Intensities of Fundamental and Overtone Vibrational Transitions
NASA Astrophysics Data System (ADS)
Kjaergaard, Henrik G.
2012-06-01
We have measured and calculated vibrational XH-stretching overtone spectra (where X is C,N,O,S,..) for a range of molecules and hydrated complexes (e.g. water dimer). Spectroscopic studies of such systems are difficult because: vibrational overtone transitions have low intensities, species that exhibit intramolecular hydrogen bonding typically have low vapor pressures and hydrated complexes have small equilibrium constants. The use of coupled cluster theory including perturbative triples, CCSD(T) or CCSD(T)-F12, as well as a large augmented basis, aug-cc-pVTZ or VDZ-F12, is necessary to obtain calculated vibrational spectra of near experimental accuracy. We explain the interesting intensity patterns in terms of an anharmonic oscillator local mode model. The intensity ratio of the fundamental to first XH-stretching overtone covers a wide range. In the past decade, we have used this local mode model to explain observed spectra of both molecules and complexes. I will show recent results for amines and complexes with amines and will illustrate how the ratio of calculated to measured intensity can provide the room temperature equilibrium constant for formation of the binary complex, a quantity that is difficult to calculate accurately.
Accurate ab initio vibrational energies of methyl chloride
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.
Analysis of the fundamental vibrational modes of trumpet bells
NASA Astrophysics Data System (ADS)
Moore, Thomas; Kaplon, Joseph; McDowall, Gregory; Martin, Kristy
2000-11-01
Musicians and craftsmen maintain that vibrations of the bells of brass musical instruments such as trumpets and trombones significantly affect the instrument's acoustic signature. Most musical acousticians maintain that these effects are unimportant and imperceptible. In an effort to begin to understand the interaction between the bell vibrations and the acoustic signature of brass wind instruments, we have investigated the fundamental modes of vibration of the bells of several modern trumpets. We will present interferograms showing the fundamental vibrational modes of the modern trumpet bell, discuss the subtle differences between similar instruments, describe observed asymmetries, present data on the correlation between the air column resonance structure and the fundamental vibrational frequencies, and review the progress of ongoing modeling efforts.
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.
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.
An Accurate ab initio Quartic Force Field and Vibrational Frequencies for CH4 and Isotopomers
NASA Technical Reports Server (NTRS)
Lee, Timothy J.; Martin, Jan M. L.; Taylor, Peter R.
1995-01-01
A very accurate ab initio quartic force field for CH4 and its isotopomers is presented. The quartic force field was determined with the singles and doubles coupled-cluster procedure that includes a quasiperturbative estimate of the effects of connected triple excitations, CCSD(T), using the correlation consistent polarized valence triple zeta, cc-pVTZ, basis set. Improved quadratic force constants were evaluated with the correlation consistent polarized valence quadruple zeta, cc-pVQZ, basis set. Fundamental vibrational frequencies are determined using second-order perturbation theory anharmonic analyses. All fundamentals of CH4 and isotopomers for which accurate experimental values exist and for which there is not a large Fermi resonance, are predicted to within +/- 6 cm(exp -1). It is thus concluded that our predictions for the harmonic frequencies and the anharmonic constants are the most accurate estimates available. It is also shown that using cubic and quartic force constants determined with the correlation consistent polarized double zeta, cc-pVDZ, basis set in conjunction with the cc-pVQZ quadratic force constants and equilibrium geometry leads to accurate predictions for the fundamental vibrational frequencies of methane, suggesting that this approach may be a viable alternative for larger molecules. Using CCSD(T), core correlation is found to reduce the CH4 r(e), by 0.0015 A. Our best estimate for r, is 1.0862 +/- 0.0005 A.
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.
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
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.
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.
NASA Technical Reports Server (NTRS)
Lee, Timothy J.; Langhoff, Stephen R. (Technical Monitor)
1996-01-01
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 +/- 8 cm(sup -1) on average, and molecular bond distances are accurate to within +/- 0.001-0.003 A, 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 rovibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy win 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.
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.
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
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.
Perspective: Accurate ro-vibrational calculations on small molecules
NASA Astrophysics Data System (ADS)
Tennyson, Jonathan
2016-09-01
In what has been described as the fourth age of quantum chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of high accuracy demanded by comparison with spectroscopy. In this perspective, I will discuss the current state-of-the-art which, for example, shows that these calculations are increasingly competitive with measurements or, indeed, replacing them and thus becoming the primary source of data on key processes. To achieve this accuracy ab initio requires consideration of small effects, routinely ignored in standard calculations, such as those due to quantum electrodynamics. Variational calculations are being used to generate huge lists of transitions which provide the input for models of radiative transport through hot atmospheres and to fill in or even replace measured transition intensities. Future prospects such as the study of molecular states near dissociation, which can provide a link with low-energy chemical reactions, are discussed.
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.
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."
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
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.
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
NASA Astrophysics Data System (ADS)
Brauer, Brina; Dubnikova, Faina; Zeiri, Yehuda; Kosloff, Ronnie; Gerber, R. Benny
2008-12-01
The vibrational spectrum of triacetone triperoxide (TATP) is studied by the correlation-corrected vibrational self-consistent field (CC-VSCF) method which incorporates anharmonic effects. Fundamental, overtone, and combination band frequencies are obtained by using a potential based on the PM3 method and yielding the same harmonic frequencies as DFT/cc-pVDZ calculations. Fundamentals and overtones are also studied with anharmonic single-mode (without coupling) DFT/cc-pVDZ calculations. Average deviations from experiment are similar for all methods: 2.1-2.5%. Groups of degenerate vibrations form regions of numerous combination bands with low intensity: the 5600-5800 cm -1 region contains ca. 70 overtones and combinations of CH stretches. Anharmonic interactions are analyzed.
Change in heat capacity accurately predicts vibrational coupling in enzyme catalyzed reactions.
Arcus, Vickery L; Pudney, Christopher R
2015-08-01
The temperature dependence of kinetic isotope effects (KIEs) have been used to infer the vibrational coupling of the protein and or substrate to the reaction coordinate, particularly in enzyme-catalyzed hydrogen transfer reactions. We find that a new model for the temperature dependence of experimentally determined observed rate constants (macromolecular rate theory, MMRT) is able to accurately predict the occurrence of vibrational coupling, even where the temperature dependence of the KIE fails. This model, that incorporates the change in heat capacity for enzyme catalysis, demonstrates remarkable consistency with both experiment and theory and in many respects is more robust than models used at present.
Accurate Measurement of Velocity and Acceleration of Seismic Vibrations near Nuclear Power Plants
NASA Astrophysics Data System (ADS)
Arif, Syed Javed; Imdadullah; Asghar, Mohammad Syed Jamil
In spite of all prerequisite geological study based precautions, the sites of nuclear power plants are also susceptible to seismic vibrations and their consequent effects. The effect of the ongoing nuclear tragedy in Japan caused by an earthquake and its consequent tsunami on March 11, 2011 is currently beyond contemplations. It has led to a rethinking on nuclear power stations by various governments around the world. Therefore, the prediction of location and time of large earthquakes has regained a great importance. The earth crust is made up of several wide, thin and rigid plates like blocks which are in constant motion with respect to each other. A series of vibrations on the earth surface are produced by the generation of elastic seismic waves due to sudden rupture within the plates during the release of accumulated strain energy. The range of frequency of seismic vibrations is from 0 to 10 Hz. However, there appears a large variation in magnitude, velocity and acceleration of these vibrations. The response of existing or conventional methods of measurement of seismic vibrations is very slow, which is of the order of tens of seconds. A systematic and high resolution measurement of velocity and acceleration of these vibrations are useful to interpret the pattern of waves and their anomalies more accurately, which are useful for the prediction of an earthquake. In the proposed work, a fast rotating magnetic field (RMF) is used to measure the velocity and acceleration of seismic vibrations in the millisecond range. The broad spectrum of pulses within one second range, measured by proposed method, gives all possible values of instantaneous velocity and instantaneous acceleration of the seismic vibrations. The spectrum of pulses in millisecond range becomes available which is useful to measure the pattern of fore shocks to predict the time and location of large earthquakes more accurately. Moreover, instead of average, the peak values of these quantities are helpful
Accurate Free Vibration Analysis of the Completely Free Rectangular Mindlin Plate
NASA Astrophysics Data System (ADS)
Gorman, D. J.; Ding, Wei
1996-01-01
The superposition method is exploited to obtain accurate solutions for the natural frequencies and mode shapes of the completely free Mindlin plate. Computed eigenvalues are tabulated for a number of plate aspect and thickness ratios. Steps taken to avoid computational instability are described. Difficulties associated with choosing mode shape functions, particularly when free edges are involved, have always hindered researchers utilizing the Rayleigh-Ritz method. Such difficulties are obviated here. To the authors' knowledge, this represents the first accurate comprehensive solution to this important plate vibration problem.
The fundamental role of quantized vibrations in coherent light harvesting by cryptophyte algae.
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.
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.
Prediction of Fundamental Vibrational Frequencies and Infrared Intensities: a Benchmark Study
NASA Astrophysics Data System (ADS)
Vázquez, Juana; Harding, Michael E.; Stanton, John F.
2011-06-01
In this work we investigate the performance of second-order vibrational perturbation theory (VPT2) using force fields computed at the fc-CCSD(T) level in conjunction with different double-, triple-, and quadruple-ζ basis sets for the prediction of fundamental vibrational frequencies and infrared intensities. A benchmark study comprising more than thirty small and medium sized molecules illustrates the accuracy and limitations of the presented scheme. Atomic natural orbital (ANOY, Y=0,1,2) [J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987)] and correlation-consistent (cc-pVXZ, X=D,T,Q) [T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)] basis sets.
Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC
NASA Technical Reports Server (NTRS)
Lee, Timothy J.; Dateo, Christopher E.; Gazdy, Bela; Bowman, Joel M.
1993-01-01
The quartic force fields of HCN and HNC are determined using atomic natural orbital one-particle basis sets of spdf/spd and spdfg/spdf quality in conjunction with the CCSD(T) electron correlation method (singles and doubles coupled-cluster theory plus a perturbation estimate of the effects of connected triple excitations). The HCN force field is in good agreement with a recent experimentally derived force field and also with the force field recently computed by Wong and Bacskay. On the basis of the good agreement obtained for HCN, it is argued that the ab initio quartic force field for HNC is superior to a prior force field derived from experiment. The harmonic frequencies of HNC are predicted to be 3822 +/- 10, 472 +/- 5, and 2051 +/- 10 cm(exp -1) for omega(sub 1), omega(sub 2), and omega(sub 3), respectively; the experimentally derived values are above these values and fall outside the estimated uncertainties. Using the quartic force field, spectroscopic constants are predicted for HNC based on a vibrational second-order perturbation theory analysis. It is also asserted that the gas-phase fundamental nu(sub 3) for HNC is slightly lower than the matrix isolation value. The range of validity of the quartic force fields is investigated by comparison of variational vibrational energies computed with the quartic force fields to those obtained from our recently reported global HCN/HNC potential energy surface and also to experimental data.
Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC
NASA Technical Reports Server (NTRS)
Lee, Timothy J.; Dateo, Christopher E.; Gazdy, Bela; Bowman, Joel M.
1993-01-01
The quartic force fields of HCN and HNC are determined using atomic natural orbital one-particle basis sets of spdf/spd and spdfg/spdf quality in conjunction with the CCSD(T) electron correlation method (singles and doubles coupled-cluster theory plus a perturbational estimate of the effects of connected triple excitations). The HCN force field is in good agreement with a recent experimentally derived force field and also with the force field recently computed by Wong and Bacskay. On the basis of the good agreement obtained for HCN, it is argued that the ab initio quartic force field for HNC is superior to a prior force field derived from experiment. The harmonic frequencies of HNC are predicted to be 3822 +/- 10,472 +/- 5, and 2051 +/-10/cm for omega1, omega2, and omega3, respectively; the experimentally derived values are above these values and fall outside the estimated uncertainties. Using the quartic force field, spectroscopic constants are predicted for HNC based on a vibrational second-order perturbation theory analysis. It is also asserted that the gas-phase fundamental v(sub 3) for HNC is slightly lower than the matrix isolation value. The range of validity of the quartic force fields is investigated by comparison of variational vibrational energies computed with the quartic force fields to those obtained from our recently reported global HCN/HNC potential energy surface and also to experimental data.
NASA Astrophysics Data System (ADS)
Zhang, Feng-Liang; Au, Siu-Kui
2016-01-01
A fundamental theory has been developed for a general two-stage Bayesian system identification problem in the companion paper (Part I). This paper applies the theory to the particular case of structural system identification using ambient vibration data. In Stage I, the modal properties are identified using the Fast Bayesian FFT method. Given the data, their posterior distribution can be well approximated by a Gaussian distribution whose mean and covariance matrix can be computed efficiently. In Stage II, the structural model parameters (e.g., stiffness, mass) are identified incorporating the posterior distribution of the natural frequencies and mode shapes in Stage I and their conditional distribution based on the theoretical structural finite element model. Synthetic and experimental data are used to illustrate the proposed theory and applications. A number of factors commonly relevant to structural system identification are studied, including the number of measured degrees of freedom, the number of identifiable modes and sensor alignment error.
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.
2012-01-01
Using a nonempirically tuned range-separated DFT approach, we study both the quasiparticle properties (HOMO–LUMO fundamental gaps) and excitation energies of DNA and RNA nucleobases (adenine, thymine, cytosine, guanine, and uracil). Our calculations demonstrate that a physically motivated, first-principles tuned DFT approach accurately reproduces results from both experimental benchmarks and more computationally intensive techniques such as many-body GW theory. Furthermore, in the same set of nucleobases, we show that the nonempirical range-separated procedure also leads to significantly improved results for excitation energies compared to conventional DFT methods. The present results emphasize the importance of a nonempirically tuned range-separation approach for accurately predicting both fundamental and excitation gaps in DNA and RNA nucleobases. PMID:22904693
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.
Probing QED and fundamental constants through laser spectroscopy of vibrational transitions in HD+
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
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
NASA Astrophysics Data System (ADS)
Bruntt, H.; Basu, S.; Smalley, B.; Chaplin, W. J.; Verner, G. A.; Bedding, T. R.; Catala, C.; Gazzano, J.-C.; Molenda-Żakowicz, J.; Thygesen, A. O.; Uytterhoeven, K.; Hekker, S.; Huber, D.; Karoff, C.; Mathur, S.; Mosser, B.; Appourchaux, T.; Campante, T. L.; Elsworth, Y.; García, R. A.; Handberg, R.; Metcalfe, T. S.; Quirion, P.-O.; Régulo, C.; Roxburgh, I. W.; Stello, D.; Christensen-Dalsgaard, J.; Kawaler, S. D.; Kjeldsen, H.; Morris, R. L.; Quintana, E. V.; Sanderfer, D. T.
2012-06-01
We present a detailed spectroscopic study of 93 solar-type stars that are targets of the NASA/Kepler mission and provide detailed chemical composition of each target. We find that the overall metallicity is well represented by Fe lines. Relative abundances of light elements (CNO) and α elements are generally higher for low-metallicity stars. Our spectroscopic analysis benefits from the accurately measured surface gravity from the asteroseismic analysis of the Kepler light curves. The accuracy on the log g parameter is better than 0.03 dex and is held fixed in the analysis. We compare our Teff determination with a recent colour calibration of VT-KS [TYCHO V magnitude minus Two Micron All Sky Survey (2MASS) KS magnitude] and find very good agreement and a scatter of only 80 K, showing that for other nearby Kepler targets, this index can be used. The asteroseismic log g values agree very well with the classical determination using Fe I-Fe II balance, although we find a small systematic offset of 0.08 dex (asteroseismic log g values are lower). The abundance patterns of metals, α elements and the light elements (CNO) show that a simple scaling by [Fe/H] is adequate to represent the metallicity of the stars, except for the stars with metallicity below -0.3, where α-enhancement becomes important. However, this is only important for a very small fraction of the Kepler sample. We therefore recommend that a simple scaling with [Fe/H] be employed in the asteroseismic analyses of large ensembles of solar-type stars.
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.
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.
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…
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.
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.
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
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.
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.
NASA Astrophysics Data System (ADS)
Bağlayan, Özge; Kaya, Mehmet Fatih; Güneş, Esma; Şenyel, Mustafa
2016-10-01
FT-IR and FT-Raman spectra of 1-butylpiperazine (1bpa) were experimentally recorded in the region of 4000-10 cm-1 and 4000-100 cm-1, respectively. The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of 1bpa (C8H18N2) are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-31++G(d,p) basis set. Also, reliable conformational investigation and vibrational assignments have been performed by the potential energy surface (PES) and potential energy distribution (PED) analysis, respectively. Calculations are made for four possible conformations. According to the experimental and theoretical data, density functional B3LYP method provides reliable results for predicting vibrational wavenumbers and equatorial-equatorial conformer is considered to be the most stable form of 1bpa.
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.
Delahaye, Thibault Rey, Michaël Tyuterev, Vladimir G.; Nikitin, Andrei; Szalay, Péter G.
2014-09-14
In this paper we report a new ground state potential energy surface for ethylene (ethene) C{sub 2}H{sub 4} 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 C{sub 2}H{sub 4} molecule was obtained with a RMS(Obs.–Calc.) deviation of 2.7 cm{sup −1} for fundamental bands centers and 5.9 cm{sup −1} for vibrational bands up to 7800 cm{sup −1}. Large scale vibrational and rotational calculations for {sup 12}C{sub 2}H{sub 4}, {sup 13}C{sub 2}H{sub 4}, and {sup 12}C{sub 2}D{sub 4} isotopologues were performed using this new surface. Energy levels for J = 20 up to 6000 cm{sup −1} are in a good agreement with observations. This represents a considerable improvement with respect to available global predictions of vibrational levels of {sup 13}C{sub 2}H{sub 4} and {sup 12}C{sub 2}D{sub 4} and rovibrational levels of {sup 12}C{sub 2}H{sub 4}.
Jeon, Jonggu; Cho, Minhaeng
2014-07-17
An accurate computational method for the classical simulation of the two-dimensional vibrational spectra is presented. The method refines our previous computational method for the third order vibrational response function in the classical limit, and it enables capturing the diagonal elongation and its waiting time (T) dependence widely observed in experimental two-dimensional infrared (2D IR) spectra of intramolecular modes. The improvement is achieved by a series of new developments including (i) a block algorithm for the stability matrix computation, (ii) new equations of motion for the position-perturbed molecular dynamics (MD) trajectory, and (iii) enhanced sampling efficiency by exploiting the time-reversal invariance of MD trajectories. The method is applied to the simulation of 2D IR spectra of the OD stretch mode in a hydrated HOD molecule, employing a hybrid quantum mechanical/molecular mechanical force field. The simulated spectra exhibit diagonal elongation of the 2D IR signal at small T, reflecting the correlation of individual transitions among the inhomogeneously broadened ensemble. The slopes of the nodal lines of the elongated signals are found to decay with a time scale of 1.6 ps as T increases, in reasonable agreement with the frequency correlation decay time of 1.2 ps. The amplitudes of the positive and negative peaks also decay as T increases, due to vibrational population relaxation and molecular rotation. The peak positions tend to blue shift with increasing T, reflecting the different relaxation rates of the strongly and weakly solvated HOD species. These results indicate that the present method can reliably predict the waiting-time-dependent changes of 2D IR spectra of a single vibrational chromophore in solution. PMID:24601590
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).
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.
NASA Astrophysics Data System (ADS)
Petit, Andrew S.; McCoy, Anne B.
2011-06-01
The accurate calculation of anharmonic vibrational states of highly fluxional systems is complicated by the need to first obtain the full-dimensional potential energy surface(PES). Although commonly exploited as a way around this problem, grid-based methodologies scale exponentially with system size while reduced dimensional approaches are highly system dependent, both in terms of the details of their application and in terms of their suitability. Moreover, the achievement of converged variational calculations of highly anharmonic systems is complicated by the necessity of using a very large basis and hence the construction and diagonalization of enormous Hamiltonian matrices. We report here our recent efforts to develop an algorithm capable of accurately calculating anharmonic vibrational energies, even for very floppy systems, without first obtaining a PES and using only a handful of basis functions per degree of freedom. More specifically, the potential energy and G-matrix elements are calculated on a set of points obtained from a Monte Carlo sampling of the most important regions of configuration space, allowing for a significant reduction in the number of required sampling points. The Hamiltonian matrix is then constructed using an evolving basis which, with each iteration, captures the effect of building H from an ever-expanding basis despite the fact that the actual dimensionality of H is fixed throughout the calculation. This latter property of the algorithm also greatly reduces the size of basis needed for the calculation relative to more traditional variational approaches. The results obtained from the application of our method to several test systems, including ion water complexes, will be reported along with its observed convergence properties.
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.
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.
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
Du, Lin; Mackeprang, Kasper; Kjaergaard, Henrik G
2013-07-01
We have measured gas phase vibrational spectra of the bimolecular complex formed between methanol (MeOH) and dimethylamine (DMA) up to about 9800 cm(-1). In addition to the strong fundamental OH-stretching transition we have also detected the weak second overtone NH-stretching transition. The spectra of the complex are obtained by spectral subtraction of the monomer spectra from spectra recorded for the mixture. For comparison, we also measured the fundamental OH-stretching transition in the bimolecular complex between MeOH and trimethylamine (TMA). The enthalpies of hydrogen bond formation (ΔH) for the MeOH-DMA and MeOH-TMA complexes have been determined by measurements of the fundamental OH-stretching transition in the temperature range from 298 to 358 K. The enthalpy of formation is found to be -35.8 ± 3.9 and -38.2 ± 3.3 kJ mol(-1) for MeOH-DMA and MeOH-TMA, respectively, in the 298 to 358 K region. The equilibrium constant (Kp) for the formation of the MeOH-DMA complex has been determined from the measured and calculated transition intensities of the OH-stretching fundamental transition and the NH-stretching second overtone transition. The transition intensities were calculated using an anharmonic oscillator local mode model with dipole moment and potential energy curves calculated using explicitly correlated coupled cluster methods. The equilibrium constant for formation of the MeOH-DMA complex was determined to be 0.2 ± 0.1 atm(-1), corresponding to a ΔG value of about 4.0 kJ mol(-1).
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.
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.
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.
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.
Mifflin, Amanda L; Velarde, Luis; Ho, Junming; Psciuk, Brian T; Negre, Christian F A; Ebben, Carlena J; Upshur, Mary Alice; Lu, Zhou; Strick, Benjamin L; Thomson, Regan J; Batista, Victor S; Wang, Hong-Fei; Geiger, Franz M
2015-02-26
Despite the importance of terpenes in biology, the environment, and catalysis, their vibrational spectra remain unassigned. Here, we present subwavenumber high-resolution broad-band sum frequency generation (HR-BB-SFG) spectra of the common terpene (+)-α-pinene that reveal 10 peaks in the C-H stretching region at room temperature. The high spectral resolution resulted in spectra with more and better resolved spectral features than those of the Fourier transform infrared, femtosecond stimulated Raman spectra in the bulk condensed phase and those of the conventional BB-SFG and scanning SFG spectroscopy of the same molecule on a surface. Experiment and simulation show the spectral line shapes with HR-BB-SFG to be accurate. Homogeneous vibrational decoherence lifetimes of up to 1.7 ps are assigned to specific oscillators and compare favorably to lifetimes computed from density functional tight binding molecular dynamics calculations. Phase-resolved spectra provided their orientational information. We propose the new spectroscopy as an attractive alternative to time domain vibrational spectroscopy or heterodyne detection schemes for studying vibrational energy relaxation and vibrational coherences in molecules at molecular surfaces or interfaces.
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).
NASA Astrophysics Data System (ADS)
Zhai, Yu; Li, Hui
2016-06-01
ydrogen is one of the most abundant interstellar species. Observation of rotational and vibrational spectra of H_2 containing complexes is of great importance because they are possible candidates for radio-astronomical detection. CO, HCN, HCCH are as isoelectronic molecules of N_2, each with a strong triple bond. It had been a big challenge to predict reliable theoretical rovibrational spectra of complexes including such species because the higher order electron correlation energy plays a non-negligible role in improving the accuracy. However, recent works on CO-H_2 have shown that it is possible to reproduce the experimental spectra quantitatively. In this work, we calculate a five-dimension potential energy surface (PES) of HCN-H_2 complex which explicitly include the intramolecular asymmetric stretching vibrational mode(C-H,Q_3) coordinate at CCSD(T)/aug-cc-pVQZ+3s3p2d1f1g level, corrected with electron correlation energy from the triple and quadruple excitation. Vibrational average over intramolecular vibration mode is made with HCN monomer at ground and the first excited vibrational states respectively, and the averaged data are fitted to two four-dimension Morse/Long-Range (MLR) potential energy functions. Based on the MLR PESs, for the first time, we calculated the spectra of HCN-{para}H_2} and {HCN-{ortho}H_2}. The results for HCN-{ortho}H_2} are in good agreement with the published experimental data with root-mean-square-difference (RMSD) only 0.01wn, which validates the accuracy of the PESs. J. Chem. Phys., 139, 164315 (2013); Science, 336, 1147 (2012). J. Chem. Phys., 115, 5137 (2001).
NASA Astrophysics Data System (ADS)
Sedighi, H. M.; Shirazi, K. H.
2014-11-01
This article attains a new formulation of beam vibrations on an elastic foundation with quintic nonlinearity, including exact expressions for the beam curvature. To achieve a proper design of the beam structures, it is essential to realize how the beam vibrates in its transverse mode, which, in turn, yields the natural frequency of the system. In this direction, a powerful analytical method called the parameter expansion method is employed to obtain the exact solution of the frequency-amplitude relationship. It is clearly shown that the first term in series expansions is sufficient to produce a highly accurate approximation of the above-mentioned system. Finally, the accuracy of the present analytic procedure is evaluated through comparisons with numerical calculations.
Dryza, V; Bieske, E J
2009-10-28
The infrared spectrum of the T-shaped (52)Cr(+)-D(2) complex is measured over the 2742-2820 cm(-1) range by detecting Cr(+) photofragments. The main band, due to the D-D stretch excitation, is shifted at 215 cm(-1) to lower energy from the Q(0) (1) transition of the free D(2) molecule and displays clearly resolved rovibrational transitions. Observation of a photodissociation onset for the N(')=8 rotational level is used to infer that the dissociation energy of Cr(+)-D(2), with respect to ground-state Cr(+) and D(2) fragments, lies between 2839.7 and 2856.9 cm(-1). Perturbations to the upper state levels are presumed to arise from interactions with quasibound combination levels involving the intermolecular stretch and bend vibrational modes. A vibrationally averaged Cr(+)...D(2) separation of 2.023 A and an estimate of 394 cm(-1) for the intermolecular harmonic stretching frequency are derived from the measured rotational constants.
NASA Astrophysics Data System (ADS)
Dryza, V.; Bieske, E. J.
2009-10-01
The infrared spectrum of the T-shaped C52r+-D2 complex is measured over the 2742-2820 cm-1 range by detecting Cr+ photofragments. The main band, due to the D-D stretch excitation, is shifted at 215 cm-1 to lower energy from the Q01 transition of the free D2 molecule and displays clearly resolved rovibrational transitions. Observation of a photodissociation onset for the N'=8 rotational level is used to infer that the dissociation energy of Cr+-D2, with respect to ground-state Cr+ and D2 fragments, lies between 2839.7 and 2856.9 cm-1. Perturbations to the upper state levels are presumed to arise from interactions with quasibound combination levels involving the intermolecular stretch and bend vibrational modes. A vibrationally averaged Cr+⋯D2 separation of 2.023 Å and an estimate of 394 cm-1 for the intermolecular harmonic stretching frequency are derived from the measured rotational constants.
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.
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.
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.
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.
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.
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.
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
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
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
NASA Technical Reports Server (NTRS)
Green, Sheldon; Boissoles, J.; Boulet, C.
1988-01-01
The first accurate theoretical values for off-diagonal (i.e., line-coupling) pressure-broadening cross sections are presented. Calculations were done for CO perturbed by He at thermal collision energies using an accurate ab initio potential energy surface. Converged close coupling, i.e., numerically exact values, were obtained for coupling to the R(0) and R(2) lines. These were used to test the coupled states (CS) and infinite order sudden (IOS) approximate scattering methods. CS was found to be of quantitative accuracy (a few percent) and has been used to obtain coupling values for lines to R(10). IOS values are less accurate, but, owing to their simplicity, may nonetheless prove useful as has been recently demonstrated.
NASA Astrophysics Data System (ADS)
Onaka, Takashi; Mori, Tamami; Sakon, Itsuki; Ardaseva, Aleksandra
2016-10-01
We present the results of near-infrared (2.5-5.4 μm) long-slit spectroscopy of the extended green object (EGO) G318.05+0.09 with AKARI. Two distinct sources are found in the slit. The brighter source has strong red continuum emission with H2O ice, CO2 ice, and CO gas and ice absorption features at 3.0, 4.25 μm, 4.67 μm, respectively, while the other greenish object shows peculiar emission that has double peaks at around 4.5 and 4.7 μm. The former source is located close to the ultra compact H ii region IRAS 14498-5856 and is identified as an embedded massive young stellar object (YSO). The spectrum of the latter source can be interpreted by blueshifted (-3000 ˜ -6000 km s-1) optically thin emission of the fundamental ro-vibrational transitions (v=1{--}0) of CO molecules with temperatures of 12000-3700 K without noticeable H2 and H i emission. We discuss the nature of this source in terms of outflow associated with the young stellar object and supernova ejecta associated with a supernova remnant.
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.
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.
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.
Yu, Hua-Gen; Han, Huixian; Guo, Hua
2016-04-14
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. The low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm(-1).
NASA Astrophysics Data System (ADS)
Speranskiy, Kirill; Kurnikova, Maria
2004-07-01
We propose a hierarchical approach to model vibrational frequencies of a ligand in a strongly fluctuating inhomogeneous environment such as a liquid solution or when bound to a macromolecule, e.g., a protein. Vibrational frequencies typically measured experimentally are ensemble averaged quantities which result (in part) from the influence of the strongly fluctuating solvent. Solvent fluctuations can be sampled effectively by a classical molecular simulation, which in our model serves as the first, low level of the hierarchy. At the second high level of the hierarchy a small subset of system coordinates is used to construct a patch of the potential surface (ab initio) relevant to the vibration in question. This subset of coordinates is under the influence of an instantaneous external force exerted by the environment. The force is calculated at the lower level of the hierarchy. The proposed methodology is applied to model vibrational frequencies of a glutamate in water and when bound to the Glutamate receptor protein and its mutant. Our results are in close agreement with the experimental values and frequency shifts measured by the Jayaraman group by the Fourier transform infrared spectroscopy [Q. Cheng et al., Biochem. 41, 1602 (2002)]. Our methodology proved useful in successfully reproducing vibrational frequencies of a ligand in such a soft, flexible, and strongly inhomogeneous protein as the Glutamate receptor.
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
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.
Fundamental ecology is fundamental.
Courchamp, Franck; Dunne, Jennifer A; Le Maho, Yvon; May, Robert M; Thébaud, Christophe; Hochberg, Michael E
2015-01-01
The primary reasons for conducting fundamental research are satisfying curiosity, acquiring knowledge, and achieving understanding. Here we develop why we believe it is essential to promote basic ecological research, despite increased impetus for ecologists to conduct and present their research in the light of potential applications. This includes the understanding of our environment, for intellectual, economical, social, and political reasons, and as a major source of innovation. We contend that we should focus less on short-term, objective-driven research and more on creativity and exploratory analyses, quantitatively estimate the benefits of fundamental research for society, and better explain the nature and importance of fundamental ecology to students, politicians, decision makers, and the general public. Our perspective and underlying arguments should also apply to evolutionary biology and to many of the other biological and physical sciences.
NASA Astrophysics Data System (ADS)
Bozkaya, Uǧur; Sherrill, C. David
2013-08-01
Orbital-optimized coupled-electron pair theory [or simply "optimized CEPA(0)," OCEPA(0), for short] and its analytic energy gradients are presented. For variational optimization of the molecular orbitals for the OCEPA(0) method, a Lagrangian-based approach is used along with an orbital direct inversion of the iterative subspace algorithm. The cost of the method is comparable to that of CCSD [O(N6) scaling] for energy computations. However, for analytic gradient computations the OCEPA(0) method is only half as expensive as CCSD since there is no need to solve the λ2-amplitude equation for OCEPA(0). The performance of the OCEPA(0) method is compared with that of the canonical MP2, CEPA(0), CCSD, and CCSD(T) methods, for equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions between radicals. For bond lengths of both closed and open-shell molecules, the OCEPA(0) method improves upon CEPA(0) and CCSD by 25%-43% and 38%-53%, respectively, with Dunning's cc-pCVQZ basis set. Especially for the open-shell test set, the performance of OCEPA(0) is comparable with that of CCSD(T) (ΔR is 0.0003 Å on average). For harmonic vibrational frequencies of closed-shell molecules, the OCEPA(0) method again outperforms CEPA(0) and CCSD by 33%-79% and 53%-79%, respectively. For harmonic vibrational frequencies of open-shell molecules, the mean absolute error (MAE) of the OCEPA(0) method (39 cm-1) is fortuitously even better than that of CCSD(T) (50 cm-1), while the MAEs of CEPA(0) (184 cm-1) and CCSD (84 cm-1) are considerably higher. For complete basis set estimates of hydrogen transfer reaction energies, the OCEPA(0) method again exhibits a substantially better performance than CEPA(0), providing a mean absolute error of 0.7 kcal mol-1, which is more than 6 times lower than that of CEPA(0) (4.6 kcal mol-1), and comparing to MP2 (7.7 kcal mol-1) there is a more than 10-fold reduction in errors. Whereas the MAE for the CCSD method is only 0.1 kcal
Bozkaya, Uğur; Sherrill, C David
2013-08-01
Orbital-optimized coupled-electron pair theory [or simply "optimized CEPA(0)," OCEPA(0), for short] and its analytic energy gradients are presented. For variational optimization of the molecular orbitals for the OCEPA(0) method, a Lagrangian-based approach is used along with an orbital direct inversion of the iterative subspace algorithm. The cost of the method is comparable to that of CCSD [O(N(6)) scaling] for energy computations. However, for analytic gradient computations the OCEPA(0) method is only half as expensive as CCSD since there is no need to solve the λ2-amplitude equation for OCEPA(0). The performance of the OCEPA(0) method is compared with that of the canonical MP2, CEPA(0), CCSD, and CCSD(T) methods, for equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions between radicals. For bond lengths of both closed and open-shell molecules, the OCEPA(0) method improves upon CEPA(0) and CCSD by 25%-43% and 38%-53%, respectively, with Dunning's cc-pCVQZ basis set. Especially for the open-shell test set, the performance of OCEPA(0) is comparable with that of CCSD(T) (ΔR is 0.0003 Å on average). For harmonic vibrational frequencies of closed-shell molecules, the OCEPA(0) method again outperforms CEPA(0) and CCSD by 33%-79% and 53%-79%, respectively. For harmonic vibrational frequencies of open-shell molecules, the mean absolute error (MAE) of the OCEPA(0) method (39 cm(-1)) is fortuitously even better than that of CCSD(T) (50 cm(-1)), while the MAEs of CEPA(0) (184 cm(-1)) and CCSD (84 cm(-1)) are considerably higher. For complete basis set estimates of hydrogen transfer reaction energies, the OCEPA(0) method again exhibits a substantially better performance than CEPA(0), providing a mean absolute error of 0.7 kcal mol(-1), which is more than 6 times lower than that of CEPA(0) (4.6 kcal mol(-1)), and comparing to MP2 (7.7 kcal mol(-1)) there is a more than 10-fold reduction in errors. Whereas the MAE for the CCSD method is
Fundamentally updating fundamentals.
Armstrong, Gail; Barton, Amy
2013-01-01
Recent educational research indicates that the six competencies of the Quality and Safety Education for Nurses initiative are best introduced in early prelicensure clinical courses. Content specific to quality and safety has traditionally been covered in senior level courses. This article illustrates an effective approach to using quality and safety as an organizing framework for any prelicensure fundamentals of nursing course. Providing prelicensure students a strong foundation in quality and safety in an introductory clinical course facilitates early adoption of quality and safety competencies as core practice values.
NASA Astrophysics Data System (ADS)
Gambogi, Joan E.; Lehmann, Kevin K.; Pate, Brooks H.; Scoles, Giacinto; Yang, Xueming
1993-01-01
The high resolution spectrum of the fundamental C-H stretch in (CF3)3C-C≡C-H has been measured using optothermal detection of a collimated molecular beam. Only the Q branch was resolvable and was fit to a Lorentzian with a full width at half maximum of 2.76 GHz, corresponding to an IVR lifetime of 60 ps. The decrease in lifetime in comparison to (CH3)3C-C≡C-H is thought to be due to strong mixing between the C-F stretches and bends and the backbone C-C stretches and bends.
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.
NASA Astrophysics Data System (ADS)
Diniz, Leonardo G.; Mohallem, José Rachid; Alijah, Alexander; Pavanello, Michele; Adamowicz, Ludwik; Polyansky, Oleg L.; Tennyson, Jonathan
2013-09-01
Using the core-mass approach, we have generated a vibrational-mass surface for the triatomic H3+. The coordinate-dependent masses account for the off-resonance nonadiabatic coupling and permit a very accurate determination of the rovibrational states using a single potential energy surface. The new, high-precision measurements of 12 rovibrational transitions in the ν2 bending fundamental of H3+ by Wu [Phys. Rev. A1050-294710.1103/PhysRevA.88.032507 88, 032507 (2013)] are used to scale this surface empirically and to derive state-dependent vibrational and rotational masses that reproduce the experimental transition energies to 10-3cm-1. Rotational term values for J≤10 are presented for the two lowest vibrational states and equivalent transitions in D3+ considered.
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.
NASA Technical Reports Server (NTRS)
Carroll, J. A.
1986-01-01
Some fundamental aspects of tethers are presented and briefly discussed. The effects of gravity gradients, dumbbell libration in circular orbits, tether control strategies and impact hazards for tethers are among those fundamentals. Also considered are aerodynamic drag, constraints in momentum transfer applications and constraints with permanently deployed tethers. The theoretical feasibility of these concepts are reviewed.
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.
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.
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.
Vibration analysis and optimization of sandwich composite with curvilinear fibers
NASA Astrophysics Data System (ADS)
Honda, S.; Narita, Y.
2016-09-01
The present paper develops a shell element based on the refined zigzag theory (RZT) and applies it to the vibration analysis and optimization problem of the composite sandwich plate composed of CFRP skins and soft-cores. The RZT accepts large differences in layer stiffness, and requires less calculation effort than the layer-wise or three-dimensional theories. Numerical results revealed that the present method predicts vibration characteristics of composite sandwich plates with soft-core accurately. Then, shapes of reinforcing fibers in CFRP composite skins are optimized to maximize fundamental frequencies. As an optimizer, the particle swarm optimization (PSO) approach is employed since curvilinear fiber shapes are defined by continuous design variables. Obtained results showed that the composite sandwich with optimum curvilinear fiber shapes indicates higher fundamental frequencies compared with straight fibers.
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.
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.
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.
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
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.
Vibration exposure for selected power hand tools used in automobile assembly.
Radwin, R G; Armstrong, T J; Vanbergeijk, E
1990-09-01
A practical method for assessing vibration exposure for workers operating vibrating hand tools on an automobile assembly line is presented. Vibration exposure is difficult to assess directly using many fast Fourier transform (FFT) spectral analyzers because of long task cycle times. Exposure time cannot be accurately estimated using time standards because of the high variability between operators and work methods. Furthermore, because workers frequently move about and get into inaccessible spaces, it is difficult to record vibration without interfering with the operation. A work sampling method was used for determining vibration exposure time by attaching accelerometers to the tools and suspending a battery-operated digital data logger from the air hose. Vibration acceleration and frequency spectra for each tool were obtained off-line replicating actual working conditions and analyzed together with exposure time data for determining individual worker vibration exposure. Eight pneumatic vibrating power hand tools, representing tools commonly used in an automobile assembly plant, were studied. Spectra for the rotary and reciprocating power tools and had large distinct dominant fundamental frequencies occurring in a narrow frequency range between 35 Hz and 150 Hz. These frequencies corresponded closely to tool free-running speeds, suggesting that major spectral component frequencies may be predicted on the basis of speed for some tools. PMID:2220569
Modelling the atom by rotating and vibrating soap bubbles
NASA Astrophysics Data System (ADS)
Rämme, Göran
1994-09-01
Demonstrations of rotating and vibrating soap bubbles are described. The vibrational patterns observed are similar to those obtained by vibrating liquid droplets. The resonance structure of a vibrating soap bubble can be used as a model to discuss certain fundamental aspects of introductory quantum chemistry.
NASA Astrophysics Data System (ADS)
Wang, C. M.; Thevendran, V.
1993-05-01
A variant of the Rayleigh-Ritz method is presented for solving the free vibration problem of annular plates with internal axisymmetric supports. The method is simple, accurate and may be readily programmed and run on a microcomputer. A comprehensive tabulation of the fundamental frequencies is presented for isotropic annular plates with an internal concentric support. Results for full circular plates with concentric supports are also obtained by making the inner radial edge free and permitting the inner radius to become very small.
Kauk, Justin; Hill, Austin D; Althausen, Peter L
2014-07-01
In order for a trauma surgeon to have an intelligent discussion with hospital administrators, healthcare plans, policymakers, or any other physicians, a basic understanding of the fundamentals of healthcare is paramount. It is truly shocking how many surgeons are unable to describe the difference between Medicare and Medicaid or describe how hospitals and physicians get paid. These topics may seem burdensome but they are vital to all business decision making in the healthcare field. The following chapter provides further insight about what we call "the basics" of providing medical care today. Most of the topics presented can be applied to all specialties of medicine. It is broken down into 5 sections. The first section is a brief overview of government programs, their influence on care delivery and reimbursement, and past and future legislation. Section 2 focuses on the compliance, care provision, and privacy statutes that regulate physicians who care for Medicare/Medicaid patient populations. With a better understanding of these obligations, section 3 discusses avenues by which physicians can stay informed of current and pending health policy and provides ways that they can become involved in shaping future legislation. The fourth section changes gears slightly by explaining how the concepts of trade restraint, libel, antitrust legislation, and indemnity relate to physician practice. The fifth, and final, section ties all of components together by describing how physician-hospital alignment can be mutually beneficial in providing patient care under current healthcare policy legislation.
Fundamental "Uncertainty" in Science
NASA Astrophysics Data System (ADS)
Reichl, Linda E.
The conference on "Uncertainty and Surprise" was concerned with our fundamental inability to predict future events. How can we restructure organizations to effectively function in an uncertain environment? One concern is that many large complex organizations are built on mechanical models, but mechanical models cannot always respond well to "surprises." An underlying assumption a bout mechanical models is that, if we give them enough information about the world, they will know the future accurately enough that there will be few or no surprises. The assumption is that the future is basically predictable and deterministic.
Vibrating Transducers for Fluid Measurement.
NASA Astrophysics Data System (ADS)
Surtees, Anthony J.
When a structure vibrates in a fluid, some of this is carried with it creating inertial loading whilst compression adds a stiffness effect. In addition there is energy dissipation arising from viscous losses and acoustic radiation. By design, any one of these properties can be arranged to predominate. A tuning fork transducer with flat rectangular tines, is discussed. In this, a narrow laminar of gas is pumped in and out as the tines vibrate. The increase in kinetic energy contributed by this high velocity gas, gives the device a large sensitivity as a density transducer. The resonator is incorporated as the frequency controlling element in a high stability oscillator. Small piezoelectric elements are used to excite and pick-up the vibrations. A typical stability equivalent to a pressure change of 0.05 mBar, is achieved. Temperature effects are given careful analysis. A circular tuning fork, where the tines produce a radial gas displacement, is also reviewed. Common to all, is the linearity of frequency ^2 with the inverse of density for pressures above 50 mBar; a departure from linearity below this pressure (acoustic in origin); and below 10 mBar, an overriding stiffness effect where the frequency paradoxically increases with pressure. A further design comprises a resonator in which the gas is confined to two cylindrical cavities above and below a thin circular diaphragm, clamped at the periphery. In the fundamental mode, the alternating change in cavity volume exerts a stiffness, while in the first overtone, the predominantly lateral motion of the gas across the cavity adds inertia. Frequency^2 is linear with pressure for the fundamental, while for the first overtone it is inversely linear with density. A theory which is sufficiently accurate for general design purposes is presented. A sensitive viscometer is also discussed where a long rod is excited into a torsional mode with two securing nodes a quarter wavelength from either end. Driving the rod with a burst
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.
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.
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)
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.
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
Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface.
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.
Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface.
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
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.
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.
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.
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
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.
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.
Chaotic vortex induced vibrations
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.
Vibration dampener for dampening vibration of a tubular member
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.
Vibration dampener for dampening vibration of a tubular member
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.
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.
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
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
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.
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.
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,…
Ultrasonic plastic welding using fundamental and higher resonance frequencies.
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.
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
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.
Ultrasound vibrometry using orthogonal- frequency-based vibration pulses.
Zheng, Yi; Yao, Aiping; Chen, Shigao; Urban, Matthew W; Lin, Haoming; Chen, Xin; Guo, Yanrong; Chen, Ke; Wang, Tianfu; Chen, Siping
2013-11-01
New vibration pulses are developed for shear wave generation in a tissue region with preferred spectral distributions for ultrasound vibrometry applications. The primary objective of this work is to increase the frequency range of detectable harmonics of the shear wave. The secondary objective is to reduce the required peak intensity of transmitted pulses that induce the vibrations and shear waves. Unlike the periodic binary vibration pulses, the new vibration pulses have multiple pulses in one fundamental period of the vibration. The pulses are generated from an orthogonal-frequency wave composed of several sinusoidal signals, the amplitudes of which increase with frequency to compensate for higher loss at higher frequency in tissues. The new method has been evaluated by studying the shear wave propagation in in vitro chicken and swine liver. The experimental results show that the new vibration pulses significantly increase tissue vibration with a reduced peak ultrasound intensity, compared with the binary vibration pulses.
Damage monitoring and impact detection using optical fiber vibration sensors
NASA Astrophysics Data System (ADS)
Yang, Y. C.; Han, K. S.
2002-06-01
Intensity-based optical fiber vibrations sensors (OFVSs) are used in damage monitoring of fiber-reinforced plastics, in vibration sensing, and location of impacts. OFVSs were constructed by placing two cleaved fiber ends in a capillary tube. This sensor is able to monitor structural vibrations. For vibration sensing, the optical fiber sensor was mounted on the carbon fiber reinforced composite beam, and its response was investigated for free and forced vibration. For locating impact points, four OFVSs were placed at chosen positions and the different arrival times of impact-generated vibration signals were recorded. The impact location can be determined from these time delays. Indentation and tensile tests were performed with the measurement of the optical signal and acoustic emission (AE). The OFVSs accurately detected both free and forced vibration signals. Accurate locations of impact were determined on an acrylate plate. It was found that damage information, comparable in quality to AE data, could be obtained from the OFVS signals.
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.
A highly accurate ab initio potential energy surface for methane
NASA Astrophysics Data System (ADS)
Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter
2016-09-01
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of 12CH4 reproduced with a root-mean-square error of 0.70 cm-1. The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement.
A highly accurate ab initio potential energy surface for methane.
Owens, Alec; Yurchenko, Sergei N; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter
2016-09-14
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of (12)CH4 reproduced with a root-mean-square error of 0.70 cm(-1). The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement. PMID:27634258
A highly accurate ab initio potential energy surface for methane.
Owens, Alec; Yurchenko, Sergei N; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter
2016-09-14
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of (12)CH4 reproduced with a root-mean-square error of 0.70 cm(-1). The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement.
Line strengths and transition dipole moment of the nu2 fundamental band of the methyl radical.
Stancu, G D; Röpcke, J; Davies, P B
2005-01-01
The line strengths of nine Q-branch lines in the nu(2) fundamental band of the methyl radical in its ground electronic state have been measured by diode laser absorption spectroscopy. The vibration-rotation spectrum of methyl was recorded in a microwave discharge in ditertiary butyl peroxide heavily diluted in argon. The absolute concentration of the radical was determined by measuring its kinetic decay when the discharge was extinguished. The translational, rotational, and vibrational temperatures, also required to relate the line strengths to the transition dipole moment, were determined from relative integrated line intensities and from the Doppler widths of the lines after allowing for instrumental factors. The line strengths of the nine Q-branch lines were used to derive a more accurate value of the transition dipole moment of this band, mu(2)=0.215(25) D. Improved accuracy over earlier measurements of mu(2) (derived from line strengths of single lines) was obtained by integrating over the complete line profile instead of measuring the peak absorption and assuming a Doppler linewidth to deduce the concentration. In addition, a more precise value for the rate constant for methyl radical recombination than available earlier was employed. The new value of mu(2) is in very good agreement with high-quality ab initio calculations. Furthermore, the ratio of the transition dipole moments of the nu(2) and nu(3) fundamental bands in the gas phase is now in highly satisfactory agreement with the ratio determined for the condensed phase.
A fast and accurate frequency estimation algorithm for sinusoidal signal with harmonic components
NASA Astrophysics Data System (ADS)
Hu, Jinghua; Pan, Mengchun; Zeng, Zhidun; Hu, Jiafei; Chen, Dixiang; Tian, Wugang; Zhao, Jianqiang; Du, Qingfa
2016-10-01
Frequency estimation is a fundamental problem in many applications, such as traditional vibration measurement, power system supervision, and microelectromechanical system sensors control. In this paper, a fast and accurate frequency estimation algorithm is proposed to deal with low efficiency problem in traditional methods. The proposed algorithm consists of coarse and fine frequency estimation steps, and we demonstrate that it is more efficient than conventional searching methods to achieve coarse frequency estimation (location peak of FFT amplitude) by applying modified zero-crossing technique. Thus, the proposed estimation algorithm requires less hardware and software sources and can achieve even higher efficiency when the experimental data increase. Experimental results with modulated magnetic signal show that the root mean square error of frequency estimation is below 0.032 Hz with the proposed algorithm, which has lower computational complexity and better global performance than conventional frequency estimation methods.
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
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.
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.
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-.
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.
NASA Astrophysics Data System (ADS)
Halliday, David; Resnick, Robert; Walker, Jearl
2003-01-01
No other book on the market today can match the success of Halliday, Resnick and Walker's Fundamentals of Physics! In a breezy, easy-to-understand style the book offers a solid understanding of fundamental physics concepts, and helps readers apply this conceptual understanding to quantitative problem solving.
Renaud, Guillaume; Bosch, Johan G; Van Der Steen, Antonius F W; De Jong, Nico
2014-06-01
Contrast-enhanced ultrasound imaging is based on the detection of non-linear vibrational responses of a contrast agent after its intravenous administration. Improving contrast-enhanced images requires an accurate understanding of the vibrational response to ultrasound of the lipid-coated gas microbubbles that constitute most ultrasound contrast agents. Variations in the volume of microbubbles provide the most efficient radiation of ultrasound and, therefore, are the most important bubble vibrations for medical diagnostic ultrasound imaging. We developed an "acoustical camera" that measures the dynamic volume change of individual microbubbles when excited by a pressure wave. In the work described here, the technique was applied to the characterization of low-amplitude non-linear behaviors of BR14 microbubbles (Bracco Research, Geneva, Switzerland). The amplitude dependence of the resonance frequency and the damping, the prevalence of efficient subharmonic and ultraharmonic vibrations and the amplitude dependence of the response at the fundamental frequency and at the second harmonic frequency were investigated. Because of the large number of measurements, we provide a statistical characterization of the low-amplitude non-linear properties of the contrast agent.
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.
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.
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.
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.
Passive Vibration Reduction with Silicone Springs and Dynamic Absorber
NASA Astrophysics Data System (ADS)
Lee, Ji-hoon; Dong, Yanlu; Lee, Moon G.
In the precision manufacturing field, the major structural components are often made of rigid and massive elements. Those mechanisms are so fluctuated by swaying of building and resonating of ground floor that the precision gets lower. As a result, quality of products is declined. So far, to minimize the influences of result from external irregular vibration, various technical methods of the absorbing vibration are used. For example, vibration isolation table which use air damper and heavy granite surface plate are used. But, these devices need high cost and low mobility. In this paper, our target is to analyze the external vibration and then to develop a mechanism which is able to reduce the effect. It is also able to be produced at a lower cost. Firstly, a silicone support is proposed as a simple vibration isolating mechanism. Swaying and resonating of a building have 2∼4 Hz vibrating frequency when a person is running on a treadmill, similar phenomena happen. Therefore, the supports are mounted under the running pad of a treadmill. This is a passive vibration isolator. The support is designed to have low stiffness and high deformation to isolate and absorb the vibration. As a result, it reduces the peak amplitude of vibration by about 80%. Secondly, a dynamic vibration absorber is developed to minimize the repetitive vibration. The absorber has a fundamental resonating frequency by its spring and mass. The resonating frequency is designed to have close value to the vibrating frequency of the treadmill. The length of beam can be adjusted to have variable resonance according to the external vibration. This absorber also reduces vibration by 84%. The passive vibration isolator and dynamic vibration absorber can be applied to precision equipments with repetitive motion or with disturbance of swaying of building.
Spectral compressor vibration analysis techniques
Hanson, M.L.
1982-02-01
Studies at GAT have verified that the spectral distribution of energy in gaseous diffusion compressor vibrations contains information pertinent to the state of the compressor's ''health.'' Based on that conclusion, vibration analysis capabilities were included in the CUP computer data acquisition system. In order for that information to be used for diagnosis of incipient failure mechanisms, however, spectral features must be empirically associated with actual malfunctions and validated statistically as diagnostic symptoms. When the system was acquired, indicators were generally unknown except for those associated with unbalance, misalignment, 00 secondary surge and severe resonant blade vibrations. Others must be developed as in-service malfunctions occur. The power spectral density function (PSDF) has historically been used to compute vibration spectra. Accurate, high-resolution power density spectra require long data-acquisition periods which is inconsistent with frequent examinations of all up-rated compressors. Detection of gross spectral changes indicative of a need for detailed analyses has been accomplished at a rate of less than 1 minute per compressor. An optimum analytical sequence will be based on trade offs. Work is in progress to identify additional malfunction indicators and investigate tools other than the PSDF to provide faster diagnoses. 6 figs.
Variation of Fundamental Constants
NASA Astrophysics Data System (ADS)
Flambaum, V. V.
2006-11-01
Theories unifying gravity with other interactions suggest temporal and spatial variation of the fundamental ``constants'' in expanding Universe. The spatial variation can explain a 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 present a review of recent works devoted to the variation of the fine structure constant α, strong interaction and fundamental masses. 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 of the fundamental constants consists in comparison of different atomic clocks. Huge enhancement of the variation effects happens in transition between accidentally degenerate atomic and molecular energy levels. A new idea is to build a ``nuclear'' clock based on the ultraviolet transition between very low excited state and ground state in Thorium nucleus. This may allow to improve sensitivity to the variation up to 10 orders of magnitude! Huge enhancement of the variation effects is also possible in cold atomic and molecular collisions near Feshbach resonance.
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
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.
Arguing against fundamentality
NASA Astrophysics Data System (ADS)
McKenzie, Kerry
This paper aims to open up discussion on the relationship between fundamentality and naturalism, and in particular on the question of whether fundamentality may be denied on naturalistic grounds. A historico-inductive argument for an anti-fundamentalist conclusion, prominent within the contemporary metaphysical literature, is examined; finding it wanting, an alternative 'internal' strategy is proposed. By means of an example from the history of modern physics - namely S-matrix theory - it is demonstrated that (1) this strategy can generate similar (though not identical) anti-fundamentalist conclusions on more defensible naturalistic grounds, and (2) that fundamentality questions can be empirical questions. Some implications and limitations of the proposed approach are discussed.
Vibrational Spectroscopy of Chromatographic Interfaces
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.
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.
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.
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.
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
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.
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.
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…
Fundamentals of Chemical Processes.
ERIC Educational Resources Information Center
Moser, William R.
1985-01-01
Describes a course that provides students with a fundamental understanding of the chemical, catalytic, and engineering sciences related to the chemical reactions taking place in a variety of reactors of different configurations. Also describes the eight major lecture topics, course examinations, and term papers. The course schedule is included.…
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.
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…
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…
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…
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…
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…
Control System Damps Vibrations
NASA Technical Reports Server (NTRS)
Kopf, E. H., Jr.; Brown, T. K.; Marsh, E. L.
1983-01-01
New control system damps vibrations in rotating equipment with help of phase-locked-loop techniques. Vibrational modes are controlled by applying suitable currents to drive motor. Control signals are derived from sensors mounted on equipment.
Quantum Monte Carlo for vibrating molecules
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.
Hermetically sealed vibration damper
NASA Technical Reports Server (NTRS)
Wheatley, D. G.
1969-01-01
Simple fluidic vibration damper for installation at each pivotal mounting between gimbals isolates inertial measuring units from external vibration and other disruptive forces. Installation between each of the three gimbal axes can dampen vibration and shock in any direction while permitting free rotation of the gimbals.
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
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.
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.
Conformational and Vibrational Studies of Triclosan
NASA Astrophysics Data System (ADS)
Özişik, Haci; Bayari, S. Haman; Saǧlam, Semran
2010-01-01
The conformational equilibrium of triclosan (5-chloro-2-(2, 4-dichlorophenoxy) phenol) have been calculated using density functional theory (DFTe/B3LYP/6-311++G(d, p)) method. Four different geometries were found to correspond to energy minimum conformations. The IR spectrum of triclosan was measured in the 4000-400 cm-1 region. We calculated the harmonic frequencies and intensities of the most stable conformers in order to assist in the assignment of the vibrational bands in the experimental spectrum. The fundamental vibrational modes were characterized depending on their total energy distribution (TED%) using scaled quantum mechanical (SQM) force field method.
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
Fundamental spectroscopic studies of carbenes and hydrocarbon radicals
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.
NASA Astrophysics Data System (ADS)
Teale, Andrew M.; Tozer, David J.
2005-01-01
Ground- and excited-state diatomic bond lengths, vibrational levels, and potential-energy curves are determined using conventional and localized Hartree-Fock (LHF)-based density-functional theory. Exchange only and hybrid functionals (with various fractions of exchange) are considered, together with a standard generalized gradient approximation (GGA). Ground-state bond lengths and vibrational wave numbers are relatively insensitive to whether orbital exchange is treated using the conventional or LHF approach. Excited-state calculations are much more sensitive. For a standard fraction of orbital exchange, N2 and CO vertical excitation energies at experimental bond lengths are accurately described by both conventional and LHF-based approaches, providing an asymptotic correction is present. Excited-state bond lengths and vibrational levels are more accurate with the conventional approach. The best quality, however, is obtained with an asymptotically corrected GGA functional. For the ground and lowest four singlet excited states, the GGA mean absolute errors in bond lengths are 0.006 Å (0.5%) and 0.011 Å (0.8%) for N2 and CO, respectively. Mean absolute errors in fundamental vibrational wavenumbers are 49 cm-1 (2.7%) and 68 cm-1 (5.0%), respectively. The GGA potential-energy curves are compared with near-exact Rydberg-Klein-Rees curves. Agreement is very good for the ground and first excited state, but deteriorates for the higher states.
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.
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.
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.
Vibrational coupling in carboxylic acid dimers
NASA Astrophysics Data System (ADS)
Nandi, Chayan K.; Hazra, Montu K.; Chakraborty, Tapas
2005-09-01
The vibrational level splitting in the ground electronic state of carboxylic acid dimers mediated by the doubly hydrogen-bonded networks are investigated using pure and mixed dimers of benzoic acid with formic acid as molecular prototypes. Within the 0-2000-cm-1 range, the frequencies for the fundamental and combination vibrations of the two dimers are experimentally measured by using dispersed fluorescence spectroscopy in a supersonic jet expansion. Density-functional-theory calculations predict that most of the dimer vibrations are essentially in-phase and out-of-phase combinations of the monomer modes, and many of such combinations show significantly large splitting in vibrational frequencies. The infrared spectrum of the jet-cooled benzoic acid dimer, reported recently by Bakker et al. [J. Chem. Phys. 119, 11180 (2003)], has been used along with the dispersed fluorescence spectra to analyze the coupled g-u vibrational levels. Assignments of the dispersed fluorescence spectra of the mixed dimer are suggested by comparing the vibronic features with those in the homodimer spectrum and the predictions of density-functional-theory calculation. The fluorescence spectra measured by excitations of the low-lying single vibronic levels of the mixed dimer reveal that the hydrogen-bond vibrations are extensively mixed with the ring modes in the S1 surface.
Vibrational coupling in carboxylic acid dimers.
Nandi, Chayan K; Hazra, Montu K; Chakraborty, Tapas
2005-09-22
The vibrational level splitting in the ground electronic state of carboxylic acid dimers mediated by the doubly hydrogen-bonded networks are investigated using pure and mixed dimers of benzoic acid with formic acid as molecular prototypes. Within the 0-2000-cm(-1) range, the frequencies for the fundamental and combination vibrations of the two dimers are experimentally measured by using dispersed fluorescence spectroscopy in a supersonic jet expansion. Density-functional-theory calculations predict that most of the dimer vibrations are essentially in-phase and out-of-phase combinations of the monomer modes, and many of such combinations show significantly large splitting in vibrational frequencies. The infrared spectrum of the jet-cooled benzoic acid dimer, reported recently by Bakker et al. [J. Chem. Phys. 119, 11180 (2003)], has been used along with the dispersed fluorescence spectra to analyze the coupled g-u vibrational levels. Assignments of the dispersed fluorescence spectra of the mixed dimer are suggested by comparing the vibronic features with those in the homodimer spectrum and the predictions of density-functional-theory calculation. The fluorescence spectra measured by excitations of the low-lying single vibronic levels of the mixed dimer reveal that the hydrogen-bond vibrations are extensively mixed with the ring modes in the S1 surface. PMID:16392485
TIME-RESOLVED VIBRATIONAL SPECTROSCOPY
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 DOEÃ¢ÂÂs 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 DOEÃ¢ÂÂs 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.
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
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
Zizys, Darius; Gaidys, Rimvydas; Dauksevicius, Rolanas; Ostasevicius, Vytautas; Daniulaitis, Vytautas
2015-12-23
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.
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?
Accurate Optical Reference Catalogs
NASA Astrophysics Data System (ADS)
Zacharias, N.
2006-08-01
Current and near future all-sky astrometric catalogs on the ICRF are reviewed with the emphasis on reference star data at optical wavelengths for user applications. The standard error of a Hipparcos Catalogue star position is now about 15 mas per coordinate. For the Tycho-2 data it is typically 20 to 100 mas, depending on magnitude. The USNO CCD Astrograph Catalog (UCAC) observing program was completed in 2004 and reductions toward the final UCAC3 release are in progress. This all-sky reference catalogue will have positional errors of 15 to 70 mas for stars in the 10 to 16 mag range, with a high degree of completeness. Proper motions for the about 60 million UCAC stars will be derived by combining UCAC astrometry with available early epoch data, including yet unpublished scans of the complete set of AGK2, Hamburg Zone astrograph and USNO Black Birch programs. Accurate positional and proper motion data are combined in the Naval Observatory Merged Astrometric Dataset (NOMAD) which includes Hipparcos, Tycho-2, UCAC2, USNO-B1, NPM+SPM plate scan data for astrometry, and is supplemented by multi-band optical photometry as well as 2MASS near infrared photometry. The Milli-Arcsecond Pathfinder Survey (MAPS) mission is currently being planned at USNO. This is a micro-satellite to obtain 1 mas positions, parallaxes, and 1 mas/yr proper motions for all bright stars down to about 15th magnitude. This program will be supplemented by a ground-based program to reach 18th magnitude on the 5 mas level.
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.
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.
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.
Flexural vibrations of annular plates under uniform in-plane compressive forces
NASA Astrophysics Data System (ADS)
Ramaiah, G. K.
1980-05-01
The problem of free flexural vibrations of thin annular plates under uniform in-plane compressive forces along the inner and/or outer edges has been analyzed in detail by the Rayleigh-Ritz method for eight different combinations of clamped, simply supported and free edges support conditions. Accurate estimates of eigenfrequencies have been obtained for various values of hole sizes and load intensity ratios (actual load/critical buckling load) and for a wide range of circumferential wave number. It is found that when the flexural mode of vibration coincides with the critical buckling mode of a given annulus, the eigenvalue parameter (= ω2γhb4/ D) varies more or less linearly with load intensity ratio, particularly when the plate is subjected to either equal pressures along both edges or external pressure. For asymmetric modes, unlike for the axisymmetric mode, the frequency of plates under internal pressure is observed to increase with increasing load intensity ratio. An interesting observation is that in all those cases in which the plate buckles first in many circumferential waves (i.e., the axisymmetric mode not being the critical buckling mode) there is, in general, a reordering of modes and the fundamental mode of vibration of loaded plates depends in each case on the edge support condition and the value of the load intensity ratio.
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.
Predicting Achievable Fundamental Frequency Ranges in Vocalization Across Species.
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
Predicting Achievable Fundamental Frequency Ranges in Vocalization Across Species
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
Fundamental experiments in velocimetry
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.
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.
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.…
Isomerism of Cyanomethanimine: Accurate Structural, Energetic, and Spectroscopic Characterization.
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.
Vibrating fuel grapple. [LMFBR
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.
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.
NASA Astrophysics Data System (ADS)
Lowrie, William
1997-10-01
This unique textbook presents a comprehensive overview of the fundamental principles of geophysics. Unlike most geophysics textbooks, it combines both the applied and theoretical aspects to the subject. The author explains complex geophysical concepts using abundant diagrams, a simplified mathematical treatment, and easy-to-follow equations. After placing the Earth in the context of the solar system, he describes each major branch of geophysics: gravitation, seismology, dating, thermal and electrical properties, geomagnetism, paleomagnetism and geodynamics. Each chapter begins with a summary of the basic physical principles, and a brief account of each topic's historical evolution. The book will satisfy the needs of intermediate-level earth science students from a variety of backgrounds, while at the same time preparing geophysics majors for continued study at a higher level.
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.
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.
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.
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.
Kongsted, Jacob; Christiansen, Ove
2006-09-28
An automatic and general procedure for the calculation of geometrical derivatives of the energy and general property surfaces for molecular systems is developed and implemented. General expressions for an n-mode representation are derived, where the n-mode representation includes only the couplings between n or less degrees of freedom. The general expressions are specialized to derivative force fields and property surfaces, and a scheme for calculation of the numerical derivatives is implemented. The implementation is interfaced to electronic structure programs and may be used for both ground and excited electronic states. The implementation is done in the context of a vibrational structure program and can be used in combination with vibrational self-consistent field (VSCF), vibrational configuration interaction (VCI), vibrational Moller-Plesset, and vibrational coupled cluster calculations of anharmonic wave functions and calculation of vibrational averaged properties at the VSCF and VCI levels. Sample calculations are presented for fundamental vibrational energies and vibrationally averaged dipole moments and frequency dependent polarizabilities and hyperpolarizabilities of water and formaldehyde.
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.
NASA Astrophysics Data System (ADS)
Kuczera, Krzysztof; Szczesniak, Marian; Szczepaniak, Krystyna
1988-02-01
Calculations of harmonic force constants by the CNDO/2 FORCE method with Pulay's empirical correction are performed for the amino-keto-N 4H and amino-enol tautomeric forms of cytosine. Frequencies, normal modes and fundamental transition absorption intensities for in-plane vibrations are found. On the bases of the calculations assignments of IR absorption bands of nitrogen and argon matrix spectra of cytosine to normal vibrational modes of the two tautomers are proposed.
A Novel Vibration Mode Testing Method for Cylindrical Resonators Based on Microphones
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
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.
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.
Red-light initiated atmospheric reactions of vibrationally excited molecules.
Vaida, V; Donaldson, D J
2014-01-21
We present a brief review of long wavelength, red-light initiated chemistry from excited vibrational levels of the ground electronic state of atmospheric trace species. When sunlight driven electronic state reactions are not effective, photochemical processes occurring by vibrational overtone excitation have been found to be important in reactions of oxidized atmospheric compounds (acids, alcohols and peroxides) prevalent in the Earth's atmosphere. This review focuses on the fundamental energetic, mechanistic and dynamical aspects of unimolecular reactions of vibrationally excited atmospheric species. We will discuss the relevance of these red light initiated reactions to address the discrepancies between atmospheric measurements and results of standard atmospheric models.
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.
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.
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.
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.
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.
Multiple direction vibration fixture
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.
Multiple direction vibration fixture
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.
Multiple direction vibration fixture
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.
Reduced vibration motor winding arrangement
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.
Reduced vibration motor winding arrangement
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.
Vibrational Spectroscopy of Biomembranes
NASA Astrophysics Data System (ADS)
Schultz, Zachary D.; Levin, Ira W.
2011-07-01
Vibrational spectroscopy, commonly associated with IR absorption and Raman scattering, has provided a powerful approach for investigating interactions between biomolecules that make up cellular membranes. Because the IR and Raman signals arise from the intrinsic properties of these molecules, vibrational spectroscopy probes the delicate interactions that regulate biomembranes with minimal perturbation. Numerous innovative measurements, including nonlinear optical processes and confined bilayer assemblies, have provided new insights into membrane behavior. In this review, we highlight the use of vibrational spectroscopy to study lipid-lipid interactions. We also examine recent work in which vibrational measurements have been used to investigate the incorporation of peptides and proteins into lipid bilayers, and we discuss the interactions of small molecules and drugs with membrane structures. Emerging techniques and measurements on intact cellular membranes provide a prospective on the future of vibrational spectroscopic studies of biomembranes.
Vibration control in accelerators
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.
Vibration-rotation-tunneling dynamics in small water clusters
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.
Vibration-rotation-tunneling dynamics in small water clusters
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.
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
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
Fundamentals of phosphate transfer.
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
NASA Astrophysics Data System (ADS)
Harremoeës, P.; Topsøe, F.
2001-09-01
In its modern formulation, the Maximum Entropy Principle was promoted by E.T. Jaynes, starting in the mid-fifties. The principle dictates that one should look for a distribution, consistent with available information, which maximizes the entropy. However, this principle focuses only on distributions and it appears advantageous to bring information theoretical thinking more prominently into play by also focusing on the "observer" and on coding. This view was brought forward by the second named author in the late seventies and is the view we will follow-up on here. It leads to the consideration of a certain game, the Code Length Game and, via standard game theoretical thinking, to a principle of Game Theoretical Equilibrium. This principle is more basic than the Maximum Entropy Principle in the sense that the search for one type of optimal strategies in the Code Length Game translates directly into the search for distributions with maximum entropy. In the present paper we offer a self-contained and comprehensive treatment of fundamentals of both principles mentioned, based on a study of the Code Length Game. Though new concepts and results are presented, the reading should be instructional and accessible to a rather wide audience, at least if certain mathematical details are left aside at a rst reading. The most frequently studied instance of entropy maximization pertains to the Mean Energy Model which involves a moment constraint related to a given function, here taken to represent "energy". This type of application is very well known from the literature with hundreds of applications pertaining to several different elds and will also here serve as important illustration of the theory. But our approach reaches further, especially regarding the study of continuity properties of the entropy function, and this leads to new results which allow a discussion of models with so-called entropy loss. These results have tempted us to speculate over the development of natural
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.
Multi-Exciter Vibroacoustic Simulation of Hypersonic Flight Vibration
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.
Babu, P Chinna; Sundaraganesan, N; Dereli, Ö; Türkkan, E
2011-08-01
The FT-IR spectrum of 2,6-di-tert-butyl-4-methylphenol [butylated hydroxy toluene] was recorded in the region 4000-400 cm(-1). The FT-Raman spectrum of butylated hydroxy toluene was also recorded in the region 3500-50 cm(-1). The molecular structure and vibrational frequencies of butylated hydroxy toluene (BHT) have been investigated with combined experimental and theoretical study. Two stable conformers of the title compound were obtained from the result of geometry optimizations of these possible conformers. The conformer 1 is (approximately 2.6 kcal/mol) more stable than conformer 2. Geometry optimizations and vibrational frequency calculations were performed by BLYP and B3LYP methods using 6-31G(d), 6-31G(d,p) and 6-31+G(d,p) as basis sets. The scaled frequencies were compared with experimental spectrum and on the basis of this comparison; assignments of fundamental vibrational modes were examined. Comparison of the experimental spectra with harmonic vibrational wavenumbers indicates that B3LYP/6-31G(d) results are more accurate. Predicted electronic absorption spectra of BHT from TD-DFT calculation have been analyzed and compared with the experimental UV-vis spectrum. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule.
Lee, Yu Ran; Kang, Do Won; Kim, Hong Lae; Kwon, Chan Ho
2014-11-01
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(-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 ((2)A2), 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(2v) symmetry through the C-N axis.
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.
Fundamental spectroscopic studies of carbenes and hydrocarbon radicals
Thaddeus, P.; Gottlieb, C.
1992-05-01
This document details activities during this reporting period topics discussed are: The first spectroscopic identification of the HCCCO and DCCCO radicals; detection of new vibrationally excited states of the carbon chain radicals CCH and CCD and the three-membered carbene ring, cyclopropenylidene; determination of an accurate structure of the cumulene carbene H{sub 2}CCC; analysis the hyperfine structure in the SiC radical; and the undertaking of a systematic search for new sulfur bearing radicals.
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.
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…
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
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
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.
NIF Ambient Vibration Measurements
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.
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.
Frequency-Dependent Attenuation of Blasting Vibration Waves
NASA Astrophysics Data System (ADS)
Zhou, Junru; Lu, Wenbo; Yan, Peng; Chen, Ming; Wang, Gaohui
2016-10-01
The dominant frequency, in addition to the peak particle velocity, is a critical factor for assessing adverse effects of the blasting vibration on surrounding structures; however, it has not been fully considered in blasting design. Therefore, the dominant frequency-dependent attenuation mechanism of blast-induced vibration is investigated in the present research. Starting with blasting vibration induced by a spherical charge propagating in an infinite viscoelastic medium, a modified expression of the vibration amplitude spectrum was derived to reveal the frequency dependency of attenuation. Then, ground vibration induced by more complex and more commonly used cylindrical charge that propagates in a semi-infinite viscoelastic medium was analyzed by numerical simulation. Results demonstrate that the absorptive property of the medium results in the frequency attenuation versus distance, whereas a rapid drop or fluctuation occurs during the attenuation of ground vibration. Fluctuation usually appears at moderate to far field, and the dominant frequency generally decreases to half the original value when rapid drop occurs. The decay rate discrepancy between different frequency components and the multimodal structure of vibration spectrum lead to the unsmooth frequency-dependent attenuation. The above research is verified by two field experiments. Furthermore, according to frequency-based vibration standards, frequency drop and fluctuation should be considered when evaluating blast safety. An optimized piecewise assessment is proposed for more accurate evaluation: With the frequency drop point as the breakpoint, the assessment is divided into two independent sections along the propagating path.
Vibrational Dynamics of Biological Molecules: Multi-quantum Contributions
Leu, Bogdan M.; Timothy Sage, J.; Zgierski, Marek Z.; Wyllie, Graeme R. A.; Ellison, Mary K.; Robert Scheidt, W.; Sturhahn, Wolfgang; Ercan Alp, E.; Durbin, Stephen M.
2006-01-01
High-resolution X-ray measurements near a nuclear resonance reveal the complete vibrational spectrum of the probe nucleus. Because of this, nuclear resonance vibrational spectroscopy (NRVS) is a uniquely quantitative probe of the vibrational dynamics of reactive iron sites in proteins and other complex molecules. Our measurements of vibrational fundamentals have revealed both frequencies and amplitudes of 57Fe vibrations in proteins and model compounds. Information on the direction of Fe motion has also been obtained from measurements on oriented single crystals, and provides an essential test of normal mode predictions. Here, we report the observation of weaker two-quantum vibrational excitations (overtones and combinations) for compounds that mimic the active site of heme proteins. The predicted intensities depend strongly on the direction of Fe motion. We compare the observed features with predictions based on the observed fundamentals, using information on the direction of Fe motion obtained either from DFT predictions or from single crystal measurements. Two-quantum excitations may become a useful tool to identify the directions of the Fe oscillations when single crystals are not available. PMID:16894397
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.
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
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
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.
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.
Fundamental mechanisms of micromachine reliability
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
Acoustic buffeting by infrasound in a low vibration facility
NASA Astrophysics Data System (ADS)
MacLeod, B. P.; Hoffman, J. E.; Burke, S. A.; Bonn, D. A.
2016-09-01
Measurement instruments and fabrication tools with spatial resolution on the atomic scale require facilities that mitigate the impact of vibration sources in the environment. One approach to protection from vibration in a building's foundation is to place the instrument on a massive inertia block, supported on pneumatic isolators. This opens the questions of whether or not a massive floating block is susceptible to acoustic forces, and how to mitigate the effects of any such acoustic buffeting. Here this is investigated with quantitative measurements of vibrations and sound pressure, together with finite element modeling. It is shown that a particular concern, even in a facility with multiple acoustic enclosures, is the excitation of the lowest fundamental acoustic modes of the room by infrasound in the low tens of Hz range, and the efficient coupling of the fundamental room modes to a large inertia block centered in the room.
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
New developments in IR surface vibrational spectroscopy
Hirschmugl, C.J.; Lamont, C.L.A.; Williams, G.P.
1995-12-31
Low frequency dynamics at surfaces, particularly in the region of the adsorbate-substrate vibrational modes is of fundamental importance in areas as varied as sliding friction, catalysis, corrosion and epitaxial growth. This paper reviews the new developments in low frequency Infrared Reflection Absorption Spectroscopy using synchrotron radiation as the source. Absolute changes induced in the far infrared for several adsorbate systems on Cu, including CO and H, are dominated by broadband reflectance changes and dipole forbidden vibrational modes which in some cases are an order of magnitude stronger than the dipole allowed modes. The experimental data can be explained by a theory developed by Persson, in which the dielectric response of the substrate is seen as playing a crucial role in the dynamics. In particular the relationships between the wavelength of the light, the penetration depth and the electron mean-free path, are critical.
New developments in transit noise and vibration criteria
NASA Astrophysics Data System (ADS)
Hanson, Carl E.
2001-05-01
Federal Transit Administration (FTA) noise and vibration impact criteria were developed in the early 1990's. Noise criteria are ambient-based, developed from the Schultz curve and fundamental research performed by the U.S. Environmental Protection Agency in the 1970's. Vibration criteria are single-value rms vibration velocity levels. After 10 years of experience applying the criteria in assessments of new transit projects throughout the United States, FTA is updating its methods. Approach to assessment of new projects in existing high-noise environments will be clarified. Method for assessing noise impacts due to horn blowing at grade crossings will be provided. Vibration criteria will be expanded to include spectral information. This paper summarizes the background of the current criteria, discusses examples where existing methods are lacking, and describes the planned remedies to improve criteria and methods.
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.
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.
BensmaIa, Sliman J; Hollins, Mark
2003-01-01
The Pacinian channel has been implicated in the perception of fine textures (Hollins et al., Somatosens Mot Res 18: 253-262, 2001a). In the present study, we investigate candidate codes for Pacinian-mediated roughness perception. We use a Hall effect transducer to record the vibrations elicited in the skin when a set of textured surfaces is passively presented to the index finger. The peak frequency of the vibrations is found to decrease systematically as spatial period increases. The power of the vibrations--weighted according to the spectral sensitivity of the Pacinian system--increases with spatial period for all but the coarsest surfaces. By varying the scanning velocity, we manipulate the temporal and intensive characteristics of the texture-induced vibrations and assess the effect of the manipulation on perceived roughness. We find that doubling the scanning velocity does not result in the substantial decrease in roughness predicted by a frequency theory of vibrotactile roughness perception. On the other hand, the effects of speed on roughness match those of speed on power. We propose that the roughness of a fine surface (spatial period<200 microm) is a function of the Pacinian-weighted power of the vibrations it elicits.
NASA Astrophysics Data System (ADS)
Pippard, A. B.
1989-11-01
The study of vibration in physical systems is an important part of almost all fields in physics and engineering. This work, originally published in two volumes, examines the classical aspects in Part I and the quantum oscillator in Part II. The classical linear vibrator is treated first and the underlying unity of all linear oscillations in electrical, mechanical and acoustic systems is emphasized. Following this the book turns to the treatment of nonlinear vibrations, a field with which engineers and physicists are generally less familiar. In Part II the emphasis turns to quantum systems, that is those systems which can only be adequately described by quantum mechanics. The treatment concentrates on vibrations in atoms and molecules and their interaction with electromagnetic radiation. The similarities of classical and quantum methods are stressed and the limits of the classical treatment are examined. Throughout the book, each phenomenon discussed is illustrated with many examples and theory and experiment are compared. Although the reader may find that the physics discussed is demanding and the concepts are subtle in places, all mathematics used is familiar to both engineers and experimental scientists. Although not a textbook this is a useful introduction to the more advanced mathematical treatment of vibrations as it bridges the gap between the basic principles and more specialized concepts. It will be of great interest to advanced undergraduates and postgraduates as well as applied mathematicians, physicists and engineers in university and industry.
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.
NASA Astrophysics Data System (ADS)
Charmet, Andrea Pietropolli; Stoppa, Paolo; Tasinato, Nicola; Giorgianni, Santi; Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Cappelli, Chiara; Carnimeo, Ivan; Puzzarini, Cristina
2013-10-01
The vibrational analysis of the gas-phase infrared spectra of chlorofluoromethane (CH2ClF, HCFC-31) was carried out in the range 200-6200 cm-1. The assignment of the absorption features in terms of fundamental, overtone, combination, and hot bands was performed on the medium-resolution (up to 0.2 cm-1) Fourier transform infrared spectra. From the absorption cross section spectra accurate values of the integrated band intensities were derived and the global warming potential of this compound was estimated, thus obtaining values of 323, 83, and 42 on a 20-, 100-, and 500-year horizon, respectively. The set of spectroscopic parameters here presented provides the basic data to model the atmospheric behavior of this greenhouse gas. In addition, the obtained vibrational properties were used to benchmark the predictions of state-of-the-art quantum-chemical computational strategies. Extrapolated complete basis set limit values for the equilibrium geometry and harmonic force field were obtained at the coupled-cluster singles and doubles level of theory augmented by a perturbative treatment of triple excitations, CCSD(T), in conjunction with a hierarchical series of correlation-consistent basis sets (cc-pVnZ, with n = T, Q, and 5), taking also into account the core-valence correlation effects and the corrections due to diffuse (aug) functions. To obtain the cubic and quartic semi-diagonal force constants, calculations employing second-order Møller-Plesset perturbation (MP2) theory, the double-hybrid density functional B2PLYP as well as CCSD(T) were performed. For all anharmonic force fields the performances of two different perturbative approaches in computing the vibrational energy levels (i.e., the generalized second order vibrational treatment, GVPT2, and the recently proposed hybrid degeneracy corrected model, HDCPT2) were evaluated and the obtained results allowed us to validate the spectroscopic predictions yielded by the HDCPT2 approach. The predictions of the
Charmet, Andrea Pietropolli; Stoppa, Paolo; Tasinato, Nicola; Giorgianni, Santi; Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Cappelli, Chiara; Carnimeo, Ivan; Puzzarini, Cristina
2013-10-28
The vibrational analysis of the gas-phase infrared spectra of chlorofluoromethane (CH2ClF, HCFC-31) was carried out in the range 200-6200 cm(-1). The assignment of the absorption features in terms of fundamental, overtone, combination, and hot bands was performed on the medium-resolution (up to 0.2 cm(-1)) Fourier transform infrared spectra. From the absorption cross section spectra accurate values of the integrated band intensities were derived and the global warming potential of this compound was estimated, thus obtaining values of 323, 83, and 42 on a 20-, 100-, and 500-year horizon, respectively. The set of spectroscopic parameters here presented provides the basic data to model the atmospheric behavior of this greenhouse gas. In addition, the obtained vibrational properties were used to benchmark the predictions of state-of-the-art quantum-chemical computational strategies. Extrapolated complete basis set limit values for the equilibrium geometry and harmonic force field were obtained at the coupled-cluster singles and doubles level of theory augmented by a perturbative treatment of triple excitations, CCSD(T), in conjunction with a hierarchical series of correlation-consistent basis sets (cc-pVnZ, with n = T, Q, and 5), taking also into account the core-valence correlation effects and the corrections due to diffuse (aug) functions. To obtain the cubic and quartic semi-diagonal force constants, calculations employing second-order Møller-Plesset perturbation (MP2) theory, the double-hybrid density functional B2PLYP as well as CCSD(T) were performed. For all anharmonic force fields the performances of two different perturbative approaches in computing the vibrational energy levels (i.e., the generalized second order vibrational treatment, GVPT2, and the recently proposed hybrid degeneracy corrected model, HDCPT2) were evaluated and the obtained results allowed us to validate the spectroscopic predictions yielded by the HDCPT2 approach. The predictions of the
Charmet, Andrea Pietropolli; Stoppa, Paolo; Tasinato, Nicola; Giorgianni, Santi; Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Cappelli, Chiara; Carnimeo, Ivan; Puzzarini, Cristina
2015-01-01
The vibrational analysis of the gas-phase infrared spectra of chlorofluoromethane (CH2ClF, HCFC-31) was carried out in the range 200 – 6200 cm−1. The assignment of the absorption features in terms of fundamental, overtone, combination and hot bands was performed on the medium-resolution (up to 0.2 cm−1) Fourier transform infrared (FTIR) spectra. From the absorption cross section spectra accurate values of the integrated band intensities were derived and the Global Warming Potential (GWP) of this compound was estimated, thus obtaining values of 323, 83 and 42 on a 20-, 100- and 500- year horizon, respectively. The set of spectroscopic parameters here presented provides the basic data to model the atmospheric behavior of this greenhouse gas. In addition, the obtained vibrational properties were used to benchmark the predictions of state-of-the-art quantum-chemical computational strategies. Extrapolated complete basis set (CBS) limit values for the equilibrium geometry and harmonic force field were obtained at the coupled-cluster singles and doubles level of theory augmented by a perturbative treatment of triple excitations, CCSD(T), in conjunction with a hierarchical series of correlation-consistent basis sets (cc-pVnZ, with n = T, Q and 5), taking also into account the core-valence (CV) correlation effects and the corrections due to diffuse (aug) functions. To obtain the cubic and quartic semi-diagonal force constants, calculations employing second-order Møller-Plesset perturbation (MP2) theory, the double-hybrid DFT functional (B2PLYP) as well as CCSD(T) were performed. For all anharmonic force fields the performances of two different perturbative approaches in computing the vibrational energy levels (i.e., the generalized second order vibrational treatment, GVPT2, and the recently proposed hybrid degeneracy corrected model, HDCPT2) were evaluated and the obtained results allowed us to validate the spectroscopic predictions yielded by the HDCPT2 approach
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.
Externally tuned vibration absorber
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.
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.
Effects of anharmonic vibrations on molecular properties
NASA Astrophysics Data System (ADS)
Lounila, J.; Wasser, R.; Diehl, P.
In consequence of recent advances made mainly in ab initio methods, relatively accurate anharmonic force fields are beginning to be available for an increasing number of molecules. This makes the calculation of anharmonic vibrational averaging effects on various molecular properties practical. In the present paper this calculation is discussed in detail, pointing out the simplifications which result when the effects of anharmonicity are specified by the conversion between the equilibrium and average geometries of the molecule. The different contributions to the vibrational averages of the internal coordinates of the molecules HCN, C2H2, CH4, C6H6 and NH3 are reported, considering their sensitivity to the details of the force fields used in the calculation. By combining the results with the experimental structures of these molecules their equilibrium or average geometries are derived.
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.
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.
Predicting Flow-Induced Vibrations In A Convoluted Hose
NASA Technical Reports Server (NTRS)
Harvey, Stuart A.
1994-01-01
Composite model constructed from two less accurate models. Predicts approximately frequencies and modes of vibrations induced by flows of various fluids in convoluted hose. Based partly on spring-and-lumped-mass representation of dynamics involving springiness and mass of convolution of hose and density of fluid in hose.
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.
Profitable capitation requires accurate costing.
West, D A; Hicks, L L; Balas, E A; West, T D
1996-01-01
In the name of costing accuracy, nurses are asked to track inventory use on per treatment basis when more significant costs, such as general overhead and nursing salaries, are usually allocated to patients or treatments on an average cost basis. Accurate treatment costing and financial viability require analysis of all resources actually consumed in treatment delivery, including nursing services and inventory. More precise costing information enables more profitable decisions as is demonstrated by comparing the ratio-of-cost-to-treatment method (aggregate costing) with alternative activity-based costing methods (ABC). Nurses must participate in this costing process to assure that capitation bids are based upon accurate costs rather than simple averages. PMID:8788799
Dynamic atomic contributions to infrared intensities of fundamental bands.
Silva, Arnaldo F; Richter, Wagner E; Bassi, Adalberto B M S; Bruns, Roy E
2015-11-11
Dynamic atomic intensity contributions to fundamental infrared intensities are defined as the scalar products of dipole moment derivative vectors for atomic displacements and the total dipole derivative vector of the normal mode. Intensities of functional group vibrations of the fluorochloromethanes can be estimated within 6.5 km mol(-1) by displacing only the functional group atoms rather than all the atoms in the molecules. The asymmetric CF2 stretching intensity, calculated to be 126.5 km mol(-1) higher than the symmetric one, is accounted for by an 81.7 km mol(-1) difference owing to the carbon atom displacement and 40.6 km mol(-1) for both fluorine displacements. Within the Quantum Theory of Atoms in Molecules (QTAIM) model differences in atomic polarizations are found to be the most important for explaining the difference in these carbon dynamic intensity contributions. Carbon atom displacements almost completely account for the differences in the symmetric and asymmetric CCl2 stretching intensities of dichloromethane, 103.9 of the total calculated value of 105.2 km mol(-1). Contrary to that found for the CF2 vibrations intramolecular charge transfer provoked by the carbon atom displacement almost exclusively explains this difference. The very similar intensity values of the symmetric and asymmetric CH2 stretching intensities in CH2F2 arise from nearly equal carbon and hydrogen atom contributions for these vibrations. All atomic contributions to the intensities for these vibrations in CH2Cl2 are very small. Sums of dynamic contributions of the individual intensities for all vibrational modes of the molecule are shown to be equal to mass weighted atomic effective charges that can be determined from atomic polar tensors evaluated from experimental infrared intensities and frequencies. Dynamic contributions for individual intensities can also be determined solely from experimental data.
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.
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.
Nonlinear vibrational microscopy
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.
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.
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.
Fábri, Csaba; Császár, Attila G; Czakó, Gábor
2013-08-15
Variational rotational-vibrational quantum chemical computations are performed for the F(-)-CH4 and F(-)-CH2D2 anion complexes using several reduced-dimensional models in a curvilinear polyspherical coordinate system and utilizing an accurate ab initio potential energy surface (PES). The implementation of the models is made practical by using the general rovibrational code GENIUSH, which constructs the complicated form of the exact rovibrational kinetic energy operator in reduced and full dimensions in any user-specified coordinates and body-fixed frames. A one-dimensional CF stretch, 1D(RCF), a two-dimensional intermolecular bend, 2D(θ,φ), and a three-dimensional intermolecular, 3D(RCF,θ,φ), rigid methane model provide vibrational energies for the low-frequency, large-amplitude modes in good agreement with full-dimensional MCTDH results for F(-)-CH4. The 2D(θ,φ) and 3D(RCF,θ,φ) four-well computations, describing equally the four possible CH-F(-) bonds, show that the ground-state tunneling splitting is less than 0.01 cm(-1). For the hydrogen-bonded CH stretching fundamental a local-mode model is found to have almost spectroscopic accuracy, whereas a harmonic frequency analysis performs poorly. The 2D(θ,φ) and 3D(RCF,θ,φ) rotational-vibrational computations on the Td-symmetric four-well PES reveal that in most cases F(-)-CH4 behaves as a semirigid C3v symmetric top. For the degenerate intermolecular bending vibrational states substantial splittings of the rigid rotor levels are observed. For F(-)-CH2D2 the rotational levels guide the assignment of the vibrational states to either F(-)-H or F(-)-D connectivity. PMID:23402210
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.
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…
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.
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.
Constraining fundamental physics with future CMB experiments
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.
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.
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.
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
Vibrational characteristics of harp soundboards.
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
Reduced vibration motor winding arrangement
Slavik, C.J.; Rhudy, R.G.; Bushman, R.E.
1995-12-31
The present invention relates generally to an electric motor winding and, more particularly, to a three phase motor armature winding arrangement designed to reduce motor vibration and improve efficiency. 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.
Free, transverse vibrations of thin plates with discontinuous boundary conditions
NASA Astrophysics Data System (ADS)
Febbo, M.; Vera, S. A.; Laura, P. A. A.
2005-03-01
Vibrations of circular and rectangular plates clamped on part of the boundary and simply supported along the remainder are analyzed by means of a method of perturbation of boundary conditions. This approach appears to be simple and straightforward, giving excellent results for the first mode and its versatility permits to extend it to higher modes of vibration without difficulty. Furthermore, it is shown that the fundamental frequency coefficient can also be determined using a modified Galerkin approach and very simple polynomial coordinate functions which yield good engineering accuracy.
Rotation and vibration-rotation spectrum of FeH
Phillips, J.G.; Davis, S.P.
1988-02-01
The far-IR rotation and fundamental vibration-rotation spectra of the FeH molecule's 4Delta-4Delta system are calculated. The vibration-rotation band is in the middle of a band in the water spectrum, so that it will have to be searched for from outer space. In the case of the rotation spectrum, the feature to look for is the rotation line at 1411 GHz, which is produced by the transition between the two lowest rotational levels of the lowest (7/2) subband. This feature can be looked for from the ground. 14 references.
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.
Harvesting Vibrational Energy Using Material Work Functions
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
Harvesting vibrational energy using material work functions.
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
Harvesting vibrational energy using material work functions.
Varpula, Aapo; Laakso, Sampo J; Havia, Tahvo; Kyynäräinen, Jukka; Prunnila, Mika
2014-10-28
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.
Nonlinear frequency response analysis of structural vibrations
NASA Astrophysics Data System (ADS)
Weeger, Oliver; Wever, Utz; Simeon, Bernd
2014-12-01
In this paper we present a method for nonlinear frequency response analysis of mechanical vibrations of 3-dimensional solid structures. For computing nonlinear frequency response to periodic excitations, we employ the well-established harmonic balance method. A fundamental aspect for allowing a large-scale application of the method is model order reduction of the discretized equation of motion. Therefore we propose the utilization of a modal projection method enhanced with modal derivatives, providing second-order information. For an efficient spatial discretization of continuum mechanics nonlinear partial differential equations, including large deformations and hyperelastic material laws, we employ the concept of isogeometric analysis. Isogeometric finite element methods have already been shown to possess advantages over classical finite element discretizations in terms of higher accuracy of numerical approximations in the fields of linear vibration and static large deformation analysis. With several computational examples, we demonstrate the applicability and accuracy of the modal derivative reduction method for nonlinear static computations and vibration analysis. Thus, the presented method opens a promising perspective on application of nonlinear frequency analysis to large-scale industrial problems.
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.
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.
Vibration and buckling of super elliptical plates
NASA Astrophysics Data System (ADS)
Wang, C. M.; Wang, L.; Liew, K. M.
1994-03-01
This paper is concerned with the vibration and buckling of a new class of plates, the periphery shape of which is defined by a super elliptical function. Such a plate shape has practical applications, as the advantageous curved corners help to diffuse stress concentrations. The loading considered for the buckling problem is that of in-plane uniform pressure along the periphery. Accurate frequency and buckling factors are tabulated for such plates with either simply supported or clamped edges. The solutions are obtained using the pb - 2 Rayleigh-Ritz method.
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
Accurate documentation and wound measurement.
Hampton, Sylvie
This article, part 4 in a series on wound management, addresses the sometimes routine yet crucial task of documentation. Clear and accurate records of a wound enable its progress to be determined so the appropriate treatment can be applied. Thorough records mean any practitioner picking up a patient's notes will know when the wound was last checked, how it looked and what dressing and/or treatment was applied, ensuring continuity of care. Documenting every assessment also has legal implications, demonstrating due consideration and care of the patient and the rationale for any treatment carried out. Part 5 in the series discusses wound dressing characteristics and selection.
Gauge unification of fundamental forces
NASA Astrophysics Data System (ADS)
Salam, Abdus
The following sections are included: * I. Fundamental Particles, Fundamental Forces, and Gauge Unification * II. The Emergence of Spontaneously Broken SU(2)×U(1) Gauge Theory * III. The Present and Its Problems * IV. Direct Extrapolation from the Electroweak to the Electronuclear * A. The three ideas * B. Tests of electronuclear grand unification * V. Elementarity: Unification with Gravity and Nature of Charge * A. The quest for elementarity, prequarks (preons and pre-preons * B. Post-Planck physics, supergravity, and Einstein's dreams * C. Extended supergravity, SU(8) preons, and composite gauge fields * Appendix A: Examples of Grand Unifying Groups * Appendix B: Does the Grand Plateau really exist * References
A magnet-based vibrating wire sensor: design and simulation
NASA Astrophysics Data System (ADS)
Bourquin, Frédéric; Joly, Michel
2005-02-01
Vibrating strings help in measuring relative displacements in a mechanical system. Since the ground natural frequency of a string increases when it is stretched, monitoring the ground frequency yields the current length of the string. Therefore a wire able to vibrate between two anchor points of a system acts as a relative displacement sensor. Excitation is usually achieved by means of an active coil, which is very close to the vibrating iron wire. Vibrating wire sensors (VWS) based on this excitation may prove obtrusive and one is limited to wires of small length. The new VWS takes advantage of distributed passive magnets, which force the wire to vibrate mainly in its fundamental mode. The sensor proves scalable and much less obtrusive when fully embedded, since it can be made flat and very flexible. On the basis of a simplified electromechanical modelling of the measurement process, a suitable distribution of magnets is proposed, which is proved numerically and experimentally to make the measurement robust with respect to mechanical uncertainties. Moreover, numerical simulations suggest measuring not the voltage in the vibrating wire but the current in an auxiliary circuit.
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.
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.
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.
NASA Astrophysics Data System (ADS)
Beil, Andreas; Hollenstein, Hans; Monti, Oliver L. A.; Quack, Martin; Stohner, Jürgen
2000-08-01
The rovibrational spectra of deuterobromochlorofluoromethane (CDBrClF) were measured at intermediate (0.1 cm-1) and high resolution (0.0024 cm-1 full bandwidth, half-maximum) by interferometric Fourier transform infrared spectroscopy in the range from the far infrared at 200 cm-1 to the near infrared (12 000 cm-1) covering all the fundamentals and CD stretching overtones up to polyad N=5. The spectra are completely analyzed in terms of their vibrational assignments to fundamentals, combinations and overtones. At high excitation the analysis reveals the dominant anharmonic coupling between four high frequency vibrational modes; the CD stretching (ν1), two CD bending (ν2,ν3), and the CF stretching mode (ν4). The analysis is carried out using effective model Hamiltonians including three and four vibrational degrees of freedom. We also present vibrational variational calculations on a grid in a four-dimensional normal coordinate subspace. The potential energy and the dipole moment function are calculated ab initio on this grid using self-consistent field second order Møller-Plesset perturbation theory (MP2). Experimental and theoretical results for band positions and integrated intensities as well as effective spectroscopic parameters are found to be in good agreement. The important anharmonic coupling between the CD chromophore and the CF stretching vibration can be described by an effective cubic Fermi resonance coupling constant ksff'≈(50±10) cm-1, which leads to intramolecular vibrational redistribution between the CD and CF chromophores on the femtosecond time scale. Time dependent intramolecular vibrational redistribution processes in CDBrClF are derived in various representations, including time dependent probability densities ("wave packets") in coordinate space and finally time dependent entropy.
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.
Vibration sensing method and apparatus
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.
Vibration sensing method and apparatus
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.
Vibration sensing method and apparatus
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.
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
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
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.
Animal Communications Through Seismic Vibrations
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.
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.
NASA Astrophysics Data System (ADS)
Koh, Y. K.; White, R. G.
1996-10-01
The study of time-averaged vibrational power input to flexible beams and rectangular plates subjected to co-located simultaneously sinusoidal force and moment excitations has resulted in various potential vibration control schemes, both active and passive approaches, based on minimization of the resultant vibrational power input to the structures. The theory and analytical results have been presented in the two companion papers. In this paper the experimental arrangements for verification of the theoretical predictions are described. The optimal moment arm concept for the vibration levels by using combined force and moment excitations is validated on beams and rectangular plates experimentally. It is also demonstrated that by using a set of force and moment seating devices with predetermined moment arms, the vibrational response around the fundamental resonance frequency of a supporting rectangular plate caused by unbalance motor excitations can be reduced.
Adaptive sparse grid expansions of the vibrational Hamiltonian.
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.
Adaptive sparse grid expansions of the vibrational Hamiltonian
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.
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.
Fundamental Practices of Curriculum Development.
ERIC Educational Resources Information Center
Usova, George M.; Gibson, Marcia
Designed to give guidance to those involved in the curriculum development process within the Shipyard Training Modernization Program (STMP), this guide provides an understanding of the fundamental practices followed in the curriculum development process. It also demonstrates incorrect and correct approaches to the development of the curriculum…
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)
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)
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…
Chronometric cosmology and fundamental fermions
Segal, I. E.
1982-01-01
It is proposed that the fundamental fermions of nature are modeled by fields on the chronometric cosmos that are not precisely spinors but become such only in the nonchronometric limit. The imbedding of the scale-extended Poincaré group in the linearizer of the Minkowskian conformal group defines such fields, by induction. PMID:16593266
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…
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…
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…
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…
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…
Accurate lineshape spectroscopy and the Boltzmann constant
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
Accurate SHAPE-directed RNA structure determination
Deigan, Katherine E.; Li, Tian W.; Mathews, David H.; Weeks, Kevin M.
2009-01-01
Almost all RNAs can fold to form extensive base-paired secondary structures. Many of these structures then modulate numerous fundamental elements of gene expression. Deducing these structure–function relationships requires that it be possible to predict RNA secondary structures accurately. However, RNA secondary structure prediction for large RNAs, such that a single predicted structure for a single sequence reliably represents the correct structure, has remained an unsolved problem. Here, we demonstrate that quantitative, nucleotide-resolution information from a SHAPE experiment can be interpreted as a pseudo-free energy change term and used to determine RNA secondary structure with high accuracy. Free energy minimization, by using SHAPE pseudo-free energies, in conjunction with nearest neighbor parameters, predicts the secondary structure of deproteinized Escherichia coli 16S rRNA (>1,300 nt) and a set of smaller RNAs (75–155 nt) with accuracies of up to 96–100%, which are comparable to the best accuracies achievable by comparative sequence analysis. PMID:19109441
Molecular vibrational energy flow
NASA Astrophysics Data System (ADS)
Gruebele, M.; Bigwood, R.
This article reviews some recent work in molecular vibrational energy flow (IVR), with emphasis on our own computational and experimental studies. We consider the problem in various representations, and use these to develop a family of simple models which combine specific molecular properties (e.g. size, vibrational frequencies) with statistical properties of the potential energy surface and wavefunctions. This marriage of molecular detail and statistical simplification captures trends of IVR mechanisms and survival probabilities beyond the abilities of purely statistical models or the computational limitations of full ab initio approaches. Of particular interest is IVR in the intermediate time regime, where heavy-atom skeletal modes take over the IVR process from hydrogenic motions even upon X H bond excitation. Experiments and calculations on prototype heavy-atom systems show that intermediate time IVR differs in many aspects from the early stages of hydrogenic mode IVR. As a result, IVR can be coherently frozen, with potential applications to selective chemistry.
[Capillaroscopy in vibration disease].
Vayssairat, M; Patri, B; Guilmot, J L; Housset, E; Dubrisay, J
1982-10-23
The results of nailfold capillary microscopy were compared in 107 lumberers who had been using a chain saw for more than 3 years and 115 manual workers who had never used vibrating tools. The prevalence of Raynaud's phenomenon was 61.7% in lumberers and 5.2% in the control group. The mean time of exposure to risk before the condition developed was 7.86 years. The syndrome was usually mild, but the patients had an abnormally high incidence of accidents at work, including wounds and cut off fingers. The number of capillary loops was significantly reduced. The lumberers affected showed an abnormal spasm of the digital artery in response to cold; the predictive value of this test was 88%. It is suggested that nailfold capillary microscopy should be systematically used in industrial medicine for monitoring workers using a vibrating tool.
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.
Induced Current Measurement of Rod Vibrations
NASA Astrophysics Data System (ADS)
Sawicki, Charles A.
2003-01-01
The longitudinal normal modes of vibration of rods are similar to the modes seen in pipes open at both ends. A maximum of particle displacement exists at both ends and an integral number (n) of half wavelengths fit into the rod length. The frequencies fn of the normal modes is given by Eq. (1), where L is the rod length and V is the wave velocity: fn = nV/2L. Many methods have been used to measure the velocity of these waves. The Kundt's tube method commonly used in student labs will not be discussed here. A simpler related method has been described by Nicklin.2 Kluk3 measured velocities in a wide range of materials using a frequency counter and microphone to study sounds produced by impacts. Several earlier methods4,5 used phonograph cartridges complete with needles to detect vibrations in excited rods. A recent interesting experiment6 used wave-induced changes in magnetization produced in an iron rod by striking one end. The travel time, measured as the impulsive wave reflects back and forth, gave the wave velocity for the iron rod. In the method described here, a small magnet is attached to the rod with epoxy, and vibrations are detected using the current induced in a few loops of wire. The experiment is simple and yields very accurate velocity values.
Theoretical rotation-vibration spectrum of thioformaldehyde
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.
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.
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.
Vibrational Echo Correlation Spectroscopy
NASA Astrophysics Data System (ADS)
Asbury, John B.; Steinel, Tobias; Fayer, M. D.
Multidimensional vibrational echo correlation spectroscopy with full phase resolution is used to measure hydrogen bond dynamics in water and methanol. The OD hydroxyl stretches of methanol-OD oligomers in CCl4 and HOD inH2O are studied using the shortest mid-IR pulses (< 45 fs, < 4 cycles of light) produced to date. The pulses have sufficient spectral bandwidth to span the very broad (> 400 cm-1) spectrum of the 0-1 and 1-2 vibrational transitions. Hydrogen bond population dynamics are extricated with exceptional detail in MeOD oligomers because the different hydrogen-bonded species are spectrally distinct. The experimental results along with detailed calculations indicate the strongest hydrogen bonds are selectively broken through a non-equilibrium relaxation pathway following vibrational relaxation of the hydroxyl stretch. Following hydrogen bond breaking, the broken MeOD oligomers retain a detailed structural memory of the prior intact hydrogen bond network. The correlation spectra are also a sensitive probe of the structural fluctuations in water and provide a stringent test of water models that are widely used in simulations of aqueous systems. The analysis of the 2D band shapes demonstrates that different hydrogen-bonded species are subject to distinct (wavelength-dependent) ultrafast (˜ 100 fs) local fluctuations and essentially identical slower (0.4 ps and ˜ 2 ps) structural rearrangements. Observation of wavelength-dependent dynamics demonstrates that standard theoretical approaches assuming Gaussian fluctuations cannot adequately describe water dynamics.
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.
SPLASH: Accurate OH maser positions
NASA Astrophysics Data System (ADS)
Walsh, Andrew; Gomez, Jose F.; Jones, Paul; Cunningham, Maria; Green, James; Dawson, Joanne; Ellingsen, Simon; Breen, Shari; Imai, Hiroshi; Lowe, Vicki; Jones, Courtney
2013-10-01
The hydroxyl (OH) 18 cm lines are powerful and versatile probes of diffuse molecular gas, that may trace a largely unstudied component of the Galactic ISM. SPLASH (the Southern Parkes Large Area Survey in Hydroxyl) is a large, unbiased and fully-sampled survey of OH emission, absorption and masers in the Galactic Plane that will achieve sensitivities an order of magnitude better than previous work. In this proposal, we request ATCA time to follow up OH maser candidates. This will give us accurate (~10") positions of the masers, which can be compared to other maser positions from HOPS, MMB and MALT-45 and will provide full polarisation measurements towards a sample of OH masers that have not been observed in MAGMO.
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.
Accurate thickness measurement of graphene.
Shearer, Cameron J; Slattery, Ashley D; Stapleton, Andrew J; Shapter, Joseph G; Gibson, Christopher T
2016-03-29
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.
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.
Vibration monitoring via nano-composite piezoelectric foam bushings
NASA Astrophysics Data System (ADS)
Bird, Evan T.; Merrell, A. Jake; Anderson, Brady K.; Newton, Cory N.; Rosquist, Parker G.; Fullwood, David T.; Bowden, Anton E.; Seeley, Matthew K.
2016-11-01
Most mechanical systems produce vibrations as an inherent side effect of operation. Though some vibrations are acceptable in operation, others can cause damage or signal a machine’s imminent failure. These vibrations would optimally be monitored in real-time, without human supervision to prevent failure and excessive wear in machinery. This paper explores a new alternative to currently-used machine-monitoring equipment, namely a piezoelectric foam sensor system. These sensors are made of a silicone-based foam embedded with nano- and micro-scale conductive particles. Upon impact, they emit an electric response that is directly correlated with impact energy, with no electrical power input. In the present work, we investigated their utility as self-sensing bushings on machinery. These sensors were found to accurately detect both the amplitude and frequency of typical machine vibrations. The bushings could potentially save time and money over other vibration sensing mechanisms, while simultaneously providing a potential control input that could be utilized for correcting vibrational imbalance.
Harmonic motion detection in a vibrating scattering medium.
Urban, Matthew W; Chen, Shigao; Greenleaf, James
2008-09-01
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 degrees or less. The experimental results validate the conclusions observed from the model and show multifrequency vibration induction and measurements can be performed simultaneously.
Harmonic Motion Detection in a Vibrating Scattering Medium
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
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.
Study of laser excited vibration of silicon cantilever
Song Yaqin; Cretin, Bernard; Vairac, Pascal; Todorovic, D. M.
2008-11-15
In this paper an interferometric setup called 'thermoelastic microscopy' has been used to measure the vibration response of the semiconductor cantilevers under modulated laser thermal source. The small vibration amplitude has been detected well below 10 pm magnitude in accurate adjustment conditions. The results showed that experimental responses have a good agreement with the theoretical ones. Also from the analysis we could conclude that the signal amplitude has a power functional dependence on the modulation frequency and that the phase angle linearly depended on the square root of modulation frequency.
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
Calculating vibrational spectra of molecules using tensor train decomposition
NASA Astrophysics Data System (ADS)
Rakhuba, Maxim; Oseledets, Ivan
2016-09-01
We propose a new algorithm for calculation of vibrational spectra of molecules using tensor train decomposition. Under the assumption that eigenfunctions lie on a low-parametric manifold of low-rank tensors we suggest using well-known iterative methods that utilize matrix inversion (locally optimal block preconditioned conjugate gradient method, inverse iteration) and solve corresponding linear systems inexactly along this manifold. As an application, we accurately compute vibrational spectra (84 states) of acetonitrile molecule CH3CN on a laptop in one hour using only 100 MB of memory to represent all computed eigenfunctions.
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.
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.
Inversion Vibrational Energy Levels of AsH3 + Studied by Zero-Kinetic Photoelectron Spectroscopy
NASA Astrophysics Data System (ADS)
Mo, Yuxiang
2016-06-01
The rotational-resolved vibrational spectra of AsH3 + have been measured for the first time with vibrational energies up to 6000 wn above the ground state using zero-kinetic energy photoelectron spectroscopic method. The inversion vibrational energy levels (νb{2}) and the corresponding rotational constants for the νb{2} =0-16 have been determined. The tunneling splittings of the inversion vibration energy levels have been observed for the ground and the first excited vibrational states. The geometric parameters of AsH3 + as a function of inversion vibrational quantum states have been determined, indicating that the geometric structure of the cation changes from near planar structure to a pyramidal structure with more vibrational excitations. In addition to the experimental measurement, a two-dimensional theoretical calculation including the two symmetric vibrational modes was performed to determine the energy levels of the symmetric inversion and As-H stretching vibrations. The calculated vibrational energy levels are in good agreement with the experimental results. The first adiabatic ionization energy (IE) for AsH3 was also accurately determined. The result of this work will be compared with our published result on the PH3+.
Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN
NASA Astrophysics Data System (ADS)
Grant Hill, J.; Mitrushchenkov, Alexander O.; Peterson, Kirk A.
2013-04-01
Accurate near-equilibrium potential energy and dipole moment functions have been calculated for the linear coinage-metal cyanides CuCN, AgCN, and AuCN using coupled cluster methods and sequences of correlation consistent basis sets. The explicitly correlated CCSD(T)-F12b method is used for the potential energy surfaces (PESs) with inclusion of core correlation, and is combined with contributions from molecular spin-orbit coupling, scalar relativity, and effects due to higher order electron correlation. The resulting composite PESs are used in both perturbative and variational calculations of the ro-vibrational spectra. In addition to accurate equilibrium geometries, the ro-vibrational spectra are predicted, which are found to be relatively intense in the 200-600 cm-1 range due to the bending and metal-carbon stretching modes. The CN stretch near 2165 cm-1 is also predicted to carry enough intensity to allow its observation by experiment. A strong Fermi-resonance is predicted between the first overtone of the bend and the fundamental of the metal-carbon stretch for both CuCN and AgCN. The heats of formation at 0 K are predicted from their calculated atomization energies to be 89.8, 88.6, and 104.5 kcal mol-1 for CuCN, AgCN, and AuCN, respectively.
Fundamental neutron physics at LANSCE
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.
DOE Fundamentals Handbook: Classical Physics
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.
Variation of fundamental constants: theory
NASA Astrophysics Data System (ADS)
Flambaum, Victor
2008-05-01
Theories unifying gravity with other interactions suggest temporal and spatial variation of the fundamental ``constants'' in expanding Universe. There are some hints for the variation of different fundamental constants in quasar absorption spectra and Big Bang nucleosynthesis data. A large number of publications (including atomic clocks) report limits on the variations. We want to study the variation of the main dimensionless parameters of the Standard Model: 1. Fine structure constant alpha (combination of speed of light, electron charge and Plank constant). 2. Ratio of the strong interaction scale (LambdaQCD) to a fundamental mass like electron mass or quark mass which are proportional to Higgs vacuum expectation value. The proton mass is propotional to LambdaQCD, therefore, the proton-to-electron mass ratio comes into this second category. We performed necessary atomic, nuclear and QCD calculations needed to study variation of the fundamental constants using the Big Bang Nucleosynthsis, quasar spectra, Oklo natural nuclear reactor and atomic clock data. The relative effects of the variation may be enhanced in transitions between narrow close levels in atoms, molecules and nuclei. If one will study an enhanced effect, the relative value of systematic effects (which are not enhanced) may be much smaller. Note also that the absolute magnitude of the variation effects in nuclei (e.g. in very narrow 7 eV transition in 229Th) may be 5 orders of magnitude larger than in atoms. A different possibility of enhancement comes from the inversion transitions in molecules where splitting between the levels is due to the quantum tunneling amplitude which has strong, exponential dependence on the electron to proton mass ratio. Our study of NH3 quasar spectra has already given the best limit on the variation of electron to proton mass ratio.
NASA Astrophysics Data System (ADS)
Ramaiah, G. K.
1980-09-01
The problem of free flexural vibrations and elastic stability of annular plates under uniform internal tension is analyzed by the Rayleigh-Ritz method with simple polynomials as admissible functions for eight different combinations of clamped, simply supported and free edge support conditions. It is found that the critical buckling mode for plates under internal tension never corresponds to the axisymmetric mode and the plate always buckles first with a finite number of circumferential waves. The number of circumferential waves in the critical buckling mode increases with increasing values of hole ratios and with increasing order of geometric constraints at the edges (as for plates under external compression). For specified values of load intensity ratio (= actual load/critical buckling load), accurate estimates of eigenfrequencies are obtained for various values of hole sizes, for different combinations of boundary conditions and for a wide range of circumferential wave numbers. There is always a reordering of modes and the fundamental mode of vibration of loaded plates depends in each case on the edge support condition and the value of the load intensity ratio. For annular plates under internal forces, the conventional assumption that the tensile (compressive) in-plane forces increase (decrease) the frequency is found to be true only for the axysymmetric mode. With increasing number of asymmetric modes, a contrary behavior exists in the sense that the frequency of the plate under internal tension (compression) decreases (increases) for increasing values of the load.
Vibrational averages along thermal lines
NASA Astrophysics Data System (ADS)
Monserrat, Bartomeu
2016-01-01
A method is proposed for the calculation of vibrational quantum and thermal expectation values of physical properties from first principles. Thermal lines are introduced: these are lines in configuration space parametrized by temperature, such that the value of any physical property along them is approximately equal to the vibrational average of that property. The number of sampling points needed to explore the vibrational phase space is reduced by up to an order of magnitude when the full vibrational density is replaced by thermal lines. Calculations of the vibrational averages of several properties and systems are reported, namely, the internal energy and the electronic band gap of diamond and silicon, and the chemical shielding tensor of L-alanine. Thermal lines pave the way for complex calculations of vibrational averages, including large systems and methods beyond semilocal density functional theory.
Violation of fundamental symmetries and variation of fundamental constants in atomic phenomena
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
Violation of fundamental symmetries and variation of fundamental constants in atomic phenomena
NASA Astrophysics Data System (ADS)
Flambaum, V. V.
2007-06-01
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 α, 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%) × 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
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.
Vibration damping method and apparatus
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.
Vibration damping method and apparatus
Redmond, James M.; Barney, Patrick S.; Parker, Gordon G.; Smith, David A.
1999-01-01
The present invention provides vibration damping method and apparatus that can damp vibration in more than one direction without requiring disassembly, that can accommodate varying tool dimensions without requiring re-tuning, and that does not interfere with tool tip operations and cooling. The present invention provides active dampening by generating bending moments internal to a structure such as a boring bar to dampen vibration thereof.
NASA Astrophysics Data System (ADS)
Rothberg, Steve J.; Halkon, Ben J.; Tirabassi, Mario; Pusey, Chris
2012-11-01
Laser Doppler vibrometry (LDV) offers an attractive solution when radial vibration measurement directly from a rotor surface is required. Research to date has demonstrated application on polished-circular rotors and rotors coated with retro-reflective tape. In the latter case, however, a significant cross-sensitivity to the orthogonal radial vibration component occurs and post-processing is required to resolve individual radial vibration components. Until now, the fundamentally different behaviour observed between these cases has stood as an inconsistency in the published literature, symptomatic of the need to understand the effect of surface roughness. This paper offers the first consistent mathematical description of the polished-circular and rough rotor behaviours, combined with an experimental investigation of the relationship between surface roughness and cross-sensitivity. Rotors with surface roughness up to 10 nm satisfy the polished-circular rotor definition if vibration displacement is below 100% beam diameter, for a 90 μm beam, and below 40% beam diameter, for a 520 μm beam. On rotors with roughness between 10 nm and 50 nm, the polished-circular rotor definition is satisfied for vibration displacements up to 25% beam diameter, for a 90 μm beam, and up to 10% beam diameter, for a 520 μm beam. As roughness increases, cross-sensitivity increases but only rotors coated in retro-reflective tape satisfied the rough rotor definition fully. Consequently, when polished-circular surfaces are not available, rotor surfaces must be treated with retro-reflective tape and measurements post-processed to resolve individual vibration components. Through simulations, the value of the resolution and correction algorithms that form the post-processor has been demonstrated quantitatively. Simulations incorporating representative instrument misalignments and measurement noise have enabled quantification of likely error levels in radial vibration measurements. On a polished
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.
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.
Electronic damping of mechanical vibrations
NASA Technical Reports Server (NTRS)
Vasilyev, P.; Navitskas, A.
1973-01-01
The conditions required for measuring and recording the patterns of vibration of a process are discussed. It is stated that the frequency of the process being investigated must be an order of magnitude lower than the natural frequency of the sensitive receiving element for sufficient accuracy. The elastic element must damp so the frequency range of the vibrational patterns being investigated can be expanded. This is especially true of the tensile stresses of a moving signal carrier. A method is proposed for damping mechanical vibrations of elastic sensitive elements with semiconductor strain gages, based on electronic compensation of the natural vibrations. A schematic diagram is provided to show the conditions.
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.
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 (CO 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).
NASA Technical Reports Server (NTRS)
Schwenke, David W.
1992-01-01
The optimization of the wave functions is considered for coupled vibrations represented by linear combinations of products of functions depending only on a single vibrational coordinate. The functions themselves are optimized as well as configuration list. For the H2O molecule highly accurate results are obtained for the lowest 15 levels using significantly shorter expansions than would otherwise be possible.
Turbine blade vibration dampening
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.
Turbine blade vibration dampening
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.
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
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.
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.
Accurate thermoelastic tensor and acoustic velocities of NaCl
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.
Optimized coordinates for anharmonic vibrational structure theories.
Yagi, Kiyoshi; Keçeli, Murat; Hirata, So
2012-11-28
A procedure to determine optimal vibrational coordinates is developed on the basis of an earlier idea of Thompson and Truhlar [J. Chem. Phys. 77, 3031 (1982)]. For a given molecule, these coordinates are defined as the unitary transform of the normal coordinates that minimizes the energy of the vibrational self-consistent-field (VSCF) method for the ground state. They are justified by the fact that VSCF in these coordinates becomes exact in two limiting cases: harmonic oscillators, where the optimized coordinates are normal, and noninteracting anharmonic oscillators, in which the optimized coordinates are localized on individual oscillators. A robust and general optimization algorithm is developed, which decomposes the transformation matrix into a product of Jacobi matrices, determines the rotation angle of each Jacobi matrix that minimizes the energy, and iterates the process until a minimum in the whole high dimension is reached. It is shown that the optimized coordinates are neither entirely localized nor entirely delocalized (or normal) in any of the molecules (the water, water dimer, and ethylene molecules) examined (apart from the aforementioned limiting cases). Rather, high-frequency stretching modes tend to be localized, whereas low-frequency skeletal vibrations remain normal. On the basis of these coordinates, we introduce two new vibrational structure methods: optimized-coordinate VSCF (oc-VSCF) and optimized-coordinate vibrational configuration interaction (oc-VCI). For the modes that become localized, oc-VSCF is found to outperform VSCF, whereas, for both classes of modes, oc-VCI exhibits much more rapid convergence than VCI with respect to the rank of excitations. We propose a rational configuration selection for oc-VCI when the optimized coordinates are localized. The use of the optimized coordinates in VCI with this configuration selection scheme reduces the mean absolute errors in the frequencies of the fundamentals and the first overtones
Accurate Thermal Conductivities from First Principles
NASA Astrophysics Data System (ADS)
Carbogno, Christian
2015-03-01
In spite of significant research efforts, a first-principles determination of the thermal conductivity at high temperatures has remained elusive. On the one hand, Boltzmann transport techniques that include anharmonic effects in the nuclear dynamics only perturbatively become inaccurate or inapplicable under such conditions. On the other hand, non-equilibrium molecular dynamics (MD) methods suffer from enormous finite-size artifacts in the computationally feasible supercells, which prevent an accurate extrapolation to the bulk limit of the thermal conductivity. In this work, we overcome this limitation by performing ab initio MD simulations in thermodynamic equilibrium that account for all orders of anharmonicity. The thermal conductivity is then assessed from the auto-correlation function of the heat flux using the Green-Kubo formalism. Foremost, we discuss the fundamental theory underlying a first-principles definition of the heat flux using the virial theorem. We validate our approach and in particular the techniques developed to overcome finite time and size effects, e.g., by inspecting silicon, the thermal conductivity of which is particularly challenging to converge. Furthermore, we use this framework to investigate the thermal conductivity of ZrO2, which is known for its high degree of anharmonicity. Our calculations shed light on the heat resistance mechanism active in this material, which eventually allows us to discuss how the thermal conductivity can be controlled by doping and co-doping. This work has been performed in collaboration with R. Ramprasad (University of Connecticut), C. G. Levi and C. G. Van de Walle (University of California Santa Barbara).
Dynamic Tire Pressure Sensor for Measuring Ground Vibration
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
Dynamic tire pressure sensor for measuring ground vibration.
Wang, Qi; McDaniel, James Gregory; Wang, Ming L
2012-11-07
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.
Vibration frequency measurement using a local multithreshold technique.
Ferrer, Belen; Espinosa, Julian; Roig, Ana B; Perez, J; Mas, D
2013-11-01
In this paper, we demonstrate the use of a video camera for measuring the frequency of small-amplitude vibration movements. The method is based on image acquisition and multilevel thresholding and it only requires a video camera with high enough acquisition rate, not being necessary the use of targets or auxiliary laser beams. Our proposal is accurate and robust. We demonstrate the technique with a pocket camera recording low-resolution videos with AVI-JPEG compression and measuring different objects that vibrate in parallel or perpendicular direction to the optical sensor. Despite the low resolution and the noise, we are able to measure the main vibration modes of a tuning fork, a loudspeaker and a bridge. Results are successfully compared with design parameters and measurements with alternative devices.
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.
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.
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
Frontiers of Fundamental Physics 14
NASA Astrophysics Data System (ADS)
The 14th annual international symposium "Frontiers of Fundamental Physics" (FFP14) was organized by the OCEVU Labex. It was held in Marseille, on the Saint-Charles Campus of Aix Marseille University (AMU) and had over 280 participants coming from all over the world. FFP Symposium began in India in 1997 and it became itinerant in 2004, through Europe, Canada and Australia. It covers topics in fundamental physics with the objective to enable scholars working in related areas to meet on a single platform and exchange ideas. In addition to highlighting the progress in these areas, the symposium invites the top researchers to reflect on the educational aspects of our discipline. Moreover, the scientific concepts are also discussed through philosophical and epistemological viewpoints. Several eminent scientists, such as the laureates of prestigious awards (Nobel Prize, Fields Medal,…), have already participated in these meetings. The FFP14 Symposium developed around seven main themes, namely: Astroparticle Physics, Cosmology, High Energy Physics, Quantum Gravity, Mathematical Physics, Physics Education, Epistemology and Philosophy. The morning was devoted to the plenary session, with talks for a broad audience of physicists in its first half (9:00-10:30), and more specialized in its second half (11:00-12:30); this part was held in three amphitheaters. The parallel session of the Symposium took place during the afternoon (14:30-18:30) with seven thematic conferences and an additional conference on open topics named "Frontiers of Fundamental Physics". These eight conferences were organized around the contributions of participants, in addition to the ones of invited speakers. Altogether, there were some 250 contributions to the symposium (talks and posters). The plenary talks were webcasted live and recorded. The slides of the talks and the videos of the plenary talks are available from the Symposium web site: http://ffp14.cpt.univ-mrs.fr/
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.
Coupling between flexural modes in free vibration of single-walled carbon nanotubes
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.
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..
Reconstruction of fundamental SUSY parameters
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.
Vibrational Control of Bimolecular Reactions with Methane by Mode, Bond, and Stereo Selectivity.
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.
Accurate calculations of bound rovibrational states for argon trimer
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.
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...
14 CFR 27.907 - Engine vibration.
Code of Federal Regulations, 2012 CFR
2012-01-01
... 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...
14 CFR 27.907 - Engine vibration.
Code of Federal Regulations, 2014 CFR
2014-01-01
... 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...
VLT-CRIRES: ``Good Vibrations'' Rotational-vibrational molecular spectroscopy in astronomy
NASA Astrophysics Data System (ADS)
Käufl, H. U.
2010-05-01
Near-Infrared high spectral and spatial resolution spectroscopy offers new and innovative observing opportunities for astronomy. The ``traditional'' benefits of IR-astronomy - strongly reduced extinction and availability of adaptive optics - more than offset for many applications the compared to CCD-based astronomy strongly reduced sensitivity. Especially in high resolution spectroscopy interferences by telluric lines can be minimized. Moreover for abundance studies many important atomic lines can be accessed in the NIR. A novel spectral feature available for quantitative spectroscopy are the molecular rotational-vibrational transitions which allow for fundamentally new studies of condensed objects and atmospheres. This is also an important complement to radio-astronomy, especially with ALMA, where molecules are generally only observed in the vibrational ground state. Rot-vib transitions also allow high precision abundance measurements - including isotopic ratios - fundamental to understand the thermo-nuclear processes in stars beyond the main sequence. Quantitative modeling of atmospheres has progressed such that the unambiguous interpretation of IR-spectra is now well established. In combination with adaptive optics spectro-astrometry is even more powerful and with VLT-CRIRES a spatial resolution of better than one milli-arcsecond has been demonstrated. Some highlights and recent results will be presented: our solar system, extrasolar planets, star- and planet formation, stellar evolution and the formation of galactic bulges.
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
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.
Clarifying types of uncertainty: when are models accurate, and uncertainties small?
Cox, Louis Anthony Tony
2011-10-01
Professor Aven has recently noted the importance of clarifying the meaning of terms such as "scientific uncertainty" for use in risk management and policy decisions, such as when to trigger application of the precautionary principle. This comment examines some fundamental conceptual challenges for efforts to define "accurate" models and "small" input uncertainties by showing that increasing uncertainty in model inputs may reduce uncertainty in model outputs; that even correct models with "small" input uncertainties need not yield accurate or useful predictions for quantities of interest in risk management (such as the duration of an epidemic); and that accurate predictive models need not be accurate causal models.
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.
Huang, Yu; Griffin, Michael J
2014-01-01
This study investigated the prediction of the discomfort caused by simultaneous noise and vibration from the discomfort caused by noise and the discomfort caused by vibration when they are presented separately. A total of 24 subjects used absolute magnitude estimation to report their discomfort caused by seven levels of noise (70-88 dBA SEL), 7 magnitudes of vibration (0.146-2.318 ms(- 1.75)) and all 49 possible combinations of these noise and vibration stimuli. Vibration did not significantly influence judgements of noise discomfort, but noise reduced vibration discomfort by an amount that increased with increasing noise level, consistent with a 'masking effect' of noise on judgements of vibration discomfort. A multiple linear regression model or a root-sums-of-squares model predicted the discomfort caused by combined noise and vibration, but the root-sums-of-squares model is more convenient and provided a more accurate prediction of the discomfort produced by combined noise and vibration.
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.
Vibration suppression in a large space structure
NASA Technical Reports Server (NTRS)
Narendra, Kumpati S.
1988-01-01
The Yale University Center for Systems Science and the NASA Johnson Space Center collaborated in a study of vibration suppression in a large space structure during the period January 1985 to August 1987. The research proposal submitted by the Center to NASA concerned disturbance isolation in flexible space structures. The general objective of the proposal was to create within the Center a critical mass of expertise on problems related to the dynamics and control of large flexible space structures. A specific objective was to formulate both passive and active control strategies for the disturbance isolation problem. Both objectives were achieved during the period of the contract. While an extensive literature exists on the control of flexible space structures, it is generally acknowledged that many important questions remain open at even a fundamental level. Hence, instead of studying grossly simplified models of complex structural systems, it was decided as a first step to confine attention to detailed and thorough analyses of simple structures.
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.
Low Cost Digital Vibration Meter
Payne, W. Vance; Geist, Jon
2007-01-01
This report describes the development of a low cost, digital Micro Electro Mechanical System (MEMS) vibration meter that reports an approximation to the RMS acceleration of the vibration to which the vibration meter is subjected. The major mechanical element of this vibration meter is a cantilever beam, which is on the order of 500 µm in length, with a piezoresistor deposited at its base. Vibration of the device in the plane perpendicular to the cantilever beam causes it to bend, which produces a measurable change in the resistance of a piezoresistor. These changes in resistance along with a unique signal-processing scheme are used to determine an approximation to the RMS acceleration sensed by the device. PMID:27110459
Coherent vibrational climbing in carboxyhemoglobin.
Ventalon, Cathie; Fraser, James M; Vos, Marten H; Alexandrou, Antigoni; Martin, Jean-Louis; Joffre, Manuel
2004-09-01
We demonstrate vibrational climbing in the CO stretch of carboxyhemoglobin pumped by midinfrared chirped ultrashort pulses. By use of spectrally resolved pump-probe measurements, we directly observed the induced absorption lines caused by excited vibrational populations up to v = 6. In some cases, we also observed stimulated emission, providing direct evidence of vibrational population inversion. This study provides important spectroscopic parameters on the CO stretch in the strong-field regime, such as transition frequencies and dephasing times up to the v = 6 to v = 7 vibrational transition. We measured equally spaced vibrational transitions, in agreement with the energy levels of a Morse potential up to v = 6. It is interesting that the integral of the differential absorption spectra was observed to deviate far from zero, in contrast to what one would expect from a simple one-dimensional Morse model assuming a linear dependence of dipole moment with bond length.
Force Limited Vibration Testing Monograph
NASA Technical Reports Server (NTRS)
Scharton, Terry D.
1997-01-01
The practice of limiting the shaker force in vibration tests was investigated at the NASA Jet Propulsion Laboratory (JPL) in 1990 after the mechanical failure of an aerospace component during a vibration test. Now force limiting is used in almost every major vibration test at JPL and in many vibration tests at NASA Goddard Space Flight Center (GSFC) and at many aerospace contractors. The basic ideas behind force limiting have been in the literature for several decades, but the piezo-electric force transducers necessary to conveniently implement force limiting have been available only in the last decade. In 1993, funding was obtained from the NASA headquarters Office of Chief Engineer to develop and document the technology needed to establish force limited vibration testing as a standard approach available to all NASA centers and aerospace contractors. This monograph is the final report on that effort and discusses the history, theory, and applications of the method in some detail.
Vibration analysis using digital correlation
NASA Technical Reports Server (NTRS)
Gilbert, John A.; Lehner, David L.; Dudderar, T. Dixon; Matthys, Donald R.
1988-01-01
This paper demonstrates the use of a computer-based optical method for locating the positions of nodes and antinodes in vibrating members. Structured light patterns are projected at an angle onto the vibrating surface using a 35 mm slide projector. The vibrating surface and the projected images are captured in a time averaged photograph which is subsequently digitized. The inherent fringe patterns are filtered to determine amplitudes of vibration, and computer programs are used to compare the time averaged images to images recorded prior to excitation to locate nodes and antinodes. Some of the influences of pattern regularity on digital correlation are demonstrated, and a speckle-based method for determining the mode shapes and the amplitudes of vibration with variable sensitivity is suggested.
Semiclassical nonlinear response functions for coupled anharmonic vibrations
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.
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.
Structured-Light Sensor Using Two Laser Stripes for 3D Reconstruction without Vibrations
Usamentiaga, Rubén; Molleda, Julio; Garcia, Daniel F.
2014-01-01
3D reconstruction based on laser light projection is a well-known method that generally provides accurate results. However, when this method is used for inspection in uncontrolled environments, it is greatly affected by vibrations. This paper presents a structured-light sensor based on two laser stripes that provides a 3D reconstruction without vibrations. Using more than one laser stripe provides redundant information than is used to compensate for the vibrations. This work also proposes an accurate calibration process for the sensor based on standard calibration plates. A series of experiments are performed to evaluate the proposed method using a mechanical device that simulates vibrations. Results show excellent performance, with very good accuracy. PMID:25347586
Vibrational-translational relaxation in liquid chloroform
NASA Astrophysics Data System (ADS)
Takagi, K.; Choi, P.-K.; Negishi, K.
1981-01-01
Ultrasonic measurements were made in liquid chloroform over the frequency range from 3 MHz to 5 GHz by means of three experimental techniques, pulse-echo overlap, high-resolution Bragg reflection, and Brillouin scattering. The observed velocity dispersion revealed two relaxation processes, one at 650 MHz and the other at 5.1 GHz at 20 °C. They are interpreted in terms of vibrational-translational relaxation. Quantitative analysis of specific heat shows the lowest (261 cm-1) and the second lowest (366 cm-1) fundamental vibrational modes should have a common relaxation time at 50 ps and the group of all above the third mode (667 cm-1) at 290 ps. The present results are combined with recent data obtained by Laubereau et al. with the picosecond spectroscopy technique; a diagram illustrating V-T and V-V energy transfer is presented. A brief comment is given also on V-T and V-V processes in dichloromethane.
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...
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...
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...
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...
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...
Dependence of the N2 vibrational potential on density
NASA Astrophysics Data System (ADS)
Engelke, Ray
1988-02-01
Recently, part of the vibrational spectrum of the ground electronic (X 1∑+g) state of condensed phase N2, shocked to high density, has been measured by Schmidt, Moore, and Shaw. Densities (ρ) of nearly three times the ambient liquid value were obtained in the shock wave experiments. Due to the high temperatures achieved behind the shock waves, up to six vibrational levels of N2 were observed. These vibrational spectra show clear frequency shifts from their ambient condition values. Here, these experimental spectra are used to infer changes in the vibrational potential of N2 due to the high density environment. The vibrational portion of the Rydberg-Klein-Rees (RKR) method is used to do this. We find that, in the range of densities studied, the energies [E(n;ρ)] of the first five vibrational transitions of N2 can be accurately represented by E(n;ρ)=ωe(ρ)(n+ 1/2 )-ωexe(n+ 1/2 )2, where ωe(ρ)=ω0e+A[1-(ρ0/ρ)1/3] and ωexe is a constant which is independent of the thermodynamic state of the environment; here, ω0e and A are fitting constants and ρ0 and ρ are the ambient (liquid) and shocked densities of N2. Given E(n;ρ), one can obtain the classical turning point difference, r12, of the N2 potential as a function of n and ρ by using the RKR procedure. It is found that at the highest shock density observed (2.13 g/cm3), the relative change in r12 from the ambient condition values is about -1% for the first six vibrational levels.
Dynamic Loads Generation for Multi-Point Vibration Excitation Problems
NASA Technical Reports Server (NTRS)
Shen, Lawrence
2011-01-01
A random-force method has been developed to predict dynamic loads produced by rocket-engine random vibrations for new rocket-engine designs. The method develops random forces at multiple excitation points based on random vibration environments scaled from accelerometer data obtained during hot-fire tests of existing rocket engines. This random-force method applies random forces to the model and creates expected dynamic response in a manner that simulates the way the operating engine applies self-generated random vibration forces (random pressure acting on an area) with the resulting responses that we measure with accelerometers. This innovation includes the methodology (implementation sequence), the computer code, two methods to generate the random-force vibration spectra, and two methods to reduce some of the inherent conservatism in the dynamic loads. This methodology would be implemented to generate the random-force spectra at excitation nodes without requiring the use of artificial boundary conditions in a finite element model. More accurate random dynamic loads than those predicted by current industry methods can then be generated using the random force spectra. The scaling method used to develop the initial power spectral density (PSD) environments for deriving the random forces for the rocket engine case is based on the Barrett Criteria developed at Marshall Space Flight Center in 1963. This invention approach can be applied in the aerospace, automotive, and other industries to obtain reliable dynamic loads and responses from a finite element model for any structure subject to multipoint random vibration excitations.
Accurate Development of Thermal Neutron Scattering Cross Section Libraries
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.
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.
Fundamental base closure environmental principles
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.
Fundamental reaction pathways during coprocessing
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.
Astronomical reach of fundamental physics.
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
Holographic viscosity of fundamental matter.
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
[INFORMATION, A FUNDAMENTAL PATIENT RIGHT?].
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).
Fundamental studies of polymer filtration
Smith, B.F.; Lu, M.T.; Robison, T.W.; Rogers, Y.C.; Wilson, K.V.
1998-12-31
This is the final report of a one-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The objectives of this project were (1) to develop an enhanced fundamental understanding of the coordination chemistry of hazardous-metal-ion complexation with water-soluble metal-binding polymers, and (2) to exploit this knowledge to develop improved separations for analytical methods, metals processing, and waste treatment. We investigated features of water-soluble metal-binding polymers that affect their binding constants and selectivity for selected transition metal ions. We evaluated backbone polymers using light scattering and ultrafiltration techniques to determine the effect of pH and ionic strength on the molecular volume of the polymers. The backbone polymers were incrementally functionalized with a metal-binding ligand. A procedure and analytical method to determine the absolute level of functionalization was developed and the results correlated with the elemental analysis, viscosity, and molecular size.
Astronomical reach of fundamental physics.
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.
Astronomical reach of fundamental physics
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
Cognition is … Fundamentally Cultural
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
Fundamental issues in questionnaire design.
Murray, P
1999-07-01
The questionnaire is probably the most common form of data collection tool used in nursing research. There is a misconception that anyone with a clear grasp of English and a modicum of common sense can design an effective questionnaire. Contrary to such common belief, this article will demonstrate that questionnaire design is a complex and time consuming process, but a necessary labour to ensure valid and reliable data is collected. In addition, meticulous construction is more likely to yield data that can be utilized in the pursuit of objective, quantitative and generalizable truths, upon which practice and policy decisions can be formulated. This article examines a myriad of fundamental issues surrounding questionnaire design, which encompass question wording, question order, presentation, administration and data collection, amongst other issues.
Fundamentals of air quality systems
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.
Rare Isotopes and Fundamental Symmetries
NASA Astrophysics Data System (ADS)
Brown, B. Alex; Engel, Jonathan; Haxton, Wick; Ramsey-Musolf, Michael; Romalis, Michael; Savard, Guy
2009-01-01
Experiments searching for new interactions in nuclear beta decay / Klaus P. Jungmann -- The beta-neutrino correlation in sodium-21 and other nuclei / P. A. Vetter ... [et al.] -- Nuclear structure and fundamental symmetries/ B. Alex Brown -- Schiff moments and nuclear structure / J. Engel -- Superallowed nuclear beta decay: recent results and their impact on V[symbol] / J. C. Hardy and I. S. Towner -- New calculation of the isospin-symmetry breaking correlation to superallowed Fermi beta decay / I. S. Towner and J. C. Hardy -- Precise measurement of the [symbol]H to [symbol]He mass difference / D. E. Pinegar ... [et al.] -- Limits on scalar currents from the 0+ to 0+ decay of [symbol]Ar and isospin breaking in [symbol]Cl and [symbol]Cl / A. Garcia -- Nuclear constraints on the weak nucleon-nucleon interaction / W. C. Haxton -- Atomic PNC theory: current status and future prospects / M. S. Safronova -- Parity-violating nucleon-nucleon interactions: what can we learn from nuclear anapole moments? / B. Desplanques -- Proposed experiment for the measurement of the anapole moment in francium / A. Perez Galvan ... [et al.] -- The Radon-EDM experiment / Tim Chupp for the Radon-EDM collaboration -- The lead radius Eexperiment (PREX) and parity violating measurements of neutron densities / C. J. Horowitz -- Nuclear structure aspects of Schiff moment and search for collective enhancements / Naftali Auerbach and Vladimir Zelevinsky -- The interpretation of atomic electric dipole moments: Schiff theorem and its corrections / C. -P. Liu -- T-violation and the search for a permanent electric dipole moment of the mercury atom / M. D. Swallows ... [et al.] -- The new concept for FRIB and its potential for fundamental interactions studies / Guy Savard -- Collinear laser spectroscopy and polarized exotic nuclei at NSCL / K. Minamisono -- Environmental dependence of masses and coupling constants / M. Pospelov.
Fundamental enabling issues in nanotechnology :
Floro, Jerrold Anthony; Foiles, Stephen Martin; Hearne, Sean Joseph; Hoyt, Jeffrey John; Seel, Steven Craig; Webb, Edmund Blackburn,; Morales, Alfredo Martin; Zimmerman, Jonathan A.
2007-10-01
To effectively integrate nanotechnology into functional devices, fundamental aspects of material behavior at the nanometer scale must be understood. Stresses generated during thin film growth strongly influence component lifetime and performance; stress has also been proposed as a mechanism for stabilizing supported nanoscale structures. Yet the intrinsic connections between the evolving morphology of supported nanostructures and stress generation are still a matter of debate. This report presents results from a combined experiment and modeling approach to study stress evolution during thin film growth. Fully atomistic simulations are presented predicting stress generation mechanisms and magnitudes during all growth stages, from island nucleation to coalescence and film thickening. Simulations are validated by electrodeposition growth experiments, which establish the dependence of microstructure and growth stresses on process conditions and deposition geometry. Sandia is one of the few facilities with the resources to combine experiments and modeling/theory in this close a fashion. Experiments predicted an ongoing coalescence process that generates signficant tensile stress. Data from deposition experiments also supports the existence of a kinetically limited compressive stress generation mechanism. Atomistic simulations explored island coalescence and deposition onto surfaces intersected by grain boundary structures to permit investigation of stress evolution during later growth stages, e.g. continual island coalescence and adatom incorporation into grain boundaries. The predictive capabilities of simulation permit direct determination of fundamental processes active in stress generation at the nanometer scale while connecting those processes, via new theory, to continuum models for much larger island and film structures. Our combined experiment and simulation results reveal the necessary materials science to tailor stress, and therefore performance, in
Gough, Colin E
2012-05-01
The modal frequencies and bending mode shapes of a freely supported tapered violin bow are investigated by finite element analysis and direct measurement, with and without tensioned bow hair. Such computations are used with analytic models to model the admittance presented to the stretched bow hairs at the ends of the bow and to the string at the point of contact with the bow. Finite element computations are also used to demonstrate the influence of the lowest stick mode vibrations on the low frequency bouncing modes, when the hand-held bow is pressed against the string. The possible influence of the dynamic stick modes on the sound of the bowed instrument is briefly discussed. PMID:22559386
Structural Acoustics and Vibrations
NASA Astrophysics Data System (ADS)
Chaigne, Antoine
This
Gough, Colin E
2012-05-01
The modal frequencies and bending mode shapes of a freely supported tapered violin bow are investigated by finite element analysis and direct measurement, with and without tensioned bow hair. Such computations are used with analytic models to model the admittance presented to the stretched bow hairs at the ends of the bow and to the string at the point of contact with the bow. Finite element computations are also used to demonstrate the influence of the lowest stick mode vibrations on the low frequency bouncing modes, when the hand-held bow is pressed against the string. The possible influence of the dynamic stick modes on the sound of the bowed instrument is briefly discussed.
Analysis of Vibrational Harmonic Response for Printing Double-Sheet Detecting System via ANSYS
NASA Astrophysics Data System (ADS)
Guo, Qiang; Cai, Ji-Fei; Wang, Yan; Zhang, Yang
In order to explore the influence of the harmonic response of system vibration upon the stability of the double-sheet detector system, the mathematical model of vibrational system is established via the mechanical dynamic theory. Vibrational system of double-sheet detector is studied by theoretical modeling, and the dynamic simulation to obtain the amplitude/phase frequency response curve of the system based on ANSYS is completed to make a comparison with the theoretical results. It is shown that the theoretical value is basically consistent with that calculated through ANSYS. Conclusion vibrational characteristics of double-sheet detection system is obtained quickly and accurately, and propound solving measures by some crucial factors, such as the harmonic load, mass and stiffness, which will affect the vibration of the system, contribute to the finite element method is applied to the complex multiple-degree-of-freedom system.
Temperature and vibrational distribution function in high-pressure diatomic gas mixture
NASA Astrophysics Data System (ADS)
Lou, Guofeng; Lempert, Walter R; Adamovich, Igor V; Rich, William J
2009-03-01
Temperatures and vibrational populations are investigated experimentally and numerically in a CO-N2-O2 gas mixture. By spatially resolved Raman Q-branch spectra measurement, the strong vibrational excitation was observed in the gas mixtures at a high gas pressure. Numerical calculation, which incorporates both major processes of molecular energy transfer and diffusion of vibrationally excited species across the spatially nonuniform excitation region, provides indepth perception of vibrational kinetics of these diatomic molecular gas mixtures and is verified by the experimental data. The results demonstrate that strong vibrational nonequilibrium for all diatomic species can be sustained by the optical pumping method with a focused CO laser in a relatively cold (300-400 K) molecular gas mixture up to one atmospheric pressure. However, the results also demand further investigations on determining accurate rates of the V-V exchange gas mixture such as for N2-O2.
Vibrational effects on surface energies and band gaps in hexagonal and cubic ice
NASA Astrophysics Data System (ADS)
Engel, Edgar A.; Monserrat, Bartomeu; Needs, Richard J.
2016-07-01
Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range from -1.2 eV for the cubic ice basal surface up to -1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.
A global ab initio potential for HCN/HNC, exact vibrational energies, and comparison to experiment
NASA Technical Reports Server (NTRS)
Bentley, Joseph A.; Bowman, Joel M.; Gazdy, Bela; Lee, Timothy J.; Dateo, Christopher E.
1992-01-01
An ab initio (i.e., from first principles) calculation of vibrational energies of HCN and HNC is reported. The vibrational calculations were done with a new potential derived from a fit to 1124 ab initio electronic energies which were calculated using the highly accurate CCSD(T) coupled-cluster method in conjunction with a large atomic natural orbital basis set. The properties of this potential are presented, and the vibrational calculations are compared to experiment for 54 vibrational transitions, 39 of which are for zero total angular momentum, J = 0, and 15 of which are for J = 1. The level of agreement with experiment is unprecedented for a triatomic with two nonhydrogen atoms, and demonstrates the capability of the latest computational methods to give reliable predictions on a strongly bound triatomic molecule at very high levels of vibrational excitation.
NASA Astrophysics Data System (ADS)
Epa, V. C.; Thorson, W. R.
1990-09-01
This paper concludes a theoretical study of vibrational dynamics in the bifluoride ion FHF-, which exhibits strongly anharmonic and coupled motions. Two previous papers have described an extended model potential surface for the system, developed a scheme for analysis based on a zero-order adiabatic separation of the proton bending and stretching motions (ν2,ν3) from the slower F-F symmetric-stretch motion (ν1), and presented results of accurate calculations of the adiabatic protonic eigenstates. Here the ν1 motion has been treated, in adiabatic approximation and also including nonadiabatic couplings in close-coupled calculations with up to three protonic states (channels). States of the system involving more than one quantum of protonic excitation (e.g., 2ν2, 2ν3 σg states; 3ν2, ν2+2ν3 πu states; ν3+2ν2, 3ν3 σu states) exhibit strong mixing at avoided crossings of protonic levels, and these effects are discussed in detail. Dipole matrix elements and relative intensities for vibrational transitions have been computed with an electronic dipole moment function based on ab initio calculations for an extended range of geometries. Frequencies, relative IR intensities and other properties of interest are compared with high resolution spectroscopic data for the gas-phase free ion and with the IR absorption spectra of KHF2(s) and NaHF2(s). Errors in the ab initio potential surface yield fundamental frequencies ν2 and ν3 100-250 cm-1 higher than those observed in either the free ion or the crystalline solids, but these differences are consistent and an unambiguous assignment of essentially all transitions in the IR spectrum of KHF2 is made. Calculated relative intensities for stretching mode (ν3, σu symmetry) transitions agree well with those observed in both KHF2 [e.g., bands (ν3+nν1), (ν3+2ν2), (3ν3), etc.] and the free ion (ν3,ν3+ν1). Calculated intensities for bending mode (ν2, πu symmetry) transitions agree well with experiment for the ν2
Suppression of rotary unbalance spin-up vibration using passive and semi-active vibration absorbers
NASA Astrophysics Data System (ADS)
Begg, Colin Duncan
-up rates. As the spin-up rate increases, differences grow progressively larger. At very high spin-up rates, the maximum vibration amplitude of the optimal system could be approximately three-quarters of that of the FRF-Shaping design. Piezoelectric absorbers with inductive-resistive shunts are evaluated to determine their viability for dual passive absorber applications. Experimental investigations are conducted to validate general findings from the model-based simulation study of dual absorbers. The physical structures of the mechanical and piezoelectric absorber systems are found to be fundamentally different. However, despite more complex basic parameter definitions and a less straightforward design process, the piezoelectric absorbers are found to provide vibration suppression comparable to that of the mechanical absorbers. Finally, semi-active, variable stiffness control of a single DVA is examined. An existing open-loop control scheme (Walsh and Lamancusa, 1992) prescribes a multiple-stepped, optimal absorber stiffness profile. The optimal stiffness profile is determined using model-based simulation and a multivariable feasible direction search. The complexity of the scheme and the associated computation cost prompted a search for a simpler control method. From insights gained in the parametric study of the dual passive absorbers in this thesis, a new, single variable stiffness control law is developed. This law, which requires the definition of only a single variable and a simple numerical line search to determine the optimal parameter, is found to be highly effective across a broad range of spin-up rates. The reduced computational effort and simplification of implementation make the new scheme an attractive alternative for suppressing spin-up vibration with semi-active DVA control.
Vibration budget for observatory equipment
NASA Astrophysics Data System (ADS)
MacMartin, Douglas G.; Thompson, Hugh
2015-07-01
Vibration from equipment mounted on the telescope and in summit support buildings has been a source of performance degradation at existing astronomical observatories, particularly for adaptive optics performance. Rather than relying only on best practices to minimize vibration, we present here a vibration budget that specifies allowable force levels from each source of vibration in the observatory (e.g., pumps, chillers, cryocoolers, etc.). This design tool helps ensure that the total optical performance degradation due to vibration is less than the corresponding error budget allocation and is also useful in design trade-offs, specifying isolation requirements for equipment, and tightening or widening individual equipment vibration specifications as necessary. The vibration budget relies on model-based analysis of the optical consequences that result from forces applied at different locations and frequencies, including both image jitter and primary mirror segment motion. We develop this tool here for the Thirty Meter Telescope but hope that this approach will be broadly useful to other observatories, not only in the design phase, but for verification and operations as well.
Fundamental principles of diaphragm meters
Thomson, J.
1995-12-01
A diaphragm meter is a positive displacement instrument which is used to measure the volume of gas that passes through it. This is accomplished through the known volume that is displaced for each stroke of the diaphragm. The diaphragm also provides the seal between the measuring chambers of the device. As such the diaphragm meter has proven to be an accurate and reliable means of measurement of gas for many years. This is especially true at low flow rates because of its positive displacement characteristics. This paper includes a brief history of diaphragm meters, an explanation of the operation of the diaphragm meter, a basic review of the function and design of the positive displacement meter, discusses meter ratings and capacity, and introduces temperature compensation.
Tissue vibration in prolonged running.
Friesenbichler, Bernd; Stirling, Lisa M; Federolf, Peter; Nigg, Benno M
2011-01-01
The impact force in heel-toe running initiates vibrations of soft-tissue compartments of the leg that are heavily dampened by muscle activity. This study investigated if the damping and frequency of these soft-tissue vibrations are affected by fatigue, which was categorized by the time into an exhaustive exercise. The hypotheses were tested that (H1) the vibration intensity of the triceps surae increases with increasing fatigue and (H2) the vibration frequency of the triceps surae decreases with increasing fatigue. Tissue vibrations of the triceps surae were measured with tri-axial accelerometers in 10 subjects during a run towards exhaustion. The frequency content was quantified with power spectra and wavelet analysis. Maxima of local vibration intensities were compared between the non-fatigued and fatigued states of all subjects. In axial (i.e. parallel to the tibia) and medio-lateral direction, most local maxima increased with fatigue (supporting the first hypothesis). In anterior-posterior direction no systematic changes were found. Vibration frequency was minimally affected by fatigue and frequency changes did not occur systematically, which requires the rejection of the second hypothesis. Relative to heel-strike, the maximum vibration intensity occurred significantly later in the fatigued condition in all three directions. With fatigue, the soft tissue of the triceps surae oscillated for an extended duration at increased vibration magnitudes, possibly due to the effects of fatigue on type II muscle fibers. Thus, the protective mechanism of muscle tuning seems to be reduced in a fatigued muscle and the risk of potential harm to the tissue may increase. PMID:20846656
Fundamentals and Techniques of Nonimaging
O'Gallagher, J. J.; Winston, R.
2003-07-10
This is the final report describing a long term basic research program in nonimaging optics that has led to major advances in important areas, including solar energy, fiber optics, illumination techniques, light detectors, and a great many other applications. The term ''nonimaging optics'' refers to the optics of extended sources in systems for which image forming is not important, but effective and efficient collection, concentration, transport, and distribution of light energy is. Although some of the most widely known developments of the early concepts have been in the field of solar energy, a broad variety of other uses have emerged. Most important, under the auspices of this program in fundamental research in nonimaging optics established at the University of Chicago with support from the Office of Basic Energy Sciences at the Department of Energy, the field has become very dynamic, with new ideas and concepts continuing to develop, while applications of the early concepts continue to be pursued. While the subject began as part of classical geometrical optics, it has been extended subsequently to the wave optics domain. Particularly relevant to potential new research directions are recent developments in the formalism of statistical and wave optics, which may be important in understanding energy transport on the nanoscale. Nonimaging optics permits the design of optical systems that achieve the maximum possible concentration allowed by physical conservation laws. The earliest designs were constructed by optimizing the collection of the extreme rays from a source to the desired target: the so-called ''edge-ray'' principle. Later, new concentrator types were generated by placing reflectors along the flow lines of the ''vector flux'' emanating from lambertian emitters in various geometries. A few years ago, a new development occurred with the discovery that making the design edge-ray a functional of some other system parameter permits the construction of whole
Microgravity Active Vibration Isolation System on Parabolic Flights
NASA Astrophysics Data System (ADS)
Dong, Wenbo; Pletser, Vladimir; Yang, Yang
2016-07-01
The Microgravity Active Vibration Isolation System (MAIS) aims at reducing on-orbit vibrations, providing a better controlled lower gravity environment for microgravity physical science experiments. The MAIS will be launched on Tianzhou-1, the first cargo ship of the China Manned Space Program. The principle of the MAIS is to suspend with electro-magnetic actuators a scientific payload, isolating it from the vibrating stator. The MAIS's vibration isolation capability is frequency-dependent and a decrease of vibration of about 40dB can be attained. The MAIS can accommodate 20kg of scientific payload or sample unit, and provide 30W of power and 1Mbps of data transmission. The MAIS is developed to support microgravity scientific experiments on manned platforms in low earth orbit, in order to meet the scientific requirements for fluid physics, materials science, and fundamental physics investigations, which usually need a very quiet environment, increasing their chances of success and their scientific outcomes. The results of scientific experiments and technology tests obtained with the MAIS will be used to improve future space based research. As the suspension force acting on the payload is very small, the MAIS can only be operative and tested in a weightless environment. The 'Deutsches Zentrum für Luft- und Raumfahrt e.V.' (DLR, German Aerospace Centre) granted a flight opportunity to the MAIS experiment to be tested during its 27th parabolic flight campaign of September 2015 performed on the A310 ZERO-G aircraft managed by the French company Novespace, a subsidiary of the 'Centre National d'Etudes Spatiales' (CNES, French Space Agency). The experiment results confirmed that the 6 degrees of freedom motion control technique was effective, and that the vibration isolation performance fulfilled perfectly the expectations based on theoretical analyses and simulations. This paper will present the design of the MAIS and the experiment results obtained during the
Active Piezoelectric Vibration Control of Subscale Composite Fan Blades
NASA Technical Reports Server (NTRS)
Duffy, Kirsten P.; Choi, Benjamin B.; Provenza, Andrew J.; Min, James B.; Kray, Nicholas
2012-01-01
As part of the Fundamental Aeronautics program, researchers at NASA Glenn Research Center (GRC) are investigating new technologies supporting the development of lighter, quieter, and more efficient fans for turbomachinery applications. High performance fan blades designed to achieve such goals will be subjected to higher levels of aerodynamic excitations which could lead to more serious and complex vibration problems. Piezoelectric materials have been proposed as a means of decreasing engine blade vibration either through a passive damping scheme, or as part of an active vibration control system. For polymer matrix fiber composite blades, the piezoelectric elements could be embedded within the blade material, protecting the brittle piezoceramic material from the airflow and from debris. To investigate this idea, spin testing was performed on two General Electric Aviation (GE) subscale composite fan blades in the NASA GRC Dynamic Spin Rig Facility. The first bending mode (1B) was targeted for vibration control. Because these subscale blades are very thin, the piezoelectric material was surface-mounted on the blades. Three thin piezoelectric patches were applied to each blade two actuator patches and one small sensor patch. These flexible macro-fiber-composite patches were placed in a location of high resonant strain for the 1B mode. The blades were tested up to 5000 rpm, with patches used as sensors, as excitation for the blade, and as part of open- and closed-loop vibration control. Results show that with a single actuator patch, active vibration control causes the damping ratio to increase from a baseline of 0.3% critical damping to about 1.0% damping at 0 RPM. As the rotor speed approaches 5000 RPM, the actively controlled blade damping ratio decreases to about 0.5% damping. This occurs primarily because of centrifugal blade stiffening, and can be observed by the decrease in the generalized electromechanical coupling with rotor speed.
Do goldfish miss the fundamental?
NASA Astrophysics Data System (ADS)
Fay, Richard R.
2003-10-01
The perception of harmonic complexes was studied in goldfish using classical respiratory conditioning and a stimulus generalization paradigm. Groups of animals were initially conditioned to several harmonic complexes with a fundamental frequency (f0) of 100 Hz. ln some cases the f0 component was present, and in other cases, the f0 component was absent. After conditioning, animals were tested for generalization to novel harmonic complexes having different f0's, some with f0 present and some with f0 absent. Generalization gradients always peaked at 100 Hz, indicating that the pitch value of the conditioning complexes was consistent with the f0, whether or not f0 was present in the conditioning or test complexes. Thus, goldfish do not miss the fundmental with respect to a pitch-like perceptual dimension. However, generalization gradients tended to have different skirt slopes for the f0-present and f0-absent conditioning and test stimuli. This suggests that goldfish distinguish between f0 present/absent stimuli, probably on the basis of a timbre-like perceptual dimension. These and other results demonstrate that goldfish respond to complex sounds as if they possessed perceptual dimensions similar to pitch and timbre as defined for human and other vertebrate listeners. [Work supported by NIH/NIDCD.
Levitated Optomechanics for Fundamental Physics
NASA Astrophysics Data System (ADS)
Rashid, Muddassar; Bateman, James; Vovrosh, Jamie; Hempston, David; Ulbricht, Hendrik
2015-05-01
Optomechanics with levitated nano- and microparticles is believed to form a platform for testing fundamental principles of quantum physics, as well as find applications in sensing. We will report on a new scheme to trap nanoparticles, which is based on a parabolic mirror with a numerical aperture of 1. Combined with achromatic focussing, the setup is a cheap and readily straightforward solution to trapping nanoparticles for further study. Here, we report on the latest progress made in experimentation with levitated nanoparticles; these include the trapping of 100 nm nanodiamonds (with NV-centres) down to 1 mbar as well as the trapping of 50 nm Silica spheres down to 10?4 mbar without any form of feedback cooling. We will also report on the progress to implement feedback stabilisation of the centre of mass motion of the trapped particle using digital electronics. Finally, we argue that such a stabilised particle trap can be the particle source for a nanoparticle matterwave interferometer. We will present our Talbot interferometer scheme, which holds promise to test the quantum superposition principle in the new mass range of 106 amu. EPSRC, John Templeton Foundation.
Fluorescence lifetimes: fundamentals and interpretations.
Noomnarm, Ulai; Clegg, Robert M
2009-01-01
Fluorescence measurements have been an established mainstay of photosynthesis experiments for many decades. Because in the photosynthesis literature the basics of excited states and their fates are not usually described, we have presented here an easily understandable text for biology students in the style of a chapter in a text book. In this review we give an educational overview of fundamental physical principles of fluorescence, with emphasis on the temporal response of emission. Escape from the excited state of a molecule is a dynamic event, and the fluorescence emission is in direct kinetic competition with several other pathways of de-excitation. It is essentially through a kinetic competition between all the pathways of de-excitation that we gain information about the fluorescent sample on the molecular scale. A simple probability allegory is presented that illustrates the basic ideas that are important for understanding and interpreting most fluorescence experiments. We also briefly point out challenges that confront the experimenter when interpreting time-resolved fluorescence responses.
Fundamental studies of fusion plasmas
Aamodt, R.E.; Catto, P.J.; D'Ippolito, D.A.; Myra, J.R.; Russell, D.A.
1992-05-26
The major portion of this program is devoted to critical ICH phenomena. The topics include edge physics, fast wave propagation, ICH induced high frequency instabilities, and a preliminary antenna design for Ignitor. This research was strongly coordinated with the world's experimental and design teams at JET, Culham, ORNL, and Ignitor. The results have been widely publicized at both general scientific meetings and topical workshops including the speciality workshop on ICRF design and physics sponsored by Lodestar in April 1992. The combination of theory, empirical modeling, and engineering design in this program makes this research particularly important for the design of future devices and for the understanding and performance projections of present tokamak devices. Additionally, the development of a diagnostic of runaway electrons on TEXT has proven particularly useful for the fundamental understanding of energetic electron confinement. This work has led to a better quantitative basis for quasilinear theory and the role of magnetic vs. electrostatic field fluctuations on electron transport. An APS invited talk was given on this subject and collaboration with PPPL personnel was also initiated. Ongoing research on these topics will continue for the remainder fo the contract period and the strong collaborations are expected to continue, enhancing both the relevance of the work and its immediate impact on areas needing critical understanding.
Ulenikov, O. N.; Bekhtereva, E. S.; Albert, S.; Bauerecker, S.; Niederer, H. M.; Quack, M.
2014-12-21
We have recorded the complete infrared spectrum of methane {sup 12}CH{sub 4} and its second most abundant isotopomer {sup 13}CH{sub 4} extending from the fundamental range starting at 1000 cm{sup −1} up to the overtone region near 12 000 cm{sup −1} in the near infrared at the limit towards the visible range, at temperatures of about 80 K and also at 298 K with Doppler limited resolution in the gas phase by means of interferometric Fourier transform spectroscopy using the Bruker IFS 125 HR prototype (ZP 2001) of the ETH Zürich laboratory. This provides the so far most complete data set on methane spectra in this range at high resolution. In the present work we report in particular those results, where the partial rovibrational analysis allows for the direct assignment of pure (J = 0) vibrational levels including high excitation. These results substantially extend the accurate knowledge of vibrational band centers to higher energies and provide a benchmark for both the comparison with theoretical results on the one hand and atmospheric spectroscopy on the other hand. We also present a simple effective Hamiltonian analysis, which is discussed in terms of vibrational level assignments and {sup 13}C isotope effects.
Code of Federal Regulations, 2014 CFR
2014-01-01
... 14 Aeronautics and Space 1 2014-01-01 2014-01-01 false Vibration. 33.33 Section 33.33 Aeronautics... STANDARDS: AIRCRAFT ENGINES Design and Construction; Reciprocating Aircraft Engines § 33.33 Vibration. The... vibration and without imparting excessive vibration forces to the aircraft structure....
Code of Federal Regulations, 2012 CFR
2012-01-01
... 14 Aeronautics and Space 1 2012-01-01 2012-01-01 false Vibration. 33.33 Section 33.33 Aeronautics... STANDARDS: AIRCRAFT ENGINES Design and Construction; Reciprocating Aircraft Engines § 33.33 Vibration. The... vibration and without imparting excessive vibration forces to the aircraft structure....
Code of Federal Regulations, 2012 CFR
2012-01-01
... 14 Aeronautics and Space 1 2012-01-01 2012-01-01 false Vibration. 33.63 Section 33.63 Aeronautics... STANDARDS: AIRCRAFT ENGINES Design and Construction; Turbine Aircraft Engines § 33.63 Vibration. Each engine... because of vibration and without imparting excessive vibration forces to the aircraft structure....
49 CFR 178.819 - Vibration test.
Code of Federal Regulations, 2010 CFR
2010-10-01
... 49 Transportation 2 2010-10-01 2010-10-01 false Vibration test. 178.819 Section 178.819... Testing of IBCs § 178.819 Vibration test. (a) General. The vibration test must be conducted for the... vibration test. (b) Test method. (1) A sample IBC, selected at random, must be filled and closed as...
Code of Federal Regulations, 2013 CFR
2013-01-01
... 14 Aeronautics and Space 1 2013-01-01 2013-01-01 false Vibration. 33.63 Section 33.63 Aeronautics... STANDARDS: AIRCRAFT ENGINES Design and Construction; Turbine Aircraft Engines § 33.63 Vibration. Each engine... because of vibration and without imparting excessive vibration forces to the aircraft structure....
Code of Federal Regulations, 2011 CFR
2011-01-01
... 14 Aeronautics and Space 1 2011-01-01 2011-01-01 false Vibration. 33.33 Section 33.33 Aeronautics... STANDARDS: AIRCRAFT ENGINES Design and Construction; Reciprocating Aircraft Engines § 33.33 Vibration. The... vibration and without imparting excessive vibration forces to the aircraft structure....
Code of Federal Regulations, 2013 CFR
2013-01-01
... 14 Aeronautics and Space 1 2013-01-01 2013-01-01 false Vibration. 33.33 Section 33.33 Aeronautics... STANDARDS: AIRCRAFT ENGINES Design and Construction; Reciprocating Aircraft Engines § 33.33 Vibration. The... vibration and without imparting excessive vibration forces to the aircraft structure....
14 CFR 33.83 - Vibration test.
Code of Federal Regulations, 2012 CFR
2012-01-01
... 14 Aeronautics and Space 1 2012-01-01 2012-01-01 false Vibration test. 33.83 Section 33.83... STANDARDS: AIRCRAFT ENGINES Block Tests; Turbine Aircraft Engines § 33.83 Vibration test. (a) Each engine must undergo vibration surveys to establish that the vibration characteristics of those components...
Code of Federal Regulations, 2011 CFR
2011-01-01
... 14 Aeronautics and Space 1 2011-01-01 2011-01-01 false Vibration. 33.63 Section 33.63 Aeronautics... STANDARDS: AIRCRAFT ENGINES Design and Construction; Turbine Aircraft Engines § 33.63 Vibration. Each engine... because of vibration and without imparting excessive vibration forces to the aircraft structure....
49 CFR 178.819 - Vibration test.
Code of Federal Regulations, 2012 CFR
2012-10-01
... 49 Transportation 3 2012-10-01 2012-10-01 false Vibration test. 178.819 Section 178.819... Vibration test. (a) General. The vibration test must be conducted for the qualification of all rigid IBC design types. Flexible IBC design types must be capable of withstanding the vibration test. (b)...
Code of Federal Regulations, 2010 CFR
2010-01-01
... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Vibration. 33.33 Section 33.33 Aeronautics... STANDARDS: AIRCRAFT ENGINES Design and Construction; Reciprocating Aircraft Engines § 33.33 Vibration. The... vibration and without imparting excessive vibration forces to the aircraft structure....
Code of Federal Regulations, 2014 CFR
2014-01-01
... 14 Aeronautics and Space 1 2014-01-01 2014-01-01 false Vibration. 33.63 Section 33.63 Aeronautics... STANDARDS: AIRCRAFT ENGINES Design and Construction; Turbine Aircraft Engines § 33.63 Vibration. Each engine... because of vibration and without imparting excessive vibration forces to the aircraft structure....
14 CFR 33.83 - Vibration test.
Code of Federal Regulations, 2011 CFR
2011-01-01
... 14 Aeronautics and Space 1 2011-01-01 2011-01-01 false Vibration test. 33.83 Section 33.83... STANDARDS: AIRCRAFT ENGINES Block Tests; Turbine Aircraft Engines § 33.83 Vibration test. (a) Each engine must undergo vibration surveys to establish that the vibration characteristics of those components...
Code of Federal Regulations, 2010 CFR
2010-01-01
... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Vibration. 33.63 Section 33.63 Aeronautics... STANDARDS: AIRCRAFT ENGINES Design and Construction; Turbine Aircraft Engines § 33.63 Vibration. Each engine... because of vibration and without imparting excessive vibration forces to the aircraft structure....
49 CFR 178.819 - Vibration test.
Code of Federal Regulations, 2011 CFR
2011-10-01
... 49 Transportation 3 2011-10-01 2011-10-01 false Vibration test. 178.819 Section 178.819... Vibration test. (a) General. The vibration test must be conducted for the qualification of all rigid IBC design types. Flexible IBC design types must be capable of withstanding the vibration test. (b)...
49 CFR 178.819 - Vibration test.
Code of Federal Regulations, 2014 CFR
2014-10-01
... 49 Transportation 3 2014-10-01 2014-10-01 false Vibration test. 178.819 Section 178.819... Vibration test. (a) General. The vibration test must be conducted for the qualification of all rigid IBC design types. Flexible IBC design types must be capable of withstanding the vibration test. (b)...
49 CFR 178.819 - Vibration test.
Code of Federal Regulations, 2013 CFR
2013-10-01
... 49 Transportation 3 2013-10-01 2013-10-01 false Vibration test. 178.819 Section 178.819... Vibration test. (a) General. The vibration test must be conducted for the qualification of all rigid IBC design types. Flexible IBC design types must be capable of withstanding the vibration test. (b)...
On readout of vibrational qubits using quantum beats
Shyshlov, Dmytro; Babikov, Dmitri; Berrios, Eduardo; Gruebele, Martin
2014-12-14
Readout of the final states of qubits is a crucial step towards implementing quantum computation in experiment. Although not scalable to large numbers of qubits per molecule, computational studies show that molecular vibrations could provide a significant (factor 2–5 in the literature) increase in the number of qubits compared to two-level systems. In this theoretical work, we explore the process of readout from vibrational qubits in thiophosgene molecule, SCCl{sub 2}, using quantum beat oscillations. The quantum beats are measured by first exciting the superposition of the qubit-encoding vibrational states to the electronically excited readout state with variable time-delay pulses. The resulting oscillation of population of the readout state is then detected as a function of time delay. In principle, fitting the quantum beat signal by an analytical expression should allow extracting the values of probability amplitudes and the relative phases of the vibrational qubit states. However, we found that if this procedure is implemented using the standard analytic expression for quantum beats, a non-negligible phase error is obtained. We discuss the origin and properties of this phase error, and propose a new analytical expression to correct the phase error. The corrected expression fits the quantum beat signal very accurately, which may permit reading out the final state of vibrational qubits in experiments by combining the analytic fitting expression with numerical modelling of the readout process. The new expression is also useful as a simple model for fitting any quantum beat experiments where more accurate phase information is desired.
Vibrational spectroscopy of stichtite
NASA Astrophysics Data System (ADS)
Frost, Ray L.; Erickson, Kristy L.
2004-11-01
Raman spectroscopy complimented with infrared spectroscopy has been used to study the mineral stitchtite, a hydrotalcite of formula Mg 6Cr 2(CO 3)(OH) 16·4H 2O. Two bands are observed at 1087 and 1067 cm -1 with an intensity ratio of ˜2.5/1 and are attributed to the symmetric stretching vibrations of the carbonate anion. The observation of two bands is attributed to two species of carbonate in the interlayer, namely weakly hydrogen bonded and strongly hydrogen bonded. Two infrared bands are found at 1457 and 1381 cm -1 and are assigned to the antisymmetric stretching modes. These bands were not observed in the Raman spectrum. Two infrared bands are observed at 744 and 685 cm -1 and are assigned to the ν4 bending modes. Two Raman bands were observed at 539 and 531 cm -1 attributed to the ν2 bending modes. Importantly the band positions of the paragenically related hydrotalcites stitchtite, iowaite, pyroaurite and reevesite all of which contain the carbonate anion occur at different wavenumbers. Consequently, Raman spectroscopy can be used to distinguish these minerals, particularly in the field where many of these hydrotalcites occur simultaneously in ore zones.
Fundamental Mechanisms of Interface Roughness
Randall L. Headrick
2009-01-06
Publication quality results were obtained for several experiments and materials systems including: (i) Patterning and smoothening of sapphire surfaces by energetic Ar+ ions. Grazing Incidence Small Angle X-ray Scattering (GISAXS) experiments were performed in the system at the National Synchrotron Light Source (NSLS) X21 beamline. Ar+ ions in the energy range from 300 eV to 1000 eV were used to produce ripples on the surfaces of single-crystal sapphire. It was found that the ripple wavelength varies strongly with the angle of incidence of the ions, which increase significantly as the angle from normal is varied from 55° to 35°. A smooth region was found for ion incidence less than 35° away from normal incidence. In this region a strong smoothening mechanism with strength proportional to the second derivative of the height of the surface was found to be responsible for the effect. The discovery of this phase transition between stable and unstable regimes as the angle of incidence is varied has also stimulated new work by other groups in the field. (ii) Growth of Ge quantum dots on Si(100) and (111). We discovered the formation of quantum wires on 4° misoriented Si(111) using real-time GISAXS during the deposition of Ge. The results represent the first time-resolved GISAXS study of Ge quantum dot formation. (iii) Sputter deposition of amorphous thin films and multilayers composed of WSi2 and Si. Our in-situ GISAXS experiments reveal fundamental roughening and smoothing phenomena on surfaces during film deposition. The main results of this work is that the WSi2 layers actually become smoother during deposition due to the smoothening effect of energetic particles in the sputter deposition process.
Smart accelerometer. [vibration damage detection
NASA Technical Reports Server (NTRS)
Bozeman, Richard J., Jr. (Inventor)
1994-01-01
The invention discloses methods and apparatus for detecting vibrations from machines which indicate an impending malfunction for the purpose of preventing additional damage and allowing for an orderly shutdown or a change in mode of operation. The method and apparatus is especially suited for reliable operation in providing thruster control data concerning unstable vibration in an electrical environment which is typically noisy and in which unrecognized ground loops may exist.
Feasibility of coded vibration in a vibro-ultrasound system for tissue elasticity measurement.
Zhao, Jinxin; Wang, Yuanyuan; Yu, Jinhua; Li, Tianjie; Zheng, Yong-Ping
2016-07-01
The ability of various methods for elasticity measurement and imaging is hampered by the vibration amplitude on biological tissues. Based on the inference that coded excitation will improve the performance of the cross-correlation function of the tissue displacement waves, the idea of exerting encoded external vibration on tested samples for measuring its elasticity is proposed. It was implemented by integrating a programmable vibration generation function into a customized vibro-ultrasound system to generate Barker coded vibration for elasticity measurement. Experiments were conducted on silicone phantoms and porcine muscles. The results showed that coded excitation of the vibration enhanced the accuracy and robustness of the elasticity measurement especially in low signal-to-noise ratio scenarios. In the phantom study, the measured shear modulus values with coded vibration had an R(2 )= 0.993 linear correlation to that of referenced indentation, while for single-cycle pulse the R(2) decreased to 0.987. In porcine muscle study, the coded vibration also obtained a shear modulus value which is more accurate than the single-cycle pulse by 0.16 kPa and 0.33 kPa at two different depths. These results demonstrated the feasibility and potentiality of the coded vibration for enhancing the quality of elasticity measurement and imaging. PMID:27475130
Sensors and Sensory Processing for Airborne Vibrations in Silk Moths and Honeybees
Ai, Hiroyuki
2013-01-01
Insects use airborne vibrations caused by their own movements to control their behaviors and produce airborne vibrations to communicate with conspecific mates. In this review, I use two examples to introduce how insects use airborne vibrations to accurately control behavior or for communication. The first example is vibration-sensitive sensilla along the wing margin that stabilize wingbeat frequency. There are two specialized sensors along the wing margin for detecting the airborne vibration caused by wingbeats. The response properties of these sensors suggest that each sensor plays a different role in the control of wingbeats. The second example is Johnston's organ that contributes to regulating flying speed and perceiving vector information about food sources to hive-mates. There are parallel vibration processing pathways in the central nervous system related with these behaviors, flight and communication. Both examples indicate that the frequency of airborne vibration are filtered on the sensory level and that on the central nervous system level, the extracted vibration signals are integrated with other sensory signals for executing quick adaptive motor response. PMID:23877129
Minimization of the vibration energy of thin-plate structure
NASA Technical Reports Server (NTRS)
Inoue, Katsumi; Townsend, Dennis P.; Coy, John J.
1992-01-01
An optimization method is proposed to reduce the vibration of thin plate structures. The method is based on a finite element shell analysis, a modal analysis, and a structural optimization method. In the finite element analysis, a triangular shell element with 18 dof is used. In the optimization, the overall vibration energy of the structure is adopted as the objective function, and it is minimized at the given exciting frequency by varying the thickness of the elements. The technique of modal analysis is used to derive the sensitivity of the vibration energy with respect to the design variables. The sensitivity is represented by the sensitivities of both eigenvalues and eigenvectors. The optimum value is computed by the gradient projection method and a unidimensional search procedure under the constraint condition of constant weight. A computer code, based on the proposed method, is developed and is applied to design problems using a beam and a plate as test cases. It is confirmed that the vibration energy is reduced at the given exciting frequency. For the beam excited by a frequency slightly less than the fundamental natural frequency, the optimized shape is close to the beam of uniform strength.
A Prototype Actuator Concept for Membrane Boundary Vibration Control
NASA Technical Reports Server (NTRS)
Solter, Micah J.
2005-01-01
In conjunction with the research in ultra-lightweight deployable spacecraft and membrane structures is an underlying need for shape and vibration control. For thin film membrane structures, fundamental modes of vibration for the membrane can be excited through station keeping, attitude adjustments, orbital maneuvers, or contact with space junk or micrometeorites. In order to maintain structural integrity as well as surface shape contour, which may be essential for inflatable antennas, reflective surfaces, or solar sails; vibration damping is a necessary component. This paper discusses development of an actuator attached at the membrane boundary, containing two types of piezoelectric elements, which can be used to perform active control of vibration from the boundary of a membrane. The actuator is designed to control the membrane out-of-plane displacement and in-plane tension by varying the boundary conditions. Results from an initial experimental evaluation of the concept are presented with bench tests of the actuator alone, and with the actuator connected to a large membrane.
Vibration Challenges in the Design of NASA's Ares Launch Vehicles
NASA Technical Reports Server (NTRS)
Ryan, Stephen G.
2009-01-01
This paper focuses on the vibration challenges inherent in the design of NASA s Ares launch vehicles. A brief overview of the launch system architecture is provided to establish the context for the discussion. Following this is a general discussion of the design considerations and analytical disciplines that are affected by vibration. The first challenge discussed is that of coupling between the vehicle flight control system and fundamental vibrational modes of the vehicle. The potential destabilizing influence of the vibrational dynamics is described along with discussion of the typical methods employed to overcome this issue. Next is a general discussion of the process for developing the design loads for the primary structure. This includes quasi-steady loads and dynamic loads induced by the structural dynamic response. The two principal parts of this response are the gust induced responses of the lower frequency modes and the buffet induced responses of the higher frequency modes. Structural dynamic model validation will also be addressed. Following this, discussions of three somewhat unique topics of Pogo Instability, Solid Booster Thrust Oscillation, and Liquid Rocket Engine Turbopump Rotordynamic Stability and Response are presented.
Fundamental Principles of Proper Space Kinematics
NASA Astrophysics Data System (ADS)
Wade, Sean
It is desirable to understand the movement of both matter and energy in the universe based upon fundamental principles of space and time. Time dilation and length contraction are features of Special Relativity derived from the observed constancy of the speed of light. Quantum Mechanics asserts that motion in the universe is probabilistic and not deterministic. While the practicality of these dissimilar theories is well established through widespread application inconsistencies in their marriage persist, marring their utility, and preventing their full expression. After identifying an error in perspective the current theories are tested by modifying logical assumptions to eliminate paradoxical contradictions. Analysis of simultaneous frames of reference leads to a new formulation of space and time that predicts the motion of both kinds of particles. Proper Space is a real, three-dimensional space clocked by proper time that is undergoing a densification at the rate of c. Coordinate transformations to a familiar object space and a mathematical stationary space clarify the counterintuitive aspects of Special Relativity. These symmetries demonstrate that within the local universe stationary observers are a forbidden frame of reference; all is in motion. In lieu of Quantum Mechanics and Uncertainty the use of the imaginary number i is restricted for application to the labeling of mass as either material or immaterial. This material phase difference accounts for both the perceived constant velocity of light and its apparent statistical nature. The application of Proper Space Kinematics will advance more accurate representations of microscopic, oscopic, and cosmological processes and serve as a foundation for further study and reflection thereafter leading to greater insight.
Fundamental structures of dynamic social networks.
Sekara, Vedran; Stopczynski, Arkadiusz; Lehmann, Sune
2016-09-01
Social systems are in a constant state of flux, with dynamics spanning from minute-by-minute changes to patterns present on the timescale of years. Accurate models of social dynamics are important for understanding the spreading of influence or diseases, formation of friendships, and the productivity of teams. Although there has been much progress on understanding complex networks over the past decade, little is known about the regularities governing the microdynamics of social networks. Here, we explore the dynamic social network of a densely-connected population of ∼1,000 individuals and their interactions in the network of real-world person-to-person proximity measured via Bluetooth, as well as their telecommunication networks, online social media contacts, geolocation, and demographic data. These high-resolution data allow us to observe social groups directly, rendering community detection unnecessary. Starting from 5-min time slices, we uncover dynamic social structures expressed on multiple timescales. On the hourly timescale, we find that gatherings are fluid, with members coming and going, but organized via a stable core of individuals. Each core represents a social context. Cores exhibit a pattern of recurring meetings across weeks and months, each with varying degrees of regularity. Taken together, these findings provide a powerful simplification of the social network, where cores represent fundamental structures expressed with strong temporal and spatial regularity. Using this framework, we explore the complex interplay between social and geospatial behavior, documenting how the formation of cores is preceded by coordination behavior in the communication networks and demonstrating that social behavior can be predicted with high precision.
Fundamental structures of dynamic social networks
Sekara, Vedran; Stopczynski, Arkadiusz; Lehmann, Sune
2016-01-01
Social systems are in a constant state of flux, with dynamics spanning from minute-by-minute changes to patterns present on the timescale of years. Accurate models of social dynamics are important for understanding the spreading of influence or diseases, formation of friendships, and the productivity of teams. Although there has been much progress on understanding complex networks over the past decade, little is known about the regularities governing the microdynamics of social networks. Here, we explore the dynamic social network of a densely-connected population of ∼1,000 individuals and their interactions in the network of real-world person-to-person proximity measured via Bluetooth, as well as their telecommunication networks, online social media contacts, geolocation, and demographic data. These high-resolution data allow us to observe social groups directly, rendering community detection unnecessary. Starting from 5-min time slices, we uncover dynamic social structures expressed on multiple timescales. On the hourly timescale, we find that gatherings are fluid, with members coming and going, but organized via a stable core of individuals. Each core represents a social context. Cores exhibit a pattern of recurring meetings across weeks and months, each with varying degrees of regularity. Taken together, these findings provide a powerful simplification of the social network, where cores represent fundamental structures expressed with strong temporal and spatial regularity. Using this framework, we explore the complex interplay between social and geospatial behavior, documenting how the formation of cores is preceded by coordination behavior in the communication networks and demonstrating that social behavior can be predicted with high precision. PMID:27555584
Fundamental structures of dynamic social networks.
Sekara, Vedran; Stopczynski, Arkadiusz; Lehmann, Sune
2016-09-01
Social systems are in a constant state of flux, with dynamics spanning from minute-by-minute changes to patterns present on the timescale of years. Accurate models of social dynamics are important for understanding the spreading of influence or diseases, formation of friendships, and the productivity of teams. Although there has been much progress on understanding complex networks over the past decade, little is known about the regularities governing the microdynamics of social networks. Here, we explore the dynamic social network of a densely-connected population of ∼1,000 individuals and their interactions in the network of real-world person-to-person proximity measured via Bluetooth, as well as their telecommunication networks, online social media contacts, geolocation, and demographic data. These high-resolution data allow us to observe social groups directly, rendering community detection unnecessary. Starting from 5-min time slices, we uncover dynamic social structures expressed on multiple timescales. On the hourly timescale, we find that gatherings are fluid, with members coming and going, but organized via a stable core of individuals. Each core represents a social context. Cores exhibit a pattern of recurring meetings across weeks and months, each with varying degrees of regularity. Taken together, these findings provide a powerful simplification of the social network, where cores represent fundamental structures expressed with strong temporal and spatial regularity. Using this framework, we explore the complex interplay between social and geospatial behavior, documenting how the formation of cores is preceded by coordination behavior in the communication networks and demonstrating that social behavior can be predicted with high precision. PMID:27555584
Temporomandibular joint vibration in bruxers.
Li, Xueling; Lin, Xuefeng; Wang, Yan
2009-07-01
Temporomandibular joint vibration is considered an important physical sign of joint dysfunction and/or joint pathology. The aim of this study was to compare the difference of joint vibration between bruxers and asymptomatic individuals, evaluate the effect of bruxism on the temporomandibular joint (TMJ) and the association between bruxism and temporomandibular disorders. Twenty-four (24) bruxers and 16 asymptomatic subjects were included in the study. Bilateral joint vibrations with jaw tracking were recorded using a TMJ detecting instrument during rhythmic jaw opening and closing movement. The results showed that the vibratory energy and amplitude of the moderate to severe bruxers were significantly higher than that of the mild bruxers and asymptomatic subjects. The percentage of joint vibration occurrence in asymptomatic subjects, mild bruxers, and moderate to severe bruxers was 75.0%, 77.8%, and 100%, respectively. It was concluded that bruxism might induce abnormal joint vibrations, and that the energy of abnormal vibrations might increase with the degree of bruxism.
Rhodopsin photochemistry is vibrationally coherent
Mathies, R.A.; Wang, Q.; Peteanu, L.A.
1995-12-31
Visual excitation is initiated by the absorption of a photon by the 11-cis retinal chromophore bound within the pigment called rhodopsin. We have used a variety of vibrational spectroscopies to obtain information about the vibrational nuclear dynamics that lead to this efficient photochemical isomerization. The cis-trans isomerization in rhodopsin is complete in only 200 fs. The extreme speed of this process, which is consistent with the {approximately}50 fs lifetime indicated by the spontaneous emission yield, suggests that the photochemistry involves non-stationary states or vibrational coherence. Recent studies have in fact observed vibrationally coherent oscillations of the ground state photoproduct called bathorhodopsin following impulsive excitation of the rhodopsin reactant. This conclusively demonstrates that the isomerization process in rhodopsin is vibrationally coherent. These observations further suggest that the isomerization quantum yield is directly dependent on the excited-state torsional velocity and can be thought of as a Landau-Zener tunneling process. This work establishes a vibrationally coherent paradigm for the photochemistry of vision that may be relevant for many other photochemical and photobiological processes including photosynthesis and proton pumping in bacteriorhodopsin.
Vibrational lifetimes of hydrated phospholipids
NASA Astrophysics Data System (ADS)
Jadidi, Tayebeh; Anvari, Mehrnaz; Mashaghi, Alireza; Sahimi, Muhammad; Rahimi Tabar, M. Reza
2013-04-01
Large-scale ab initio molecular-dynamics simulations have been carried out to compute, at human-body temperature, the vibrational modes and lifetimes of pure and hydrated dipalmitoylphosphatidylcholine (DPPC) lipids. The projected atomic vibrations calculated from the spectral energy density are used to compute the vibrational modes and the lifetimes. All the normal modes of the pure and hydrated DPPC and their frequencies are identified. The computed lifetimes incorporate the full anharmonicity of the atomic interactions. The vibrational modes of the water molecules close to the head group of DPPC are active (possess large projected spectrum amplitudes) in the frequency range 0.5-55 THz, with a peak at 2.80 THz in the energy spectrum. The computed lifetimes for the high-frequency modes agree well with the recent data measured at room temperature where high-order phonon scattering is not negligible. The computed lifetimes of the low-frequency modes can be tested using the current experimental capabilities. Moreover, the approach may be applied to other lipids and biomolecules, in order to predict their vibrational dispersion relations, and to study the dynamics of vibrational energy transfer.
Predicting surface vibration from underground railways through inhomogeneous soil
NASA Astrophysics Data System (ADS)
Jones, Simon; Hunt, Hugh
2012-04-01
Noise and vibration from underground railways is a major source of disturbance to inhabitants near subways. To help designers meet noise and vibration limits, numerical models are used to understand vibration propagation from these underground railways. However, the models commonly assume the ground is homogeneous and neglect to include local variability in the soil properties. Such simplifying assumptions add a level of uncertainty to the predictions which is not well understood. The goal of the current paper is to quantify the effect of soil inhomogeneity on surface vibration. The thin-layer method (TLM) is suggested as an efficient and accurate means of simulating vibration from underground railways in arbitrarily layered half-spaces. Stochastic variability of the soil's elastic modulus is introduced using a K-L expansion; the modulus is assumed to have a log-normal distribution and a modified exponential covariance kernel. The effect of horizontal soil variability is investigated by comparing the stochastic results for soils varied only in the vertical direction to soils with 2D variability. Results suggest that local soil inhomogeneity can significantly affect surface velocity predictions; 90 percent confidence intervals showing 8 dB averages and peak values up to 12 dB are computed. This is a significant source of uncertainty and should be considered when using predictions from models assuming homogeneous soil properties. Furthermore, the effect of horizontal variability of the elastic modulus on the confidence interval appears to be negligible. This suggests that only vertical variation needs to be taken into account when modelling ground vibration from underground railways.
NASA Astrophysics Data System (ADS)
Eltanany, Ali M.; Yoshimura, Takeshi; Fujimura, Norifumi; Elsayed, Nour Z.; Ebied, Mohamed R.; Ali, Mohamed G. S.
2015-10-01
The role of nonlinear stiffness in the performance of the piezoelectric vibrational energy harvester (pVEH) was discussed. Harmonic balance and numerical methods are applied to characterize the electromechanical response of pVEHs based on Duffing oscillator at a deterministic harmonic excitation of fundamental vibration characteristics (2 Hz, 1 m·s-2), which corresponds to human walking. Then, the response to a vibration with two harmonic waves, which has a fixed fundamental frequency (2 Hz, 1 m·s-2) and a frequency varied from 1.5 to 2.5 Hz. The numerical results obtained in this study indicate that nonlinearity does not have a significant advantage on the energy harvesting from human walking.
Yagi, Kiyoshi; Otaki, Hiroki
2014-02-28
A perturbative extension to optimized coordinate vibrational self-consistent field (oc-VSCF) is proposed based on the quasi-degenerate perturbation theory (QDPT). A scheme to construct the degenerate space (P space) is developed, which incorporates degenerate configurations and alleviates the divergence of perturbative expansion due to localized coordinates in oc-VSCF (e.g., local O-H stretching modes of water). An efficient configuration selection scheme is also implemented, which screens out the Hamiltonian matrix element between the P space configuration (p) and the complementary Q space configuration (q) based on a difference in their quantum numbers (λpq = ∑s|ps - qs|). It is demonstrated that the second-order vibrational QDPT based on optimized coordinates (oc-VQDPT2) smoothly converges with respect to the order of the mode coupling, and outperforms the conventional one based on normal coordinates. Furthermore, an improved, fast algorithm is developed for optimizing the coordinates. First, the minimization of the VSCF energy is conducted in a restricted parameter space, in which only a portion of pairs of coordinates is selectively transformed. A rational index is devised for this purpose, which identifies the important coordinate pairs to mix from others that may remain unchanged based on the magnitude of harmonic coupling induced by the transformation. Second, a cubic force field (CFF) is employed in place of a quartic force field, which bypasses intensive procedures that arise due to the presence of the fourth-order force constants. It is found that oc-VSCF based on CFF together with the pair selection scheme yields the coordinates similar in character to the conventional ones such that the final vibrational energy is affected very little while gaining an order of magnitude acceleration. The proposed method is applied to ethylene and trans-1,3-butadiene. An accurate, multi-resolution potential, which combines the MP2 and coupled-cluster with singles
Yagi, Kiyoshi Otaki, Hiroki
2014-02-28
A perturbative extension to optimized coordinate vibrational self-consistent field (oc-VSCF) is proposed based on the quasi-degenerate perturbation theory (QDPT). A scheme to construct the degenerate space (P space) is developed, which incorporates degenerate configurations and alleviates the divergence of perturbative expansion due to localized coordinates in oc-VSCF (e.g., local O–H stretching modes of water). An efficient configuration selection scheme is also implemented, which screens out the Hamiltonian matrix element between the P space configuration (p) and the complementary Q space configuration (q) based on a difference in their quantum numbers (λ{sub pq} = ∑{sub s}|p{sub s} − q{sub s}|). It is demonstrated that the second-order vibrational QDPT based on optimized coordinates (oc-VQDPT2) smoothly converges with respect to the order of the mode coupling, and outperforms the conventional one based on normal coordinates. Furthermore, an improved, fast algorithm is developed for optimizing the coordinates. First, the minimization of the VSCF energy is conducted in a restricted parameter space, in which only a portion of pairs of coordinates is selectively transformed. A rational index is devised for this purpose, which identifies the important coordinate pairs to mix from others that may remain unchanged based on the magnitude of harmonic coupling induced by the transformation. Second, a cubic force field (CFF) is employed in place of a quartic force field, which bypasses intensive procedures that arise due to the presence of the fourth-order force constants. It is found that oc-VSCF based on CFF together with the pair selection scheme yields the coordinates similar in character to the conventional ones such that the final vibrational energy is affected very little while gaining an order of magnitude acceleration. The proposed method is applied to ethylene and trans-1,3-butadiene. An accurate, multi-resolution potential, which combines the MP2 and
Astronomia Motivadora no Ensino Fundamental
NASA Astrophysics Data System (ADS)
Melo, J.; Voelzke, M. R.
2008-09-01
O objetivo principal deste trabalho é procurar desenvolver o interesse dos alunos pelas ciências através da Astronomia. Uma pesquisa com perguntas sobre Astronomia foi realizada junto a 161 alunos do Ensino Fundamental, com o intuito de descobrir conhecimentos prévios dos alunos sobre o assunto. Constatou-se, por exemplo, que 29,3% da 6Âª série responderam corretamente o que é eclipse, 30,0% da 8Âª série acertaram o que a Astronomia estuda, enquanto 42,3% dos alunos da 5Âª série souberam definir o Sol. Pretende-se ampliar as turmas participantes e trabalhar, principalmente de forma prática com: dimensões e escalas no Sistema Solar, construção de luneta, questões como dia e noite, estações do ano e eclipses. Busca-se abordar, também, outros conteúdos de Física tais como a óptica na construção da luneta, e a mecânica no trabalho com escalas e medidas, e ao utilizar uma luminária para representar o Sol na questão do eclipse, e de outras disciplinas como a Matemática na transformação de unidades, regras de três; Artes na modelagem ou desenho dos planetas; a própria História com relação à busca pela origem do universo, e a Informática que possibilita a busca mais rápida por informações, além de permitir simulações e visualizações de imagens importantes. Acredita-se que a Astronomia é importante no processo ensino aprendizagem, pois permite a discussão de temas curiosos como, por exemplo, a origem do universo, viagens espaciais a existência ou não de vida em outros planetas, além de temas atuais como as novas tecnologias.