequencies. This confirms their ability to tackle the vibrational problem of large molecules for which full configuration interaction calculations are not tractable. PMID:17979327

  15. Dynamic Tire Pressure Sensor for Measuring Ground Vibration

    PubMed Central

    Wang, Qi; McDaniel, James Gregory; Wang, Ming L.

    2012-01-01

    This work presents a convenient and non-contact acoustic sensing approach for measuring ground vibration. This approach, which uses an instantaneous dynamic tire pressure sensor (DTPS), possesses the capability to replace the accelerometer or directional microphone currently being used for inspecting pavement conditions. By measuring dynamic pressure changes inside the tire, ground vibration can be amplified and isolated from environmental noise. In this work, verifications of the DTPS concept of sensing inside the tire have been carried out. In addition, comparisons between a DTPS, ground-mounted accelerometer, and directional microphone are made. A data analysis algorithm has been developed and optimized to reconstruct ground acceleration from DTPS data. Numerical and experimental studies of this DTPS reveal a strong potential for measuring ground vibration caused by a moving vehicle. A calibration of transfer function between dynamic tire pressure change and ground acceleration may be needed for different tire system or for more accurate application. PMID:23202206

  16. Dynamic tire pressure sensor for measuring ground vibration.

    PubMed

    Wang, Qi; McDaniel, James Gregory; Wang, Ming L

    2012-01-01

    This work presents a convenient and non-contact acoustic sensing approach for measuring ground vibration. This approach, which uses an instantaneous dynamic tire pressure sensor (DTPS), possesses the capability to replace the accelerometer or directional microphone currently being used for inspecting pavement conditions. By measuring dynamic pressure changes inside the tire, ground vibration can be amplified and isolated from environmental noise. In this work, verifications of the DTPS concept of sensing inside the tire have been carried out. In addition, comparisons between a DTPS, ground-mounted accelerometer, and directional microphone are made. A data analysis algorithm has been developed and optimized to reconstruct ground acceleration from DTPS data. Numerical and experimental studies of this DTPS reveal a strong potential for measuring ground vibration caused by a moving vehicle. A calibration of transfer function between dynamic tire pressure change and ground acceleration may be needed for different tire system or for more accurate application. PMID:23202206

  17. On the transmissibilities of nonlinear vibration isolation system

    NASA Astrophysics Data System (ADS)

    Lu, Zeqi; Brennan, Michael J.; Chen, Li-Qun

    2016-08-01

    Transmissibility is a key parameter to quantify the effectiveness of a vibration isolation system. Under harmonic excitation, the force transmissibility of a linear vibration isolation system is defined as the ratio between the amplitude of the force transmitted to the host structure and the excitation force amplitude, and the displacement transmissibility is the ratio between the displacement amplitude of the payload and that of the base. For a nonlinear vibration isolation system, the force or the displacement responses usually have more frequency components than the excitation. For a harmonic excitation, the response may be periodic, quasi-periodic or chaotic. Therefore, the amplitude ratio cannot well define the transmissibility. The root-mean-square ratio of the response to the excitation is suggested to define the transmissibility. The significance of the modified transmissibility is highlighted in a nonlinear two-stage vibration isolation system consisting of two linear spring connected linear vibration isolators with two additional horizontal linear springs. Harmonic balance method (HBM) is applied to determine the responses with the fundamental and third harmonic. Numerical simulations reveal that chaos may occur in the responses. In both cases, the modified transmissibility works while the original definition cannot be applied to chaotic response.

  18. Coherent control of multiple vibrational excitations for optimal detection

    NASA Astrophysics Data System (ADS)

    McGrane, S. D.; Scharff, R. J.; Greenfield, M.; Moore, D. S.

    2009-10-01

    While the means to selectively excite a single vibrational mode using ultrafast pulse shaping are well established, the subsequent problem of selectively exciting multiple vibrational modes simultaneously has been largely neglected. The coherent control of multiple vibrational excitations has applications in control of chemistry, chemical detection and molecular vibrational quantum information processing. Using simulations and experiments, we demonstrate that multiple vibrational modes can be selectively excited with the concurrent suppression of multiple interfering modes by orders of magnitude. While the mechanism of selectivity is analogous to that of single mode selectivity, the interferences required to select multiple modes require complicated non-intuitive pulse trains. Additionally, we show that selective detection can be achieved by the optimal pulse shape, even when the nature of the interfering species is varied, suggesting that optimized detection should be practical in real world applications. Experimental measurements of the multiplex coherent anti-Stokes Raman spectra (CARS) and CARS decay times of toluene, acetone, cis-stilbene and nitromethane liquids are reported, along with optimizations attempting to selectively excite nitromethane in a mixture of the four solvents. The experimental implementation exhibits a smaller degree of signal to background enhancement than predicted, which is primarily attributed to the single objective optimization methodology and not to fundamental limitations.

  19. Coupling between flexural modes in free vibration of single-walled carbon nanotubes

    SciTech Connect

    Liu, Rumeng; Wang, Lifeng

    2015-12-15

    The nonlinear thermal vibration behavior of a single-walled carbon nanotube (SWCNT) is investigated by molecular dynamics simulation and a nonlinear, nonplanar beam model. Whirling motion with energy transfer between flexural motions is found in the free vibration of the SWCNT excited by the thermal motion of atoms where the geometric nonlinearity is significant. A nonlinear, nonplanar beam model considering the coupling in two vertical vibrational directions is presented to explain the whirling motion of the SWCNT. Energy in different vibrational modes is not equal even over a time scale of tens of nanoseconds, which is much larger than the period of fundamental natural vibration of the SWCNT at equilibrium state. The energy of different modes becomes equal when the time scale increases to the microsecond range.

  20. Coupling between flexural modes in free vibration of single-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Liu, Rumeng; Wang, Lifeng

    2015-12-01

    The nonlinear thermal vibration behavior of a single-walled carbon nanotube (SWCNT) is investigated by molecular dynamics simulation and a nonlinear, nonplanar beam model. Whirling motion with energy transfer between flexural motions is found in the free vibration of the SWCNT excited by the thermal motion of atoms where the geometric nonlinearity is significant. A nonlinear, nonplanar beam model considering the coupling in two vertical vibrational directions is presented to explain the whirling motion of the SWCNT. Energy in different vibrational modes is not equal even over a time scale of tens of nanoseconds, which is much larger than the period of fundamental natural vibration of the SWCNT at equilibrium state. The energy of different modes becomes equal when the time scale increases to the microsecond range.

  1. Accurate calculations of bound rovibrational states for argon trimer

    SciTech Connect

    Brandon, Drew; Poirier, Bill

    2014-07-21

    This work presents a comprehensive quantum dynamics calculation of the bound rovibrational eigenstates of argon trimer (Ar{sub 3}), using the ScalIT suite of parallel codes. The Ar{sub 3} rovibrational energy levels are computed to a very high level of accuracy (10{sup −3} cm{sup −1} or better), and up to the highest rotational and vibrational excitations for which bound states exist. For many of these rovibrational states, wavefunctions are also computed. Rare gas clusters such as Ar{sub 3} are interesting because the interatomic interactions manifest through long-range van der Waals forces, rather than through covalent chemical bonding. As a consequence, they exhibit strong Coriolis coupling between the rotational and vibrational degrees of freedom, as well as highly delocalized states, all of which renders accurate quantum dynamical calculation difficult. Moreover, with its (comparatively) deep potential well and heavy masses, Ar{sub 3} is an especially challenging rare gas trimer case. There are a great many rovibrational eigenstates to compute, and a very high density of states. Consequently, very few previous rovibrational state calculations for Ar{sub 3} may be found in the current literature—and only for the lowest-lying rotational excitations.

  2. Accurate calculations of bound rovibrational states for argon trimer.

    PubMed

    Brandon, Drew; Poirier, Bill

    2014-07-21

    This work presents a comprehensive quantum dynamics calculation of the bound rovibrational eigenstates of argon trimer (Ar3), using the ScalIT suite of parallel codes. The Ar3 rovibrational energy levels are computed to a very high level of accuracy (10(-3) cm(-1) or better), and up to the highest rotational and vibrational excitations for which bound states exist. For many of these rovibrational states, wavefunctions are also computed. Rare gas clusters such as Ar3 are interesting because the interatomic interactions manifest through long-range van der Waals forces, rather than through covalent chemical bonding. As a consequence, they exhibit strong Coriolis coupling between the rotational and vibrational degrees of freedom, as well as highly delocalized states, all of which renders accurate quantum dynamical calculation difficult. Moreover, with its (comparatively) deep potential well and heavy masses, Ar3 is an especially challenging rare gas trimer case. There are a great many rovibrational eigenstates to compute, and a very high density of states. Consequently, very few previous rovibrational state calculations for Ar3 may be found in the current literature-and only for the lowest-lying rotational excitations. PMID:25053315

  3. Accurate bond dissociation energies (D 0) for FHF- isotopologues

    NASA Astrophysics Data System (ADS)

    Stein, Christopher; Oswald, Rainer; Sebald, Peter; Botschwina, Peter; Stoll, Hermann; Peterson, Kirk A.

    2013-09-01

    Accurate bond dissociation energies (D 0) are determined for three isotopologues of the bifluoride ion (FHF-). While the zero-point vibrational contributions are taken from our previous work (P. Sebald, A. Bargholz, R. Oswald, C. Stein, P. Botschwina, J. Phys. Chem. A, DOI: 10.1021/jp3123677), the equilibrium dissociation energy (D e ) of the reaction ? was obtained by a composite method including frozen-core (fc) CCSD(T) calculations with basis sets up to cardinal number n = 7 followed by extrapolation to the complete basis set limit. Smaller terms beyond fc-CCSD(T) cancel each other almost completely. The D 0 values of FHF-, FDF-, and FTF- are predicted to be 15,176, 15,191, and 15,198 cm-1, respectively, with an uncertainty of ca. 15 cm-1.

  4. Vibrational Control of Bimolecular Reactions with Methane by Mode, Bond, and Stereo Selectivity.

    PubMed

    Liu, Kopin

    2016-05-27

    Vibrational motions of a polyatomic molecule are multifold and can be as simple as stretches or bends or as complex as concerted motions of many atoms. Different modes of excitation often possess different capacities in driving a bimolecular chemical reaction, with distinct dynamic outcomes. Reactions with vibrationally excited methane and its isotopologs serve as a benchmark for advancing our fundamental understanding of polyatomic reaction dynamics. Here, some recent progress in this area is briefly reviewed. Particular emphasis is placed on the key concepts developed from those studies. The interconnections among mode and bond selectivity, Polanyi's rules, and newly introduced vibrational-induced steric phenomena are highlighted. PMID:26980310

  5. Efficient calculation of potential energy surfaces for the generation of vibrational wave functions

    NASA Astrophysics Data System (ADS)

    Rauhut, Guntram

    2004-11-01

    An automatic procedure for the generation of potential energy surfaces based on high level ab initio calculations is described. It allows us to determine the vibrational wave functions for molecules of up to ten atoms. Speedups in computer time of about four orders of magnitude in comparison to standard implementations were achieved. Effects due to introduced approximations—within the computation of the potential—on fundamental modes obtained from vibrational self-consistent field and vibrational configuration interaction calculations are discussed. Benchmark calculations are provided for formaldehyde and 1,2,5-oxadiazole (furazan).

  6. Efficient calculation of potential energy surfaces for the generation of vibrational wave functions.

    PubMed

    Rauhut, Guntram

    2004-11-15

    An automatic procedure for the generation of potential energy surfaces based on high level ab initio calculations is described. It allows us to determine the vibrational wave functions for molecules of up to ten atoms. Speedups in computer time of about four orders of magnitude in comparison to standard implementations were achieved. Effects due to introduced approximations--within the computation of the potential--on fundamental modes obtained from vibrational self-consistent field and vibrational configuration interaction calculations are discussed. Benchmark calculations are provided for formaldehyde and 1,2,5-oxadiazole (furazan). PMID:15538851

  7. Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions.

    PubMed

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-28

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH(+) ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations. PMID:24697449

  8. Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions

    NASA Astrophysics Data System (ADS)

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-01

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH+ ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations.

  9. Accurate Development of Thermal Neutron Scattering Cross Section Libraries

    SciTech Connect

    Hawari, Ayman; Dunn, Michael

    2014-06-10

    The objective of this project is to develop a holistic (fundamental and accurate) approach for generating thermal neutron scattering cross section libraries for a collection of important enutron moderators and reflectors. The primary components of this approach are the physcial accuracy and completeness of the generated data libraries. Consequently, for the first time, thermal neutron scattering cross section data libraries will be generated that are based on accurate theoretical models, that are carefully benchmarked against experimental and computational data, and that contain complete covariance information that can be used in propagating the data uncertainties through the various components of the nuclear design and execution process. To achieve this objective, computational and experimental investigations will be performed on a carefully selected subset of materials that play a key role in all stages of the nuclear fuel cycle.

  10. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2013-07-01 2013-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  11. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2010-07-01 2010-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  12. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2011-07-01 2011-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  13. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2014-07-01 2014-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  14. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2012-07-01 2012-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  15. Inversion vibration of PH3+(X~ 2A2'') studied by zero kinetic energy photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Yang, Jie; Li, Juan; Hao, Yusong; Zhou, Chang; Mo, Yuxiang

    2006-08-01

    We report the first rotationally resolved spectroscopic studies on PH3+(X˜A2″2) using zero kinetic energy photoelectron spectroscopy and coherent VUV radiation. The spectra about 8000cm-1 above the ground vibrational state of PH3+(X˜A2″2) have been recorded. We observed the vibrational energy level splittings of PH3+(X˜A2″2) due to the tunneling effect in the inversion (symmetric bending) vibration (ν2+). The energy splitting for the first inversion vibrational state (0+/0-) is 5.8cm-1. The inversion vibrational energy levels, rotational constants, and adiabatic ionization energies (IEs) for ν2+=0-16 have been determined. The bond angles between the neighboring P-H bonds and the P-H bond lengths are also obtained using the experimentally determined rotational constants. With the increasing of the inversion vibrational excitations (ν2+), the bond lengths (P-H) increase a little and the bond angles (H-P-H) decrease a lot. The inversion vibrational energy levels have also been calculated by using one dimensional potential model and the results are in good agreement with the experimental data for the first several vibrational levels. In addition to inversion vibration, we also observed firstly the other two vibrational modes: the symmetric P-H stretching vibration (ν1+) and the degenerate bending vibration (ν4+). The fundamental frequencies for ν1+ and ν4+ are 2461.6 (±2) and 1043.9 (±2)cm-1, respectively. The first IE for PH3 was determined as 79670.9 (±1)cm-1.

  16. Laser-Based Measurement Of Torsional Vibration

    NASA Astrophysics Data System (ADS)

    Eastwood, P. G.; Halliwell, N. A.

    1986-07-01

    Investigations of the torsional vibration characteristics of shaft systems which transmit pulsating torques are an important part of a machinery designer's responsibility. Satisfactory operation of such systems depends to a large extent on successful treatment of this vibration problem, since incorrectly or insufficiently controlled torsional oscillations can lead to fatigue failure, rapid bearing wear, gear hammer etc. The problem is particularly severe in engine crankshaft design where numerous failures have been traced to abnormal vibration at "critical" speeds. Traditionally, the monitoring of torsional oscillation has been performed using strain gauges, slip rings and a variety of mechanical and electrical "torsiographs". More recently systems employing slotted discs or toothed wheels together with proximity transducers have been preferred, but a disadvantage arises from all these methods in that they require contact with the rotating component which necessitates "downtime" for transducer attachment. Moreover, physical access to the rotating surface is often restricted thus making the use of such methods impractical. The "cross-beam" laser velocimeter provides a means of measuring torsional vibration by a non-contact method, thus effectively overcoming the disadvantages of previous measurement systems. This well established laser-based instrument provides a time-resolved voltage analogue of shaft tangential surface velocity and laboratory and field tests have shown it to be both accurate and reliable. The versatility of this instrument, however, is restricted by the need for accurate positioning, since the velocimeter must be arranged so that the rotating surface always traverses the beam intersection region, which is typically only a fraction of a millimetre in length. As a consequence use is restricted to components of circular cross section. This paper compares and contrasts the "cross-beam" system with a new laser instrument, the laser torsional vibrometer

  17. Welding characteristics of 27, 40 and 67 kHz ultrasonic plastic welding systems using fundamental- and higher-resonance frequencies.

    PubMed

    Tsujino, Jiromaru; Hongoh, Misugi; Yoshikuni, Masafumi; Hashii, Hidekazu; Ueoka, Tetsugi

    2004-04-01

    The welding characteristics of 27, 40 and 67 kHz ultrasonic plastic welding systems that are driven at only the fundamental-resonance frequency vibration were compared, and also those of the welding systems that were driven at the fundamental and several higher resonance frequencies simultaneously were studied. At high frequency, welding characteristics can be improved due to the larger vibration loss of plastic materials. For welding of rather thin or small specimens, as the fundamental frequency of these welding systems is higher and the numbers of driven higher frequencies are driven simultaneously, larger welded area and weld strength were obtained. PMID:15047274

  18. Encoding voice fundamental frequency into vibrotactile frequency.

    PubMed

    Rothenberg, M; Molitor, R D

    1979-10-01

    Measured in this study was the ability of eight hearing and five deaf subjects to identify the stress pattern in a short sentence from the variation in voice fundamental frequency (F0), when presented aurally (for hearing subjects) and when transformed into vibrotactile pulse frequency. Various transformations from F0 to pulse frequency were tested in an attempt to determine an optimum transformation, the amount of F0 information that could be transmitted, and what the limitations in the tactile channel might be. The results indicated that a one- or two-octave reduction of F0 vibrotactile frequency (transmitting every second or third glottal pulse) might result in a significant ability to discriminate the intonation patterns associated with moderate-to-strong patterns of sentence stress in English. However, accurate reception of the details of the intonation pattern may require a slower than normal pronounciation because of an apparent temporal indeterminacy of about 200 ms in the perception of variations in vibrotactile frequency. A performance deficit noted for the two prelingually, profoundly deaf subjects with marginally discriminable encodings offers some support for our previous hypothesis that there is a natural association between auditory pitch and perceived vibrotactile frequency. PMID:159917

  19. Highly precise clocks to test fundamental physics

    NASA Astrophysics Data System (ADS)

    Bize, S.; Wolf, P.

    2012-12-01

    Highly precise atomic clocks and precision oscillators are excellent tools to test founding principles, such as the Equivalence Principle, which are the basis of modern physics. A large variety of tests are possible, including tests of Local Lorentz Invariance, of Local Position Invariance like, for example, tests of the variability of natural constants with time and with gravitation potential, tests of isotropy of space, etc. Over several decades, SYRTE has developed an ensemble of highly accurate atomic clocks and oscillators using a large diversity of atomic species and methods. The SYRTE clock ensemble comprises hydrogen masers, Cs and Rb atomic fountain clocks, Sr and Hg optical lattice clocks, as well as ultra stable oscillators both in the microwave domain (cryogenic sapphire oscillator) and in the optical domain (Fabry-Perot cavity stabilized ultra stable lasers) and means to compare these clocks locally or remotely (fiber links in the RF and the optical domain, femtosecond optical frequency combs, satellite time and frequency transfer methods). In this paper, we list the fundamental physics tests that have been performed over the years with the SYRTE clock ensemble. Several of these tests are done thanks to the collaboration with partner institutes including the University of Western Australia, the Max Planck Institut für Quantenoptik in Germany, and others.

  20. Two-voice fundamental frequency estimation

    NASA Astrophysics Data System (ADS)

    de Cheveigné, Alain

    2002-05-01

    An algorithm is presented that estimates the fundamental frequencies of two concurrent voices or instruments. The algorithm models each voice as a periodic function of time, and jointly estimates both periods by cancellation according to a previously proposed method [de Cheveigné and Kawahara, Speech Commun. 27, 175-185 (1999)]. The new algorithm improves on the old in several respects; it allows an unrestricted search range, effectively avoids harmonic and subharmonic errors, is more accurate (it uses two-dimensional parabolic interpolation), and is computationally less costly. It remains subject to unavoidable errors when periods are in certain simple ratios and the task is inherently ambiguous. The algorithm is evaluated on a small database including speech, singing voice, and instrumental sounds. It can be extended in several ways; to decide the number of voices, to handle amplitude variations, and to estimate more than two voices (at the expense of increased processing cost and decreased reliability). It makes no use of instrument models, learned or otherwise, although it could usefully be combined with such models. [Work supported by the Cognitique programme of the French Ministry of Research and Technology.

  1. Melt Stirring by Horizontal Crucible Vibration

    NASA Technical Reports Server (NTRS)

    Wolf, M. F.; Elwell, D.; Feigelson, R. S.

    1985-01-01

    Horizontal vibration suggested as technique for more effective stirring of melts in crystal-growth apparatus. Vibrational technique may replace accelerated crucible rotation. Potential superiority of vibrational technique shown by preliminary experiments in which ink stirred into water.

  2. 14 CFR 27.907 - Engine vibration.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... engine to excessive vibration stresses. This must be shown by a vibration investigation. (c) No part of the rotor drive system may be subjected to excessive vibration stresses. Rotor Drive System...

  3. 14 CFR 27.907 - Engine vibration.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... engine to excessive vibration stresses. This must be shown by a vibration investigation. (c) No part of the rotor drive system may be subjected to excessive vibration stresses. Rotor Drive System...

  4. Studies Of Vibrations In Gearboxes

    NASA Technical Reports Server (NTRS)

    Choy, Fred K.; Ruan, Yeefeng F.; Tu, Yu K.; Zakrajsek, James J.; Oswald, Fred B.; Coy, John J.; Townsend, Dennis P.

    1994-01-01

    Three NASA technical memorandums summarize studies of vibrations in gearboxes. Directed toward understanding and reducing gearbox noise caused by coupling of vibrations from meshing gears, through gear shafts and their bearings, to surfaces of gearbox housings. Practical systems in which understanding and reduction of gearbox noise beneficial include helicopter, car, and truck transmissions; stationary geared systems; and gear-driven actuator systems.

  5. Vibration Response of Airplane Structures

    NASA Technical Reports Server (NTRS)

    Theodorsen, Theodore; Gelalles, A G

    1935-01-01

    This report presents test results of experiments on the vibration-response characteristics of airplane structures on the ground and in flight. It also gives details regarding the construction and operation of vibration instruments developed by the National Advisory Committee for Aeronautics.

  6. Drillstring vibrations create crooked holes

    SciTech Connect

    Dareing, D.W.

    1984-01-01

    Boreholes in hard formations sometimes deviate when the drillstring runs rough or the kelly bounces severely. This article explains how drillstring vibrations produce crooked holes in hard formations. It shows how to reduce dog-leg severity through vibration control. Dog-legs are known to produce cyclic bending-type fatigue loads in drill pipe and collars. Longitudinal and torsional vibrational stresses are additive to rotational bending and further reduce the life of drillstring tubulars. Vibration-induced dog-legs are therefore more damaging to drillstrings than other dog-leg producing mechanisms because total cyclic fatigue loading is the combined effect of bending stress reversal due to rotation plus vibrational stress variations. The vibration-induced dog-leg concept is based on overall vibration response of drillstrings, resultant dynamic displacements of roller cone drill bits, and corresponding dynamic forces between bit and formation. The concept explains how dynamic forces generated by roller cone rock bits might produce helical bore holes in hard homogeneous formations. Dog-legs in hard formations may be due in part to drillstring vibrations. The wellbore deviation concept relates only to roller cone rock bits and is based on dynamically reorienting three-lobed formation pattern hammered out by bottomhole assembly resonance. Analytical studies are needed to determine the effect of bit force impact point location on chip formation and rock removal. Field studies of various bottom hole assemblies operating at critical rotary speeds coupled with directional surveys are needed to test the validity of this theory.

  7. Nonlinear vibrations of viscoelastic rectangular plates

    NASA Astrophysics Data System (ADS)

    Amabili, Marco

    2016-02-01

    Nonlinear vibrations of viscoelastic thin rectangular plates subjected to normal harmonic excitation in the spectral neighborhood of the lowest resonances are investigated. The von Kármán nonlinear strain-displacement relationships are used and geometric imperfections are taken into account. The material is modeled as a Kelvin-Voigt viscoelastic solid by retaining all the nonlinear terms. The discretized nonlinear equations of motion are studied by using the arclength continuation and collocation method. Numerical results are obtained for the fundamental mode of a simply supported square plate with immovable edges by using models with 16 and 22 degrees of freedom and investigating solution convergence. Comparison to viscous damping and the effect of neglecting nonlinear viscoelastic damping terms are shown. The change of the frequency-response with the retardation time parameter is also investigated as well as the effect of geometric imperfections.

  8. Characteristic molecular vibrations of adenosine receptor ligands.

    PubMed

    Chee, Hyun Keun; Yang, Jin-San; Joung, Je-Gun; Zhang, Byoung-Tak; Oh, S June

    2015-02-13

    Although the regulation of membrane receptor activation is known to be crucial for molecular signal transduction, the molecular mechanism underlying receptor activation is not fully elucidated. Here we study the physicochemical nature of membrane receptor behavior by investigating the characteristic molecular vibrations of receptor ligands using computational chemistry and informatics methods. By using information gain, t-tests, and support vector machines, we have identified highly informative features of adenosine receptor (AdoR) ligand and corresponding functional amino acid residues such as Asn (6.55) of AdoR that has informative significance and is indispensable for ligand recognition of AdoRs. These findings may provide new perspectives and insights into the fundamental mechanism of class A G protein-coupled receptor activation. PMID:25622891

  9. A fundamental model of mistuning for system identification and forced response prediction

    NASA Astrophysics Data System (ADS)

    Feiner, Drew M.

    The vibratory response of a turbine blade is very sensitive to small changes in the blade properties. Therefore, the variations that come from the manufacturing process and wear can significantly increase a blade's vibratory stress at resonance. This phenomenon, referred to as mistuning, can cause blades in a gas turbine engine to fail from high cycle fatigue. A new reduced order model of mistuned bladed disk vibration is presented. This new approach is shown to accurately represent the response of real turbine geometries when only a single family of modes is excited. Yet its mathematical form is even simpler than that of a mass-spring model. Because it requires only minimal input data, this model is much easier to use than previous reduced order methods. Furthermore, its simplicity allows the fundamental parameters that control mistuning to be readily identified. This model is then used to develop a set of analysis tools to assess the mistuning in an engine component and predict its vibratory response under rotating conditions. These tools include a completely experimental method of system identification which uses vibratory response measurements of the bladed disk system as a whole to infer its mistuning. As a system-based method, this approach is particularly well suited to integrally bladed rotors, whose blades cannot be removed for individual testing. Next, an analytical method is developed to adjust mistuning for the effects of centrifugal stiffening. The approach allows mistuning measured from a stationary rotor to be used to predict the part's forced response under rotating conditions. Finally, the system identification method is extended to allow forced response measurements from a rotating test to be used as input. The mistuning measured through this approach will reflect all effects present during the operating conditions. One particular advantage of this method is that it can capture the effect of centrifugal loading on the mistuning of conventionally

  10. Semiclassical nonlinear response functions for coupled anharmonic vibrations

    SciTech Connect

    Gruenbaum, Scott M.; Loring, Roger F.

    2009-11-28

    Observables in linear and nonlinear infrared spectroscopy may be computed from vibrational response functions describing nuclear dynamics on a single electronic surface. We demonstrate that the Herman-Kluk (HK) semiclassical approximation to the quantum propagator yields an accurate representation of quantum coherence effects in linear and nonlinear response functions for coupled anharmonic oscillators. A considerable numerical price is paid for this accuracy; the calculation requires a multidimensional integral over a highly oscillatory integrand that also grows without bound as a function of evolution times. The interference among classical trajectories in the HK approximation produces quantization of good action variables. By treating this interference analytically, we develop a mean-trajectory (MT) approximation that requires only the propagation of classical trajectories linked by transitions in action. The MT approximation accurately reproduces coherence effects in response functions of coupled anharmonic oscillators in a regime in which the observables are strongly influenced by these interactions among vibrations.

  11. Astronomical reach of fundamental physics.

    PubMed

    Burrows, Adam S; Ostriker, Jeremiah P

    2014-02-18

    Using basic physical arguments, we derive by dimensional and physical analysis the characteristic masses and sizes of important objects in the universe in terms of just a few fundamental constants. This exercise illustrates the unifying power of physics and the profound connections between the small and the large in the cosmos we inhabit. We focus on the minimum and maximum masses of normal stars, the corresponding quantities for neutron stars, the maximum mass of a rocky planet, the maximum mass of a white dwarf, and the mass of a typical galaxy. To zeroth order, we show that all these masses can be expressed in terms of either the Planck mass or the Chandrasekar mass, in combination with various dimensionless quantities. With these examples, we expose the deep interrelationships imposed by nature between disparate realms of the universe and the amazing consequences of the unifying character of physical law. PMID:24477692

  12. Fundamental base closure environmental principles

    SciTech Connect

    Yim, R.A.

    1994-12-31

    Military base closures present a paradox. The rate, scale and timing of military base closures is historically unique. However, each base itself typically does not present unique problems. Thus, the challenge is to design innovative solutions to base redevelopment and remediation issues, while simultaneously adopting common, streamlined or pre-approved strategies to shared problems. The author presents six environmental principles that are fundamental to base closure. They are: remediation not clean up; remediation will impact reuse; reuse will impact remediation; remediation and reuse must be coordinated; environmental contamination must be evaluated as any other initial physical constraint on development, not as an overlay after plans are created; and remediation will impact development, financing and marketability.

  13. Fundamentals of air quality systems

    SciTech Connect

    Noll, K.E.

    1999-08-01

    The book uses numerous examples to demonstrate how basic design concepts can be applied to the control of air emissions from industrial sources. It focuses on the design of air pollution control devices for the removal of gases and particles from industrial sources, and provides detailed, specific design methods for each major air pollution control system. Individual chapters provide design methods that include both theory and practice with emphasis on the practical aspect by providing numerous examples that demonstrate how air pollution control devices are designed. Contents include air pollution laws, air pollution control devices; physical properties of air, gas laws, energy concepts, pressure; motion of airborne particles, filter and water drop collection efficiency; fundamentals of particulate emission control; cyclones; fabric filters; wet scrubbers; electrostatic precipitators; control of volatile organic compounds; adsorption; incineration; absorption; control of gaseous emissions from motor vehicles; practice problems (with solutions) for the P.E. examination in environmental engineering. Design applications are featured throughout.

  14. Understand vacuum-system fundamentals

    SciTech Connect

    Martin, G.R. ); Lines, J.R. ); Golden, S.W. )

    1994-10-01

    Crude vacuum unit heavy vacuum gas-oil (HVGO) yield is significantly impacted by ejector-system performance, especially at conditions below 20 mmHg absolute pressure. A deepcut vacuum unit, to reliably meet the yields, calls for proper design of all the major pieces of equipment. Ejector-system performance at deepcut vacuum column pressures may be independently or concurrently affected by: atmospheric column overflash, stripper performance or cutpoint; vacuum column top temperature and heat balance; light vacuum gas-oil (LVGO) pumparound entrainment to the ejector system; cooling-water temperature; motive steam pressure; non-condensible loading, either air leakage or cracked light-end hydrocarbons; condensible hydrocarbons; intercondenser or aftercondenser fouling ejector internal erosion or product build-up; and system vent back pressure. The paper discusses gas-oil yields; ejector-system fundamentals; condensers; vacuum-system troubleshooting; process operations; and a case study of deepcut operations.

  15. Fundamental reaction pathways during coprocessing

    SciTech Connect

    Stock, L.M.; Gatsis, J.G.

    1992-12-01

    The objective of this research was to investigate the fundamental reaction pathways in coal petroleum residuum coprocessing. Once the reaction pathways are defined, further efforts can be directed at improving those aspects of the chemistry of coprocessing that are responsible for the desired results such as high oil yields, low dihydrogen consumption, and mild reaction conditions. We decided to carry out this investigation by looking at four basic aspects of coprocessing: (1) the effect of fossil fuel materials on promoting reactions essential to coprocessing such as hydrogen atom transfer, carbon-carbon bond scission, and hydrodemethylation; (2) the effect of varied mild conditions on the coprocessing reactions; (3) determination of dihydrogen uptake and utilization under severe conditions as a function of the coal or petroleum residuum employed; and (4) the effect of varied dihydrogen pressure, temperature, and residence time on the uptake and utilization of dihydrogen and on the distribution of the coprocessed products. Accomplishments are described.

  16. Astronomical reach of fundamental physics

    PubMed Central

    Burrows, Adam S.; Ostriker, Jeremiah P.

    2014-01-01

    Using basic physical arguments, we derive by dimensional and physical analysis the characteristic masses and sizes of important objects in the universe in terms of just a few fundamental constants. This exercise illustrates the unifying power of physics and the profound connections between the small and the large in the cosmos we inhabit. We focus on the minimum and maximum masses of normal stars, the corresponding quantities for neutron stars, the maximum mass of a rocky planet, the maximum mass of a white dwarf, and the mass of a typical galaxy. To zeroth order, we show that all these masses can be expressed in terms of either the Planck mass or the Chandrasekar mass, in combination with various dimensionless quantities. With these examples, we expose the deep interrelationships imposed by nature between disparate realms of the universe and the amazing consequences of the unifying character of physical law. PMID:24477692

  17. [INFORMATION, A FUNDAMENTAL PATIENT RIGHT?].

    PubMed

    Mémeteau, Gérard

    2015-03-01

    Although expressed before the "Lambert" case, which has led us to think about refusal and assent in the context of internal rights, conventional rights--and in the context of the patient's bed!--these simple remarks present the patient's right to medical information as a so-called fundamental right. But it can only be understood with a view to a treatment or other medical act; otherwise it has no reason to be and is only an academic exercise, however exciting, but not much use by itself. What if we reversed the terms of the problem: the right of the doctor to information? (The beautiful thesis of Ph. Gaston, Paris 8, 2 December 2014). PMID:26606765

  18. Fundamental Travel Demand Model Example

    NASA Technical Reports Server (NTRS)

    Hanssen, Joel

    2010-01-01

    Instances of transportation models are abundant and detailed "how to" instruction is available in the form of transportation software help documentation. The purpose of this paper is to look at the fundamental inputs required to build a transportation model by developing an example passenger travel demand model. The example model reduces the scale to a manageable size for the purpose of illustrating the data collection and analysis required before the first step of the model begins. This aspect of the model development would not reasonably be discussed in software help documentation (it is assumed the model developer comes prepared). Recommendations are derived from the example passenger travel demand model to suggest future work regarding the data collection and analysis required for a freight travel demand model.

  19. Holographic viscosity of fundamental matter.

    PubMed

    Mateos, David; Myers, Robert C; Thomson, Rowan M

    2007-03-01

    A holographic dual of a finite-temperature SU(Nc) gauge theory with a small number of flavors Nf or =1/4pi. Given the known results for the entropy density, the contribution of the fundamental matter eta fund is therefore enhanced at strong 't Hooft coupling lambda; for example, eta fund approximately lambda NcNfT3 in four dimensions. Other transport coefficients are analogously enhanced. These results hold with or without a baryon number chemical potential. PMID:17358523

  20. Cognition is … Fundamentally Cultural

    PubMed Central

    Bender, Andrea; Beller, Sieghard

    2013-01-01

    A prevailing concept of cognition in psychology is inspired by the computer metaphor. Its focus on mental states that are generated and altered by information input, processing, storage and transmission invites a disregard for the cultural dimension of cognition, based on three (implicit) assumptions: cognition is internal, processing can be distinguished from content, and processing is independent of cultural background. Arguing against each of these assumptions, we point out how culture may affect cognitive processes in various ways, drawing on instances from numerical cognition, ethnobiological reasoning, and theory of mind. Given the pervasive cultural modulation of cognition—on all of Marr’s levels of description—we conclude that cognition is indeed fundamentally cultural, and that consideration of its cultural dimension is essential for a comprehensive understanding. PMID:25379225