Accurate ab initio quartic force fields for the ions HCO(+) and HOC(+)

NASA Technical Reports Server (NTRS)

Martin, J. M. L.; Taylor, Peter R.; Lee, Timothy J.

1993-01-01

The quartic force fields of HCO(+) and HOC(+) have been computed using augmented coupled cluster methods and basis sets of spdf and spdfg quality. Calculations on HCN, CO, and N2 have been performed to assist in calibrating the computed results. Going from an spdf to an spdfg basis shortens triple bonds by about 0.004 A, and increases the corresponding harmonic frequency by 10-20/cm, leaving bond distances about 0.003 A too long and triple bond stretching frequencies about 5/cm too low. Accurate estimates for the bond distances, fundamental frequencies, and thermochemical quantities are given. HOC(+) lies 37.8 +/- 0.5 kcal/mol (0 K) above HCO(+); the classical barrier height for proton exchange is 76.7 +/- 1.0 kcal/mol.

Accurate determination of complex materials coefficients of piezoelectric resonators.

PubMed

Du, Xiao-Hong; Wang, Qing-Ming; Uchino, Kenji

2003-03-01

This paper presents a method of accurately determining the complex piezoelectric and elastic coefficients of piezoelectric ceramic resonators from the measurement of the normalized electric admittance, Y, which is electric admittance Y of piezoelectric resonator normalized by the angular frequency omega. The coefficients are derived from the measurements near three special frequency points that correspond to the maximum and the minimum normalized susceptance (B) and the maximum normalized conductance (G). The complex elastic coefficient is determined from the frequencies at these points, and the real and imaginary parts of the piezoelectric coefficient are related to the derivative of the susceptance with respect to the frequency and the asymmetry of the conductance, respectively, near the maximum conductance point. The measurements for some lead zirconate titanate (PZT) based ceramics are used as examples to demonstrate the calculation and experimental procedures and the comparisons with the standard methods.

Quantum chemical calculations and analysis of FTIR, FT-Raman and UV-Vis spectra of temozolomide molecule

NASA Astrophysics Data System (ADS)

Bhat, Sheeraz Ahmad; Ahmad, Shabbir

2015-11-01

A combined experimental and theoretical study of the structure, vibrational and electronic spectra of temozolomide molecule, which is largely used in the treatment of brain tumours, is presented. FTIR (4000-400 cm-1) and FT-Raman spectra (4000‒50 cm-1) have been recorded and analysed using anharmonic frequency calculations using VPT2, VSCF and CC-VSCF levels of theory within B3LYP/6-311++G(d,p) framework. Anharmonic methods give accurate frequencies of fundamental modes, overtones as well as Fermi resonances and account for coupling of different modes. The anharmonic frequencies calculated using VPT2 and CC-VSCF methods show better agreement with the experimental data. Harmonic frequencies including solvent effects are also computed using IEF-PCM model. The magnitudes of coupling between pair of modes have been calculated using coupling integral based on 2MR-QFF approximation. Intermolecular interactions are discussed for three possible dimers of temozolomide. UV-Vis spectrum, examined in ethanol solvent, is compared with the calculated spectrum at TD-DFT/6-311++G(d,p) level of theory. The electronic properties, such as excitation energy, frontier molecular orbital energies and the assignments of the absorption bands are also discussed.

Observation of millimeter-wave oscillations from resonant tunneling diodes and some theoretical considerations of ultimate frequency limits

NASA Technical Reports Server (NTRS)

Sollner, T. C. L. G.; Brown, E. R.; Goodhue, W. D.; Le, H. Q.

1987-01-01

Recent observations of oscillation frequencies up to 56 GHz in resonant tunneling structures are discussed in relation to calculations by several authors of the ultimate frequency limits of these devices. It is found that calculations relying on the Wentzel-Kramers-Brillouin (WKB) approximation give limits well below the observed oscillation frequencies. Two other techniques for calculating the upper frequency limit were found to give more reasonable results. One method employs the solution of the time-dependent Schroedinger equation obtained by Kundrotas and Dargys (1986); the other uses the energy width of the transmission function for electrons through the double-barrier structure. This last technique is believed to be the most accurate since it is based on general results for the lifetime of any resonant state. It gives frequency limits on the order of 1 THz for two recently fabricated structures. It appears that the primary limitation of the oscillation frequency for double-barrier resonant-tunneling diodes is imposed by intrinsic device circuit parameters and by the transit time of the depletion layer rather than by time delays encountered in the double-barrier region.

Accurate deuterium spectroscopy for fundamental studies

NASA Astrophysics Data System (ADS)

Wcisło, P.; Thibault, F.; Zaborowski, M.; Wójtewicz, S.; Cygan, A.; Kowzan, G.; Masłowski, P.; Komasa, J.; Puchalski, M.; Pachucki, K.; Ciuryło, R.; Lisak, D.

2018-07-01

We present an accurate measurement of the weak quadrupole S(2) 2-0 line in self-perturbed D2 and theoretical ab initio calculations of both collisional line-shape effects and energy of this rovibrational transition. The spectra were collected at the 247-984 Torr pressure range with a frequency-stabilized cavity ring-down spectrometer linked to an optical frequency comb (OFC) referenced to a primary time standard. Our line-shape modeling employed quantum calculations of molecular scattering (the pressure broadening and shift and their speed dependencies were calculated, while the complex frequency of optical velocity-changing collisions was fitted to experimental spectra). The velocity-changing collisions are handled with the hard-sphere collisional kernel. The experimental and theoretical pressure broadening and shift are consistent within 5% and 27%, respectively (the discrepancy for shift is 8% when referred not to the speed averaged value, which is close to zero, but to the range of variability of the speed-dependent shift). We use our high pressure measurement to determine the energy, ν0, of the S(2) 2-0 transition. The ab initio line-shape calculations allowed us to mitigate the expected collisional systematics reaching the 410 kHz accuracy of ν0. We report theoretical determination of ν0 taking into account relativistic and QED corrections up to α5. Our estimation of the accuracy of the theoretical ν0 is 1.3 MHz. We observe 3.4σ discrepancy between experimental and theoretical ν0.

Ar(n)HF van der Waals clusters revisited: II. Energetics and HF vibrational frequency shifts from diffusion Monte Carlo calculations on additive and nonadditive potential-energy surfaces for n=1-12.

PubMed

Jiang, Hao; Xu, Minzhong; Hutson, Jeremy M; Bacić, Zlatko

2005-08-01

The ground-state energies and HF vibrational frequency shifts of Ar(n)HF clusters have been calculated on the nonadditive potential-energy surfaces (PESs) for n=2-7 and on the pairwise-additive PESs for the clusters with n=1-12, using the diffusion Monte Carlo (DMC) method. For n>3, the calculations have been performed for the lowest-energy isomer and several higher-lying isomers which are the closest in energy. They provide information about the isomer dependence of the HF redshift, and enable direct comparison with the experimental data recently obtained in helium nanodroplets. The agreement between theory and experiment is excellent, in particular, for the nonadditive DMC redshifts. The relative, incremental redshifts are reproduced accurately even at the lower level of theory, i.e., the DMC and quantum five-dimensional (rigid Ar(n)) calculations on the pairwise-additive PESs. The nonadditive interactions make a significant contribution to the frequency shift, on the order of 10%-12%, and have to be included in the PESs in order for the theory to yield accurate magnitude of the HF redshift. The energy gaps between the DMC ground states of the cluster isomers are very different from the energy separation of their respective minima on the PES, due to the considerable variations in the intermolecular zero-point energy of different Ar(n)HF isomers.

Numerical Investigations of High Pressure Acoustic Waves in Resonators

NASA Technical Reports Server (NTRS)

Athavale, Mahesh; Pindera, Maciej; Daniels, Christopher C.; Steinetz, Bruce M.

2004-01-01

This presentation presents work on numerical investigations of nonlinear acoustic phenomena in resonators that can generate high-pressure waves using acoustic forcing of the flow. Time-accurate simulations of the flow in a closed cone resonator were performed at different oscillation frequencies and amplitudes, and the numerical results for the resonance frequency and fluid pressure increase match the GRC experimental data well. Work on cone resonator assembly simulations has started and will involve calculations of the flow through the resonator assembly with and without acoustic excitation. A new technique for direct calculation of resonance frequency of complex shaped resonators is also being investigated. Script-driven command procedures will also be developed for optimization of the resonator shape for maximum pressure increase.

Fast coupled-cluster singles and doubles for extended systems: Application to the anharmonic vibrational frequencies of polyethylene in the Γ approximation

NASA Astrophysics Data System (ADS)

Keçeli, Murat; Hirata, So

2010-09-01

The mod- n scheme is introduced to the coupled-cluster singles and doubles (CCSD) and third-order Møller-Plesset perturbation (MP3) methods for extended systems of one-dimensional periodicity. By downsampling uniformly the wave vectors in Brillouin-zone integrations, this scheme accelerates these accurate but expensive correlation-energy calculations by two to three orders of magnitude while incurring negligible errors in their total and relative energies. To maintain this accuracy, the number of the nearest-neighbor unit cells included in the lattice sums must also be reduced by the same downsampling rate (n) . The mod- n CCSD and MP3 methods are applied to the potential-energy surface of polyethylene in anharmonic frequency calculations of its infrared- and Raman-active vibrations. The calculated frequencies are found to be within 46cm-1 (CCSD) and 78cm-1 (MP3) of the observed.

Estimating the magnitude of peak flows at selected recurrence intervals for streams in Idaho

USGS Publications Warehouse

Berenbrock, Charles

2002-01-01

The region-of-influence method is not recommended for use in determining flood-frequency estimates for ungaged sites in Idaho because the results, overall, are less accurate and the calculations are more complex than those of regional regression equations. The regional regression equations were considered to be the primary method of estimating the magnitude and frequency of peak flows for ungaged sites in Idaho.

The influence of chemical mechanisms on PDF calculations of non-premixed turbulent flames

NASA Astrophysics Data System (ADS)

Pope, Stephen B.

2005-11-01

A series of calculations is reported of the Barlow & Frank non-premixed piloted jet flames D, E and F, with the aim of determining the level of description of the chemistry necessary to account accurately for the turbulence-chemistry interactions observed in these flames. The calculations are based on the modeled transport equation for the joint probability density function of velocity, turbulence frequency and composition (enthalpy and species mass fractions). Seven chemical mechanisms for methane are investigated, ranging from a five-step reduced mechanism to the 53-species GRI 3.0 mechanism. The results show that, for C-H-O species, accurate results are obtained with the GRI 2.11 and GRI 3.0 mechanisms, as well as with 12 and 15-step reduced mechanisms based on GRI 2.11. But significantly inaccurate calculations result from use of the 5-step reduced mechanism (based on GRI 2.11), and from two different 16-species skeletal mechanisms. As has previously been observed, GRI 3.0 over-predicts NO by up to a factor of two; whereas NO is calculated reasonably accurately by GRI 2.11 and the 15-step reduced mechanism.

Measurement and analysis of electron-neutral collision frequency in the calibrated cutoff probe

DOE Office of Scientific and Technical Information (OSTI.GOV)

You, K. H.; Seo, B. H.; Kim, J. H.

2016-03-15

As collisions between electrons and neutral particles constitute one of the most representative physical phenomena in weakly ionized plasma, the electron-neutral (e-n) collision frequency is a very important plasma parameter as regards understanding the physics of this material. In this paper, we measured the e-n collision frequency in the plasma using a calibrated cutoff-probe. A highly accurate reactance spectrum of the plasma/cutoff-probe system, which is expected based on previous cutoff-probe circuit simulations [Kim et al., Appl. Phys. Lett. 99, 131502 (2011)], is obtained using the calibrated cutoff-probe method, and the e-n collision frequency is calculated based on the cutoff-probe circuitmore » model together with the high-frequency conductance model. The measured e-n collision frequency (by the calibrated cutoff-probe method) is compared and analyzed with that obtained using a Langmuir probe, with the latter being calculated from the measured electron-energy distribution functions, in wide range of gas pressure.« less

THE HYPERFINE STRUCTURE OF THE ROTATIONAL SPECTRUM OF HDO AND ITS EXTENSION TO THE THz REGION: ACCURATE REST FREQUENCIES AND SPECTROSCOPIC PARAMETERS FOR ASTROPHYSICAL OBSERVATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cazzoli, Gabriele; Lattanzi, Valerio; Puzzarini, Cristina

2015-06-10

The rotational spectrum of the mono-deuterated isotopologue of water, HD{sup 16}O, has been investigated in the millimeter- and submillimeter-wave frequency regions, up to 1.6 THz. The Lamb-dip technique has been exploited to obtain sub-Doppler resolution and to resolve the hyperfine (hf) structure due to the deuterium and hydrogen nuclei, thus enabling the accurate determination of the corresponding hf parameters. Their experimental determination has been supported by high-level quantum-chemical calculations. The Lamb-dip measurements have been supplemented by Doppler-limited measurements (weak high-J and high-frequency transitions) in order to extend the predictive capability of the available spectroscopic constants. The possibility of resolving hfmore » splittings in astronomical spectra has been discussed.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sanchez, R.; Zakova, Monika; Andejelkovic, Zoran

The frequencies of the 2S–3S two-photon transition for the stable lithium isotopes were measured by cavity-enhanced Doppler-free laser excitation that was controlled by a femtosecond frequency comb. The resulting values of 815 618 181.57(18) and 815 606 727.59(18) MHz, respectively, for 7Li and 6Li are in agreement with previous measurements but are more accurate by an order of magnitude. There is still a discrepancy of about 11.6 and 10.6MHz from the latest theoretical values. This is comparable to the uncertainty in the theoretical calculations, while uncertainty in our experimental values is more than a hundred-fold smaller. More accurate theoretical calculationmore » of the transition frequencies would allow extraction of the absolute charge radii for these stable isotopes, which in turn could improve nuclear charge radii values for the unstable lithium isotopes.« less

Technique for Performing Dielectric Property Measurements at Microwave Frequencies

NASA Technical Reports Server (NTRS)

Barmatz, Martin B.; Jackson, Henry W.

2010-01-01

A paper discusses the need to perform accurate dielectric property measurements on larger sized samples, particularly liquids at microwave frequencies. These types of measurements cannot be obtained using conventional cavity perturbation methods, particularly for liquids or powdered or granulated solids that require a surrounding container. To solve this problem, a model has been developed for the resonant frequency and quality factor of a cylindrical microwave cavity containing concentric cylindrical samples. This model can then be inverted to obtain the real and imaginary dielectric constants of the material of interest. This approach is based on using exact solutions to Maxwell s equations for the resonant properties of a cylindrical microwave cavity and also using the effective electrical conductivity of the cavity walls that is estimated from the measured empty cavity quality factor. This new approach calculates the complex resonant frequency and associated electromagnetic fields for a cylindrical microwave cavity with lossy walls that is loaded with concentric, axially aligned, lossy dielectric cylindrical samples. In this approach, the calculated complex resonant frequency, consisting of real and imaginary parts, is related to the experimentally measured quantities. Because this approach uses Maxwell's equations to determine the perturbed electromagnetic fields in the cavity with the material(s) inserted, one can calculate the expected wall losses using the fields for the loaded cavity rather than just depending on the value of the fields obtained from the empty cavity quality factor. These additional calculations provide a more accurate determination of the complex dielectric constant of the material being studied. The improved approach will be particularly important when working with larger samples or samples with larger dielectric constants that will further perturb the cavity electromagnetic fields. Also, this approach enables the ability to have a larger sample of interest, such as a liquid or powdered or granulated solid, inside a cylindrical container.

First-principles calculation of entropy for liquid metals.

PubMed

Desjarlais, Michael P

2013-12-01

We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two-phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into gas-like (hard sphere) and solid-like (harmonic) subsystems. The hard sphere model for the gas-like component is shown to give systematically high entropies for liquid metals as a direct result of the unphysical Lorentzian high-frequency tail. Using a memory function framework we derive a generally applicable velocity autocorrelation and frequency spectrum for the diffusive component which recovers the low-frequency (long-time) behavior of the hard sphere model while providing for realistic short-time coherence and high-frequency tails to the spectrum. This approach provides a significant increase in the accuracy of the calculated entropies for liquid metals and is compared to ambient pressure data for liquid sodium, aluminum, gallium, tin, and iron. The use of this method for the determination of melt boundaries is demonstrated with a calculation of the high-pressure bcc melt boundary for sodium. With the significantly improved accuracy available with the memory function treatment for softer interatomic potentials, the 2PT model for entropy calculations should find broader application in high energy density science, warm dense matter, planetary science, geophysics, and material science.

First-principles calculation of entropy for liquid metals

NASA Astrophysics Data System (ADS)

Desjarlais, Michael P.

2013-12-01

We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two-phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into gas-like (hard sphere) and solid-like (harmonic) subsystems. The hard sphere model for the gas-like component is shown to give systematically high entropies for liquid metals as a direct result of the unphysical Lorentzian high-frequency tail. Using a memory function framework we derive a generally applicable velocity autocorrelation and frequency spectrum for the diffusive component which recovers the low-frequency (long-time) behavior of the hard sphere model while providing for realistic short-time coherence and high-frequency tails to the spectrum. This approach provides a significant increase in the accuracy of the calculated entropies for liquid metals and is compared to ambient pressure data for liquid sodium, aluminum, gallium, tin, and iron. The use of this method for the determination of melt boundaries is demonstrated with a calculation of the high-pressure bcc melt boundary for sodium. With the significantly improved accuracy available with the memory function treatment for softer interatomic potentials, the 2PT model for entropy calculations should find broader application in high energy density science, warm dense matter, planetary science, geophysics, and material science.

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

NASA Technical Reports Server (NTRS)

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

1995-01-01

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

The harmonic force field of benzene. A local density functional study

NASA Astrophysics Data System (ADS)

Bérces, Attila; Ziegler, Tom

1993-03-01

The harmonic force field of benzene has been calculated by a method based on local density functional theory (LDF). The calculations were carried out employing a triple zeta basis set with triple polarization on hydrogen and double polarization on carbon. The LDF force field was compared to the empirical field due to Ozkabak, Goodman, and Thakur [A. G. Ozkabak, L. Goodman, and S. N. Thakur, J. Phys. Chem. 95, 9044 (1991)], which has served as a benchmark for theoretical calculations as well as the theoretical field based on scaled Hartree-Fock ab initio calculation due to Pulay, Fogarasi, and Boggs [P. Pulay, G. Fogarasi, and J. E. Boggs, J. Chem. Phys. 74, 3999 (1981)]. The calculated LDF force field is in excellent qualitative and very good quantitative agreement with the theoretical field proposed by Pulay, Fogarasi, and Boggs as well as the empirical field due to Ozkabak, Goodman, and Thakur. The LDF field is closest to the values of Pulay and co-workers in those cases where the force constants due to Pulay, Fogarasi, and Boggs and to Ozkabak, Goodman, and Thakur differ in sign or magnitude. The accuracy of the LDF force field was investigated by evaluating a number of eigenvalue and eigenfunction dependent quantities from the the LDF force constants. The quantities under investigation include vibrational frequencies of seven isotopomers, isotopic shifts, as well as absorption intensities. The calculations were performed at both theoretical optimized and approximate equilibrium reference geometries. The predicted frequencies are usually within 1%-2% compared to the empirical harmonic frequencies. The least accurate frequency deviates by 5% from the experimental value. The average deviations from the empirical harmonic frequencies of C6H6 and C6D6 are 16.7 cm-1 (1.5%) and 15.2 cm-1 (1.7%), respectively, not including CH stretching frequencies, in the case where a theoretical reference geometry was used. The accuracy of the out-of-plane force field is especially remarkable; the average deviations for the C6H6 and C6D6 frequencies, based on the LDF force field, are 9.4 cm-1 (1.2%) and 7.3 cm-1 (1.2%), respectively. The absorption intensities were not predicted as accurately as it was expected based on the size of the basis set applied. An analysis is provided to ensure that the force constants are not significantly affected by numerical errors due to the numerical integration scheme employed.

Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint

NASA Astrophysics Data System (ADS)

Karabulut, Sedat; Namli, Hilmi; Leszczynski, Jerzy

2013-08-01

Molecular structures of stable tautomers of dimedone [5,5-dimethyl-cyclohexane-1,3-dione ( 1) and 3-hydroxy-5,5-dimethylcyclohex-2-enone ( 2)] were optimized and vibrational frequencies were calculated in five different organic solvents (dimethylsulfoxide, methanol, acetonitrile, dichloromethane and chloroform). Geometry optimizations and harmonic vibrational frequency calculations were performed at DFT 6-31+G(d,p), DFT 6-311++G(2d,2p), MP2 6-311++G (2d,2p) and MP2 aug-cc-pVDZ levels for both stable forms of dimedone. Experimental FT-IR spectra of dimedone have also been recorded in the same solvents. A new approach was developed in order to determine tautomers' ratio using both experimental and theoretical data in Lambert-Beer equation. Obtained results were compared with experimental results published in literature. It has been concluded that while DFT 6-31+G(d,p) method provides accurate enol ratio in DMSO, MeOH, and DCM, in order to obtain accurate results for the other solvents the MP2 aug-cc-pVDZ level calculations should be used for CH3CN and CHCl3 solutions.

Time-frequency energy density precipitation method for time-of-flight extraction of narrowband Lamb wave detection signals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Y., E-mail: thuzhangyu@foxmail.com; Huang, S. L., E-mail: huangsling@tsinghua.edu.cn; Wang, S.

The time-of-flight of the Lamb wave provides an important basis for defect evaluation in metal plates and is the input signal for Lamb wave tomographic imaging. However, the time-of-flight can be difficult to acquire because of the Lamb wave dispersion characteristics. This work proposes a time-frequency energy density precipitation method to accurately extract the time-of-flight of narrowband Lamb wave detection signals in metal plates. In the proposed method, a discrete short-time Fourier transform is performed on the narrowband Lamb wave detection signals to obtain the corresponding discrete time-frequency energy density distribution. The energy density values at the center frequency formore » all discrete time points are then calculated by linear interpolation. Next, the time-domain energy density curve focused on that center frequency is precipitated by least squares fitting of the calculated energy density values. Finally, the peak times of the energy density curve obtained relative to the initial pulse signal are extracted as the time-of-flight for the narrowband Lamb wave detection signals. An experimental platform is established for time-of-flight extraction of narrowband Lamb wave detection signals, and sensitivity analysis of the proposed time-frequency energy density precipitation method is performed in terms of propagation distance, dispersion characteristics, center frequency, and plate thickness. For comparison, the widely used Hilbert–Huang transform method is also implemented for time-of-flight extraction. The results show that the time-frequency energy density precipitation method can accurately extract the time-of-flight with relative error of <1% and thus can act as a universal time-of-flight extraction method for narrowband Lamb wave detection signals.« less

Time-frequency energy density precipitation method for time-of-flight extraction of narrowband Lamb wave detection signals.

PubMed

Zhang, Y; Huang, S L; Wang, S; Zhao, W

2016-05-01

The time-of-flight of the Lamb wave provides an important basis for defect evaluation in metal plates and is the input signal for Lamb wave tomographic imaging. However, the time-of-flight can be difficult to acquire because of the Lamb wave dispersion characteristics. This work proposes a time-frequency energy density precipitation method to accurately extract the time-of-flight of narrowband Lamb wave detection signals in metal plates. In the proposed method, a discrete short-time Fourier transform is performed on the narrowband Lamb wave detection signals to obtain the corresponding discrete time-frequency energy density distribution. The energy density values at the center frequency for all discrete time points are then calculated by linear interpolation. Next, the time-domain energy density curve focused on that center frequency is precipitated by least squares fitting of the calculated energy density values. Finally, the peak times of the energy density curve obtained relative to the initial pulse signal are extracted as the time-of-flight for the narrowband Lamb wave detection signals. An experimental platform is established for time-of-flight extraction of narrowband Lamb wave detection signals, and sensitivity analysis of the proposed time-frequency energy density precipitation method is performed in terms of propagation distance, dispersion characteristics, center frequency, and plate thickness. For comparison, the widely used Hilbert-Huang transform method is also implemented for time-of-flight extraction. The results show that the time-frequency energy density precipitation method can accurately extract the time-of-flight with relative error of <1% and thus can act as a universal time-of-flight extraction method for narrowband Lamb wave detection signals.

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.

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.

The heavy atom microwave structure of 2-methyltetrahydrofuran

NASA Astrophysics Data System (ADS)

Van, Vinh; Stahl, Wolfgang; Nguyen, Ha Vinh Lam

2016-11-01

The rotational spectra of 2-methyltetrahydrofuran have been observed using a pulsed molecular beam Fourier transform microwave spectrometer operating in the frequency range 2-26.5 GHz. Conformational analysis using quantum chemical calculations yields two stable conformers; both of them possess an envelope structure. The conformational transformation can occur via two different transition states. The Cremer-Pople notation for five-membered rings is chosen for describing the conformations. Only one conformer with equatorial position of the methyl group is assigned in the experimental spectrum. The fits of its parent species, 13C- and 18O-isotopologues result in highly accurate molecular parameters, and enable the determination of a heavy atom rs structure using Kraitchman's equations. This experimentally determined structure is in excellent agreement with the structure calculated by anharmonic frequency calculations.

The estimation of tree posterior probabilities using conditional clade probability distributions.

PubMed

Larget, Bret

2013-07-01

In this article I introduce the idea of conditional independence of separated subtrees as a principle by which to estimate the posterior probability of trees using conditional clade probability distributions rather than simple sample relative frequencies. I describe an algorithm for these calculations and software which implements these ideas. I show that these alternative calculations are very similar to simple sample relative frequencies for high probability trees but are substantially more accurate for relatively low probability trees. The method allows the posterior probability of unsampled trees to be calculated when these trees contain only clades that are in other sampled trees. Furthermore, the method can be used to estimate the total probability of the set of sampled trees which provides a measure of the thoroughness of a posterior sample.

The Calculation of Accurate Harmonic Frequencies of Large Molecules: The Polycyclic Aromatic Hydrocarbons, a Case Study

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Arnold, James O. (Technical Monitor)

1996-01-01

The vibrational frequencies and infrared intensities of naphthalene neutral and cation are studied at the self-consistent-field (SCF), second-order Moller-Plesset (MP2), and density functional theory (DFT) levels using a variety of one-particle basis sets. Very accurate frequencies can be obtained at the DFT level in conjunction with large basis sets if they are scaled with two factors, one for the C-H stretches and a second for all other modes. We also find remarkably good agreement at the B3LYP/4-31G level using only one scale factor. Unlike the neutral PAHs where all methods do reasonably well for the intensities, only the DFT results are accurate for the PAH cations. The failure of the SCF and MP2 methods is caused by symmetry breaking and an inability to describe charge delocalization. We present several interesting cases of symmetry breaking in this study. An assessment is made as to whether an ensemble of PAH neutrals or cations could account for the unidentified infrared bands observed in many astronomical sources.

The calculation of accurate harmonic frequencies of large molecules: the polycyclic aromatic hydrocarbons, a case study

NASA Astrophysics Data System (ADS)

Bauschlicher, Charles W.; Langhoff, Stephen R.

1997-07-01

The vibrational frequencies and infrared intensities of naphthalene neutral and cation are studied at the self-consistent-field (SCF), second-order Møller-Plesset (MP2), and density functional theory (DFT) levels using a variety of one-particle basis sets. Very accurate frequencies can be obtained at the DFT level in conjunction with large basis sets if they are scaled with two factors, one for the C-H stretches and a second for all other modes. We also find remarkably good agreement at the B3LYP/4-31G level using only one scale factor. Unlike the neutral polycyclic aromatic hydrocarbons (PAHs) where all methods do reasonably well for the intensities, only the DFT results are accurate for the PAH cations. The failure of the SCF and MP2 methods is caused by symmetry breaking and an inability to describe charge delocalization. We present several interesting cases of symmetry breaking in this study. An assessment is made as to whether an ensemble of PAH neutrals or cations could account for the unidentified infrared bands observed in many astronomical sources.

High-precision R-branch transition frequencies in the ν2 fundamental band of H 3+ %A Perry, Adam J.; Hodges, James N.; Markus, Charles R.; Kocheril, G. Stephen; McCall, Benjamin J.

NASA Astrophysics Data System (ADS)

Perry, Adam J.; Hodges, James N.; Markus, Charles R.; Kocheril, G. Stephen; McCall, Benjamin J.

2015-11-01

The H3+ molecular ion has served as a long-standing benchmark for state-of-the-art ab initio calculations of molecular potentials and variational calculations of rovibrational energy levels. However, the accuracy of such calculations would not have been confirmed if not for the wealth of spectroscopic data that has been made available for this molecule. Recently, a new high-precision ion spectroscopy technique was demonstrated by Hodges et al., which led to the first highly accurate and precise (∼MHz) H3+ transition frequencies. As an extension of this work, we present ten additional R-branch transitions measured to similar precision as a next step toward the ultimate goal of producing a comprehensive high-precision survey of this molecule, from which rovibrational energy levels can be calculated.

Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO3 with first-principles anharmonic force constants

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2015-08-01

We present an ab initio framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force constants, which are extracted from density functional calculations using the least absolute shrinkage and selection operator technique. We apply the method to the high-temperature phase of SrTiO3 and obtain well-defined phonon quasiparticles that are free from imaginary frequencies. Here we show that the anharmonic phonon frequency of the antiferrodistortive mode depends significantly on the system size near the critical temperature of the cubic-to-tetragonal phase transition. By applying perturbation theory to the SCPH result, phonon lifetimes are calculated for cubic SrTiO3, which are then employed to predict lattice thermal conductivity using the Boltzmann transport equation within the relaxation-time approximation. The presented methodology is efficient and accurate, paving the way toward a reliable description of thermodynamic, dynamic, and transport properties of systems with severe anharmonicity, including thermoelectric, ferroelectric, and superconducting materials.

Research on fully distributed optical fiber sensing security system localization algorithm

NASA Astrophysics Data System (ADS)

Wu, Xu; Hou, Jiacheng; Liu, Kun; Liu, Tiegen

2013-12-01

A new fully distributed optical fiber sensing and location technology based on the Mach-Zehnder interferometers is studied. In this security system, a new climbing point locating algorithm based on short-time average zero-crossing rate is presented. By calculating the zero-crossing rates of the multiple grouped data separately, it not only utilizes the advantages of the frequency analysis method to determine the most effective data group more accurately, but also meets the requirement of the real-time monitoring system. Supplemented with short-term energy calculation group signal, the most effective data group can be quickly picked out. Finally, the accurate location of the climbing point can be effectively achieved through the cross-correlation localization algorithm. The experimental results show that the proposed algorithm can realize the accurate location of the climbing point and meanwhile the outside interference noise of the non-climbing behavior can be effectively filtered out.

Received optical power calculations for optical communications link performance analysis

NASA Technical Reports Server (NTRS)

Marshall, W. K.; Burk, B. D.

1986-01-01

The factors affecting optical communication link performance differ substantially from those at microwave frequencies, due to the drastically differing technologies, modulation formats, and effects of quantum noise in optical communications. In addition detailed design control table calculations for optical systems are less well developed than corresponding microwave system techniques, reflecting the relatively less mature state of development of optical communications. Described below are detailed calculations of received optical signal and background power in optical communication systems, with emphasis on analytic models for accurately predicting transmitter and receiver system losses.

Optical Neasurements Of Diamond-Turned Surfaces

NASA Astrophysics Data System (ADS)

Politch, Jacob

1989-07-01

We describe here a system for measuring very accurately diamond-turned surfaces. This system is based on heterodyne interfercmetry and measures surface height variations with an accuracy of 4A, and the spatial resolution is 1 micrometer. Fran the measured data we have calculated the statistical properties of the surface - enabling us to identify the spatial frequencies caused by the vibrations of the diamond - turning machine and the measuring machine as well as the frequency of the grid.

Efficient Fourier-based algorithms for time-periodic unsteady problems

NASA Astrophysics Data System (ADS)

Gopinath, Arathi Kamath

2007-12-01

This dissertation work proposes two algorithms for the simulation of time-periodic unsteady problems via the solution of Unsteady Reynolds-Averaged Navier-Stokes (URANS) equations. These algorithms use a Fourier representation in time and hence solve for the periodic state directly without resolving transients (which consume most of the resources in a time-accurate scheme). In contrast to conventional Fourier-based techniques which solve the governing equations in frequency space, the new algorithms perform all the calculations in the time domain, and hence require minimal modifications to an existing solver. The complete space-time solution is obtained by iterating in a fifth pseudo-time dimension. Various time-periodic problems such as helicopter rotors, wind turbines, turbomachinery and flapping-wings can be simulated using the Time Spectral method. The algorithm is first validated using pitching airfoil/wing test cases. The method is further extended to turbomachinery problems, and computational results verified by comparison with a time-accurate calculation. The technique can be very memory intensive for large problems, since the solution is computed (and hence stored) simultaneously at all time levels. Often, the blade counts of a turbomachine are rescaled such that a periodic fraction of the annulus can be solved. This approximation enables the solution to be obtained at a fraction of the cost of a full-scale time-accurate solution. For a viscous computation over a three-dimensional single-stage rescaled compressor, an order of magnitude savings is achieved. The second algorithm, the reduced-order Harmonic Balance method is applicable only to turbomachinery flows, and offers even larger computational savings than the Time Spectral method. It simulates the true geometry of the turbomachine using only one blade passage per blade row as the computational domain. In each blade row of the turbomachine, only the dominant frequencies are resolved, namely, combinations of neighbor's blade passing. An appropriate set of frequencies can be chosen by the analyst/designer based on a trade-off between accuracy and computational resources available. A cost comparison with a time-accurate computation for an Euler calculation on a two-dimensional multi-stage compressor obtained an order of magnitude savings, and a RANS calculation on a three-dimensional single-stage compressor achieved two orders of magnitude savings, with comparable accuracy.

Structural sensitivity of Csbnd H vibrational band in methyl benzoate

NASA Astrophysics Data System (ADS)

Roy, Susmita; Maiti, Kiran Sankar

2018-05-01

The Csbnd H vibrational bands of methyl benzoate are studied to understand its coupling pattern with other vibrational bands of the biological molecule. This will facilitate to understand the biological structure and dynamics in spectroscopic as well as in microscopic study. Due to the congested spectroscopic pattern, near degeneracy, and strong anharmonicity of the Csbnd H stretch vibrations, assignment of the Csbnd H vibrational frequencies are often misleading. Anharmonic vibrational frequency calculation with multidimensional potential energy surface interprets the Csbnd H vibrational spectra more accurately. In this article we have presented the importance of multidimensional potential energy surface in anharmonic vibrational frequency calculation and discuss the unexpected red shift of asymmetric Csbnd H stretch vibration of methyl group. The Csbnd D stretch vibrational band which is splitted to double peaks due to the Fermi resonance is also discussed here.

Calculating the Velocity in the Moss

NASA Technical Reports Server (NTRS)

Womebarger, Amy R.; Tripathi, Durgesh; Mason, Helen

2011-01-01

The velocity of the warm (1 MK) plasma in the footpoint of the hot coronal loops (commonly called moss) could help discriminate between different heating frequencies in the active region core. Strong velocities would indicated low-frequency heating, while velocities close to zero would indicate high-frequency heating. Previous results have found disparaging observations, with both strong velocities and velocities close to zero reported. Previous results are based on observations from Hinode/EIS. The wavelength arrays for EIS spectra are typically calculated by assuming quiet Sun velocities are zero. In this poster, we determine the velocity in the moss using observations with SoHO/SUMER. We rely on neutral or singly ionized spectral lines to determine accurately the wavelength array associated with the spectra. SUMER scanned the active region twice, so we also report the stability of the velocity.

Interference effects in phased beam tracing using exact half-space solutions.

PubMed

Boucher, Matthew A; Pluymers, Bert; Desmet, Wim

2016-12-01

Geometrical acoustics provides a correct solution to the wave equation for rectangular rooms with rigid boundaries and is an accurate approximation at high frequencies with nearly hard walls. When interference effects are important, phased geometrical acoustics is employed in order to account for phase shifts due to propagation and reflection. Error increases, however, with more absorption, complex impedance values, grazing incidence, smaller volumes and lower frequencies. Replacing the plane wave reflection coefficient with a spherical one reduces the error but results in slower convergence. Frequency-dependent stopping criteria are then applied to avoid calculating higher order reflections for frequencies that have already converged. Exact half-space solutions are used to derive two additional spherical wave reflection coefficients: (i) the Sommerfeld integral, consisting of a plane wave decomposition of a point source and (ii) a line of image sources located at complex coordinates. Phased beam tracing using exact half-space solutions agrees well with the finite element method for rectangular rooms with absorbing boundaries, at low frequencies and for rooms with different aspect ratios. Results are accurate even for long source-to-receiver distances. Finally, the crossover frequency between the plane and spherical wave reflection coefficients is discussed.

Spectral element method for elastic and acoustic waves in frequency domain

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shi, Linlin; Zhou, Yuanguo; Wang, Jia-Min

Numerical techniques in time domain are widespread in seismic and acoustic modeling. In some applications, however, frequency-domain techniques can be advantageous over the time-domain approach when narrow band results are desired, especially if multiple sources can be handled more conveniently in the frequency domain. Moreover, the medium attenuation effects can be more accurately and conveniently modeled in the frequency domain. In this paper, we present a spectral-element method (SEM) in frequency domain to simulate elastic and acoustic waves in anisotropic, heterogeneous, and lossy media. The SEM is based upon the finite-element framework and has exponential convergence because of the usemore » of GLL basis functions. The anisotropic perfectly matched layer is employed to truncate the boundary for unbounded problems. Compared with the conventional finite-element method, the number of unknowns in the SEM is significantly reduced, and higher order accuracy is obtained due to its spectral accuracy. To account for the acoustic-solid interaction, the domain decomposition method (DDM) based upon the discontinuous Galerkin spectral-element method is proposed. Numerical experiments show the proposed method can be an efficient alternative for accurate calculation of elastic and acoustic waves in frequency domain.« less

Distributed feedback guided surface acoustic wave microresonator

NASA Astrophysics Data System (ADS)

Golan, G.; Griffel, G.; Seidman, A.; Croitoru, N.

1989-08-01

Surface acoustic wave resonators have been used in a number of applications: high-Q frequency filtering, very accurate frequency sources, etc. A major disadvantage of conventional resonators is their large dimensions, which makes them inadequate for integrated acoustics applications. In order to overcome these size limitations a new type of microresonator was designed, developed, and tested. In this paper, theoretical calculations and measurements on two kinds of such devices (a corrugated waveguide filter and a microresonator structure) are presented and their possible applications are discussed.

Superprism effect in a metal-clad terahertz photonic crystal slab.

PubMed

Prasad, Tushar; Colvin, Vicki L; Jian, Zhongping; Mittleman, Daniel M

2007-03-15

We report an experimental demonstration of the superprism effect in a photonic crystal slab at terahertz frequencies. For a 10% frequency variation around 0.28 THz, the refraction angle at the output facet of a wedge-shaped photonic crystal varies by about 15 degrees. A comparison with the predictions of a band structure calculation demonstrates that a three-dimensional treatment, accurately modeling the finite slab thickness and the metallic boundary conditions, is required for even a qualitative agreement with the experimental observations.

Ab Initio Calculations Applied to Problems in Metal Ion Chemistry

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Partridge, Harry; Arnold, James O. (Technical Monitor)

1994-01-01

Electronic structure calculations can provide accurate spectroscopic data (such as molecular structures) vibrational frequencies, binding energies, etc.) that have been very useful in explaining trends in experimental data and in identifying incorrect experimental measurements. In addition, ab initio calculations. have given considerable insight into the many interactions that make the chemistry of transition metal systems so diverse. In this review we focus on cases where calculations and experiment have been used to solve interesting chemical problems involving metal ions. The examples include cases where theory was used to differentiate between disparate experimental values and cases where theory was used to explain unexpected experimental results.

Uncertainty in nutrient loads from tile drained landscapes: Effect of sampling frequency, calculation algorithm, and compositing strategies

USDA-ARS?s Scientific Manuscript database

Accurate estimates of annual nutrient loads are required to evaluate trends in water quality following changes in land use or management and to calibrate and validate water quality models. While much emphasis has been placed on understanding the uncertainty of watershed-scale nutrient load estimates...

First-principles modeling of hafnia-based nanotubes.

PubMed

Evarestov, Robert A; Bandura, Andrei V; Porsev, Vitaly V; Kovalenko, Alexey V

2017-09-15

Hybrid density functional theory calculations were performed for the first time on structure, stability, phonon frequencies, and thermodynamic functions of hafnia-based single-wall nanotubes. The nanotubes were rolled up from the thin free layers of cubic and tetragonal phases of HfO 2 . It was shown that the most stable HfO 2 single-wall nanotubes can be obtained from hexagonal (111) layer of the cubic phase. Phonon frequencies have been calculated for different HfO 2 nanolayers and nanotubes to prove the local stability and to find the thermal contributions to their thermodynamic functions. The role of phonons in stability of nanotubes seems to be negligible for the internal energy and noticeable for the Helmholtz free energy. Zone folding approach has been applied to estimate the connection between phonon modes of the layer and nanotubes and to approximate the nanotube thermodynamic properties. It is found that the zone-folding approximation is sufficiently accurate for heat capacity, but less accurate for entropy. The comparison has been done between the properties of TiO 2 , ZrO 2 , and HfO 2 . © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Influence of sampling frequency and load calculation methods on quantification of annual river nutrient and suspended solids loads.

PubMed

Elwan, Ahmed; Singh, Ranvir; Patterson, Maree; Roygard, Jon; Horne, Dave; Clothier, Brent; Jones, Geoffrey

2018-01-11

Better management of water quality in streams, rivers and lakes requires precise and accurate estimates of different contaminant loads. We assessed four sampling frequencies (2 days, weekly, fortnightly and monthly) and five load calculation methods (global mean (GM), rating curve (RC), ratio estimator (RE), flow-stratified (FS) and flow-weighted (FW)) to quantify loads of nitrate-nitrogen (NO 3 - -N), soluble inorganic nitrogen (SIN), total nitrogen (TN), dissolved reactive phosphorus (DRP), total phosphorus (TP) and total suspended solids (TSS), in the Manawatu River, New Zealand. The estimated annual river loads were compared to the reference 'true' loads, calculated using daily measurements of flow and water quality from May 2010 to April 2011, to quantify bias (i.e. accuracy) and root mean square error 'RMSE' (i.e. accuracy and precision). The GM method resulted into relatively higher RMSE values and a consistent negative bias (i.e. underestimation) in estimates of annual river loads across all sampling frequencies. The RC method resulted in the lowest RMSE for TN, TP and TSS at monthly sampling frequency. Yet, RC highly overestimated the loads for parameters that showed dilution effect such as NO 3 - -N and SIN. The FW and RE methods gave similar results, and there was no essential improvement in using RE over FW. In general, FW and RE performed better than FS in terms of bias, but FS performed slightly better than FW and RE in terms of RMSE for most of the water quality parameters (DRP, TP, TN and TSS) using a monthly sampling frequency. We found no significant decrease in RMSE values for estimates of NO 3 - N, SIN, TN and DRP loads when the sampling frequency was increased from monthly to fortnightly. The bias and RMSE values in estimates of TP and TSS loads (estimated by FW, RE and FS), however, showed a significant decrease in the case of weekly or 2-day sampling. This suggests potential for a higher sampling frequency during flow peaks for more precise and accurate estimates of annual river loads for TP and TSS, in the study river and other similar conditions.

KNGEOID14: A national hybrid geoid model in Korea

NASA Astrophysics Data System (ADS)

Kang, S.; Sung, Y. M.; KIM, H.; Kim, Y. S.

2016-12-01

This study describes in brief the construction of a national hybrid geoid model in Korea, KNGEOID14, which can be used as an accurate vertical datum in/around Korea. The hybrid geoid model should be determined by fitting the gravimetric geoid to the geometric geoid undulations from GNSS/Leveling data which were presented the local vertical level. For developing the gravimetric geoid model, we determined all frequency parts (long, middle and short-frequency) of gravimetric geoid using all available data with optimal remove-restore technique based on EGM2008 reference surface. In remove-restore technique, the EGM2008 model to degree 360, RTM reduction method were used for calculating the long, middle and short-frequency part of gravimetric geoid, respectively. A number of gravity data compiled for modeling the middle-frequency part, residual geoid, containing 8,866 points gravity data on land and ocean areas. And, the DEM data gridded by 100m×100m were used for short-frequency part, is the topographic effect on the geoid generated by RTM method. The accuracy of gravimetric geoid model were evaluated by comparison with GNSS/Leveling data was about -0.362m ± 0.055m. Finally, we developed the national hybrid geoid model in Korea, KNGEOID14, corrected to gravimetric geoid with the correction term by fitting the about 1,200 GNSS/Leveling data on Korean bench marks. The correction term is modeled using the difference between GNSS/Leveling derived geoidal heights and gravimetric geoidal heights. The stochastic model used in the calculation of correction term is the LSC technique based on second-order Markov covariance function. The post-fit error (mean and std. dev.) of the KNGEOID14 model was evaluated as 0.001m ± 0.033m. Concerning the result of this study, the accurate orthometric height at any points in Korea will be easily and precisely calculated by combining the geoidal height from KNGEOID14 and ellipsoidal height from GPS observation technique.

First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2018-04-01

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory, and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreement with experimental data is obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way of studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.

Correction Factor for Determining the London Penetration Depth from Strip Resonators

NASA Technical Reports Server (NTRS)

Romanofsky, Robert R.

1995-01-01

A significant disagreement is often seen between the theoretical temperature dependent magnetic penetration depth profile and experimentally derived calculations based on stripline type resonators. This short paper shows that the disagreement can be attributed to the susceptance coupled into the resonator from the gap discontinuity as well as the feed line. When the effect is taken into account, the natural resonant frequency of the resonator is increased, and the frequency shift due to kinetic inductance can be calculated much more accurately. While it is necessary to include this effect to determine the penetration depth, it is shown that the impact on unloaded quality factor is generally negligible. The situation when the strip characteristic impedance is not matched to the generator is included.

Physically based method for measuring suspended-sediment concentration and grain size using multi-frequency arrays of acoustic-doppler profilers

USGS Publications Warehouse

Topping, David J.; Wright, Scott A.; Griffiths, Ronald; Dean, David

2014-01-01

As the result of a 12-year program of sediment-transport research and field testing on the Colorado River (6 stations in UT and AZ), Yampa River (2 stations in CO), Little Snake River (1 station in CO), Green River (1 station in CO and 2 stations in UT), and Rio Grande (2 stations in TX), we have developed a physically based method for measuring suspended-sediment concentration and grain size at 15-minute intervals using multifrequency arrays of acoustic-Doppler profilers. This multi-frequency method is able to achieve much higher accuracies than single-frequency acoustic methods because it allows removal of the influence of changes in grain size on acoustic backscatter. The method proceeds as follows. (1) Acoustic attenuation at each frequency is related to the concentration of silt and clay with a known grain-size distribution in a river cross section using physical samples and theory. (2) The combination of acoustic backscatter and attenuation at each frequency is uniquely related to the concentration of sand (with a known reference grain-size distribution) and the concentration of silt and clay (with a known reference grain-size distribution) in a river cross section using physical samples and theory. (3) Comparison of the suspended-sand concentrations measured at each frequency using this approach then allows theory-based calculation of the median grain size of the suspended sand and final correction of the suspended-sand concentration to compensate for the influence of changing grain size on backscatter. Although this method of measuring suspended-sediment concentration is somewhat less accurate than using conventional samplers in either the EDI or EWI methods, it is much more accurate than estimating suspended-sediment concentrations using calibrated pump measurements or single-frequency acoustics. Though the EDI and EWI methods provide the most accurate measurements of suspended-sediment concentration, these measurements are labor-intensive, expensive, and may be impossible to collect at time intervals less than discharge-independent changes in suspended-sediment concentration can occur (< hours). Therefore, our physically based multi-frequency acoustic method shows promise as a cost-effective, valid approach for calculating suspended-sediment loads in river at a level of accuracy sufficient for many scientific and management purposes.

Comparative analysis of internal friction and natural frequency measured by free decay and forced vibration.

PubMed

Wang, Y Z; Ding, X D; Xiong, X M; Zhang, J X

2007-10-01

Relations between various values of the internal friction (tgdelta, Q(-1), Q(-1*), and Lambda/pi) measured by free decay and forced vibration are analyzed systemically based on a fundamental mechanical model in this paper. Additionally, relations between various natural frequencies, such as vibration frequency of free decay omega(FD), displacement-resonant frequency of forced vibration omega(d), and velocity-resonant frequency of forced vibration omega(0) are calculated. Moreover, measurement of natural frequencies of a copper specimen of 99.9% purity has been made to demonstrate the relation between the measured natural frequencies of the system by forced vibration and free decay. These results are of importance for not only more accurate measurement of the elastic modulus of materials but also the data conversion between different internal friction measurements.

The Estimation of Tree Posterior Probabilities Using Conditional Clade Probability Distributions

PubMed Central

Larget, Bret

2013-01-01

In this article I introduce the idea of conditional independence of separated subtrees as a principle by which to estimate the posterior probability of trees using conditional clade probability distributions rather than simple sample relative frequencies. I describe an algorithm for these calculations and software which implements these ideas. I show that these alternative calculations are very similar to simple sample relative frequencies for high probability trees but are substantially more accurate for relatively low probability trees. The method allows the posterior probability of unsampled trees to be calculated when these trees contain only clades that are in other sampled trees. Furthermore, the method can be used to estimate the total probability of the set of sampled trees which provides a measure of the thoroughness of a posterior sample. [Bayesian phylogenetics; conditional clade distributions; improved accuracy; posterior probabilities of trees.] PMID:23479066

Experimental and numerical investigation of development of disturbances in the boundary layer on sharp and blunted cone

NASA Astrophysics Data System (ADS)

Borisov, S. P.; Bountin, D. A.; Gromyko, Yu. V.; Khotyanovsky, D. V.; Kudryavtsev, A. N.

2016-10-01

Development of disturbances in the supersonic boundary layer on sharp and blunted cones is studied both experimentally and theoretically. The experiments were conducted at the Transit-M hypersonic wind tunnel of the Institute of Theoretical and Applied Mechanics. Linear stability calculations use the basic flow profiles provided by the numerical simulations performed by solving the Navier-Stokes equations with the ANSYS Fluent and the in-house CFS3D code. Both the global pseudospectral Chebyshev method and the local iteration procedure are employed to solve the eigenvalue problem and determine linear stability characteristics. The calculated amplification factors for disturbances of various frequencies are compared with the experimentally measured pressure fluctuation spectra at different streamwise positions. It is shown that the linear stability calculations predict quite accurately the frequency of the most amplified disturbances and enable us to estimate reasonably well their relative amplitudes.

Accurate wavelengths for X-ray spectroscopy and the NIST hydrogen-like ion database

NASA Astrophysics Data System (ADS)

Kotochigova, S. A.; Kirby, K. P.; Brickhouse, N. S.; Mohr, P. J.; Tupitsyn, I. I.

2005-06-01

We have developed an ab initio multi-configuration Dirac-Fock-Sturm method for the precise calculation of X-ray emission spectra, including energies, transition wavelengths and transition probabilities. The calculations are based on non-orthogonal basis sets, generated by solving the Dirac-Fock and Dirac-Fock-Sturm equations. Inclusion of Sturm functions into the basis set provides an efficient description of correlation effects in highly charged ions and fast convergence of the configuration interaction procedure. A second part of our study is devoted to developing a theoretical procedure and creating an interactive database to generate energies and transition frequencies for hydrogen-like ions. This procedure is highly accurate and based on current knowledge of the relevant theory, which includes relativistic, quantum electrodynamic, recoil, and nuclear size effects.

Frequency adaptive metadynamics for the calculation of rare-event kinetics

NASA Astrophysics Data System (ADS)

Wang, Yong; Valsson, Omar; Tiwary, Pratyush; Parrinello, Michele; Lindorff-Larsen, Kresten

2018-08-01

The ability to predict accurate thermodynamic and kinetic properties in biomolecular systems is of both scientific and practical utility. While both remain very difficult, predictions of kinetics are particularly difficult because rates, in contrast to free energies, depend on the route taken. For this reason, specific enhanced sampling methods are needed to calculate long-time scale kinetics. It has recently been demonstrated that it is possible to recover kinetics through the so-called "infrequent metadynamics" simulations, where the simulations are biased in a way that minimally corrupts the dynamics of moving between metastable states. This method, however, requires the bias to be added slowly, thus hampering applications to processes with only modest separations of time scales. Here we present a frequency-adaptive strategy which bridges normal and infrequent metadynamics. We show that this strategy can improve the precision and accuracy of rate calculations at fixed computational cost and should be able to extend rate calculations for much slower kinetic processes.

Dynamic Stark broadening as the Dicke narrowing effect

NASA Astrophysics Data System (ADS)

Calisti, A.; Mossé, C.; Ferri, S.; Talin, B.; Rosmej, F.; Bureyeva, L. A.; Lisitsa, V. S.

2010-01-01

A very fast method to account for charged particle dynamics effects in calculations of spectral line shape emitted by plasmas is presented. This method is based on a formulation of the frequency fluctuation model (FFM), which provides an expression of the dynamic line shape as a functional of the static distribution of frequencies. Thus, the main numerical work rests on the calculation of the quasistatic Stark profile. This method for taking into account ion dynamics allows a very fast and accurate calculation of Stark broadening of atomic hydrogen high- n series emission lines. It is not limited to hydrogen spectra. Results on helium- β and Lyman- α lines emitted by argon in microballoon implosion experiment conditions compared with experimental data and simulation results are also presented. The present approach reduces the computer time by more than 2 orders of magnitude as compared with the original FFM with an improvement of the calculation precision, and it opens broad possibilities for its application in spectral line-shape codes.

Natural Frequency Testing and Model Correlation of Rocket Engine Structures in Liquid Hydrogen - Phase I, Cantilever Beam

NASA Technical Reports Server (NTRS)

Brown, Andrew M.; DeLessio, Jennifer L.; Jacobs, Preston W.

2018-01-01

Many structures in the launch vehicle industry operate in liquid hydrogen (LH2), from the hydrogen fuel tanks through the ducts and valves and into the pump sides of the turbopumps. Calculating the structural dynamic response of these structures is critical for successful qualification of this hardware, but accurate knowledge of the natural frequencies is based entirely on numerical or analytical predictions of frequency reduction due to the added-fluid-mass effect because testing in LH2 has always been considered too difficult and dangerous. This fluid effect is predicted to be approximately 4-5% using analytical formulations for simple cantilever beams. As part of a comprehensive test/analysis program to more accurately assess pump inducers operating in LH2, a series of frequency tests in LH2 were performed at NASA/Marshall Space Flight Center's unique cryogenic test facility. These frequency tests are coupled with modal tests in air and water to provide critical information not only on the mass effect of LH2, but also the cryogenic temperature effect on Young's Modulus for which the data is not extensive. The authors are unaware of any other reported natural frequency testing in this media. In addition to the inducer, a simple cantilever beam was also tested in the tank to provide a more easily modeled geometry as well as one that has an analytical solution for the mass effect. This data will prove critical for accurate structural dynamic analysis of these structures, which operate in a highly-dynamic environment.

Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations

NASA Astrophysics Data System (ADS)

Sørensen, L. K.; Fleig, T.; Olsen, J.

2009-08-01

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

Prediction of broadband ground-motion time histories: Hybrid low/high-frequency method with correlated random source parameters

USGS Publications Warehouse

Liu, P.; Archuleta, R.J.; Hartzell, S.H.

2006-01-01

We present a new method for calculating broadband time histories of ground motion based on a hybrid low-frequency/high-frequency approach with correlated source parameters. Using a finite-difference method we calculate low- frequency synthetics (< ∼1 Hz) in a 3D velocity structure. We also compute broadband synthetics in a 1D velocity model using a frequency-wavenumber method. The low frequencies from the 3D calculation are combined with the high frequencies from the 1D calculation by using matched filtering at a crossover frequency of 1 Hz. The source description, common to both the 1D and 3D synthetics, is based on correlated random distributions for the slip amplitude, rupture velocity, and rise time on the fault. This source description allows for the specification of source parameters independent of any a priori inversion results. In our broadband modeling we include correlation between slip amplitude, rupture velocity, and rise time, as suggested by dynamic fault modeling. The method of using correlated random source parameters is flexible and can be easily modified to adjust to our changing understanding of earthquake ruptures. A realistic attenuation model is common to both the 3D and 1D calculations that form the low- and high-frequency components of the broadband synthetics. The value of Q is a function of the local shear-wave velocity. To produce more accurate high-frequency amplitudes and durations, the 1D synthetics are corrected with a randomized, frequency-dependent radiation pattern. The 1D synthetics are further corrected for local site and nonlinear soil effects by using a 1D nonlinear propagation code and generic velocity structure appropriate for the site’s National Earthquake Hazards Reduction Program (NEHRP) site classification. The entire procedure is validated by comparison with the 1994 Northridge, California, strong ground motion data set. The bias and error found here for response spectral acceleration are similar to the best results that have been published by others for the Northridge rupture.

Moments of click-evoked otoacoustic emissions in human ears: group delay and spread, instantaneous frequency and bandwidth.

PubMed

Keefe, Douglas H

2012-11-01

A click-evoked otoacoustic emission (CEOAE) has group delay and spread as first- and second-order temporal moments varying over frequency, and instantaneous frequency and bandwidth as first- and second-order spectral moments varying over time. Energy-smoothed moments were calculated from a CEOAE database over 0.5-15 kHz bandwidth and 0.25-20 ms duration. Group delay and instantaneous frequency were calculated without phase unwrapping using a coherence synchrony measure that accurately classified ears with hearing loss. CEOAE moment measurements were repeatable in individual ears. Group delays were similar for CEOAEs and stimulus-frequency OAEs. Group spread is a frequency-specific measure of temporal spread in an emission, related to spatial spread across tonotopic generation sites along the cochlea. In normal ears, group delay and spread increased with frequency and decreased with level. A direct measure of cochlear tuning above 4 kHz was analyzed using instantaneous frequency and bandwidth. Synchronized spontaneous OAEs were present in most ears below 4 kHz, and confounded interpretation of moments. In ears with sensorineural hearing loss, group delay and spread varied with audiometric classification and amount of hearing loss; group delay differed between older males and females. CEOAE moments reveal clinically relevant information on cochlear tuning in ears with normal and impaired hearing.

Cascade flutter analysis with transient response aerodynamics

NASA Technical Reports Server (NTRS)

Bakhle, Milind A.; Mahajan, Aparajit J.; Keith, Theo G., Jr.; Stefko, George L.

1991-01-01

Two methods for calculating linear frequency domain aerodynamic coefficients from a time marching Full Potential cascade solver are developed and verified. In the first method, the Influence Coefficient, solutions to elemental problems are superposed to obtain the solutions for a cascade in which all blades are vibrating with a constant interblade phase angle. The elemental problem consists of a single blade in the cascade oscillating while the other blades remain stationary. In the second method, the Pulse Response, the response to the transient motion of a blade is used to calculate influence coefficients. This is done by calculating the Fourier Transforms of the blade motion and the response. Both methods are validated by comparison with the Harmonic Oscillation method and give accurate results. The aerodynamic coefficients obtained from these methods are used for frequency domain flutter calculations involving a typical section blade structural model. An eigenvalue problem is solved for each interblade phase angle mode and the eigenvalues are used to determine aeroelastic stability. Flutter calculations are performed for two examples over a range of subsonic Mach numbers.

Thermal Cyclotron Absorption Coefficients. II. Opacities in the Stokes Formalism

NASA Astrophysics Data System (ADS)

Vaeth, H. M.; Chanmugam, G.

1995-05-01

We extend the discussion of the calculation of the cyclotron opacities α± of the ordinary and extraordinary mode (Chanmugam et al.) to the opacities κ, q, υ in the Stokes formalism. We derive formulae with which a can be calculated from κ, q, υ. We are hence able to compare our calculations of the opacities, which are based on the single-particle method, with results obtained with the dielectric tensor method of Tam or. Excellent agreement is achieved. We present extensive tables of the opacities in the Stokes formalism for frequencies up to 25ωc, where ωc is the cyclotron frequency, and temperatures kT = 5, 10,20, 30,40, and 50 keV. Furthermore, we derive approximate formulae with which κ, q, υ can be calculated from α± and hence use the Robinson & Melrose analytic formulae for α± in order to calculate the opacities in the Stokes formalism. We compare these opacities to accurate numerical opacities and find that the analytic formulae can reproduce the qualitative behavior of the opacities in the regions where the harmonic structure is unimportant.

Numerical study of the defect adamantine compound CuGaGeSe4

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Zhang, Xianzhou; Lu, Hai; Jiao, Zhaoyong

2018-06-01

The electronic structure, elastic and optical properties of the defect adamantine compound CuGaGeSe4 in ? structure are systematically investigated using first-principles calculations. Through detailed calculation and comparison, we obtain three independent atomic arrangements and predict the most stable atomic arrangement according to the lattice constants and enthalpy formation energies. The elastic constants are calculated, which can be used to predict the axial thermal expansion coefficients accurately. The optical properties of compound CuGaGeSe4, including the dielectric function, refractive index and absorption spectrum, are depicted for a more intuitive understanding. Our calculated zero-frequency limits ɛ1(0) and n(0) are very close to the other theoretical values, which proves that our calculations are reliable.

Time-accurate simulations of a shear layer forced at a single frequency

NASA Technical Reports Server (NTRS)

Claus, R. W.; Huang, P. G.; Macinnes, J. M.

1988-01-01

Calculations are presented for the forced shear layer studied experimentally by Oster and Wygnanski, and Weisbrot. Two different computational approaches are examined: Direct Numerical Simulation (DNS) and Large Eddy Simulation (LES). The DNS approach solves the full three dimensional Navier-Stokes equations for a temporally evolving mixing layer, while the LES approach solves the two dimensional Navier-Stokes equations with a subgrid scale turbulence model. While the comparison between these calculations and experimental data was hampered by a lack of information on the inflow boundary conditions, the calculations are shown to qualitatively agree with several aspects of the experiment. The sensitivity of these calculations to factors such as mesh refinement and Reynolds number is illustrated.

Principal axes estimation using the vibration modes of physics-based deformable models.

PubMed

Krinidis, Stelios; Chatzis, Vassilios

2008-06-01

This paper addresses the issue of accurate, effective, computationally efficient, fast, and fully automated 2-D object orientation and scaling factor estimation. The object orientation is calculated using object principal axes estimation. The approach relies on the object's frequency-based features. The frequency-based features used by the proposed technique are extracted by a 2-D physics-based deformable model that parameterizes the objects shape. The method was evaluated on synthetic and real images. The experimental results demonstrate the accuracy of the method, both in orientation and the scaling estimations.

The effects of vegetation cover on the radar and radiometric sensitivity to soil moisture

NASA Technical Reports Server (NTRS)

Ulaby, F. T.; Dobson, M. C.; Brunfeldt, D. R.; Razani, M.

1982-01-01

The measured effects of vegetation canopies on radar and radiometric sensitivity to soil moisture are compared to emission and scattering models. The models are found to predict accurately the measured emission and backscattering for various crop canopies at frequencies between 1.4 and 5.0 GHz, especially at theta equal to or less than 30 deg. Vegetation loss factors, L(theta), increase with frequency and are found to be dependent upon canopy type and water content. In addition, the radiometric power absorption coefficient of a mature corn canopy is 1.75 times that calculated for the radar. Comparison of an L-band radiometer with a C-band radar shows the two systems to be complementary in terms of accurate soil moisture sensing over the extreme range of naturally occurring soil moisture conditions.

Multichannel analysis of surface waves

USGS Publications Warehouse

Park, C.B.; Miller, R.D.; Xia, J.

1999-01-01

The frequency-dependent properties of Rayleigh-type surface waves can be utilized for imaging and characterizing the shallow subsurface. Most surface-wave analysis relies on the accurate calculation of phase velocities for the horizontally traveling fundamental-mode Rayleigh wave acquired by stepping out a pair of receivers at intervals based on calculated ground roll wavelengths. Interference by coherent source-generated noise inhibits the reliability of shear-wave velocities determined through inversion of the whole wave field. Among these nonplanar, nonfundamental-mode Rayleigh waves (noise) are body waves, scattered and nonsource-generated surface waves, and higher-mode surface waves. The degree to which each of these types of noise contaminates the dispersion curve and, ultimately, the inverted shear-wave velocity profile is dependent on frequency as well as distance from the source. Multichannel recording permits effective identification and isolation of noise according to distinctive trace-to-trace coherency in arrival time and amplitude. An added advantage is the speed and redundancy of the measurement process. Decomposition of a multichannel record into a time variable-frequency format, similar to an uncorrelated Vibroseis record, permits analysis and display of each frequency component in a unique and continuous format. Coherent noise contamination can then be examined and its effects appraised in both frequency and offset space. Separation of frequency components permits real-time maximization of the S/N ratio during acquisition and subsequent processing steps. Linear separation of each ground roll frequency component allows calculation of phase velocities by simply measuring the linear slope of each frequency component. Breaks in coherent surface-wave arrivals, observable on the decomposed record, can be compensated for during acquisition and processing. Multichannel recording permits single-measurement surveying of a broad depth range, high levels of redundancy with a single field configuration, and the ability to adjust the offset, effectively reducing random or nonlinear noise introduced during recording. A multichannel shot gather decomposed into a swept-frequency record allows the fast generation of an accurate dispersion curve. The accuracy of dispersion curves determined using this method is proven through field comparisons of the inverted shear-wave velocity (??(s)) profile with a downhole ??(s) profile.Multichannel recording is an efficient method of acquiring ground roll. By displaying the obtained information in a swept-frequency format, different frequency components of Rayleigh waves can be identified by distinctive and simple coherency. In turn, a seismic surface-wave method is derived that provides a useful noninvasive tool, where information about elastic properties of near-surface materials can be effectively obtained.

Fault diagnosis for diesel valve trains based on time frequency images

NASA Astrophysics Data System (ADS)

Wang, Chengdong; Zhang, Youyun; Zhong, Zhenyuan

2008-11-01

In this paper, the Wigner-Ville distributions (WVD) of vibration acceleration signals which were acquired from the cylinder head in eight different states of valve train were calculated and displayed in grey images; and the probabilistic neural networks (PNN) were directly used to classify the time-frequency images after the images were normalized. By this way, the fault diagnosis of valve train was transferred to the classification of time-frequency images. As there is no need to extract further fault features (such as eigenvalues or symptom parameters) from time-frequency distributions before classification, the fault diagnosis process is highly simplified. The experimental results show that the faults of diesel valve trains can be classified accurately by the proposed methods.

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.

Ab Initio Calculation of Accurate Vibrational Frequencies for Molecules of Interest in Atmospheric Chemistry

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.

Calculation of the extinction cross section and lifetime of a gold nanoparticle using FDTD simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Radhakrishnan, Archana, E-mail: anju.archana@gmail.com; Murugesan, Dr V., E-mail: murugesh@serc.iisc.in

The electromagnetic theory of light explains the behavior of light in most of the domains quite accurately. The problem arises when the exact solution of the Maxwell's equation is not present, in case of objects with arbitrary geometry. To find the extinction cross-section and lifetime of the gold nanoparticle, the software FDTD solutions 8.6 by Lumerical is employed. The extinction cross-sections and lifetimes of Gold nanospheres of different sizes and arrangements are studied using pulse lengths of the order of femtoseconds. The decay constant and other properties are compared. Further, the lifetimes are calculated using frequency and time domain calculations.

[Application of the life table method to the estimation of late complications of normal tissues after radiotherapy].

PubMed

Morita, K; Uchiyama, Y; Tominaga, S

1987-06-01

In order to evaluate the treatment results of radiotherapy it is important to estimate the degree of complications of the surrounding normal tissues as well as the frequency of tumor control. In this report, the cumulative incidence rate of the late radiation injuries of the normal tissues was calculated using the modified actuarial method (Cutler-Ederer's method) or Kaplan-Meier's method, which is usually applied to the calculation of the survival rate. By the use of this method of calculation, an accurate cumulative incidence rate over time can be easily obtained and applied to the statistical evaluation of the late radiation injuries.

Analysis of a piezoelectric power harvester with adjustable frequency by precise electric field method.

PubMed

Wang, Yujue; Lian, Ziyang; Yao, Mingge; Wang, Ji; Hu, Hongping

2013-10-01

A power harvester with adjustable frequency, which consists of a hinged-hinged piezoelectric bimorph and a concentrated mass, is studied by the precise electric field method (PEFM), taking into account a distribution of the electric field over the thickness. Usually, using the equivalent electric field method (EEFM), the electric field is approximated as a constant value in the piezoelectric layer. Charge on the upper electrode (UEC) of the bimorph is often assumed as output charge. However, different output charge can be obtained by integrating on electric displacement over the electrode with different thickness coordinates. Therefore, an average charge (AC) on thickness is often assumed as the output value. This method is denoted EEFM AC. The flexural vibration of the bimorph is calculated by the three methods and their results are compared. Numerical results illustrate that EEFM UEC overestimates resonant frequency, output power, and efficiency. EEFM AC can accurately calculate the output power and efficiency, but underestimates resonant frequency. The performance of the harvester, which depends on concentrated mass weight, position, and circuit load, is analyzed using PEFM. The resonant frequency can be modulated 924 Hz by moving the concentrated mass along the bimorph. This feature suggests that the natural frequency of the harvester can be adjusted conveniently to adapt to frequency fluctuation of the ambient vibration.

The MCNP-DSP code for calculations of time and frequency analysis parameters for subcritical systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valentine, T.E.; Mihalczo, J.T.

1995-12-31

This paper describes a modified version of the MCNP code, the MCNP-DSP. Variance reduction features were disabled to have strictly analog particle tracking in order to follow fluctuating processes more accurately. Some of the neutron and photon physics routines were modified to better represent the production of particles. Other modifications are discussed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dolly, S; University of Missouri, Columbia, MO; Chen, H

Purpose: Local noise power spectrum (NPS) properties are significantly affected by calculation variables and CT acquisition and reconstruction parameters, but a thoughtful analysis of these effects is absent. In this study, we performed a complete analysis of the effects of calculation and imaging parameters on the NPS. Methods: The uniformity module of a Catphan phantom was scanned with a Philips Brilliance 64-slice CT simulator using various scanning protocols. Images were reconstructed using both FBP and iDose4 reconstruction algorithms. From these images, local NPS were calculated for regions of interest (ROI) of varying locations and sizes, using four image background removalmore » methods. Additionally, using a predetermined ground truth, NPS calculation accuracy for various calculation parameters was compared for computer simulated ROIs. A complete analysis of the effects of calculation, acquisition, and reconstruction parameters on the NPS was conducted. Results: The local NPS varied with ROI size and image background removal method, particularly at low spatial frequencies. The image subtraction method was the most accurate according to the computer simulation study, and was also the most effective at removing low frequency background components in the acquired data. However, first-order polynomial fitting using residual sum of squares and principle component analysis provided comparable accuracy under certain situations. Similar general trends were observed when comparing the NPS for FBP to that of iDose4 while varying other calculation and scanning parameters. However, while iDose4 reduces the noise magnitude compared to FBP, this reduction is spatial-frequency dependent, further affecting NPS variations at low spatial frequencies. Conclusion: The local NPS varies significantly depending on calculation parameters, image acquisition parameters, and reconstruction techniques. Appropriate local NPS calculation should be performed to capture spatial variations of noise; calculation methodology should be selected with consideration of image reconstruction effects and the desired purpose of CT simulation for radiotherapy tasks.« less

Time-Frequency Distribution of Seismocardiographic Signals: A Comparative Study

PubMed Central

Taebi, Amirtaha; Mansy, Hansen A.

2017-01-01

Accurate estimation of seismocardiographic (SCG) signal features can help successful signal characterization and classification in health and disease. This may lead to new methods for diagnosing and monitoring heart function. Time-frequency distributions (TFD) were often used to estimate the spectrotemporal signal features. In this study, the performance of different TFDs (e.g., short-time Fourier transform (STFT), polynomial chirplet transform (PCT), and continuous wavelet transform (CWT) with different mother functions) was assessed using simulated signals, and then utilized to analyze actual SCGs. The instantaneous frequency (IF) was determined from TFD and the error in estimating IF was calculated for simulated signals. Results suggested that the lowest IF error depended on the TFD and the test signal. STFT had lower error than CWT methods for most test signals. For a simulated SCG, Morlet CWT more accurately estimated IF than other CWTs, but Morlet did not provide noticeable advantages over STFT or PCT. PCT had the most consistently accurate IF estimations and appeared more suited for estimating IF of actual SCG signals. PCT analysis showed that actual SCGs from eight healthy subjects had multiple spectral peaks at 9.20 ± 0.48, 25.84 ± 0.77, 50.71 ± 1.83 Hz (mean ± SEM). These may prove useful features for SCG characterization and classification. PMID:28952511

Calculations of low-frequency radio emission by cosmic-ray-induced particle showers

NASA Astrophysics Data System (ADS)

García-Fernández, Daniel; Revenu, Benoît; Charrier, Didier; Dallier, Richard; Escudie, Antony; Martin, Lilian

2018-05-01

The radio technique for the detection of high-energy cosmic rays consists in measuring the electric field created by the particle showers created inside a medium by the primary cosmic ray. The electric field is then used to infer the properties of the primary particle. Nowadays, the radio technique is a standard, well-established technique. While most current experiments measure the field at frequencies above 20 MHz, several experiments have reported a large emission at low frequencies, below 10 MHz. The EXTASIS experiment aims at measuring again and understanding this low-frequency electric field. Since at low frequencies the standard far-field approximation for the calculation of the electric field does not necessarily hold, in order to comprehend the low-frequency emission we need to go beyond the far-field approximation. We present in this work a formula for the electric field created by a particle track inside a dielectric medium that is valid for all frequencies. We then implement this formula in the SELFAS Monte Carlo code and calculate the low-frequency electric field of the extensive air shower (EAS). We also study the electric field of a special case of the transition radiation mechanism when the EAS particles cross the air-soil boundary. We introduce the sudden death pulse, the direct emission caused by the coherent deceleration of the shower front at the boundary, as a first approximation to the whole electric field for the air-soil transition, and study its properties. We show that at frequencies larger than 20 MHz and distances larger than 100 m, the standard far-field approximation for the horizontal polarizations of the field is always accurate at the 1% level.

Applications of a General Finite-Difference Method for Calculating Bending Deformations of Solid Plates

NASA Technical Reports Server (NTRS)

Walton, William C., Jr.

1960-01-01

This paper reports the findings of an investigation of a finite - difference method directly applicable to calculating static or simple harmonic flexures of solid plates and potentially useful in other problems of structural analysis. The method, which was proposed in doctoral thesis by John C. Houbolt, is based on linear theory and incorporates the principle of minimum potential energy. Full realization of its advantages requires use of high-speed computing equipment. After a review of Houbolt's method, results of some applications are presented and discussed. The applications consisted of calculations of the natural modes and frequencies of several uniform-thickness cantilever plates and, as a special case of interest, calculations of the modes and frequencies of the uniform free-free beam. Computed frequencies and nodal patterns for the first five or six modes of each plate are compared with existing experiments, and those for one plate are compared with another approximate theory. Beam computations are compared with exact theory. On the basis of the comparisons it is concluded that the method is accurate and general in predicting plate flexures, and additional applications are suggested. An appendix is devoted t o computing procedures which evolved in the progress of the applications and which facilitate use of the method in conjunction with high-speed computing equipment.

Frequency chirpings in Alfven continuum

NASA Astrophysics Data System (ADS)

Wang, Ge; Berk, Herb; Breizman, Boris; Zheng, Linjin

2017-10-01

We have used a self-consistent mapping technique to describe both the nonlinear wave-energetic particle resonant interaction and its spatial mode structure that depends upon the resonant energetic particle pressure. At the threshold for the onset of the energetic particle mode (EPM), strong chirping emerges in the lower continuum close to the TAE gap and then, driven by strong continuum damping, chirps rapidly to lower frequencies in the Alfven continuum. An adiabatic theory was developed that accurately replicated the results from the simulation where the nonlinearity was only due to the EPM resonant particles. The results show that the EPM-trapped particles have their action conserved during the time of rapid chirping. This adiabaticity enabled wave trapped particles to be confined within their separatrix, and produce even larger resonant structures, that can produce a large amplitude mode far from linearly predicted frequencies. In the present work we describe the effect of additional MHD nonlinearity to this calculation. We studied how the zonal flow component and its nonlinear feedback to the fundamental frequency and found that the MHD nonlinearity doesn't significantly alter the frequency chirping response that is predicted by the calculation that neglects the MHD nonlinearity.

The Gaussian atmospheric transport model and its sensitivity to the joint frequency distribution and parametric variability.

PubMed

Hamby, D M

2002-01-01

Reconstructed meteorological data are often used in some form of long-term wind trajectory models for estimating the historical impacts of atmospheric emissions. Meteorological data for the straight-line Gaussian plume model are put into a joint frequency distribution, a three-dimensional array describing atmospheric wind direction, speed, and stability. Methods using the Gaussian model and joint frequency distribution inputs provide reasonable estimates of downwind concentration and have been shown to be accurate to within a factor of four. We have used multiple joint frequency distributions and probabilistic techniques to assess the Gaussian plume model and determine concentration-estimate uncertainty and model sensitivity. We examine the straight-line Gaussian model while calculating both sector-averaged and annual-averaged relative concentrations at various downwind distances. The sector-average concentration model was found to be most sensitive to wind speed, followed by horizontal dispersion (sigmaZ), the importance of which increases as stability increases. The Gaussian model is not sensitive to stack height uncertainty. Precision of the frequency data appears to be most important to meteorological inputs when calculations are made for near-field receptors, increasing as stack height increases.

Real-time and high accuracy frequency measurements for intermediate frequency narrowband signals

NASA Astrophysics Data System (ADS)

Tian, Jing; Meng, Xiaofeng; Nie, Jing; Lin, Liwei

2018-01-01

Real-time and accurate measurements of intermediate frequency signals based on microprocessors are difficult due to the computational complexity and limited time constraints. In this paper, a fast and precise methodology based on the sigma-delta modulator is designed and implemented by first generating the twiddle factors using the designed recursive scheme. This scheme requires zero times of multiplications and only half amounts of addition operations by using the discrete Fourier transform (DFT) and the combination of the Rife algorithm and Fourier coefficient interpolation as compared with conventional methods such as DFT and Fast Fourier Transform. Experimentally, when the sampling frequency is 10 MHz, the real-time frequency measurements with intermediate frequency and narrowband signals have a measurement mean squared error of ±2.4 Hz. Furthermore, a single measurement of the whole system only requires approximately 0.3 s to achieve fast iteration, high precision, and less calculation time.

Toward canonical ensemble distribution from self-guided Langevin dynamics simulation

NASA Astrophysics Data System (ADS)

Wu, Xiongwu; Brooks, Bernard R.

2011-04-01

This work derives a quantitative description of the conformational distribution in self-guided Langevin dynamics (SGLD) simulations. SGLD simulations employ guiding forces calculated from local average momentums to enhance low-frequency motion. This enhancement in low-frequency motion dramatically accelerates conformational search efficiency, but also induces certain perturbations in conformational distribution. Through the local averaging, we separate properties of molecular systems into low-frequency and high-frequency portions. The guiding force effect on the conformational distribution is quantitatively described using these low-frequency and high-frequency properties. This quantitative relation provides a way to convert between a canonical ensemble and a self-guided ensemble. Using example systems, we demonstrated how to utilize the relation to obtain canonical ensemble properties and conformational distributions from SGLD simulations. This development makes SGLD not only an efficient approach for conformational searching, but also an accurate means for conformational sampling.

A Technique for Real-Time Ionospheric Ranging Error Correction Based On Radar Dual-Frequency Detection

NASA Astrophysics Data System (ADS)

Lyu, Jiang-Tao; Zhou, Chen

2017-12-01

Ionospheric refraction is one of the principal error sources for limiting the accuracy of radar systems for space target detection. High-accuracy measurement of the ionospheric electron density along the propagation path of radar wave is the most important procedure for the ionospheric refraction correction. Traditionally, the ionospheric model and the ionospheric detection instruments, like ionosonde or GPS receivers, are employed for obtaining the electron density. However, both methods are not capable of satisfying the requirements of correction accuracy for the advanced space target radar system. In this study, we propose a novel technique for ionospheric refraction correction based on radar dual-frequency detection. Radar target range measurements at two adjacent frequencies are utilized for calculating the electron density integral exactly along the propagation path of the radar wave, which can generate accurate ionospheric range correction. The implementation of radar dual-frequency detection is validated by a P band radar located in midlatitude China. The experimental results present that the accuracy of this novel technique is more accurate than the traditional ionospheric model correction. The technique proposed in this study is very promising for the high-accuracy radar detection and tracking of objects in geospace.

Automated Detector of High Frequency Oscillations in Epilepsy Based on Maximum Distributed Peak Points.

PubMed

Ren, Guo-Ping; Yan, Jia-Qing; Yu, Zhi-Xin; Wang, Dan; Li, Xiao-Nan; Mei, Shan-Shan; Dai, Jin-Dong; Li, Xiao-Li; Li, Yun-Lin; Wang, Xiao-Fei; Yang, Xiao-Feng

2018-02-01

High frequency oscillations (HFOs) are considered as biomarker for epileptogenicity. Reliable automation of HFOs detection is necessary for rapid and objective analysis, and is determined by accurate computation of the baseline. Although most existing automated detectors measure baseline accurately in channels with rare HFOs, they lose accuracy in channels with frequent HFOs. Here, we proposed a novel algorithm using the maximum distributed peak points method to improve baseline determination accuracy in channels with wide HFOs activity ranges and calculate a dynamic baseline. Interictal ripples (80-200[Formula: see text]Hz), fast ripples (FRs, 200-500[Formula: see text]Hz) and baselines in intracerebral EEGs from seven patients with intractable epilepsy were identified by experienced reviewers and by our computer-automated program, and the results were compared. We also compared the performance of our detector to four well-known detectors integrated in RIPPLELAB. The sensitivity and specificity of our detector were, respectively, 71% and 75% for ripples and 66% and 84% for FRs. Spearman's rank correlation coefficient comparing automated and manual detection was [Formula: see text] for ripples and [Formula: see text] for FRs ([Formula: see text]). In comparison to other detectors, our detector had a relatively higher sensitivity and specificity. In conclusion, our automated detector is able to accurately calculate a dynamic iEEG baseline in different HFO activity channels using the maximum distributed peak points method, resulting in higher sensitivity and specificity than other available HFO detectors.

Calibration-quality adiabatic potential energy surfaces for H3(+) and its isotopologues.

PubMed

Pavanello, Michele; Adamowicz, Ludwik; Alijah, Alexander; Zobov, Nikolai F; Mizus, Irina I; Polyansky, Oleg L; Tennyson, Jonathan; Szidarovszky, Tamás; Császár, Attila G

2012-05-14

Calibration-quality ab initio adiabatic potential energy surfaces (PES) have been determined for all isotopologues of the molecular ion H(3)(+). The underlying Born-Oppenheimer electronic structure computations used optimized explicitly correlated shifted Gaussian functions. The surfaces include diagonal Born-Oppenheimer corrections computed from the accurate electronic wave functions. A fit to the 41,655 ab initio points is presented which gives a standard deviation better than 0.1 cm(-1) when restricted to the points up to 6000 cm(-1) above the first dissociation asymptote. Nuclear motion calculations utilizing this PES, called GLH3P, and an exact kinetic energy operator given in orthogonal internal coordinates are presented. The ro-vibrational transition frequencies for H(3)(+), H(2)D(+), and HD(2)(+) are compared with high resolution measurements. The most sophisticated and complete procedure employed to compute ro-vibrational energy levels, which makes explicit allowance for the inclusion of non-adiabatic effects, reproduces all the known ro-vibrational levels of the H(3)(+) isotopologues considered to better than 0.2 cm(-1). This represents a significant (order-of-magnitude) improvement compared to previous studies of transitions in the visible. Careful treatment of linear geometries is important for high frequency transitions and leads to new assignments for some of the previously observed lines. Prospects for further investigations of non-adiabatic effects in the H(3)(+) isotopologues are discussed. In short, the paper presents (a) an extremely accurate global potential energy surface of H(3)(+) resulting from high accuracy ab initio computations and global fit, (b) very accurate nuclear motion calculations of all available experimental line data up to 16,000 cm(-1), and (c) results suggest that we can predict accurately the lines of H(3)(+) towards dissociation and thus facilitate their experimental observation.

Calibration-quality adiabatic potential energy surfaces for H3+ and its isotopologues

NASA Astrophysics Data System (ADS)

Pavanello, Michele; Adamowicz, Ludwik; Alijah, Alexander; Zobov, Nikolai F.; Mizus, Irina I.; Polyansky, Oleg L.; Tennyson, Jonathan; Szidarovszky, Tamás; Császár, Attila G.

2012-05-01

Calibration-quality ab initio adiabatic potential energy surfaces (PES) have been determined for all isotopologues of the molecular ion H_3^+. The underlying Born-Oppenheimer electronic structure computations used optimized explicitly correlated shifted Gaussian functions. The surfaces include diagonal Born-Oppenheimer corrections computed from the accurate electronic wave functions. A fit to the 41 655 ab initio points is presented which gives a standard deviation better than 0.1 cm-1 when restricted to the points up to 6000 cm-1 above the first dissociation asymptote. Nuclear motion calculations utilizing this PES, called GLH3P, and an exact kinetic energy operator given in orthogonal internal coordinates are presented. The ro-vibrational transition frequencies for H_3^+, H2D+, and HD_2^+ are compared with high resolution measurements. The most sophisticated and complete procedure employed to compute ro-vibrational energy levels, which makes explicit allowance for the inclusion of non-adiabatic effects, reproduces all the known ro-vibrational levels of the H_3^+ isotopologues considered to better than 0.2 cm-1. This represents a significant (order-of-magnitude) improvement compared to previous studies of transitions in the visible. Careful treatment of linear geometries is important for high frequency transitions and leads to new assignments for some of the previously observed lines. Prospects for further investigations of non-adiabatic effects in the H_3^+ isotopologues are discussed. In short, the paper presents (a) an extremely accurate global potential energy surface of H_3^+ resulting from high accuracy ab initio computations and global fit, (b) very accurate nuclear motion calculations of all available experimental line data up to 16 000 cm-1, and (c) results suggest that we can predict accurately the lines of H_3^+ towards dissociation and thus facilitate their experimental observation.

A new method of measurement of tension on a moving magnetic tape

NASA Technical Reports Server (NTRS)

Kurtinaytis, A. K.; Lauzhinskas, Y. S.

1973-01-01

The possibility of no-contact measurement of the tension on a moving magnetic tape, assuming the tape is uniform, is discussed. A scheme for calculation of the natural frequency of transverse vibrations of magnetic tape is shown. Mathematical models are developed to show the relationships of the parameters. The method is applicable to the analysis of accurate tape feed mechanisms design.

Allele frequencies of 15 STR loci in Bosnian and Herzegovinian population

PubMed Central

Pilav, Amela; Pojskić, Naris; Ahatović, Anesa; Džehverović, Mirela; Čakar, Jasmina; Marjanović, Damir

2017-01-01

Aim To determine newest the most accurate allele frequencies for 15 short tandem repeat (STR) loci in the Bosnian and Herzegovinian population, calculate statistical parameters, and compare them with the relevant data for seven neighboring populations. Methods Genomic DNA was obtained from buccal swabs of 1000 unrelated individuals from all regions of Bosnia and Herzegovina. Genotyping was performed using PowerPlex® 16 System to obtain allele frequencies for 15 polymorphic STR loci including D3S1358, TH01, D21S11, D18S51, Penta E, D5S818, D13S317, D7S820, D16S539, CSF1PO, Penta D, vWA, D8S1179, TPOX, and FGA. The calculated allele frequencies were also compared with the data from neighboring populations. Results The highest detected value of polymorphism information content (PIC) was detected at the PentaE locus, whereas the lowest value was detected at the TPOX locus. The power of discrimination (PD) values had similar distribution, with Penta E showing the highest PD of 0.9788. While D18S51 had the highest value of power of exclusion (PE), the lowest PE value was detected at the TPOX locus. Conclusion Upon comparison of Bosnian and Herzegovinian population data with those of seven neighboring populations, the highest allele frequency differentiation was noticed between Bosnian and Herzegovinian and Turkish population at 5 loci, the most informative of which was Penta E. The neighbor-joining dendrogram constructed on the basis of genetic distance showed grouping of Slovenian, Austrian, Hungarian, and Croatian populations. Bosnian and Herzegovinian population was between the mentioned cluster and Serbian population. To determine more accurate distribution of allelic frequencies and forensic parameters, our study included 1000 unrelated individuals from all regions of Bosnia and Herzegovina, and our findings demonstrated the applicability of these markers in both forensics and future population genetic studies. PMID:28613042

Allele frequencies of 15 STR loci in Bosnian and Herzegovinian population.

PubMed

Pilav, Amela; Pojskić, Naris; Ahatović, Anesa; Džehverović, Mirela; Čakar, Jasmina; Marjanović, Damir

2017-06-14

To determine newest the most accurate allele frequencies for 15 short tandem repeat (STR) loci in the Bosnian and Herzegovinian population, calculate statistical parameters, and compare them with the relevant data for seven neighboring populations. Genomic DNA was obtained from buccal swabs of 1000 unrelated individuals from all regions of Bosnia and Herzegovina. Genotyping was performed using PowerPlex® 16 System to obtain allele frequencies for 15 polymorphic STR loci including D3S1358, TH01, D21S11, D18S51, Penta E, D5S818, D13S317, D7S820, D16S539, CSF1PO, Penta D, vWA, D8S1179, TPOX, and FGA. The calculated allele frequencies were also compared with the data from neighboring populations. The highest detected value of polymorphism information content (PIC) was detected at the PentaE locus, whereas the lowest value was detected at the TPOX locus. The power of discrimination (PD) values had similar distribution, with Penta E showing the highest PD of 0.9788. While D18S51 had the highest value of power of exclusion (PE), the lowest PE value was detected at the TPOX locus. Upon comparison of Bosnian and Herzegovinian population data with those of seven neighboring populations, the highest allele frequency differentiation was noticed between Bosnian and Herzegovinian and Turkish population at 5 loci, the most informative of which was Penta E. The neighbor-joining dendrogram constructed on the basis of genetic distance showed grouping of Slovenian, Austrian, Hungarian, and Croatian populations. Bosnian and Herzegovinian population was between the mentioned cluster and Serbian population. To determine more accurate distribution of allelic frequencies and forensic parameters, our study included 1000 unrelated individuals from all regions of Bosnia and Herzegovina, and our findings demonstrated the applicability of these markers in both forensics and future population genetic studies.

A Physics-Based Engineering Methodology for Calculating Soft Error Rates of Bulk CMOS and SiGe Heterojunction Bipolar Transistor Integrated Circuits

NASA Astrophysics Data System (ADS)

Fulkerson, David E.

2010-02-01

This paper describes a new methodology for characterizing the electrical behavior and soft error rate (SER) of CMOS and SiGe HBT integrated circuits that are struck by ions. A typical engineering design problem is to calculate the SER of a critical path that commonly includes several circuits such as an input buffer, several logic gates, logic storage, clock tree circuitry, and an output buffer. Using multiple 3D TCAD simulations to solve this problem is too costly and time-consuming for general engineering use. The new and simple methodology handles the problem with ease by simple SPICE simulations. The methodology accurately predicts the measured threshold linear energy transfer (LET) of a bulk CMOS SRAM. It solves for circuit currents and voltage spikes that are close to those predicted by expensive 3D TCAD simulations. It accurately predicts the measured event cross-section vs. LET curve of an experimental SiGe HBT flip-flop. The experimental cross section vs. frequency behavior and other subtle effects are also accurately predicted.

Impact of sampling strategy on stream load estimates in till landscape of the Midwest

USGS Publications Warehouse

Vidon, P.; Hubbard, L.E.; Soyeux, E.

2009-01-01

Accurately estimating various solute loads in streams during storms is critical to accurately determine maximum daily loads for regulatory purposes. This study investigates the impact of sampling strategy on solute load estimates in streams in the US Midwest. Three different solute types (nitrate, magnesium, and dissolved organic carbon (DOC)) and three sampling strategies are assessed. Regardless of the method, the average error on nitrate loads is higher than for magnesium or DOC loads, and all three methods generally underestimate DOC loads and overestimate magnesium loads. Increasing sampling frequency only slightly improves the accuracy of solute load estimates but generally improves the precision of load calculations. This type of investigation is critical for water management and environmental assessment so error on solute load calculations can be taken into account by landscape managers, and sampling strategies optimized as a function of monitoring objectives. ?? 2008 Springer Science+Business Media B.V.

Three-dimensional magnetotelluric inversion including topography using deformed hexahedral edge finite elements, direct solvers and data space Gauss-Newton, parallelized on SMP computers

NASA Astrophysics Data System (ADS)

Kordy, M. A.; Wannamaker, P. E.; Maris, V.; Cherkaev, E.; Hill, G. J.

2014-12-01

We have developed an algorithm for 3D simulation and inversion of magnetotelluric (MT) responses using deformable hexahedral finite elements that permits incorporation of topography. Direct solvers parallelized on symmetric multiprocessor (SMP), single-chassis workstations with large RAM are used for the forward solution, parameter jacobians, and model update. The forward simulator, jacobians calculations, as well as synthetic and real data inversion are presented. We use first-order edge elements to represent the secondary electric field (E), yielding accuracy O(h) for E and its curl (magnetic field). For very low frequency or small material admittivity, the E-field requires divergence correction. Using Hodge decomposition, correction may be applied after the forward solution is calculated. It allows accurate E-field solutions in dielectric air. The system matrix factorization is computed using the MUMPS library, which shows moderately good scalability through 12 processor cores but limited gains beyond that. The factored matrix is used to calculate the forward response as well as the jacobians of field and MT responses using the reciprocity theorem. Comparison with other codes demonstrates accuracy of our forward calculations. We consider a popular conductive/resistive double brick structure and several topographic models. In particular, the ability of finite elements to represent smooth topographic slopes permits accurate simulation of refraction of electromagnetic waves normal to the slopes at high frequencies. Run time tests indicate that for meshes as large as 150x150x60 elements, MT forward response and jacobians can be calculated in ~2.5 hours per frequency. For inversion, we implemented data space Gauss-Newton method, which offers reduction in memory requirement and a significant speedup of the parameter step versus model space approach. For dense matrix operations we use tiling approach of PLASMA library, which shows very good scalability. In synthetic inversions we examine the importance of including the topography in the inversion and we test different regularization schemes using weighted second norm of model gradient as well as inverting for a static distortion matrix following Miensopust/Avdeeva approach. We also apply our algorithm to invert MT data collected at Mt St Helens.

Laser pulse coded signal frequency measuring device based on DSP and CPLD

NASA Astrophysics Data System (ADS)

Zhang, Hai-bo; Cao, Li-hua; Geng, Ai-hui; Li, Yan; Guo, Ru-hai; Wang, Ting-feng

2011-06-01

Laser pulse code is an anti-jamming measures used in semi-active laser guided weapons. On account of the laser-guided signals adopting pulse coding mode and the weak signal processing, it need complex calculations in the frequency measurement process according to the laser pulse code signal time correlation to meet the request in optoelectronic countermeasures in semi-active laser guided weapons. To ensure accurately completing frequency measurement in a short time, it needed to carry out self-related process with the pulse arrival time series composed of pulse arrival time, calculate the signal repetition period, and then identify the letter type to achieve signal decoding from determining the time value, number and rank number in a signal cycle by Using CPLD and DSP for signal processing chip, designing a laser-guided signal frequency measurement in the pulse frequency measurement device, improving the signal processing capability through the appropriate software algorithms. In this article, we introduced the principle of frequency measurement of the device, described the hardware components of the device, the system works and software, analyzed the impact of some system factors on the accuracy of the measurement. The experimental results indicated that this system improve the accuracy of the measurement under the premise of volume, real-time, anti-interference, low power of the laser pulse frequency measuring device. The practicality of the design, reliability has been demonstrated from the experimental point of view.

Frequency-chirp rates of harmonics driven by a few-cycle pulse

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murakami, M.; Mauritsson, J.; Gaarde, M.B.

2005-08-15

We present numerical calculations of the time-frequency characteristics of cutoff harmonics generated by few-cycle laser pulses. We find that for driving pulses as short as three optical cycles, the adiabatic prediction for the harmonic chirp rate is very accurate. This negative chirp is so large that the resulting bandwidth causes substantial overlap between neighboring harmonics, and the harmonic phase therefore appears to not vary in time or frequency. By adding a compensating positive chirp to the driving pulse, which reduces the harmonic bandwidth and allows for the appearance of the negative chirp, we can measure the harmonic chirp rates. Wemore » also find that the positive chirp on the driving pulse causes the harmonics to shift down in frequency. We show that this counterintuitive result is caused by the change in the strong field continuum dynamics introduced by the variation of the driving frequency with time.« less

Ultralow-frequency collective compression mode and strong interlayer coupling in multilayer black phosphorus

DOE PAGES

Dong, Shan; Zhang, Anmin; Liu, Kai; ...

2016-02-26

The recent renaissance of black phosphorus (BP) as a two-dimensional (2D) layered material has generated tremendous interest, but its unique structural characters underlying many of its outstanding properties still need elucidation. Here we report Raman measurements that reveal an ultralow-frequency collective compression mode (CCM) in BP, which is unprecedented among similar 2D layered materials. This novel CCM indicates an unusually strong interlayer coupling, and this result is quantitatively supported by a phonon frequency analysis and first-principles calculations. Moreover, the CCM and another branch of low-frequency Raman modes shift sensitively with changing number of layers, allowing an accurate determination of themore » thickness up to tens of atomic layers, which is considerably higher than previously achieved by using high-frequency Raman modes. Lastly, these findings offer fundamental insights and practical tools for further exploration of BP as a highly promising new 2D semiconductor.« less

Improved argument-FFT frequency offset estimation for QPSK coherent optical Systems

NASA Astrophysics Data System (ADS)

Han, Jilong; Li, Wei; Yuan, Zhilin; Li, Haitao; Huang, Liyan; Hu, Qianggao

2016-02-01

A frequency offset estimation (FOE) algorithm based on fast Fourier transform (FFT) of the signal's argument is investigated, which does not require removing the modulated data phase. In this paper, we analyze the flaw of the argument-FFT algorithm and propose a combined FOE algorithm, in which the absolute of frequency offset (FO) is accurately calculated by argument-FFT algorithm with a relatively large number of samples and the sign of FO is determined by FFT-based interpolation discrete Fourier transformation (DFT) algorithm with a relatively small number of samples. Compared with the previous algorithms based on argument-FFT, the proposed one has low complexity and can still effectively work with a relatively less number of samples.

Ultrasound attenuation estimation using backscattered echoes from multiple sources.

PubMed

Bigelow, Timothy A

2008-08-01

The objective of this study was to devise an algorithm that can accurately estimate the attenuation along the propagation path (i.e., the total attenuation) from backscattered echoes. It was shown that the downshift in the center frequency of the backscattered ultrasound echoes compared to echoes obtained in a water bath was calculated to have the form Deltaf=mf(o)+b after normalizing with respect to the source bandwidth where m depends on the correlation length, b depends on the total attenuation, and f(o) is the center frequency of the source as measured from a reference echo. Therefore, the total attenuation can be determined independent of the scatterer correlation length by measuring the downshift in center frequency from multiple sources (i.e., different f(o)) and fitting a line to the measured shifts versus f(o). The intercept of the line gives the total attenuation along the propagation path. The calculations were verified using computer simulations of five spherically focused sources with 50% bandwidths and center frequencies of 6, 8, 10, 12, and 14 MHz. The simulated tissue had Gaussian scattering structures with effective radii of 25 mum placed at a density of 250 mm(3). The attenuation of the tissue was varied from 0.1 to 0.9 dB / cm-MHz. The error in the attenuation along the propagation path ranged from -3.5+/-14.7% for a tissue attenuation of 0.1 dB / cm-MHz to -7.0+/-3.1% for a tissue attenuation of 0.9 dB / cm-MHz demonstrating that the attenuation along the propagation path could be accurately determined using backscattered echoes from multiple sources using the derived algorithm.

Simulation of crash tests for high impact levels of a new bridge safety barrier

NASA Astrophysics Data System (ADS)

Drozda, Jiří; Rotter, Tomáš

2017-09-01

The purpose is to show the opportunity of a non-linear dynamic impact simulation and to explain the possibility of using finite element method (FEM) for developing new designs of safety barriers. The main challenge is to determine the means to create and validate the finite element (FE) model. The results of accurate impact simulations can help to reduce necessary costs for developing of a new safety barrier. The introductory part deals with the creation of the FE model, which includes the newly-designed safety barrier and focuses on the application of an experimental modal analysis (EMA). The FE model has been created in ANSYS Workbench and is formed from shell and solid elements. The experimental modal analysis, which was performed on a real pattern, was employed for measuring the modal frequencies and shapes. After performing the EMA, the FE mesh was calibrated after comparing the measured modal frequencies with the calculated ones. The last part describes the process of the numerical non-linear dynamic impact simulation in LS-DYNA. This simulation was validated after comparing the measured ASI index with the calculated ones. The aim of the study is to improve professional public knowledge about dynamic non-linear impact simulations. This should ideally lead to safer, more accurate and profitable designs.

Inversion of Surface-wave Dispersion Curves due to Low-velocity-layer Models

NASA Astrophysics Data System (ADS)

Shen, C.; Xia, J.; Mi, B.

2016-12-01

A successful inversion relies on exact forward modeling methods. It is a key step to accurately calculate multi-mode dispersion curves of a given model in high-frequency surface-wave (Rayleigh wave and Love wave) methods. For normal models (shear (S)-wave velocity increasing with depth), their theoretical dispersion curves completely match the dispersion spectrum that is generated based on wave equation. For models containing a low-velocity-layer, however, phase velocities calculated by existing forward-modeling algorithms (e.g. Thomson-Haskell algorithm, Knopoff algorithm, fast vector-transfer algorithm and so on) fail to be consistent with the dispersion spectrum at a high frequency range. They will approach a value that close to the surface-wave velocity of the low-velocity-layer under the surface layer, rather than that of the surface layer when their corresponding wavelengths are short enough. This phenomenon conflicts with the characteristics of surface waves, which results in an erroneous inverted model. By comparing the theoretical dispersion curves with simulated dispersion energy, we proposed a direct and essential solution to accurately compute surface-wave phase velocities due to low-velocity-layer models. Based on the proposed forward modeling technique, we can achieve correct inversion for these types of models. Several synthetic data proved the effectiveness of our method.

Scaled Hartree-Fock force field calculations for organothallium compounds: Normal-mode analysis for TlCH sub 3 Tl(CH sub 3 ) sub 2 sup + , Tl(CH sub 3 ) sub 3 , Tl(CH sub 3 ) sub 2 Br, and Tl(CH sub 3 ) sub 4 sup minus

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schwerdtfeger, P.; Bowmaker, G.A.; Boyd, P.D.W.

1990-02-01

In a recent paper we presented Hartree-Fock (HF) calculations for aliphatic organothallium compounds. The diagonal HF force constants obtained from a Fletcher-Powell geometry optimization are now used for a normal-mode analysis of TlCH{sub 3}, Tl(CH{sub 3}){sub 2}{sup +}, Tl(CH{sub 3}){sub 3}, Tl(CH{sub 3}){sub 2}Br, and Tl(CH{sub 3}){sub 4}{sup {minus}}. In order to calculate frequencies comparable to experimental values, the HF force field has been scaled by using scaling factors obtained from experimental infrared and Raman measurements on Tl(CH{sub 3}){sub 2}{sup +} and TlBr. The vibrational spectra of Tl(CH{sub 3}){sub 2}{sup +} were remeasured (infrared and Raman) in order to obtainmore » an accurate force field. Predictions are made for the vibrational spectrum of the as yet undetected TlCH{sub 3} molecule. Experimental infrared and Raman results for Tl(CH{sub 3}){sub 3} compare reasonably well with our calculated frequencies. Relativistic and correlation effects are analyzed for the vibrational frequencies of Tl(CH{sub 3}){sub 2}{sup +}.« less

High-precision coseismic displacement estimation with a single-frequency GPS receiver

NASA Astrophysics Data System (ADS)

Guo, Bofeng; Zhang, Xiaohong; Ren, Xiaodong; Li, Xingxing

2015-07-01

To improve the performance of Global Positioning System (GPS) in the earthquake/tsunami early warning and rapid response applications, minimizing the blind zone and increasing the stability and accuracy of both the rapid source and rupture inversion, the density of existing GPS networks must be increased in the areas at risk. For economic reasons, low-cost single-frequency receivers would be preferable to make the sparse dual-frequency GPS networks denser. When using single-frequency GPS receivers, the main problem that must be solved is the ionospheric delay, which is a critical factor when determining accurate coseismic displacements. In this study, we introduce a modified Satellite-specific Epoch-differenced Ionospheric Delay (MSEID) model to compensate for the effect of ionospheric error on single-frequency GPS receivers. In the MSEID model, the time-differenced ionospheric delays observed from a regional dual-frequency GPS network to a common satellite are fitted to a plane rather than part of a sphere, and the parameters of this plane are determined by using the coordinates of the stations. When the parameters are known, time-differenced ionospheric delays for a single-frequency GPS receiver could be derived from the observations of those dual-frequency receivers. Using these ionospheric delay corrections, coseismic displacements of a single-frequency GPS receiver can be accurately calculated based on time-differenced carrier-phase measurements in real time. The performance of the proposed approach is validated using 5 Hz GPS data collected during the 2012 Nicoya Peninsula Earthquake (Mw 7.6, 2012 September 5) in Costa Rica. This shows that the proposed approach improves the accuracy of the displacement of a single-frequency GPS station, and coseismic displacements with an accuracy of a few centimetres are achieved over a 10-min interval.

UNAERO: A package of FORTRAN subroutines for approximating unsteady aerodynamics in the time domain

NASA Technical Reports Server (NTRS)

Dunn, H. J.

1985-01-01

This report serves as an instruction and maintenance manual for a collection of CDC CYBER FORTRAN IV subroutines for approximating the unsteady aerodynamic forces in the time domain. The result is a set of constant-coefficient first-order differential equations that approximate the dynamics of the vehicle. Provisions are included for adjusting the number of modes used for calculating the approximations so that an accurate approximation is generated. The number of data points at different values of reduced frequency can also be varied to adjust the accuracy of the approximation over the reduced-frequency range. The denominator coefficients of the approximation may be calculated by means of a gradient method or a least-squares approximation technique. Both the approximation methods use weights on the residual error. A new set of system equations, at a different dynamic pressure, can be generated without the approximations being recalculated.

Normal mode and experimental analysis of TNT Raman spectrum

NASA Astrophysics Data System (ADS)

Liu, Yuemin; Perkins, Richard; Liu, Yucheng; Tzeng, Nianfeng

2017-04-01

In this study, a Raman spectrum of TNT was characterized through experiments and simulated using 22 hybrid density functional theory (DFT) methods. Among the different hybrid DFT methods, it was found that the most accurate simulation results of the Raman shift frequency were calculated by the O3LYP method. However, the deviations of the calculated Raman frequencies from the experimental value showed no dependency on the abilities of the DFT methods in recovering the correlation energy. The accuracies of the DFT methods in predicting the Raman bands are probably determined by the numerical grid and convergence criteria for optimizations of each DFT method. It was also decided that the prominent Raman shift 1362 cm-1 is mainly caused by symmetric stretching of the 4-nitro groups. Findings of this study can facilitate futuristic development of more effective surface enhanced Raman spectroscopy/scattering (SERS) substrates for explosive characterization and detection.

Radio Frequency Mass Gauging of Propellants

NASA Technical Reports Server (NTRS)

Zimmerli, Gregory A.; Vaden, Karl R.; Herlacher, Michael D.; Buchanan, David A.; VanDresar, Neil T.

2007-01-01

A combined experimental and computer simulation effort was conducted to measure radio frequency (RF) tank resonance modes in a dewar partially filled with liquid oxygen, and compare the measurements with numerical simulations. The goal of the effort was to demonstrate that computer simulations of a tank's electromagnetic eigenmodes can be used to accurately predict ground-based measurements, thereby providing a computational tool for predicting tank modes in a low-gravity environment. Matching the measured resonant frequencies of several tank modes with computer simulations can be used to gauge the amount of liquid in a tank, thus providing a possible method to gauge cryogenic propellant tanks in low-gravity. Using a handheld RF spectrum analyzer and a small antenna in a 46 liter capacity dewar for experimental measurements, we have verified that the four lowest transverse magnetic eigenmodes can be accurately predicted as a function of liquid oxygen fill level using computer simulations. The input to the computer simulations consisted of tank dimensions, and the dielectric constant of the fluid. Without using any adjustable parameters, the calculated and measured frequencies agree such that the liquid oxygen fill level was gauged to within 2 percent full scale uncertainty. These results demonstrate the utility of using electromagnetic simulations to form the basis of an RF mass gauging technology with the power to simulate tank resonance frequencies from arbitrary fluid configurations.

A priori mesh grading for the numerical calculation of the head-related transfer functions

PubMed Central

Ziegelwanger, Harald; Kreuzer, Wolfgang; Majdak, Piotr

2017-01-01

Head-related transfer functions (HRTFs) describe the directional filtering of the incoming sound caused by the morphology of a listener’s head and pinnae. When an accurate model of a listener’s morphology exists, HRTFs can be calculated numerically with the boundary element method (BEM). However, the general recommendation to model the head and pinnae with at least six elements per wavelength renders the BEM as a time-consuming procedure when calculating HRTFs for the full audible frequency range. In this study, a mesh preprocessing algorithm is proposed, viz., a priori mesh grading, which reduces the computational costs in the HRTF calculation process significantly. The mesh grading algorithm deliberately violates the recommendation of at least six elements per wavelength in certain regions of the head and pinnae and varies the size of elements gradually according to an a priori defined grading function. The evaluation of the algorithm involved HRTFs calculated for various geometric objects including meshes of three human listeners and various grading functions. The numerical accuracy and the predicted sound-localization performance of calculated HRTFs were analyzed. A-priori mesh grading appeared to be suitable for the numerical calculation of HRTFs in the full audible frequency range and outperformed uniform meshes in terms of numerical errors, perception based predictions of sound-localization performance, and computational costs. PMID:28239186

Modeling the utility of binaural cues for underwater sound localization.

PubMed

Schneider, Jennifer N; Lloyd, David R; Banks, Patchouly N; Mercado, Eduardo

2014-06-01

The binaural cues used by terrestrial animals for sound localization in azimuth may not always suffice for accurate sound localization underwater. The purpose of this research was to examine the theoretical limits of interaural timing and level differences available underwater using computational and physical models. A paired-hydrophone system was used to record sounds transmitted underwater and recordings were analyzed using neural networks calibrated to reflect the auditory capabilities of terrestrial mammals. Estimates of source direction based on temporal differences were most accurate for frequencies between 0.5 and 1.75 kHz, with greater resolution toward the midline (2°), and lower resolution toward the periphery (9°). Level cues also changed systematically with source azimuth, even at lower frequencies than expected from theoretical calculations, suggesting that binaural mechanical coupling (e.g., through bone conduction) might, in principle, facilitate underwater sound localization. Overall, the relatively limited ability of the model to estimate source position using temporal and level difference cues underwater suggests that animals such as whales may use additional cues to accurately localize conspecifics and predators at long distances. Copyright © 2014 Elsevier B.V. All rights reserved.

Maintenance of time and frequency in the Jet Propulsion Laboratory's Deep Space Network using the Global Positioning System

NASA Technical Reports Server (NTRS)

Clements, P. A.; Borutzki, S. E.; Kirk, A.

1984-01-01

The Deep Space Network (DSN), managed by the Jet Propulsion Laboratory for NASA, must maintain time and frequency within specified limits in order to accurately track the spacecraft engaged in deep space exploration. Various methods are used to coordinate the clocks among the three tracking complexes. These methods include Loran-C, TV Line 10, Very Long Baseline Interferometry (VLBI), and the Global Positioning System (GPS). Calculations are made to obtain frequency offsets and Allan variances. These data are analyzed and used to monitor the performance of the hydrogen masers that provide the reference frequencies for the DSN Frequency and Timing System (DFT). Areas of discussion are: (1) a brief history of the GPS timing receivers in the DSN, (2) a description of the data and information flow, (3) data on the performance of the DSN master clocks and GPS measurement system, and (4) a description of hydrogen maser frequency steering using these data.

Time-Accurate Simulations and Acoustic Analysis of Slat Free-Shear Layer

NASA Technical Reports Server (NTRS)

Khorrami, Mehdi R.; Singer, Bart A.; Berkman, Mert E.

2001-01-01

A detailed computational aeroacoustic analysis of a high-lift flow field is performed. Time-accurate Reynolds Averaged Navier-Stokes (RANS) computations simulate the free shear layer that originates from the slat cusp. Both unforced and forced cases are studied. Preliminary results show that the shear layer is a good amplifier of disturbances in the low to mid-frequency range. The Ffowcs-Williams and Hawkings equation is solved to determine the acoustic field using the unsteady flow data from the RANS calculations. The noise radiated from the excited shear layer has a spectral shape qualitatively similar to that obtained from measurements in a corresponding experimental study of the high-lift system.

A Broadband Microwave Radiometer Technique at X-band for Rain and Drop Size Distribution Estimation

NASA Technical Reports Server (NTRS)

Meneghini, R.

2005-01-01

Radiometric brightess temperatures below about 12 GHz provide accurate estimates of path attenuation through precipitation and cloud water. Multiple brightness temperature measurements at X-band frequencies can be used to estimate rainfall rate and parameters of the drop size distribution once correction for cloud water attenuation is made. Employing a stratiform storm model, calculations of the brightness temperatures at 9.5, 10 and 12 GHz are used to simulate estimates of path-averaged median mass diameter, number concentration and rainfall rate. The results indicate that reasonably accurate estimates of rainfall rate and information on the drop size distribution can be derived over ocean under low to moderate wind speed conditions.

Computational Study of Near-limit Propagation of Detonation in Hydrogen-air Mixtures

NASA Technical Reports Server (NTRS)

Yungster, S.; Radhakrishnan, K.

2002-01-01

A computational investigation of the near-limit propagation of detonation in lean and rich hydrogen-air mixtures is presented. The calculations were carried out over an equivalence ratio range of 0.4 to 5.0, pressures ranging from 0.2 bar to 1.0 bar and ambient initial temperature. The computations involved solution of the one-dimensional Euler equations with detailed finite-rate chemistry. The numerical method is based on a second-order spatially accurate total-variation-diminishing (TVD) scheme, and a point implicit, first-order-accurate, time marching algorithm. The hydrogen-air combustion was modeled with a 9-species, 19-step reaction mechanism. A multi-level, dynamically adaptive grid was utilized in order to resolve the structure of the detonation. The results of the computations indicate that when hydrogen concentrations are reduced below certain levels, the detonation wave switches from a high-frequency, low amplitude oscillation mode to a low frequency mode exhibiting large fluctuations in the detonation wave speed; that is, a 'galloping' propagation mode is established.

Lunar-edge based on-orbit modulation transfer function (MTF) measurement

NASA Astrophysics Data System (ADS)

Cheng, Ying; Yi, Hongwei; Liu, Xinlong

2017-10-01

Modulation transfer function (MTF) is an important parameter for image quality evaluation of on-orbit optical image systems. Various methods have been proposed to determine the MTF of an imaging system which are based on images containing point, pulse and edge features. In this paper, the edge of the moon can be used as a high contrast target to measure on-orbit MTF of image systems based on knife-edge methods. The proposed method is an extension of the ISO 12233 Slanted-edge Spatial Frequency Response test, except that the shape of the edge is a circular arc instead of a straight line. In order to get more accurate edge locations and then obtain a more authentic edge spread function (ESF), we choose circular fitting method based on least square to fit lunar edge in sub-pixel edge detection process. At last, simulation results show that the MTF value at Nyquist frequency calculated using our lunar edge method is reliable and accurate with error less than 2% comparing with theoretical MTF value.

Response of capacitive micromachined ultrasonic transducers

NASA Astrophysics Data System (ADS)

Ge, Lifeng

2008-10-01

Capacitive micromachined ultrasonic transducers (CMUTs) have been developed for airborne ultrasonic applications, acoustic imaging, and chemical and biological detections. Much attention is also paid how to optimize their performance, so that the accurate simulation of the transmitting response of the CMUTs becomes extremely significant. This paper focuses on determining the total input mechanical impedance accountings for damping, and its resistance part is obtained by the calculated natural frequency and equivalent lumped parameters, and the typical 3-dB bandwidth. Thus, the transmitting response can be calculated by using the input mechanical impedance. Moreover, the equivalent electrical circuit can be also established by the determined lumped parameters.

C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1-6 of the Periodic Table.

PubMed

Gould, Tim; Bučko, Tomáš

2016-08-09

Using time-dependent density functional theory (TDDFT) with exchange kernels, we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table. These are then integrated over frequency to produce C6 coefficients. Results are presented under different models: straight TDDFT calculations using two different kernels; "benchmark" TDDFT calculations corrected by more accurate quantum chemical and experimental data; and "benchmark" TDDFT with frozen orbital anions. Parametrizations are presented for 411+ atoms and ions, allowing results to be easily used by other researchers. A curious relationship, C6,XY ∝ [αX(0)αY(0)](0.73), is found between C6 coefficients and static polarizabilities α(0). The relationship C6,XY = 2C6,XC6,Y/[(αX/αY)C6,Y + (αY/αX)C6,X] is tested and found to work well (<5% errors) in ∼80% of the cases, but can break down badly (>30% errors) in a small fraction of cases.

Experimental and Theoretical Modal Analysis of Full-Sized Wood Composite Panels Supported on Four Nodes

PubMed Central

Guan, Cheng; Zhang, Houjiang; Wang, Xiping; Miao, Hu; Zhou, Lujing; Liu, Fenglu

2017-01-01

Key elastic properties of full-sized wood composite panels (WCPs) must be accurately determined not only for safety, but also serviceability demands. In this study, the modal parameters of full-sized WCPs supported on four nodes were analyzed for determining the modulus of elasticity (E) in both major and minor axes, as well as the in-plane shear modulus of panels by using a vibration testing method. The experimental modal analysis was conducted on three full-sized medium-density fiberboard (MDF) and three full-sized particleboard (PB) panels of three different thicknesses (12, 15, and 18 mm). The natural frequencies and mode shapes of the first nine modes of vibration were determined. Results from experimental modal testing were compared with the results of a theoretical modal analysis. A sensitivity analysis was performed to identify the sensitive modes for calculating E (major axis: Ex and minor axis: Ey) and the in-plane shear modulus (Gxy) of the panels. Mode shapes of the MDF and PB panels obtained from modal testing are in a good agreement with those from theoretical modal analyses. A strong linear relationship exists between the measured natural frequencies and the calculated frequencies. The frequencies of modes (2, 0), (0, 2), and (2, 1) under the four-node support condition were determined as the characteristic frequencies for calculation of Ex, Ey, and Gxy of full-sized WCPs. The results of this study indicate that the four-node support can be used in free vibration test to determine the elastic properties of full-sized WCPs. PMID:28773043

Raman spectroscopy and lattice dynamics of MgSiO3-perovskite at high pressure

NASA Astrophysics Data System (ADS)

Hemley, R. J.; Cohen, R. E.; Yeganeh-Haeri, A.; Mao, H. K.; Weidner, D. J.; Ito, E.

Vibrational Raman spectra have been obtained for 50 to 100 μm single crystals of MgSiO3 perovskite in situ at high pressure. Seven bands were tracked as a function of pressure to 26 GPa using a diamond-anvil high-pressure cell with rare-gas pressure-transmitting media. The frequency shifts with pressure are positive, and no soft modes were observed, in agreement with the present and previous lattice dynamics calculations. Zero-pressure frequency shifts (dυi/dP)0 vary between 1.7 and 4.2 cm-1/GPa, which contrasts with the uniform shift of 2.6 cm-1/GPa for modes measured in high-pressure mid-infrared spectra. The mode-Grüneisen parameters γi, determined from the present data span the range 1.6-1.9, and are generally higher than those reported in the infrared study. The Raman data are interpreted using the lattice dynamics calculated from the potential-induced breathing (PIB) model, a Gordon-Kim approach that includes the effects of charge relaxation on the dynamics. Good agreement with the experimentally determined frequencies is obtained, particularly in the lower frequency range, in comparison with previous rigid-ion results. The high thermal expansivity for MgSiO3-perovskite is shown to be due to the comparatively high values for γi associated with the lower frequency modes. Thermal weighting of the individual γi is required for an accurate calculation of the thermal Grüneisen parameter γTH and thermal expansivity.

Low-frequency sound propagation modeling over a locally-reacting boundary using the parabolic approximation

NASA Technical Reports Server (NTRS)

Robertson, J. S.; Siegman, W. L.; Jacobson, M. J.

1989-01-01

There is substantial interest in the analytical and numerical modeling of low-frequency, long-range atmospheric acoustic propagation. Ray-based models, because of frequency limitations, do not always give an adequate prediction of quantities such as sound pressure or intensity levels. However, the parabolic approximation method, widely used in ocean acoustics, and often more accurate than ray models for lower frequencies of interest, can be applied to acoustic propagation in the atmosphere. Modifications of an existing implicit finite-difference implementation for computing solutions to the parabolic approximation are discussed. A locally-reacting boundary is used together with a one-parameter impedance model. Intensity calculations are performed for a number of flow resistivity values in both quiescent and windy atmospheres. Variations in the value of this parameter are shown to have substantial effects on the spatial variation of the acoustic signal.

Investigation and Characterization of Acoustic Emissions of Tornadoes Using Arrays of Infrasound Sensors

NASA Astrophysics Data System (ADS)

Frazier, W. G.; Talmadge, C. L.; Waxler, R.; Knupp, K. R.; Goudeau, B.; Hetzer, C. H.

2017-12-01

Working in co-ordination with the NOAA Vortex Southeast (Vortex SE) research program, 9 infrasound sensor arrays were deployed at fixed sites across North Alabama, South-central Tennessee, and Northwest Georgia during March and April of 2017, to investigate the emission and characterization of infrasonic acoustic energy from tornadoes and related phenomena. Each array consisted of seven broadband acoustic sensors with calibrated frequency response from 0.02 Hz to 200 Hz. The arrays were configured in a pattern such that accurate bearings to acoustic sources could be obtained over a broad range of frequencies (nominally from 1 Hz to 100 Hz). Data were collected synchronously at a rate of 1000 samples per second. On 22 April 2017 a line of strong storms passed directly through the area being monitored producing at least three verified tornadoes. Two of these were rated at EF0 and the other an EF1. Subsequent processing of the data from several of the arrays revealed acoustic emissions from the tornadic storms ranging in frequencies below 1 Hz to frequencies greater than 10 Hz. Accurate bearings to the storms have been calculated from distances greater than 60 km. Preliminary analysis has revealed that continuous emissions occurred prior to the estimated touchdown times, while the storms were on the ground, and for short periods after the tornadoes lifted; however, the strongest emissions appeared to occur while the storms were on the ground. One of the storms passed near two arrays simultaneously, and therefore accurate an accurate track of the storm as it moved has been obtained only using the infrasound measurements. Initial results from the analysis of the infrasound data will be presented. Under Vortex SE meteorological data was collected on a large suite of sensors. Correlations between the infrasound data and the meteorological data will be investigated and discussed.

An Improved Spectral Analysis Method for Fatigue Damage Assessment of Details in Liquid Cargo Tanks

NASA Astrophysics Data System (ADS)

Zhao, Peng-yuan; Huang, Xiao-ping

2018-03-01

Errors will be caused in calculating the fatigue damages of details in liquid cargo tanks by using the traditional spectral analysis method which is based on linear system, for the nonlinear relationship between the dynamic stress and the ship acceleration. An improved spectral analysis method for the assessment of the fatigue damage in detail of a liquid cargo tank is proposed in this paper. Based on assumptions that the wave process can be simulated by summing the sinusoidal waves in different frequencies and the stress process can be simulated by summing the stress processes induced by these sinusoidal waves, the stress power spectral density (PSD) is calculated by expanding the stress processes induced by the sinusoidal waves into Fourier series and adding the amplitudes of each harmonic component with the same frequency. This analysis method can take the nonlinear relationship into consideration and the fatigue damage is then calculated based on the PSD of stress. Take an independent tank in an LNG carrier for example, the accuracy of the improved spectral analysis method is proved much better than that of the traditional spectral analysis method by comparing the calculated damage results with the results calculated by the time domain method. The proposed spectral analysis method is more accurate in calculating the fatigue damages in detail of ship liquid cargo tanks.

Model-free iterative control of repetitive dynamics for high-speed scanning in atomic force microscopy.

PubMed

Li, Yang; Bechhoefer, John

2009-01-01

We introduce an algorithm for calculating, offline or in real time and with no explicit system characterization, the feedforward input required for repetitive motions of a system. The algorithm is based on the secant method of numerical analysis and gives accurate motion at frequencies limited only by the signal-to-noise ratio and the actuator power and range. We illustrate the secant-solver algorithm on a stage used for atomic force microscopy.

Chemistry by Way of Density Functional Theory

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Partridge, Harry; Langohff, Stephen R.; Arnold, James O. (Technical Monitor)

1996-01-01

In this work we demonstrate that density functional theory (DFT) methods make an important contribution to understanding chemical systems and are an important additional method for the computational chemist. We report calibration calculations obtained with different functionals for the 55 G2 molecules to justify our selection of the B3LYP functional. We show that accurate geometries and vibrational frequencies obtained at the B3LYP level can be combined with traditional methods to simplify the calculation of accurate heats of formation. We illustrate the application of the B3LYP approach to a variety of chemical problems from the vibrational frequencies of polycyclic aromatic hydrocarbons to transition metal systems. We show that the B3LYP method typically performs better than the MP2 method at a significantly lower computational cost. Thus the B3LYP method allows us to extend our studies to much larger systems while maintaining a high degree of accuracy. We show that for transition metal systems, the B3LYP bond energies are typically of sufficient accuracy that they can be used to explain experimental trends and even differentiate between different experimental values. We show that for boron clusters the B3LYP energetics are not as good as for many of the other systems presented, but even in this case the B3LYP approach is able to help understand the experimental trends.

Highly Accurate Quantitative Analysis Of Enantiomeric Mixtures from Spatially Frequency Encoded 1H NMR Spectra.

PubMed

Plainchont, Bertrand; Pitoux, Daisy; Cyrille, Mathieu; Giraud, Nicolas

2018-02-06

We propose an original concept to measure accurately enantiomeric excesses on proton NMR spectra, which combines high-resolution techniques based on a spatial encoding of the sample, with the use of optically active weakly orienting solvents. We show that it is possible to simulate accurately dipolar edited spectra of enantiomers dissolved in a chiral liquid crystalline phase, and to use these simulations to calibrate integrations that can be measured on experimental data, in order to perform a quantitative chiral analysis. This approach is demonstrated on a chemical intermediate for which optical purity is an essential criterion. We find that there is a very good correlation between the experimental and calculated integration ratios extracted from G-SERF spectra, which paves the way to a general method of determination of enantiomeric excesses based on the observation of 1 H nuclei.

Flutter Analysis of a Transonic Fan

NASA Technical Reports Server (NTRS)

Srivastava, R.; Bakhle, M. A.; Keith, T. G., Jr.; Stefko, G. L.

2002-01-01

This paper describes the calculation of flutter stability characteristics for a transonic forward swept fan configuration using a viscous aeroelastic analysis program. Unsteady Navier-Stokes equations are solved on a dynamically deforming, body fitted, grid to obtain the aeroelastic characteristics using the energy exchange method. The non-zero inter-blade phase angle is modeled using phase-lagged boundary conditions. Results obtained show good correlation with measurements. It is found that the location of shock and variation of shock strength strongly influenced stability. Also, outboard stations primarily contributed to stability characteristics. Results demonstrate that changes in blade shape impact the calculated aerodynamic damping, indicating importance of using accurate blade operating shape under centrifugal and steady aerodynamic loading for flutter prediction. It was found that the calculated aerodynamic damping was relatively insensitive to variation in natural frequency.

Multiphysics modelling of the separation of suspended particles via frequency ramping of ultrasonic standing waves.

PubMed

Trujillo, Francisco J; Eberhardt, Sebastian; Möller, Dirk; Dual, Jurg; Knoerzer, Kai

2013-03-01

A model was developed to determine the local changes of concentration of particles and the formations of bands induced by a standing acoustic wave field subjected to a sawtooth frequency ramping pattern. The mass transport equation was modified to incorporate the effect of acoustic forces on the concentration of particles. This was achieved by balancing the forces acting on particles. The frequency ramping was implemented as a parametric sweep for the time harmonic frequency response in time steps of 0.1s. The physics phenomena of piezoelectricity, acoustic fields and diffusion of particles were coupled and solved in COMSOL Multiphysics™ (COMSOL AB, Stockholm, Sweden) following a three step approach. The first step solves the governing partial differential equations describing the acoustic field by assuming that the pressure field achieves a pseudo steady state. In the second step, the acoustic radiation force is calculated from the pressure field. The final step allows calculating the locally changing concentration of particles as a function of time by solving the modified equation of particle transport. The diffusivity was calculated as function of concentration following the Garg and Ruthven equation which describes the steep increase of diffusivity when the concentration approaches saturation. However, it was found that this steep increase creates numerical instabilities at high voltages (in the piezoelectricity equations) and high initial particle concentration. The model was simplified to a pseudo one-dimensional case due to computation power limitations. The predicted particle distribution calculated with the model is in good agreement with the experimental data as it follows accurately the movement of the bands in the centre of the chamber. Crown Copyright © 2012. Published by Elsevier B.V. All rights reserved.

Parallel computation of fluid-structural interactions using high resolution upwind schemes

NASA Astrophysics Data System (ADS)

Hu, Zongjun

An efficient and accurate solver is developed to simulate the non-linear fluid-structural interactions in turbomachinery flutter flows. A new low diffusion E-CUSP scheme, Zha CUSP scheme, is developed to improve the efficiency and accuracy of the inviscid flux computation. The 3D unsteady Navier-Stokes equations with the Baldwin-Lomax turbulence model are solved using the finite volume method with the dual-time stepping scheme. The linearized equations are solved with Gauss-Seidel line iterations. The parallel computation is implemented using MPI protocol. The solver is validated with 2D cases for its turbulence modeling, parallel computation and unsteady calculation. The Zha CUSP scheme is validated with 2D cases, including a supersonic flat plate boundary layer, a transonic converging-diverging nozzle and a transonic inlet diffuser. The Zha CUSP2 scheme is tested with 3D cases, including a circular-to-rectangular nozzle, a subsonic compressor cascade and a transonic channel. The Zha CUSP schemes are proved to be accurate, robust and efficient in these tests. The steady and unsteady separation flows in a 3D stationary cascade under high incidence and three inlet Mach numbers are calculated to study the steady state separation flow patterns and their unsteady oscillation characteristics. The leading edge vortex shedding is the mechanism behind the unsteady characteristics of the high incidence separated flows. The separation flow characteristics is affected by the inlet Mach number. The blade aeroelasticity of a linear cascade with forced oscillating blades is studied using parallel computation. A simplified two-passage cascade with periodic boundary condition is first calculated under a medium frequency and a low incidence. The full scale cascade with 9 blades and two end walls is then studied more extensively under three oscillation frequencies and two incidence angles. The end wall influence and the blade stability are studied and compared under different frequencies and incidence angles. The Zha CUSP schemes are the first time to be applied in moving grid systems and 2D and 3D calculations. The implicit Gauss-Seidel iteration with dual time stepping is the first time to be used for moving grid systems. The NASA flutter cascade is the first time to be calculated in full scale.

Effects of the gaseous and liquid water content of the atmosphere on range delay and Doppler frequency

NASA Technical Reports Server (NTRS)

Flock, W. L.

1981-01-01

When high precision is required for range measurement on Earth space paths, it is necessary to correct as accurately as possible for excess range delays due to the dry air, water vapor, and liquid water content of the atmosphere. Calculations based on representative values of atmospheric parameters are useful for illustrating the order of magnitude of the expected delays. Range delay, time delay, and phase delay are simply and directly related. Doppler frequency variations or noise are proportional to the time rate of change of excess range delay. Tropospheric effects were examined as part of an overall consideration of the capability of precision two way ranging and Doppler systems.

Epoch length to accurately estimate the amplitude of interference EMG is likely the result of unavoidable amplitude cancellation

PubMed Central

Keenan, Kevin G.; Valero-Cuevas, Francisco J.

2008-01-01

Researchers and clinicians routinely rely on interference electromyograms (EMGs) to estimate muscle forces and command signals in the neuromuscular system (e.g., amplitude, timing, and frequency content). The amplitude cancellation intrinsic to interference EMG, however, raises important questions about how to optimize these estimates. For example, what should the length of the epoch (time window) be to average an EMG signal to reliably estimate muscle forces and command signals? Shorter epochs are most practical, and significant reductions in epoch have been reported with high-pass filtering and whitening. Given that this processing attenuates power at frequencies of interest (< 250 Hz), however, it is unclear how it improves the extraction of physiologically-relevant information. We examined the influence of amplitude cancellation and high-pass filtering on the epoch necessary to accurately estimate the “true” average EMG amplitude calculated from a 28 s EMG trace (EMGref) during simulated constant isometric conditions. Monte Carlo iterations of a motor-unit model simulating 28 s of surface EMG produced 245 simulations under 2 conditions: with and without amplitude cancellation. For each simulation, we calculated the epoch necessary to generate average full-wave rectified EMG amplitudes that settled within 5% of EMGref. For the no-cancellation EMG, the necessary epochs were short (e.g., < 100 ms). For the more realistic interference EMG (i.e., cancellation condition), epochs shortened dramatically after using high-pass filter cutoffs above 250 Hz, producing epochs short enough to be practical (i.e., < 500 ms). We conclude that the need to use long epochs to accurately estimate EMG amplitude is likely the result of unavoidable amplitude cancellation, which helps to clarify why high-pass filtering (> 250 Hz) improves EMG estimates. PMID:19081815

A Novel Zero Velocity Interval Detection Algorithm for Self-Contained Pedestrian Navigation System with Inertial Sensors

PubMed Central

Tian, Xiaochun; Chen, Jiabin; Han, Yongqiang; Shang, Jianyu; Li, Nan

2016-01-01

Zero velocity update (ZUPT) plays an important role in pedestrian navigation algorithms with the premise that the zero velocity interval (ZVI) should be detected accurately and effectively. A novel adaptive ZVI detection algorithm based on a smoothed pseudo Wigner–Ville distribution to remove multiple frequencies intelligently (SPWVD-RMFI) is proposed in this paper. The novel algorithm adopts the SPWVD-RMFI method to extract the pedestrian gait frequency and to calculate the optimal ZVI detection threshold in real time by establishing the function relationships between the thresholds and the gait frequency; then, the adaptive adjustment of thresholds with gait frequency is realized and improves the ZVI detection precision. To put it into practice, a ZVI detection experiment is carried out; the result shows that compared with the traditional fixed threshold ZVI detection method, the adaptive ZVI detection algorithm can effectively reduce the false and missed detection rate of ZVI; this indicates that the novel algorithm has high detection precision and good robustness. Furthermore, pedestrian trajectory positioning experiments at different walking speeds are carried out to evaluate the influence of the novel algorithm on positioning precision. The results show that the ZVI detected by the adaptive ZVI detection algorithm for pedestrian trajectory calculation can achieve better performance. PMID:27669266

A novel power harmonic analysis method based on Nuttall-Kaiser combination window double spectrum interpolated FFT algorithm

NASA Astrophysics Data System (ADS)

Jin, Tao; Chen, Yiyang; Flesch, Rodolfo C. C.

2017-11-01

Harmonics pose a great threat to safe and economical operation of power grids. Therefore, it is critical to detect harmonic parameters accurately to design harmonic compensation equipment. The fast Fourier transform (FFT) is widely used for electrical popular power harmonics analysis. However, the barrier effect produced by the algorithm itself and spectrum leakage caused by asynchronous sampling often affects the harmonic analysis accuracy. This paper examines a new approach for harmonic analysis based on deducing the modifier formulas of frequency, phase angle, and amplitude, utilizing the Nuttall-Kaiser window double spectrum line interpolation method, which overcomes the shortcomings in traditional FFT harmonic calculations. The proposed approach is verified numerically and experimentally to be accurate and reliable.

A k-Space Method for Moderately Nonlinear Wave Propagation

PubMed Central

Jing, Yun; Wang, Tianren; Clement, Greg T.

2013-01-01

A k-space method for moderately nonlinear wave propagation in absorptive media is presented. The Westervelt equation is first transferred into k-space via Fourier transformation, and is solved by a modified wave-vector time-domain scheme. The present approach is not limited to forward propagation or parabolic approximation. One- and two-dimensional problems are investigated to verify the method by comparing results to analytic solutions and finite-difference time-domain (FDTD) method. It is found that to obtain accurate results in homogeneous media, the grid size can be as little as two points per wavelength, and for a moderately nonlinear problem, the Courant–Friedrichs–Lewy number can be as large as 0.4. Through comparisons with the conventional FDTD method, the k-space method for nonlinear wave propagation is shown here to be computationally more efficient and accurate. The k-space method is then employed to study three-dimensional nonlinear wave propagation through the skull, which shows that a relatively accurate focusing can be achieved in the brain at a high frequency by sending a low frequency from the transducer. Finally, implementations of the k-space method using a single graphics processing unit shows that it required about one-seventh the computation time of a single-core CPU calculation. PMID:22899114

Pitch-matching accuracy in trained singers and untrained individuals: the impact of musical interference and noise.

PubMed

Estis, Julie M; Dean-Claytor, Ashli; Moore, Robert E; Rowell, Thomas L

2011-03-01

The effects of musical interference and noise on pitch-matching accuracy were examined. Vocal training was explored as a factor influencing pitch-matching accuracy, and the relationship between pitch matching and pitch discrimination was examined. Twenty trained singers (TS) and 20 untrained individuals (UT) vocally matched tones in six conditions (immediate, four types of chords, noise). Fundamental frequencies were calculated, compared with the frequency of the target tone, and converted to semitone difference scores. A pitch discrimination task was also completed. TS showed significantly better pitch matching than UT across all conditions. Individual performances for UT were highly variable. Therefore, untrained participants were divided into two groups: 10 untrained accurate and 10 untrained inaccurate. Comparison of TS with untrained accurate individuals revealed significant differences between groups and across conditions. Compared with immediate vocal matching of target tones, pitch-matching accuracy was significantly reduced, given musical chord and noise interference unless the target tone was presented in the musical chord. A direct relationship between pitch matching and pitch discrimination was revealed. Across pitch-matching conditions, TS were consistently more accurate than UT. Pitch-matching accuracy diminished when auditory interference consisted of chords that did not contain the target tone and noise. Copyright © 2011 The Voice Foundation. Published by Mosby, Inc. All rights reserved.

Quasi-static finite element modeling of seismic attenuation and dispersion due to wave-induced fluid flow in poroelastic media

NASA Astrophysics Data System (ADS)

Quintal, Beatriz; Steeb, Holger; Frehner, Marcel; Schmalholz, Stefan M.

2011-01-01

The finite element method is used to solve Biot's equations of consolidation in the displacement-pressure (u - p) formulation. We compute one-dimensional (1-D) and two-dimensional (2-D) numerical quasi-static creep tests with poroelastic media exhibiting mesoscopic-scale heterogeneities to calculate the complex and frequency-dependent P wave moduli from the modeled stress-strain relations. The P wave modulus is used to calculate the frequency-dependent attenuation (i.e., inverse of quality factor) and phase velocity of the medium. Attenuation and velocity dispersion are due to fluid flow induced by pressure differences between regions of different compressibilities, e.g., regions (or patches) saturated with different fluids (i.e., so-called patchy saturation). Comparison of our numerical results with analytical solutions demonstrates the accuracy and stability of the algorithm for a wide range of frequencies (six orders of magnitude). The algorithm employs variable time stepping and an unstructured mesh which make it efficient and accurate for 2-D simulations in media with heterogeneities of arbitrary geometries (e.g., curved shapes). We further numerically calculate the quality factor and phase velocity for 1-D layered patchy saturated porous media exhibiting random distributions of patch sizes. We show that the numerical results for the random distributions can be approximated using a volume average of White's analytical solution and the proposed averaging method is, therefore, suitable for a fast and transparent prediction of both quality factor and phase velocity. Application of our results to frequency-dependent reflection coefficients of hydrocarbon reservoirs indicates that attenuation due to wave-induced flow can increase the reflection coefficient at low frequencies, as is observed at some reservoirs.

[Ionization energies and infrared spectra studies of histidine using density functional theory].

PubMed

Hu, Qiong; Wang, Guo-Ying; Liu, Gang; Ou, Jia-Ming; Wang, Rui-Li

2010-05-01

Histidines provide axial ligands to the primary electron donors in photosynthetic reaction centers (RCs) and play an important role in the protein environments of these donors. In this paper the authors present a systematic study of ionization energies and vibrational properties of histidine using hybrid density functional theory (DFT). All calculations were undertaken by using B3LYP method in combination with four basis sets: 6-31G(d), 6-31G(df, p), 6-31+G(d) and 6-311+G(2d, 2p) with the aim to investigate how the basis sets influence the calculation results. To investigate solvent effects and gain a detailed understanding of marker bands of histidine, the ionization energies of histidine and the vibrational frequencies of histidine which are unlabeled and 13C, 15N, and 2H labeled in the gas phase, CCl4, protein environment, THF and water solution, which span a wide range of dielectric constant, were also calculated. Our results showed that: (1) The main geometry parameters of histidine were impacted by basis sets and mediums, and C2-N3 and N3-C4 bond of imidazole ring of histidine side chain display the maximum bond lengths in the gas phase; (2) single point energies and frequencies calculated were decreased while ionization energies increased with the increasing level of basis sets and diffuse function applied in the same solvent; (3) with the same computational method, the higher the dielectric constant of the solvent used, the lower the ionization energy and vibrational frequency and the higher the intensity obtained. In addition, calculated ionization energy in the gas phase and marker bands of histidine as well as frequency shift upon 13C and 15N labeling at the computationally more expensive 6-311+G(2d, 2p) level are in good agreement with experimental observations available in literatures. All calculations indicated that the results calculated by using higher level basis set with diffuse function were more accurate and closer to the experimental value. In conclusion, the results provide useful information for the further studies of the functional and vibrational properties of chlorophyll-a ligated to histidine residue in photosynthetic reaction center.

Exact free oscillation spectra, splitting functions and the resolvability of Earth's density structure

NASA Astrophysics Data System (ADS)

Akbarashrafi, F.; Al-Attar, D.; Deuss, A.; Trampert, J.; Valentine, A. P.

2018-04-01

Seismic free oscillations, or normal modes, provide a convenient tool to calculate low-frequency seismograms in heterogeneous Earth models. A procedure called `full mode coupling' allows the seismic response of the Earth to be computed. However, in order to be theoretically exact, such calculations must involve an infinite set of modes. In practice, only a finite subset of modes can be used, introducing an error into the seismograms. By systematically increasing the number of modes beyond the highest frequency of interest in the seismograms, we investigate the convergence of full-coupling calculations. As a rule-of-thumb, it is necessary to couple modes 1-2 mHz above the highest frequency of interest, although results depend upon the details of the Earth model. This is significantly higher than has previously been assumed. Observations of free oscillations also provide important constraints on the heterogeneous structure of the Earth. Historically, this inference problem has been addressed by the measurement and interpretation of splitting functions. These can be seen as secondary data extracted from low frequency seismograms. The measurement step necessitates the calculation of synthetic seismograms, but current implementations rely on approximations referred to as self- or group-coupling and do not use fully accurate seismograms. We therefore also investigate whether a systematic error might be present in currently published splitting functions. We find no evidence for any systematic bias, but published uncertainties must be doubled to properly account for the errors due to theoretical omissions and regularization in the measurement process. Correspondingly, uncertainties in results derived from splitting functions must also be increased. As is well known, density has only a weak signal in low-frequency seismograms. Our results suggest this signal is of similar scale to the true uncertainties associated with currently published splitting functions. Thus, it seems that great care must be taken in any attempt to robustly infer details of Earth's density structure using current splitting functions.

Terahertz atmospheric attenuation and continuum effects

NASA Astrophysics Data System (ADS)

Slocum, David M.; Goyette, Thomas M.; Slingerland, Elizabeth J.; Giles, Robert H.; Nixon, William E.

2013-05-01

Remote sensing over long path lengths has become of greater interest in the terahertz frequency region. Applications such as pollution monitoring and detection of energetic chemicals are of particular interest. Although there has been much attention to atmospheric effects over narrow frequency windows, accurate measurements across a wide spectrum is lacking. The water vapor continuum absorption spectrum was investigated using Fourier Transform Spectroscopy. The continuum effect gives rise to an excess absorption that is unaccounted for in just a resonant line spectrum simulation. The transmission of broadband terahertz radiation from 0.300THz - 1.5THz through air with varying relative humidity levels was recorded for multiple path lengths. From these data, the absorption coefficient as a function of frequency was determined and compared with model calculations. The intensity and location of the strong absorption lines were in good agreement with spectral databases such as the 2008 HITRAN database and the JPL database. However, a noticeable continuum effect was observed particularly in the atmospheric transmission windows. A small discrepancy still remained even after accounting for continuum absorption using the best available data from the literature. This discrepancy, when projected over a one kilometer path length, typical of distances used in remote sensing, can cause a 30dB difference between calculated and observed attenuation. From the experimental and resonant line simulation spectra the air-broadening continuum parameter was calculated and compared with values available in the literature.

Monte Carlo calculated microdosimetric spread for cell nucleus-sized targets exposed to brachytherapy 125I and 192Ir sources and 60Co cell irradiation.

PubMed

Villegas, Fernanda; Tilly, Nina; Ahnesjö, Anders

2013-09-07

The stochastic nature of ionizing radiation interactions causes a microdosimetric spread in energy depositions for cell or cell nucleus-sized volumes. The magnitude of the spread may be a confounding factor in dose response analysis. The aim of this work is to give values for the microdosimetric spread for a range of doses imparted by (125)I and (192)Ir brachytherapy radionuclides, and for a (60)Co source. An upgraded version of the Monte Carlo code PENELOPE was used to obtain frequency distributions of specific energy for each of these radiation qualities and for four different cell nucleus-sized volumes. The results demonstrate that the magnitude of the microdosimetric spread increases when the target size decreases or when the energy of the radiation quality is reduced. Frequency distributions calculated according to the formalism of Kellerer and Chmelevsky using full convolution of the Monte Carlo calculated single track frequency distributions confirm that at doses exceeding 0.08 Gy for (125)I, 0.1 Gy for (192)Ir, and 0.2 Gy for (60)Co, the resulting distribution can be accurately approximated with a normal distribution. A parameterization of the width of the distribution as a function of dose and target volume of interest is presented as a convenient form for the use in response modelling or similar contexts.

Importance of Unit Cells in Accurate Evaluation of the Characteristics of Graphene

NASA Astrophysics Data System (ADS)

Sabzyan, Hassan; Sadeghpour, Narges

2016-04-01

Effects of the size of the unit cell on energy, atomic charges, and phonon frequencies of graphene at the Γ point of the Brillouin zone are studied in the absence and presence of an electric field using density functional theory (DFT) methods (LDA and DFT-PBE functionals with Goedecker-Teter-Hutter (GTH) and Troullier-Martins (TM) norm-conserving pseudopotentials). Two types of unit cells containing nC=4-28 carbon atoms are considered. Results show that stability of graphene increases with increasing size of the unit cell. Energy, atomic charges, and phonon frequencies all converge above nC=24 for all functional-pseudopotentials used. Except for the LDA-GTH calculations, application of an electric field of 0.4 and 0.9 V/nm strengths does not change the trends with the size of the unit cell but instead slightly decreases the binding energy of graphene. Results of this study show that the choice of unit cell size and type is critical for calculation of reliable characteristics of graphene.

Electronic structure, dielectric response, and surface charge distribution of RGD (1FUV) peptide.

PubMed

Adhikari, Puja; Wen, Amy M; French, Roger H; Parsegian, V Adrian; Steinmetz, Nicole F; Podgornik, Rudolf; Ching, Wai-Yim

2014-07-08

Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor.

Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-Methylacetamide

NASA Technical Reports Server (NTRS)

Gregurick, Susan K.; Chaban, Galina M.; Gerber, R. Benny; Kwak, Dochou (Technical Monitor)

2001-01-01

The second-order Moller-Plesset ab initio electronic structure method is used to compute points for the anharmonic mode-coupled potential energy surface of N-methylacetamide (NMA) in the trans(sub ct) configuration, including all degrees of freedom. The vibrational states and the spectroscopy are directly computed from this potential surface using the Correlation Corrected Vibrational Self-Consistent Field (CC-VSCF) method. The results are compared with CC-VSCF calculations using both the standard and improved empirical Amber-like force fields and available low temperature experimental matrix data. Analysis of our calculated spectroscopic results show that: (1) The excellent agreement between the ab initio CC-VSCF calculated frequencies and the experimental data suggest that the computed anharmonic potentials for N-methylacetamide are of a very high quality; (2) For most transitions, the vibrational frequencies obtained from the ab initio CC-VSCF method are superior to those obtained using the empirical CC-VSCF methods, when compared with experimental data. However, the improved empirical force field yields better agreement with the experimental frequencies as compared with a standard AMBER-type force field; (3) The empirical force field in particular overestimates anharmonic couplings for the amide-2 mode, the methyl asymmetric bending modes, the out-of-plane methyl bending modes, and the methyl distortions; (4) Disagreement between the ab initio and empirical anharmonic couplings is greater than the disagreement between the frequencies, and thus the anharmonic part of the empirical potential seems to be less accurate than the harmonic contribution;and (5) Both the empirical and ab initio CC-VSCF calculations predict a negligible anharmonic coupling between the amide-1 and other internal modes. The implication of this is that the intramolecular energy flow between the amide-1 and the other internal modes may be smaller than anticipated. These results may have important implications for the anharmonic force fields of peptides, for which N-methylacetamide is a model.

Digital frequency-offset detector

NASA Technical Reports Server (NTRS)

Bogart, R. W.; Juengst, M. J.

1977-01-01

Simple, low-cost device with designer-selectable tolerances provides accurate frequency comparison with minimal circuitry and ease of adjustment. Warning alerts if frequencies being compared fall outside selected tolerance. Device can be applied to any electronic system where accurate timing or frequency control is important.

Explicit hydration of ammonium ion by correlated methods employing molecular tailoring approach

NASA Astrophysics Data System (ADS)

Singh, Gurmeet; Verma, Rahul; Wagle, Swapnil; Gadre, Shridhar R.

2017-11-01

Explicit hydration studies of ions require accurate estimation of interaction energies. This work explores the explicit hydration of the ammonium ion (NH4+) employing Møller-Plesset second order (MP2) perturbation theory, an accurate yet relatively less expensive correlated method. Several initial geometries of NH4+(H2O)n (n = 4 to 13) clusters are subjected to MP2 level geometry optimisation with correlation consistent aug-cc-pVDZ (aVDZ) basis set. For large clusters (viz. n > 8), molecular tailoring approach (MTA) is used for single point energy evaluation at MP2/aVTZ level for the estimation of MP2 level binding energies (BEs) at complete basis set (CBS) limit. The minimal nature of the clusters upto n ≤ 8 is confirmed by performing vibrational frequency calculations at MP2/aVDZ level of theory, whereas for larger clusters (9 ≤ n ≤ 13) such calculations are effected via grafted MTA (GMTA) method. The zero point energy (ZPE) corrections are done for all the isomers lying within 1 kcal/mol of the lowest energy one. The resulting frequencies in N-H region (2900-3500 cm-1) and in O-H stretching region (3300-3900 cm-1) are in found to be in excellent agreement with the available experimental findings for 4 ≤ n ≤ 13. Furthermore, GMTA is also applied for calculating the BEs of these clusters at coupled cluster singles and doubles with perturbative triples (CCSD(T)) level of theory with aVDZ basis set. This work thus represents an art of the possible on contemporary multi-core computers for studying explicit molecular hydration at correlated level theories.

Calculating Nozzle Side Loads using Acceleration Measurements of Test-Based Models

NASA Technical Reports Server (NTRS)

Brown, Andrew M.; Ruf, Joe

2007-01-01

As part of a NASA/MSFC research program to evaluate the effect of different nozzle contours on the well-known but poorly characterized "side load" phenomena, we attempt to back out the net force on a sub-scale nozzle during cold-flow testing using acceleration measurements. Because modeling the test facility dynamics is problematic, new techniques for creating a "pseudo-model" of the facility and nozzle directly from modal test results are applied. Extensive verification procedures were undertaken, resulting in a loading scale factor necessary for agreement between test and model based frequency response functions. Side loads are then obtained by applying a wide-band random load onto the system model, obtaining nozzle response PSD's, and iterating both the amplitude and frequency of the input until a good comparison of the response with the measured response PSD for a specific time point is obtained. The final calculated loading can be used to compare different nozzle profiles for assessment during rocket engine nozzle development and as a basis for accurate design of the nozzle and engine structure to withstand these loads. The techniques applied within this procedure have extensive applicability to timely and accurate characterization of all test fixtures used for modal test.A viewgraph presentation on a model-test based pseudo-model used to calculate side loads on rocket engine nozzles is included. The topics include: 1) Side Loads in Rocket Nozzles; 2) Present Side Loads Research at NASA/MSFC; 3) Structural Dynamic Model Generation; 4) Pseudo-Model Generation; 5) Implementation; 6) Calibration of Pseudo-Model Response; 7) Pseudo-Model Response Verification; 8) Inverse Force Determination; 9) Results; and 10) Recent Work.

A reformulation of the Λ-Φ diagram for the prediction of ocean acoustic fluctuation regimes.

PubMed

Colosi, John A

2015-05-01

The Λ-Φ diagram was a tool introduced in the late 1970s to predict ocean acoustic fluctuation regimes termed unsaturated, partially saturated, and fully saturated, where internal wave sound speed fluctuations play a dominant role. The Λ-Φ parameters reflect, respectively, the strength of diffraction and the root-mean-square phase fluctuation along a ray path. Oceanographic knowledge of the small scale part of the internal wave spectrum and high angle Fresnel zone formulations now allow a more stable and accurate calculation of these parameters. An empirical relation between the variance of log-intensity and Λ-Φ provides a more accurate border between the unsaturated regime and stronger fluctuations. The diagram is consistent with six short range, deep water experiments in the Pacific, Atlantic, and Arctic oceans with frequencies ranging from 75 to 16 000 Hz. The utility of the Λ-Φ diagram is that it provides one of the few means to inter-compare experiments at different geographic locations, and at different frequencies and ranges.

Detecting Mild Traumatic Brain Injury Using Resting State Magnetoencephalographic Connectivity

PubMed Central

da Costa, Leodante; Jetly, Rakesh; Pang, Elizabeth W.; Taylor, Margot J.

2016-01-01

Accurate means to detect mild traumatic brain injury (mTBI) using objective and quantitative measures remain elusive. Conventional imaging typically detects no abnormalities despite post-concussive symptoms. In the present study, we recorded resting state magnetoencephalograms (MEG) from adults with mTBI and controls. Atlas-guided reconstruction of resting state activity was performed for 90 cortical and subcortical regions, and calculation of inter-regional oscillatory phase synchrony at various frequencies was performed. We demonstrate that mTBI is associated with reduced network connectivity in the delta and gamma frequency range (>30 Hz), together with increased connectivity in the slower alpha band (8–12 Hz). A similar temporal pattern was associated with correlations between network connectivity and the length of time between the injury and the MEG scan. Using such resting state MEG network synchrony we were able to detect mTBI with 88% accuracy. Classification confidence was also correlated with clinical symptom severity scores. These results provide the first evidence that imaging of MEG network connectivity, in combination with machine learning, has the potential to accurately detect and determine the severity of mTBI. PMID:27906973

Digital ac monitor

DOEpatents

Hart, George W.; Kern, Jr., Edward C.

1987-06-09

An apparatus and method is provided for monitoring a plurality of analog ac circuits by sampling the voltage and current waveform in each circuit at predetermined intervals, converting the analog current and voltage samples to digital format, storing the digitized current and voltage samples and using the stored digitized current and voltage samples to calculate a variety of electrical parameters; some of which are derived from the stored samples. The non-derived quantities are repeatedly calculated and stored over many separate cycles then averaged. The derived quantities are then calculated at the end of an averaging period. This produces a more accurate reading, especially when averaging over a period in which the power varies over a wide dynamic range. Frequency is measured by timing three cycles of the voltage waveform using the upward zero crossover point as a starting point for a digital timer.

Digital ac monitor

DOEpatents

Hart, G.W.; Kern, E.C. Jr.

1987-06-09

An apparatus and method is provided for monitoring a plurality of analog ac circuits by sampling the voltage and current waveform in each circuit at predetermined intervals, converting the analog current and voltage samples to digital format, storing the digitized current and voltage samples and using the stored digitized current and voltage samples to calculate a variety of electrical parameters; some of which are derived from the stored samples. The non-derived quantities are repeatedly calculated and stored over many separate cycles then averaged. The derived quantities are then calculated at the end of an averaging period. This produces a more accurate reading, especially when averaging over a period in which the power varies over a wide dynamic range. Frequency is measured by timing three cycles of the voltage waveform using the upward zero crossover point as a starting point for a digital timer. 24 figs.

Single Airfoil Gust Response Problem: Category 3, Problem 1

NASA Technical Reports Server (NTRS)

Scott, James R.

2004-01-01

An unsteady aerodynamic code, called GUST3D (ref. 3), has been developed to solve equation (8) for flows with periodic vortical disturbances. The code uses a frequency-domain approach with second-order central differences and a pressure radiation condition in the far field. GUST3D requires as input certain mean flow quantities which are calculated separately by a potential flow solver. The solver calculates the mean ow using a Gothert's Rule approximation (ref. 3). On the airfoil surface, it uses the solution calculated by the potential code FLO36 (ref. 4). Figures 1-2 show the mean pressure along the airfoil surface for the two airfoil geometries. In Figures 3 - 8, we present the RMS pressure on the airfoil surface. Each figure shows three GUST3D solutions (calculated on grids with different far-field boundary locations). Three solutions are shown to provide some indication of the numerical uncertainty in the results. Figures 9 - 13 present the acoustic intensity. We again show three solutions per case. Note that no results are presented for the k1 = k2 = 2.0 loaded airfoil case, as an acceptable solution could not be obtained. A few comments need to be made about the results shown. First, since the last Workshop, the GUST3D code has been substantially upgraded. This includes implementing a more accurate far-field boundary condition (ref. 5) and developing improved gridding capabilities. This is the reason for any differences that may exist between the present results and results from the last Workshop. Second, the intensity results on the circle R = 4C were obtained using a Kirchoff method (ref. 6). The Kirchoff surface was the circle R = 2C. Finally, the GUST3D code is most accurate for low reduced frequencies. A new domain decomposition approach (ref. 7) has been developed to improve accuracy. Both the single domain and domain decomposition approaches were used in generating the present results.

Kramers-Kronig relations in Laser Intensity Modulation Method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tuncer, Enis

2006-01-01

In this short paper, the Kramers-Kronig relations for the Laser Intensity Modulation Method (LIMM) are presented to check the self-consistency of experimentally obtained complex current densities. The numerical procedure yields well defined, precise estimates for the real and the imaginary parts of the LIMM current density calculated from its imaginary and real parts, respectively. The procedure also determines an accurate high frequency real current value which appears to be an intrinsic material parameter similar to that of the dielectric permittivity at optical frequencies. Note that the problem considered here couples two different material properties, thermal and electrical, consequently the validitymore » of the Kramers-Kronig relation indicates that the problem is invariant and linear.« less

Where's water? The many binding sites of hydantoin.

PubMed

Gruet, Sébastien; Pérez, Cristóbal; Steber, Amanda L; Schnell, Melanie

2018-02-21

Prebiotic hydantoin and its complexes with one and two water molecules are investigated using high-resolution broadband rotational spectroscopy in the 2-8 GHz frequency range. The hyperfine structure due to the nuclear quadrupole coupling of the two 14 N atoms is analysed for the monomer and the complexes. This characteristic hyperfine structure will support a definitive assignment from low frequency radioastronomy data. Experiments with H 2 18 O provide accurate experimental information on the preferred binding sites of water, which are compared with quantum-chemically calculated coordinates. In the 2-water complexes, the water molecules bind to hydantoin as a dimer instead of individually, indicating the strong water-water interactions. This information provides first insight on how hydantoin interacts with water on the molecular level.

Resonant frequency calculations using a hybrid perturbation-Galerkin technique

NASA Technical Reports Server (NTRS)

Geer, James F.; Andersen, Carl M.

1991-01-01

A two-step hybrid perturbation Galerkin technique is applied to the problem of determining the resonant frequencies of one or several degree of freedom nonlinear systems involving a parameter. In one step, the Lindstedt-Poincare method is used to determine perturbation solutions which are formally valid about one or more special values of the parameter (e.g., for large or small values of the parameter). In step two, a subset of the perturbation coordinate functions determined in step one is used in Galerkin type approximation. The technique is illustrated for several one degree of freedom systems, including the Duffing and van der Pol oscillators, as well as for the compound pendulum. For all of the examples considered, it is shown that the frequencies obtained by the hybrid technique using only a few terms from the perturbation solutions are significantly more accurate than the perturbation results on which they are based, and they compare very well with frequencies obtained by purely numerical methods.

The effect of disseminated ironsands on the spectral induced polarization response of New Zealand sands

NASA Astrophysics Data System (ADS)

Ingham, Malcolm

2018-01-01

The effect of naturally occurring ironsand on the spectral induced polarization response of shallow aquifer sands has been investigated. Laboratory measurements on mixtures of a low polarization silica sand with different proportions of ironsand characterize the main effect of an increasing proportion of ironsand as a lowering of the frequency at which the high frequency SIP phase starts to rise significantly. This ultimately obscures any low frequency polarization which might be related to the hydraulic properties of the sample. The measurements can be successfully modelled using the Maxwell-Clausius-Mossotti relationship and this has also been used to predict the expected SIP response of naturally occurring sands with different concentrations of ironsand. Modelling of these calculated responses using a Cole-Cole model suggests that the low frequency polarization time constant can be well resolved up to mass concentrations of ironsand of between 5 and 10%. The implications of this for the ability of SIP measurements to accurately map permeability variations in shallow aquifers are discussed.

Time-Frequency Analysis of the Dispersion of Lamb Modes

NASA Technical Reports Server (NTRS)

Prosser, W. H.; Seale, Michael D.; Smith, Barry T.

1999-01-01

Accurate knowledge of the velocity dispersion of Lamb modes is important for ultrasonic nondestructive evaluation methods used in detecting and locating flaws in thin plates and in determining their elastic stiffness coefficients. Lamb mode dispersion is also important in the acoustic emission technique for accurately triangulating the location of emissions in thin plates. In this research, the ability to characterize Lamb mode dispersion through a time-frequency analysis (the pseudo-Wigner-Ville distribution) was demonstrated. A major advantage of time-frequency methods is the ability to analyze acoustic signals containing multiple propagation modes, which overlap and superimpose in the time domain signal. By combining time-frequency analysis with a broadband acoustic excitation source, the dispersion of multiple Lamb modes over a wide frequency range can be determined from as little as a single measurement. In addition, the technique provides a direct measurement of the group velocity dispersion. The technique was first demonstrated in the analysis of a simulated waveform in an aluminum plate in which the Lamb mode dispersion was well known. Portions of the dispersion curves of the AO, A I , So, and S2 Lamb modes were obtained from this one waveform. The technique was also applied for the analysis of experimental waveforms from a unidirectional graphite/epoxy composite plate. Measurements were made both along and perpendicular to the fiber direction. In this case, the signals contained only the lowest order symmetric and antisymmetric modes. A least squares fit of the results from several source to detector distances was used. Theoretical dispersion curves were calculated and are shown to be in good agreement with experimental results.

Timekeeping for the Space Technology 5 (ST-5) Mission

NASA Technical Reports Server (NTRS)

Raphael, Dave; Luers, Phil; Sank, Victor; Jackson, George

2002-01-01

Space Technology 5, or better known as ST-5, is a space technology development mission in the New Millennium Program (NMP) and NASA s first experiment in the design of miniaturized satellite constellations. The mission will design, integrate and launch multiple spacecraft into an orbit high above the Earth s protective magnetic field known as the magnetosphere. Each spacecraft incorporates innovative technology and constellation concepts which will be instrumental in future space science missions. A total of three ST-5 spacecraft will be launched as secondary payloads into a highly elliptical geo-synchronous transfer orbit, and will operate as a 3-element constellation for a minimum duration of 90 days. In order to correlate the time of science measurements with orbit position relative to the Earth, orbit position in space (with respect to other objects in space) and/or with events measured on Earth or other spacecraft, accurate knowledge of spacecraft and ground time is needed. Ground time as used in the USA (known as Universal Time Coordinated or UTC) is maintained by the U.S. Naval Observatory. Spacecraft time is maintained onboard within the Command and Data Handling (C&DH) system. The science requirements for ST-5 are that spacecraft time and ground time be correlatable to each other, with some degree of accuracy. Accurate knowledge of UTC time on a spacecraft is required so that science measurements can be correlated with orbit position relative to the Earth, orbit position in space and with events measured on Earth or other spacecraft. The most crucial parameter is not the clock oscillator frequency, but more importantly, how the clock oscillator frequency varies with time or temperature (clock oscillator drift). Even with an incorrect clock oscillator frequency, if there were no drift, the frequency could be assessed by comparing the spacecraft clock to a ground clock during a few correlation events. Once the frequency is accurately known, it is easy enough to make a regular adjustment to the spacecraft clock or to calculate the correct ground time for a given spacecraft clock time. The oscillator frequency, however, is temperature dependent, drifts with age and is affected by radiation; hence, repeated correlation measurements are required.

Capillary red blood cell velocimetry by phase-resolved optical coherence tomography.

PubMed

Tang, Jianbo; Erdener, Sefik Evren; Fu, Buyin; Boas, David A

2017-10-01

We present a phase-resolved optical coherence tomography (OCT) method to extend Doppler OCT for the accurate measurement of the red blood cell (RBC) velocity in cerebral capillaries. OCT data were acquired with an M-mode scanning strategy (repeated A-scans) to account for the single-file passage of RBCs in a capillary, which were then high-pass filtered to remove the stationary component of the signal to ensure an accurate measurement of phase shift of flowing RBCs. The angular frequency of the signal from flowing RBCs was then quantified from the dynamic component of the signal and used to calculate the axial speed of flowing RBCs in capillaries. We validated our measurement by RBC passage velocimetry using the signal magnitude of the same OCT time series data.

Phonation threshold pressure predictions using viscoelastic properties up to 1,400 Hz of injectables intended for Reinke's space.

PubMed

Klemuk, Sarah A; Lu, Xiaoying; Hoffman, Henry T; Titze, Ingo R

2010-05-01

Viscoelastic properties of numerous vocal fold injectables have been reported but not at speaking frequencies. For materials intended for Reinke's space, ramifications of property values are of great concern because of their impact on ease of voice onset. Our objectives were: 1) to measure viscoelastic properties of a new nonresorbing carbomer and well-known vocal fold injectables at vocalization frequencies using established and new instrumentation, and 2) to predict phonation threshold pressures using a computer model with intended placement in Reinke's space. Rheology and phonation threshold pressure calculations. Injectables were evaluated with a traditional rotational rheometer and a new piezo-rotary vibrator. Using these data at vocalization frequencies, phonation threshold pressures (PTP) were calculated for each biomaterial, assuming a low dimensional model with supraglottic coupling and adjusted vocal fold length and thickness at each frequency. Results were normalized to a nominal PTP value. Viscoelastic data were acquired at vocalization frequencies as high as 363 to 1,400 Hz for six new carbomer hydrogels, Hylan B, and Extracel intended for vocal fold Reinke's space injection and for Cymetra (lateral injection). Reliability was confirmed with good data overlap when measuring with either rheometer. PTP predictions ranged from 0.001 to 16 times the nominal PTP value of 0.283 kPa. Accurate viscoelastic measurements of vocal fold injectables are now possible at physiologic frequencies. Hylan B, Extracel, and the new carbomer hydrogels should generate easy vocal onset and sustainable vocalization based on their rheologic properties if injected into Reinke's space. Applications may vary depending on desired longevity of implant. Laryngoscope, 2010.

Theoretical Studies on Heavy Metal Sulfides in Solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tossell, John A.

2007-10-31

'Calculating the stabilities, Raman and UV spectra and acidities of As sulfides in aqueous solution', J. A. Tossell, M. D. Zimmermann and G. R. Helz. Some of the Raman spectra obtained by reacting aqueous As(OH)3 with aqueous bisulfide are shown, taken from Wood, et al. (2002). To interpret these spectra we have carried out an extensive series of calculations, detailed for the case of AsS(SH){sub 2}{sup -} in Table 1 below. By employing state of the art quantum chemical techniques to determine gas-phase harmonic and anharmonic frequencies and solution phase corrections we can accurately match features in the experimental spectrummore » shown in the top figure. The AsS(SH){sub 2}{sup -}...22 H{sub 2}O nanocluster employed is shown in the lower figure. For this species we have calculated the equilibrium structure and the harmonic vibrational spectrum at the CBSB7 B3LYP level. For the free solute species AsS(SH){sub 2}{sup -} we have carried out a whole series of calculations, evaluating harmonic and anharmonic vibrational frequencies at a number of different quantum mechanical levels. In the spectra below, Fig. 3 and Fig. 5 from Wood, et al. (2002), the features around 700-800 cm{sup -1} are attributed to As-O stretches and those around 350-450 cm{sup -1} to As-S stretches. In the nanocluster an isolated vibrational feature is observed at 425 cm{sup -1}, an As=S stretch, close to the value (415 cm{sup -1}) determined by Wood, et al. (2002). Analysis of the calculated frequencies for AsS(SH){sub 2}{sup -} within a polarizable continuum model yields a similar result. Taking the highest level harmonic results, obtained from a CCSD calculation, and adding anharmonic and PCM corrections at the B3LYP level (designated (3) + (5) - (1) in Table 1) gives a frequency for the intense high frequency As=S stretch within 15 cm{sup -1} of experiment. Although there is still interesting work to be done on the stabilities and the Raman and UV spectra of As sulfides, most of the basic concepts have been worked out and we are therefore proposing to move to a new area, that of humic acids (while continuing our studies complexes formed by As oxides and sulfides, now applied to functional groups present in humic acids).« less

Comparison of seismic waveform inversion results for the rupture history of a finite fault: application to the 1986 North Palm Springs, California, earthquake

USGS Publications Warehouse

Hartzell, S.

1989-01-01

The July 8, 1986, North Palm Strings earthquake is used as a basis for comparison of several different approaches to the solution for the rupture history of a finite fault. The inversion of different waveform data is considered; both teleseismic P waveforms and local strong ground motion records. Linear parametrizations for slip amplitude are compared with nonlinear parametrizations for both slip amplitude and rupture time. Inversions using both synthetic and empirical Green's functions are considered. In general, accurate Green's functions are more readily calculable for the teleseismic problem where simple ray theory and flat-layered velocity structures are usually sufficient. However, uncertainties in the variation in t* with frequency most limit the resolution of teleseismic inversions. A set of empirical Green's functions that are well recorded at teleseismic distances could avoid the uncertainties in attenuation. In the inversion of strong motion data, the accurate calculation of propagation path effects other than attenuation effects is the limiting factor in the resolution of source parameters. -from Author

High-order nonlinear susceptibilities of He

NASA Astrophysics Data System (ADS)

Liu, W.-C.; Clark, Charles W.

1996-05-01

High-order nonlinear optical response of noble gases to intense laser radiation is of considerable experimental interest, but is difficult to measure or calculate accurately. We have begun a set of calculations of frequency-dependent nonlinear susceptibilities of He 1s^2, within the framework of Rayleigh-Schrödinger perturbation theory at lowest applicable order, with the goal of providing critically evaluated atomic data for modelling high harmonic generation processes. The atomic Hamiltonian is decomposed in term of Hylleraas coordinates and spherical harmonics using the formalism of Pont and Shakeshaft (M. Pont and R. Shakeshaft, Phy. Rev. A 51), 257 (1995), and the hierarchy of inhomogeneous equations of perturbation theory is solved iteratively. A combination of Hylleraas and Frankowski basis functions is used(J. D. Baker, Master thesis, U. Delaware (1988); J. D. Baker, R. N. Hill, and J. D. Morgan, AIP Conference Proceedings 189) 123(1989); the compact Hylleraas basis provides a highly accurate representation of the ground state wavefunction, whereas the diffuse Frankowski basis functions efficiently reproduce the correct asymptotic structure of the perturbed orbitals.

Optimum Construction of Heating Coil for Domestic Induction Cooker

NASA Astrophysics Data System (ADS)

Sinha, Dola; Bandyopadhyay, Atanu; Sadhu, Pradip Kumar; Pal, Nitai

2010-10-01

The design and optimization of the parameters of heating coil is very important for the analytical analysis of high frequency inverter fed induction cooker. Moreover, accurate prediction of high frequency winding loss (i.e., losses due to skin and proximity effects) is necessary as the induction cooker used in power electronics applications. At high frequency current penetration in the induction coil circuit is very difficult for conducting wire due to skin-effect. To eradicate the skin effect heating coil is made up of bundle conductor i.e., litz wire. In this paper inductances and AC resistances of a litz-wire are calculated and optimized by considering the input parameters like wire type, shape, number of strand, number of spiral turn, number of twist per feet of heating coil and operating frequency. A high frequency half bridge series resonant mirror inverter circuit is used in this paper and taking the optimum values of inductance and ac resistance the circuit is simulated through PSPICE simulations. It has been noticed that the results are feasible enough for real implementation.

Oscillation mechanics of the respiratory system.

PubMed

Bates, Jason H T; Irvin, Charles G; Farré, Ramon; Hantos, Zoltán

2011-07-01

The mechanical impedance of the respiratory system defines the pressure profile required to drive a unit of oscillatory flow into the lungs. Impedance is a function of oscillation frequency, and is measured using the forced oscillation technique. Digital signal processing methods, most notably the Fourier transform, are used to calculate impedance from measured oscillatory pressures and flows. Impedance is a complex function of frequency, having both real and imaginary parts that vary with frequency in ways that can be used empirically to distinguish normal lung function from a variety of different pathologies. The most useful diagnostic information is gained when anatomically based mathematical models are fit to measurements of impedance. The simplest such model consists of a single flow-resistive conduit connecting to a single elastic compartment. Models of greater complexity may have two or more compartments, and provide more accurate fits to impedance measurements over a variety of different frequency ranges. The model that currently enjoys the widest application in studies of animal models of lung disease consists of a single airway serving an alveolar compartment comprising tissue with a constant-phase impedance. This model has been shown to fit very accurately to a wide range of impedance data, yet contains only four free parameters, and as such is highly parsimonious. The measurement of impedance in human patients is also now rapidly gaining acceptance, and promises to provide a more comprehensible assessment of lung function than parameters derived from conventional spirometry. © 2011 American Physiological Society.

Modeling the CH Stretch Vibrational Spectroscopy of M(+)[Cyclohexane] (M = Li, Na, and K) Ions.

PubMed

Sibert, Edwin L; Tabor, Daniel P; Lisy, James M

2015-10-15

The CH stretch vibrations of M(+)[cyclohexane][Ar] (M = Li, Na, and K) cluster ions were theoretically modeled. Results were compared to the corresponding infrared photodissociation spectra of Patwari and Lisy [ J. Chem. Phys A 2007 , 111 , 7585 ]. The experimental spectra feature a substantial spread in CH stretch vibration frequencies due to the alkali metal cation binding to select hydrogens of cyclohexane. This spread was observed to increase with decreasing metal ion size. Exploring the potential energy landscape revealed the presence of three conformers whose energy minima lie within ∼1 kcal of each other. It was determined that in all conformers the metal ion interacts with three hydrogen atoms; these hydrogen atoms can be either equatorial or axial. The corresponding spectra for these conformers were obtained with a theoretical model Hamiltonian [ J. Chem. Phys. 2013 , 138 , 064308 ] that consists of local mode CH stretches bilinearly coupled to each other and Fermi coupled to lower frequency modes. Frequencies and coupling parameters were obtained from electronic structure calculations that were subsequently scaled on the basis of previous studies. Theoretical spectra of a single low energy conformer were found to match well with the experimental spectra. The relative frequency shifts with changing metal ion size were accurately modeled with parameters generated by using ωB97X-D/6-311++(2d,p) calculations.

The synchrotron-self-Compton process in spherical geometries. I - Theoretical framework

NASA Technical Reports Server (NTRS)

Band, D. L.; Grindlay, J. E.

1985-01-01

Both spatial and spectral accuracies are stressed in the present method for the calculation of the synchrotron-self-Compton model in spherical geometries, especially in the partially opaque regime of the synchrotron spectrum of inhomogeneous sources that can span a few frequency decades and contribute a significant portion of the scattered flux. A formalism is developed that permits accurate calculation of incident photon density throughout an optically thin sphere. An approximation to the Klein-Nishina cross section is used to model the effects of variable electron and incident photon cutoffs, as well as the decrease in the cross section at high energies. General results are derived for the case of inhomogeneous sources with power law profiles in both electron density and magnetic field.

Identification of aerodynamic models for maneuvering aircraft

NASA Technical Reports Server (NTRS)

Lan, C. Edward; Hu, C. C.

1992-01-01

The method based on Fourier functional analysis and indicial formulation for aerodynamic modeling as proposed by Chin and Lan is extensively examined and improved for the purpose of general applications to realistic airplane configurations. Improvement is made to automate the calculation of model coefficients, and to evaluate more accurately the indicial integral. Test data of large angle-of-attack ranges for two different models, a 70 deg. delta wing and an F-18 model, are used to further verify the applicability of Fourier functional analysis and validate the indicial formulation. The results show that the general expression for harmonic motions throughout a range of k is capable of accurately modeling the nonlinear responses with large phase lag except in the region where an inconsistent hysteresis behavior from one frequency to the other occurs. The results by the indicial formulation indicate that more accurate results can be obtained when the motion starts from a low angle of attack where hysteresis effect is not important.

The influence of inertial sensor sampling frequency on the accuracy of measurement parameters in rearfoot running.

PubMed

Mitschke, Christian; Zaumseil, Falk; Milani, Thomas L

2017-11-01

Increasingly, inertial sensors are being used for running analyses. The aim of this study was to systematically investigate the influence of inertial sensor sampling frequencies (SF) on the accuracy of kinematic, spatio-temporal, and kinetic parameters. We hypothesized that running analyses at lower SF result in less signal information and therefore the inability to sufficiently interpret measurement data. Twenty-one subjects participated in this study. Rearfoot strikers ran on an indoor running track at a velocity of 3.5 ± 0.1 ms -1 . A uniaxial accelerometer was attached at the tibia and an inertial measurement unit was mounted at the heel of the right shoe. All sensors were synchronized at the start and data was measured with 1000 Hz (reference SF). Datasets were reduced to 500, 333, 250, 200, and 100 Hz in post-processing. The results of this study showed that a minimum SF of 500 Hz should be used to accurately measure kinetic parameters (e.g. peak heel acceleration). In contrast, stride length showed accurate results even at 333 Hz. 200 Hz were required to calculate parameters accurately for peak tibial acceleration, stride duration, and all kinematic measurements. The information from this study is necessary to correctly interpret measurement data of existing investigations and to plan future studies.

Low rank approximation in G 0W 0 calculations

DOE PAGES

Shao, MeiYue; Lin, Lin; Yang, Chao; ...

2016-06-04

The single particle energies obtained in a Kohn-Sham density functional theory (DFT) calculation are generally known to be poor approximations to electron excitation energies that are measured in tr ansport, tunneling and spectroscopic experiments such as photo-emission spectroscopy. The correction to these energies can be obtained from the poles of a single particle Green’s function derived from a many-body perturbation theory. From a computational perspective, the accuracy and efficiency of such an approach depends on how a self energy term that properly accounts for dynamic screening of electrons is approximated. The G 0W 0 approximation is a widely used techniquemore » in which the self energy is expressed as the convolution of a noninteracting Green’s function (G 0) and a screened Coulomb interaction (W 0) in the frequency domain. The computational cost associated with such a convolution is high due to the high complexity of evaluating W 0 at multiple frequencies. In this paper, we discuss how the cost of G 0W 0 calculation can be reduced by constructing a low rank approximation to the frequency dependent part of W 0 . In particular, we examine the effect of such a low rank approximation on the accuracy of the G 0W 0 approximation. We also discuss how the numerical convolution of G 0 and W 0 can be evaluated efficiently and accurately by using a contour deformation technique with an appropriate choice of the contour.« less

a Protocol for High-Accuracy Theoretical Thermochemistry

NASA Astrophysics Data System (ADS)

Welch, Bradley; Dawes, Richard

2017-06-01

Theoretical studies of spectroscopy and reaction dynamics including the necessary development of potential energy surfaces rely on accurate thermochemical information. The Active Thermochemical Tables (ATcT) approach by Ruscic^{1} incorporates data for a large number of chemical species from a variety of sources (both experimental and theoretical) and derives a self-consistent network capable of making extremely accurate estimates of quantities such as temperature dependent enthalpies of formation. The network provides rigorous uncertainties, and since the values don't rely on a single measurement or calculation, the provenance of each quantity is also obtained. To expand and improve the network it is desirable to have a reliable protocol such as the HEAT approach^{2} for calculating accurate theoretical data. Here we present and benchmark an approach based on explicitly-correlated coupled-cluster theory and vibrational perturbation theory (VPT2). Methyldioxy and Methyl Hydroperoxide are important and well-characterized species in combustion processes and begin the family of (ethyl-, propyl-based, etc) similar compounds (much less is known about the larger members). Accurate anharmonic frequencies are essential to accurately describe even the 0 K enthalpies of formation, but are especially important for finite temperature studies. Here we benchmark the spectroscopic and thermochemical accuracy of the approach, comparing with available data for the smallest systems, and comment on the outlook for larger systems that are less well-known and characterized. ^{1}B. Ruscic, Active Thermochemical Tables (ATcT) values based on ver. 1.118 of the Thermochemical Network (2015); available at ATcT.anl.gov ^{2}A. Tajti, P. G. Szalay, A. G. Császár, M. Kállay, J. Gauss, E. F. Valeev, B. A. Flowers, J. Vázquez, and J. F. Stanton. JCP 121, (2004): 11599.

Accurate step-FMCW ultrasound ranging and comparison with pulse-echo signaling methods

NASA Astrophysics Data System (ADS)

Natarajan, Shyam; Singh, Rahul S.; Lee, Michael; Cox, Brian P.; Culjat, Martin O.; Grundfest, Warren S.; Lee, Hua

2010-03-01

This paper presents a method setup for high-frequency ultrasound ranging based on stepped frequency-modulated continuous waves (FMCW), potentially capable of producing a higher signal-to-noise ratio (SNR) compared to traditional pulse-echo signaling. In current ultrasound systems, the use of higher frequencies (10-20 MHz) to enhance resolution lowers signal quality due to frequency-dependent attenuation. The proposed ultrasound signaling format, step-FMCW, is well-known in the radar community, and features lower peak power, wider dynamic range, lower noise figure and simpler electronics in comparison to pulse-echo systems. In pulse-echo ultrasound ranging, distances are calculated using the transmit times between a pulse and its subsequent echoes. In step-FMCW ultrasonic ranging, the phase and magnitude differences at stepped frequencies are used to sample the frequency domain. Thus, by taking the inverse Fourier transform, a comprehensive range profile is recovered that has increased immunity to noise over conventional ranging methods. Step-FMCW and pulse-echo waveforms were created using custom-built hardware consisting of an arbitrary waveform generator and dual-channel super heterodyne receiver, providing high SNR and in turn, accuracy in detection.

Maintenance of Time and Frequency in the DSN Using the Global Positioning System

NASA Technical Reports Server (NTRS)

Clements, P. A.; Kirk, A.; Borutzki, S. E.

1985-01-01

The Deep Space Network must maintain time and frequency within specified limits in order to accurately track the spacecraft engaged in deep space exploration. The DSN has three tracking complexes, located approximately equidistantly around the Earth. Various methods are used to coordinate the clocks among the three complexes. These methods include Loran-C, TV Line 10, very long baseline interferometry (VLBI), and the Global Positioning System (GPS). The GPS is becoming increasingly important because of the accuracy, precision, and rapid availability of the data; GPS receivers have been installed at each of the DSN complexes and are used to obtain daily time offsets between the master clock at each site and UTC(USNO/NBS). Calculations are made to obtain frequency offsets and Allan variances. These data are analyzed and used to monitor the performance of the hydrogen masers that provide the reference frequencies for the DSN frequency and timing system (DFT). A brief history of the GPS timing receivers in the DSN, a description of the data and information flow, data on the performance of the DSN master clocks and GPS measurement system, and a description of hydrogen maser frequency steering using these data are presented.

Computational efficiency for the surface renewal method

NASA Astrophysics Data System (ADS)

Kelley, Jason; Higgins, Chad

2018-04-01

Measuring surface fluxes using the surface renewal (SR) method requires programmatic algorithms for tabulation, algebraic calculation, and data quality control. A number of different methods have been published describing automated calibration of SR parameters. Because the SR method utilizes high-frequency (10 Hz+) measurements, some steps in the flux calculation are computationally expensive, especially when automating SR to perform many iterations of these calculations. Several new algorithms were written that perform the required calculations more efficiently and rapidly, and that tested for sensitivity to length of flux averaging period, ability to measure over a large range of lag timescales, and overall computational efficiency. These algorithms utilize signal processing techniques and algebraic simplifications that demonstrate simple modifications that dramatically improve computational efficiency. The results here complement efforts by other authors to standardize a robust and accurate computational SR method. Increased speed of computation time grants flexibility to implementing the SR method, opening new avenues for SR to be used in research, for applied monitoring, and in novel field deployments.

A new quasi-relativistic approach for density functional theory based on the normalized elimination of the small component

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2002-01-01

A recently developed variationally stable quasi-relativistic method, which is based on the low-order approximation to the method of normalized elimination of the small component, was incorporated into density functional theory (DFT). The new method was tested for diatomic molecules involving Ag, Cd, Au, and Hg by calculating equilibrium bond lengths, vibrational frequencies, and dissociation energies. The method is easy to implement into standard quantum chemical programs and leads to accurate results for the benchmark systems studied.

Accurate multireference calculations of the electronic structure of TiF 2 and TiCl 2

NASA Astrophysics Data System (ADS)

Vogel, M.; Wenzel, W.

2005-09-01

We report a systematic study of the electronic structure of two members of the transition metal dihalide family, TiF 2 and TiCl 2. Using the configuration interaction method in large basis sets we investigated the lowest 15 states of TiF 2 and TiCl 2. We report bond lengths, frequencies and dissociation energies of both molecules. For TiF 2 we found a near degeneracy of the ground and the first excited state with a possible breakdown of the Born-Oppenheimer approximation.

Proton Upset Monte Carlo Simulation

NASA Technical Reports Server (NTRS)

O'Neill, Patrick M.; Kouba, Coy K.; Foster, Charles C.

2009-01-01

The Proton Upset Monte Carlo Simulation (PROPSET) program calculates the frequency of on-orbit upsets in computer chips (for given orbits such as Low Earth Orbit, Lunar Orbit, and the like) from proton bombardment based on the results of heavy ion testing alone. The software simulates the bombardment of modern microelectronic components (computer chips) with high-energy (.200 MeV) protons. The nuclear interaction of the proton with the silicon of the chip is modeled and nuclear fragments from this interaction are tracked using Monte Carlo techniques to produce statistically accurate predictions.

Mitigating voltage lead errors of an AC Josephson voltage standard by impedance matching

NASA Astrophysics Data System (ADS)

Zhao, Dongsheng; van den Brom, Helko E.; Houtzager, Ernest

2017-09-01

A pulse-driven AC Josephson voltage standard (ACJVS) generates calculable AC voltage signals at low temperatures, whereas measurements are performed with a device under test (DUT) at room temperature. The voltage leads cause the output voltage to show deviations that scale with the frequency squared. Error correction mechanisms investigated so far allow the ACJVS to be operational for frequencies up to 100 kHz. In this paper, calculations are presented to deal with these errors in terms of reflected waves. Impedance matching at the source side of the system, which is loaded with a high-impedance DUT, is proposed as an accurate method to mitigate these errors for frequencies up to 1 MHz. Simulations show that the influence of non-ideal component characteristics, such as the tolerance of the matching resistor, the capacitance of the load input impedance, losses in the voltage leads, non-homogeneity in the voltage leads, a non-ideal on-chip connection and inductors between the Josephson junction array and the voltage leads, can be corrected for using the proposed procedures. The results show that an expanded uncertainty of 12 parts in 106 (k  =  2) at 1 MHz and 0.5 part in 106 (k  =  2) at 100 kHz is within reach.

Rapid Transient Pressure Field Computations in the Nearfield of Circular Transducers using Frequency Domain Time-Space Decomposition

PubMed Central

Alles, E. J.; Zhu, Y.; van Dongen, K. W. A.; McGough, R. J.

2013-01-01

The fast nearfield method, when combined with time-space decomposition, is a rapid and accurate approach for calculating transient nearfield pressures generated by ultrasound transducers. However, the standard time-space decomposition approach is only applicable to certain analytical representations of the temporal transducer surface velocity that, when applied to the fast nearfield method, are expressed as a finite sum of products of separate temporal and spatial terms. To extend time-space decomposition such that accelerated transient field simulations are enabled in the nearfield for an arbitrary transducer surface velocity, a new transient simulation method, frequency domain time-space decomposition (FDTSD), is derived. With this method, the temporal transducer surface velocity is transformed into the frequency domain, and then each complex-valued term is processed separately. Further improvements are achieved by spectral clipping, which reduces the number of terms and the computation time. Trade-offs between speed and accuracy are established for FDTSD calculations, and pressure fields obtained with the FDTSD method for a circular transducer are compared to those obtained with Field II and the impulse response method. The FDTSD approach, when combined with the fast nearfield method and spectral clipping, consistently achieves smaller errors in less time and requires less memory than Field II or the impulse response method. PMID:23160476

Polarizability and the optical theorem for a two-level atom with radiative broadening

NASA Astrophysics Data System (ADS)

Berman, Paul R.; Boyd, Robert W.; Milonni, Peter W.

2006-11-01

The effect of spontaneous decay on the linear polarizability of an atom is typically included by adding imaginary parts to the frequency denominators that appear in the Kramers-Heisenberg formula. It has been shown for a two-level atom with radiative broadening that these (frequency-dependent) imaginary parts must be included in both the resonant and antiresonant frequency denominators [P. W. Milonni and R. W. Boyd, Phys. Rev. A 69, 023814 (2004)]; however, the expression obtained by Milonni and Boyd for the polarizability does not satisfy the optical theorem, if contributions from non-rotating-wave terms are included. In this paper, we derive a more accurate expression for the polarizability. The calculations are rather complicated and require that we go beyond the standard Weisskopf-Wigner approximation. We present calculations carried out in both the Heisenberg and Schrödinger pictures, since they offer complementary methods for understanding the dynamics of the Rayleigh scattering associated with the atomic polarizability. Moreover, it is shown that the shifts associated with the excited state are not the Lamb shifts of an isolated atom, but depend on the dynamics of the atom-field interaction. Our results for the polarizability are consistent with those obtained recently by Loudon and Barnett using a Green’s-function approach.

Physics of compact nonthermal sources. III - Energetic considerations. [electron synchrotron radiation

NASA Technical Reports Server (NTRS)

Burbidge, G. R.; Jones, T. W.; Odell, S. L.

1974-01-01

The energy content of the compact incoherent electron-synchrotron sources 3C 84, 3C 120, 3C 273, 3C 279, 3C 454.3, CTA 102, 3C 446, PKS 2134+004, VRO 42.22.01 and OJ 287 is calculated on the assumption that the low-frequency turnovers in the radio spectrum are due to self-absorption and that the electron distribution is isotropic. The dependence of the source parameters on various modifications of the standard assumptions is determined. These involve relativistic motions, alternate explanations for the low-frequency turnover, proton-synchrotron radiation, and distance to the source. The canonical interpretation is found to be accurate in many respects; some of the difficulties and ways of dealing with them are discussed in detail.

Frequency domain analysis of the random loading of cracked panels

NASA Technical Reports Server (NTRS)

Doyle, James F.

1994-01-01

The primary effort concerned the development of analytical methods for the accurate prediction of the effect of random loading on a panel with a crack. Of particular concern was the influence of frequency on the stress intensity factor behavior. Many modern structures, such as those found in advanced aircraft, are lightweight and susceptible to critical vibrations, and consequently dynamic response plays a very important role in their analysis. The presence of flaws and cracks can have catastrophic consequences. The stress intensity factor, K, emerges as a very significant parameter that characterizes the crack behavior. In analyzing the dynamic response of panels that contain cracks, the finite element method is used, but because this type of problem is inherently computationally intensive, a number of ways of calculating K more efficiently are explored.

Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach.

PubMed

Chattopadhyay, Sudip; Chaudhuri, Rajat K; Freed, Karl F

2011-04-28

The improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method enables an economical and reasonably accurate treatment of static correlation in systems with significant multireference character, even when using a moderate basis set. This IVO-CASCI method supplants the computationally more demanding complete active space self-consistent field (CASSCF) method by producing comparable accuracy with diminished computational effort because the IVO-CASCI approach does not require additional iterations beyond an initial SCF calculation, nor does it encounter convergence difficulties or multiple solutions that may be found in CASSCF calculations. Our IVO-CASCI analytical gradient approach is applied to compute the equilibrium geometry for the ground and lowest excited state(s) of the theoretically very challenging 2,6-pyridyne, 1,2,3-tridehydrobenzene and 1,3,5-tridehydrobenzene anionic systems for which experiments are lacking, accurate quantum calculations are almost completely absent, and commonly used calculations based on single reference configurations fail to provide reasonable results. Hence, the computational complexity provides an excellent test for the efficacy of multireference methods. The present work clearly illustrates that the IVO-CASCI analytical gradient method provides a good description of the complicated electronic quasi-degeneracies during the geometry optimization process for the radicaloid anions. The IVO-CASCI treatment produces almost identical geometries as the CASSCF calculations (performed for this study) at a fraction of the computational labor. Adiabatic energy gaps to low lying excited states likewise emerge from the IVO-CASCI and CASSCF methods as very similar. We also provide harmonic vibrational frequencies to demonstrate the stability of the computed geometries.

In Vivo, High-Frequency Three-Dimensional Cardiac MR Elastography: Feasibility in Normal Volunteers

PubMed Central

Arani, Arvin; Glaser, Kevin L.; Arunachalam, Shivaram P.; Rossman, Phillip J.; Lake, David S.; Trzasko, Joshua D.; Manduca, Armando; McGee, Kiaran P.; Ehman, Richard L.; Araoz, Philip A.

2016-01-01

Purpose Noninvasive stiffness imaging techniques (elastography) can image myocardial tissue biomechanics in vivo. For cardiac MR elastography (MRE) techniques, the optimal vibration frequency for in vivo experiments is unknown. Furthermore, the accuracy of cardiac MRE has never been evaluated in a geometrically accurate phantom. Therefore, the purpose of this study was to determine the necessary driving frequency to obtain accurate three-dimensional (3D) cardiac MRE stiffness estimates in a geometrically accurate diastolic cardiac phantom and to determine the optimal vibration frequency that can be introduced in healthy volunteers. Methods The 3D cardiac MRE was performed on eight healthy volunteers using 80 Hz, 100 Hz, 140 Hz, 180 Hz, and 220 Hz vibration frequencies. These frequencies were tested in a geometrically accurate diastolic heart phantom and compared with dynamic mechanical analysis (DMA). Results The 3D Cardiac MRE was shown to be feasible in volunteers at frequencies as high as 180 Hz. MRE and DMA agreed within 5% at frequencies greater than 180 Hz in the cardiac phantom. However, octahedral shear strain signal to noise ratios and myocardial coverage was shown to be highest at a frequency of 140 Hz across all subjects. Conclusion This study motivates future evaluation of high-frequency 3D MRE in patient populations. PMID:26778442

Exact Calculation of the Joint Allele Frequency Spectrum for Isolation with Migration Models.

PubMed

Kern, Andrew D; Hey, Jody

2017-09-01

Population genomic datasets collected over the past decade have spurred interest in developing methods that can utilize massive numbers of loci for inference of demographic and selective histories of populations. The allele frequency spectrum (AFS) provides a convenient statistic for such analysis, and, accordingly, much attention has been paid to predicting theoretical expectations of the AFS under a number of different models. However, to date, exact solutions for the joint AFS of two or more populations under models of migration and divergence have not been found. Here, we present a novel Markov chain representation of the coalescent on the state space of the joint AFS that allows for rapid, exact calculation of the joint AFS under isolation with migration (IM) models. In turn, we show how our Markov chain method, in the context of composite likelihood estimation, can be used for accurate inference of parameters of the IM model using SNP data. Lastly, we apply our method to recent whole genome datasets from African Drosophila melanogaster . Copyright © 2017 Kern and Hey.

Electronic Structure, Dielectric Response, and Surface Charge Distribution of RGD (1FUV) Peptide

PubMed Central

Adhikari, Puja; Wen, Amy M.; French, Roger H.; Parsegian, V. Adrian; Steinmetz, Nicole F.; Podgornik, Rudolf; Ching, Wai-Yim

2014-01-01

Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor. PMID:25001596

Characterization of isolated 1-aza-adamantan-4-one (C9H13NO) from microwave, millimeter-wave and infrared spectroscopy supported by electronic structure calculations

NASA Astrophysics Data System (ADS)

Pirali, O.; Goubet, M.; Boudon, V.; D'Accolti, L.; Fusco, C.; Annese, C.

2017-08-01

We have synthesized 1-aza-adamantan-4-one (C9H13NO) starting from commercial 1,4-cyclohexanedionemonoethylene acetal and tosylmethylisocianide, following a procedure already described in the literature. The high degree of sample purity was demonstrated by gas chromatography and mass spectrometric measurements and its structure evidenced by 1H and 13C NMR spectroscopy. Among numerous interests in physical chemistry, this target molecule is of high relevance for mechanistic evaluation and the synthesis of novel pharmaceutical compounds. We present a thorough spectroscopic study of this molecule by gas phase vibrational and rotational spectroscopy. Accurate vibrational frequencies have been determined from infrared and far-infrared spectra. The pure rotational spectrum of the molecule has been recorded both by cavity-based Fourier transform microwave spectroscopy in the 2-20 GHz region by supersonically expanding the vapor pressure of the warm sample and by room-temperature absorption spectroscopy in the 140-220 GHz range. Accurate sets of rotational and centrifugal distortion parameters of 1-aza-adamantan-4-one in its ground state and in five vibrationally excited states have been derived from these measurements and compared to accurate quantum chemical calculations. The hyperfine parameters have been discussed in terms of molecular structure around the nitrogen quadrupole nucleus.

Time-Frequency Analysis of the Dispersion of Lamb Modes

NASA Technical Reports Server (NTRS)

Prosser, W. H.; Seale, Michael D.; Smith, Barry T.

1999-01-01

Accurate knowledge of the velocity dispersion of Lamb modes is important for ultrasonic nondestructive evaluation methods used in detecting and locating flaws in thin plates and in determining their elastic stiffness coefficients. Lamb mode dispersion is also important in the acoustic emission technique for accurately triangulating the location of emissions in thin plates. In this research, the ability to characterize Lamb mode dispersion through a time-frequency analysis (the pseudo Wigner-Ville distribution) was demonstrated. A major advantage of time-frequency methods is the ability to analyze acoustic signals containing multiple propagation modes, which overlap and superimpose in the time domain signal. By combining time-frequency analysis with a broadband acoustic excitation source, the dispersion of multiple Lamb modes over a wide frequency range can be determined from as little as a single measurement. In addition, the technique provides a direct measurement of the group velocity dispersion. The technique was first demonstrated in the analysis of a simulated waveform in an aluminum plate in which the Lamb mode dispersion was well known. Portions of the dispersion curves of the A(sub 0), A(sub 1), S(sub 0), and S(sub 2)Lamb modes were obtained from this one waveform. The technique was also applied for the analysis of experimental waveforms from a unidirectional graphite/epoxy composite plate. Measurements were made both along, and perpendicular to the fiber direction. In this case, the signals contained only the lowest order symmetric and antisymmetric modes. A least squares fit of the results from several source to detector distances was used. Theoretical dispersion curves were calculated and are shown to be in good agreement with experimental results.

Seismic waveform sensitivity to global boundary topography

NASA Astrophysics Data System (ADS)

Colombi, Andrea; Nissen-Meyer, Tarje; Boschi, Lapo; Giardini, Domenico

2012-09-01

We investigate the implications of lateral variations in the topography of global seismic discontinuities, in the framework of high-resolution forward modelling and seismic imaging. We run 3-D wave-propagation simulations accurate at periods of 10 s and longer, with Earth models including core-mantle boundary topography anomalies of ˜1000 km spatial wavelength and up to 10 km height. We obtain very different waveform signatures for PcP (reflected) and Pdiff (diffracted) phases, supporting the theoretical expectation that the latter are sensitive primarily to large-scale structure, whereas the former only to small scale, where large and small are relative to the frequency. PcP at 10 s seems to be well suited to map such a small-scale perturbation, whereas Pdiff at the same frequency carries faint signatures that do not allow any tomographic reconstruction. Only at higher frequency, the signature becomes stronger. We present a new algorithm to compute sensitivity kernels relating seismic traveltimes (measured by cross-correlation of observed and theoretical seismograms) to the topography of seismic discontinuities at any depth in the Earth using full 3-D wave propagation. Calculation of accurate finite-frequency sensitivity kernels is notoriously expensive, but we reduce computational costs drastically by limiting ourselves to spherically symmetric reference models, and exploiting the axial symmetry of the resulting propagating wavefield that collapses to a 2-D numerical domain. We compute and analyse a suite of kernels for upper and lower mantle discontinuities that can be used for finite-frequency waveform inversion. The PcP and Pdiff sensitivity footprints are in good agreement with the result obtained cross-correlating perturbed and unperturbed seismogram, validating our approach against full 3-D modelling to invert for such structures.

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

PubMed Central

Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

2014-01-01

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

The Low-Noise Potential of Distributed Propulsion on a Catamaran Aircraft

NASA Technical Reports Server (NTRS)

Posey, Joe W.; Tinetti, A. F.; Dunn, M. H.

2006-01-01

The noise shielding potential of an inboard-wing catamaran aircraft when coupled with distributed propulsion is examined. Here, only low-frequency jet noise from mid-wing-mounted engines is considered. Because low frequencies are the most difficult to shield, these calculations put a lower bound on the potential shielding benefit. In this proof-of-concept study, simple physical models are used to describe the 3-D scattering of jet noise by conceptualized catamaran aircraft. The Fast Scattering Code is used to predict noise levels on and about the aircraft. Shielding results are presented for several catamaran type geometries and simple noise source configurations representative of distributed propulsion radiation. Computational analyses are presented that demonstrate the shielding benefits of distributed propulsion and of increasing the width of the inboard wing. Also, sample calculations using the FSC are presented that demonstrate additional noise reduction on the aircraft fuselage by the use of acoustic liners on the inboard wing trailing edge. A full conceptual aircraft design would have to be analyzed over a complete mission to more accurately quantify community noise levels and aircraft performance, but the present shielding calculations show that a large acoustic benefit could be achieved by combining distributed propulsion and liner technology with a twin-fuselage planform.

Advantages of the incoherent uniform theory of diffraction for acoustic calculations in open-plan offices.

PubMed

Chevret, P

2015-01-01

Sound prediction in open-plan offices is a real challenge for room acoustics models because of the large dimensions involved and because of the complexity of the interior layout. For these reasons, the geometrical theory, based on a high frequency hypothesis, is often cited as an advantageous solution. Two types of approaches are, in general, developed under this hypothesis: the phase-included approach and the energy-based or "incoherent" approach. In this paper, comparisons are presented between calculations performed using these two approaches and measurements conducted in the laboratory where workstations were separated by low dividers and placed under ceilings that were absorbent to various extents. Particular attention was paid to processing diffraction using the uniform theory of diffraction. Narrow-band comparisons between calculations and measurements show that the phase-included model is flawed at low frequencies whenever the characteristic dimensions of the elements of the room (desk, low divider, etc.) are of the same order of magnitude as the wavelength. Conversely, the incoherent formulation, which removes the part played by the interference, gives results at least as accurate, be it in octave band or overall. Boasting very short computation times, the incoherent approach opens up interesting prospects for acoustic predictions in large open-plan offices.

Three-dimensional wave field modeling by a collocated-grid finite-difference method in the anelastic model with surface topography

NASA Astrophysics Data System (ADS)

Wang, N.; Li, J.; Borisov, D.; Gharti, H. N.; Shen, Y.; Zhang, W.; Savage, B. K.

2016-12-01

We incorporate 3D anelastic attenuation into the collocated-grid finite-difference method on curvilinear grids (Zhang et al., 2012), using the rheological model of the generalized Maxwell body (Emmerich and Korn, 1987; Moczo and Kristek, 2005; Käser et al., 2007). We follow a conventional procedure to calculate the anelastic coefficients (Emmerich and Korn, 1987) determined by the Q(ω)-law, with a modification in the choice of frequency band and thus the relaxation frequencies that equidistantly cover the logarithmic frequency range. We show that such an optimization of anelastic coefficients is more accurate when using a fixed number of relaxation mechanisms to fit the frequency independent Q-factors. We use curvilinear grids to represent the surface topography. The velocity-stress form of the 3D isotropic anelastic wave equation is solved with a collocated-grid finite-difference method. Compared with the elastic case, we need to solve additional material-independent anelastic functions (Kristek and Moczo, 2003) for the mechanisms at each relaxation frequency. Based on the stress-strain relation, we calculate the spatial partial derivatives of the anelastic functions indirectly thereby saving computational storage and improving computational efficiency. The complex-frequency-shifted perfectly matched layer (CFS-PML) is used for the absorbing boundary condition based on the auxiliary difference equation (Zhang and Shen, 2010). The traction image method (Zhang and Chen, 2006) is employed for the free-surface boundary condition. We perform several numerical experiments including homogeneous full-space models and layered half-space models, considering both flat and 3D Gaussian-shape hill surfaces. The results match very well with those of the spectral-element method (Komatitisch and Tromp, 2002; Savage et al., 2010), verifying the simulations by our method in the anelastic model with surface topography.

Radio-Frequency Tank Eigenmode Sensor for Propellant Quantity Gauging

NASA Technical Reports Server (NTRS)

Zimmerli, Gregory A.; Buchanan, David A.; Follo, Jeffrey C.; Vaden, Karl R.; Wagner, James D.; Asipauskas, Marius; Herlacher, Michael D.

2010-01-01

Although there are several methods for determining liquid level in a tank, there are no proven methods to quickly gauge the amount of propellant in a tank while it is in low gravity or under low-settling thrust conditions where propellant sloshing is an issue. Having the ability to quickly and accurately gauge propellant tanks in low-gravity is an enabling technology that would allow a spacecraft crew or mission control to always know the amount of propellant onboard, thus increasing the chances for a successful mission. The Radio Frequency Mass Gauge (RFMG) technique measures the electromagnetic eigenmodes, or natural resonant frequencies, of a tank containing a dielectric fluid. The essential hardware components consist of an RF network analyzer that measures the reflected power from an antenna probe mounted internal to the tank. At a resonant frequency, there is a drop in the reflected power, and these inverted peaks in the reflected power spectrum are identified as the tank eigenmode frequencies using a peak-detection software algorithm. This information is passed to a pattern-matching algorithm, which compares the measured eigenmode frequencies with a database of simulated eigenmode frequencies at various fill levels. A best match between the simulated and measured frequency values occurs at some fill level, which is then reported as the gauged fill level. The database of simulated eigenmode frequencies is created by using RF simulation software to calculate the tank eigenmodes at various fill levels. The input to the simulations consists of a fairly high-fidelity tank model with proper dimensions and including internal tank hardware, the dielectric properties of the fluid, and a defined liquid/vapor interface. Because of small discrepancies between the model and actual hardware, the measured empty tank spectra and simulations are used to create a set of correction factors for each mode (typically in the range of 0.999 1.001), which effectively accounts for the small discrepancies. These correction factors are multiplied to the modes at all fill levels. By comparing several measured modes with the simulations, it is possible to accurately gauge the amount of propellant in the tank. An advantage of the RFMG approach of applying computer simulations and a pattern-matching algorithm is that the Although there are several methods for determining liquid level in a tank, there are no proven methods to quickly gauge the amount of propellant in a tank while it is in low gravity or under low-settling thrust conditions where propellant sloshing is an issue. Having the ability to quickly and accurately gauge propellant tanks in low-gravity is an enabling technology that would allow a spacecraft crew or mission control to always know the amount of propellant onboard, thus increasing the chances for a successful mission. The Radio Frequency Mass Gauge (RFMG) technique measures the electromagnetic eigenmodes, or natural resonant frequencies, of a tank containing a dielectric fluid. The essential hardware components consist of an RF network analyzer that measures the reflected power from an antenna probe mounted internal to the tank. At a resonant frequency, there is a drop in the reflected power, and these inverted peaks in the reflected power spectrum are identified as the tank eigenmode frequencies using a peak-detection software algorithm. This information is passed to a pattern-matching algorithm, which compares the measured eigenmode frequencies with a database of simulated eigenmode frequencies at various fill levels. A best match between the simulated and measured frequency values occurs at some fill level, which is then reported as the gauged fill level. The database of simulated eigenmode frequencies is created by using RF simulation software to calculate the tank eigenmodes at various fill levels. The input to the simulations consists of a fairly high-fidelity tank model with proper dimensions and including internal tank harare, the dielectric properties of the fluid, and a defined liquid/vapor interface. Because of small discrepancies between the model and actual hardware, the measured empty tank spectra and simulations are used to create a set of correction factors for each mode (typically in the range of 0.999 1.001), which effectively accounts for the small discrepancies. These correction factors are multiplied to the modes at all fill levels. By comparing several measured modes with the simulations, it is possible to accurately gauge the amount of propellant in the tank. An advantage of the RFMG approach of applying computer simulations and a pattern-matching algorithm is that the

Monitoring and localization of buried plastic natural gas pipes using passive RF tags

NASA Astrophysics Data System (ADS)

Mondal, Saikat; Kumar, Deepak; Ghazali, Mohd. Ifwat; Chahal, Prem; Udpa, Lalita; Deng, Yiming

2018-04-01

A passive harmonic radio frequency (RF) tag on the pipe with added sensing capabilities is proposed in this paper. Radio frequency identification (RFID) based tagging has already emerged as a potential solution for chemical sensing, location detection, animal tagging, etc. Harmonic transponders are already quite popular compared to conventional RFIDs due to their improved signal to noise ratio (SNR). However, the operating frequency, transmitted power and tag efficiency become critical issues for underground RFIDs. In this paper, a comprehensive on-tag sensing, power budget and frequency analyses is performed for buried harmonic tag design. Accurate tracking of infrastructure burial depth is proposed to reduce the probability of failure of underground pipelines. Burial depth is estimated using phase information of received signals at different frequencies calculated using genetic algorithm (GA) based optimization for post processing. Suitable frequency range is determined for a variety of soil with different moisture content for small tag-antenna size. Different types of harmonic tags such as 1) Schottky diode, 2) Non-linear Transmission Line (NLTL) were compared for underground applications. In this study, the power, frequency and tag design have been optimized to achieve small antenna size, minimum signal loss and simple reader circuit for underground detection at up to 5 feet depth in different soil medium and moisture contents.

Passive RFID Rotation Dimension Reduction via Aggregation

NASA Astrophysics Data System (ADS)

Matthews, Eric

Radio Frequency IDentification (RFID) has applications in object identification, position, and orientation tracking. RFID technology can be applied in hospitals for patient and equipment tracking, stores and warehouses for product tracking, robots for self-localisation, tracking hazardous materials, or locating any other desired object. Efficient and accurate algorithms that perform localisation are required to extract meaningful data beyond simple identification. A Received Signal Strength Indicator (RSSI) is the strength of a received radio frequency signal used to localise passive and active RFID tags. Many factors affect RSSI such as reflections, tag rotation in 3D space, and obstacles blocking line-of-sight. LANDMARC is a statistical method for estimating tag location based on a target tag's similarity to surrounding reference tags. LANDMARC does not take into account the rotation of the target tag. By either aggregating multiple reference tag positions at various rotations, or by determining a rotation value for a newly read tag, we can perform an expected value calculation based on a comparison to the k-most similar training samples via an algorithm called K-Nearest Neighbours (KNN) more accurately. By choosing the average as the aggregation function, we improve the relative accuracy of single-rotation LANDMARC localisation by 10%, and any-rotation localisation by 20%.

VizieR Online Data Catalog: Doubly 13C-substituted ethyl cyanide (Margules+,

NASA Astrophysics Data System (ADS)

Margules, L.; Belloche, A.; Muller, H. S. P.; Motiyenko, R. A.; Guillemin, J.-C.; Garrod, R. T.; Menten, K. M.

2016-04-01

We identified more than 5000 rotational transitions, pertaining to more than 3500 different transition frequencies, in the laboratory for each of the three doubly 13C-substituted isotopomers. The quantum numbers reach J~115 and Ka~35, resulting in accurate spectroscopic parameters and accurate rest frequency calculations beyond 1000 GHz for strong to moderately weak transitions of either isotopomer. All three species are unambiguously detected in our ALMA data. The 12C/13C column density ratio of the isotopomers with one 13C atom to those with two 13C atoms is about 25. Ethyl cyanide is the second molecule after methyl cyanide for which isotopologues containing two 13C atoms have been securely detected in the interstellar medium. The model of our ethyl cyanide data suggests that we should be able to detect vibrational satellites of the main species up to at least v19=1 at 1130K and up to v13+v21=2 at 600K for the isotopologues with one 13C atom in our present ALMA data. Such satellites may be too weak to be identified unambiguously for isotopologues with two 13C atoms. (3 data files).

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

NASA Technical Reports Server (NTRS)

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

2013-01-01

It has been shown that rotational lines observed in the Horsehead nebula photon-dominated-region (PDR) are probably not caused by l-C3H+, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to provide highly accurate rotational constants, as well as fundamental vibrational frequencies, for another candidate carrier: 1 (sup 1)A' C3H(-). The ab initio computed spectroscopic constants provided in this work are, compared to those necessary to define the observed lines, as accurate as the computed spectroscopic constants for many of the known interstellar anions. Additionally, the computed D-eff for C3H(-) is three times closer to the D deduced from the observed Horsehead nebula lines relative to l-C3H(+). As a result, 1 (sup 1)A' C3H(-). is a more viable candidate for these observed rotational transitions and would be the seventh confirmed interstellar anion detected within the past decade and the first C(sub n)H(-) molecular anion with an odd n.

Digital Signal Processing Methods for Ultrasonic Echoes.

PubMed

Sinding, Kyle; Drapaca, Corina; Tittmann, Bernhard

2016-04-28

Digital signal processing has become an important component of data analysis needed in industrial applications. In particular, for ultrasonic thickness measurements the signal to noise ratio plays a major role in the accurate calculation of the arrival time. For this application a band pass filter is not sufficient since the noise level cannot be significantly decreased such that a reliable thickness measurement can be performed. This paper demonstrates the abilities of two regularization methods - total variation and Tikhonov - to filter acoustic and ultrasonic signals. Both of these methods are compared to a frequency based filtering for digitally produced signals as well as signals produced by ultrasonic transducers. This paper demonstrates the ability of the total variation and Tikhonov filters to accurately recover signals from noisy acoustic signals faster than a band pass filter. Furthermore, the total variation filter has been shown to reduce the noise of a signal significantly for signals with clear ultrasonic echoes. Signal to noise ratios have been increased over 400% by using a simple parameter optimization. While frequency based filtering is efficient for specific applications, this paper shows that the reduction of noise in ultrasonic systems can be much more efficient with regularization methods.

Accurate Energy Consumption Modeling of IEEE 802.15.4e TSCH Using Dual-BandOpenMote Hardware.

PubMed

Daneels, Glenn; Municio, Esteban; Van de Velde, Bruno; Ergeerts, Glenn; Weyn, Maarten; Latré, Steven; Famaey, Jeroen

2018-02-02

The Time-Slotted Channel Hopping (TSCH) mode of the IEEE 802.15.4e amendment aims to improve reliability and energy efficiency in industrial and other challenging Internet-of-Things (IoT) environments. This paper presents an accurate and up-to-date energy consumption model for devices using this IEEE 802.15.4e TSCH mode. The model identifies all network-related CPU and radio state changes, thus providing a precise representation of the device behavior and an accurate prediction of its energy consumption. Moreover, energy measurements were performed with a dual-band OpenMote device, running the OpenWSN firmware. This allows the model to be used for devices using 2.4 GHz, as well as 868 MHz. Using these measurements, several network simulations were conducted to observe the TSCH energy consumption effects in end-to-end communication for both frequency bands. Experimental verification of the model shows that it accurately models the consumption for all possible packet sizes and that the calculated consumption on average differs less than 3% from the measured consumption. This deviation includes measurement inaccuracies and the variations of the guard time. As such, the proposed model is very suitable for accurate energy consumption modeling of TSCH networks.

Accurate Energy Consumption Modeling of IEEE 802.15.4e TSCH Using Dual-BandOpenMote Hardware

PubMed Central

Municio, Esteban; Van de Velde, Bruno; Latré, Steven

2018-01-01

The Time-Slotted Channel Hopping (TSCH) mode of the IEEE 802.15.4e amendment aims to improve reliability and energy efficiency in industrial and other challenging Internet-of-Things (IoT) environments. This paper presents an accurate and up-to-date energy consumption model for devices using this IEEE 802.15.4e TSCH mode. The model identifies all network-related CPU and radio state changes, thus providing a precise representation of the device behavior and an accurate prediction of its energy consumption. Moreover, energy measurements were performed with a dual-band OpenMote device, running the OpenWSN firmware. This allows the model to be used for devices using 2.4 GHz, as well as 868 MHz. Using these measurements, several network simulations were conducted to observe the TSCH energy consumption effects in end-to-end communication for both frequency bands. Experimental verification of the model shows that it accurately models the consumption for all possible packet sizes and that the calculated consumption on average differs less than 3% from the measured consumption. This deviation includes measurement inaccuracies and the variations of the guard time. As such, the proposed model is very suitable for accurate energy consumption modeling of TSCH networks. PMID:29393900

Calculation of zero-offset vertical seismic profiles generated by a horizontal point force acting on the surface of an elastic half-space

USGS Publications Warehouse

Hsi-Ping, Liu

1990-01-01

Impulse responses including near-field terms have been obtained in closed form for the zero-offset vertical seismic profiles generated by a horizontal point force acting on the surface of an elastic half-space. The method is based on the correspondence principle. Through transformation of variables, the Fourier transform of the elastic impulse response is put in a form such that the Fourier transform of the corresponding anelastic impulse response can be expressed as elementary functions and their definite integrals involving distance angular frequency, phase velocities, and attenuation factors. These results are used for accurate calculation of shear-wave arrival rise times of synthetic seismograms needed for data interpretation of anelastic-attenuation measurements in near-surface sediment. -Author

SENSITIVITY OF STRUCTURAL RESPONSE TO GROUND MOTION SOURCE AND SITE PARAMETERS.

USGS Publications Warehouse

Safak, Erdal; Brebbia, C.A.; Cakmak, A.S.; Abdel Ghaffar, A.M.

1985-01-01

Designing structures to withstand earthquakes requires an accurate estimation of the expected ground motion. While engineers use the peak ground acceleration (PGA) to model the strong ground motion, seismologists use physical characteristics of the source and the rupture mechanism, such as fault length, stress drop, shear wave velocity, seismic moment, distance, and attenuation. This study presents a method for calculating response spectra from seismological models using random vibration theory. It then investigates the effect of various source and site parameters on peak response. Calculations are based on a nonstationary stochastic ground motion model, which can incorporate all the parameters both in frequency and time domains. The estimation of the peak response accounts for the effects of the non-stationarity, bandwidth and peak correlations of the response.

Resummation of divergent perturbation series: Application to the vibrational states of H2CO molecule

NASA Astrophysics Data System (ADS)

Duchko, A. N.; Bykov, A. D.

2015-10-01

Large-order Rayleigh-Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H2CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonance mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ˜5000 cm-1), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm.

Digitised evaluation of speech intelligibility using vowels in maxillectomy patients.

PubMed

Sumita, Y I; Hattori, M; Murase, M; Elbashti, M E; Taniguchi, H

2018-03-01

Among the functional disabilities that patients face following maxillectomy, speech impairment is a major factor influencing quality of life. Proper rehabilitation of speech, which may include prosthodontic and surgical treatments and speech therapy, requires accurate evaluation of speech intelligibility (SI). A simple, less time-consuming yet accurate evaluation is desirable both for maxillectomy patients and the various clinicians providing maxillofacial treatment. This study sought to determine the utility of digital acoustic analysis of vowels for the prediction of SI in maxillectomy patients, based on a comprehensive understanding of speech production in the vocal tract of maxillectomy patients and its perception. Speech samples were collected from 33 male maxillectomy patients (mean age 57.4 years) in two conditions, without and with a maxillofacial prosthesis, and formant data for the vowels /a/,/e/,/i/,/o/, and /u/ were calculated based on linear predictive coding. The frequency range of formant 2 (F2) was determined by differences between the minimum and maximum frequency. An SI test was also conducted to reveal the relationship between SI score and F2 range. Statistical analyses were applied. F2 range and SI score were significantly different between the two conditions without and with a prosthesis (both P < .0001). F2 range was significantly correlated with SI score in both the conditions (Spearman's r = .843, P < .0001; r = .832, P < .0001, respectively). These findings indicate that calculating the F2 range from 5 vowels has clinical utility for the prediction of SI after maxillectomy. © 2017 John Wiley & Sons Ltd.

Resummation of divergent perturbation series: Application to the vibrational states of H2CO molecule.

PubMed

Duchko, A N; Bykov, A D

2015-10-21

Large-order Rayleigh-Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H2CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonance mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ∼5000 cm(-1)), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm.

XTRAN2L - A PROGRAM FOR SOLVING THE GENERAL-FREQUENCY UNSTEADY TWO-DIMENSIONAL TRANSONIC SMALL-DISTURBANCE EQUATIONS

NASA Technical Reports Server (NTRS)

Seidel, D. A.

1994-01-01

The Program for Solving the General-Frequency Unsteady Two-Dimensional Transonic Small-Disturbance Equation, XTRAN2L, is used to calculate time-accurate, finite-difference solutions of the nonlinear, small-disturbance potential equation for two- dimensional transonic flow about airfoils. The code can treat forced harmonic, pulse, or aeroelastic transient type motions. XTRAN2L uses a transonic small-disturbance equation that incorporates a time accurate finite-difference scheme. Airfoil flow tangency boundary conditions are defined to include airfoil contour, chord deformation, nondimensional plunge displacement, pitch, and trailing edge control surface deflection. Forced harmonic motion can be based on: 1) coefficients of harmonics based on information from each quarter period of the last cycle of harmonic motion; or 2) Fourier analyses of the last cycle of motion. Pulse motion (an alternate to forced harmonic motion) in which the airfoil is given a small prescribed pulse in a given mode of motion, and the aerodynamic transients are calculated. An aeroelastic transient capability is available within XTRAN2L, wherein the structural equations of motion are coupled with the aerodynamic solution procedure for simultaneous time-integration. The wake is represented as a slit downstream of the airfoil trailing edge. XTRAN2L includes nonreflecting farfield boundary conditions. XTRAN2L was developed on a CDC CYBER mainframe running under NOS 2.4. It is written in FORTRAN 5 and uses overlays to minimize storage requirements. The program requires 120K of memory in overlayed form. XTRAN2L was developed in 1987.

Mean Expected Error in Prediction of Total Body Water: A True Accuracy Comparison between Bioimpedance Spectroscopy and Single Frequency Regression Equations

PubMed Central

Abtahi, Shirin; Abtahi, Farhad; Ellegård, Lars; Johannsson, Gudmundur; Bosaeus, Ingvar

2015-01-01

For several decades electrical bioimpedance (EBI) has been used to assess body fluid distribution and body composition. Despite the development of several different approaches for assessing total body water (TBW), it remains uncertain whether bioimpedance spectroscopic (BIS) approaches are more accurate than single frequency regression equations. The main objective of this study was to answer this question by calculating the expected accuracy of a single measurement for different EBI methods. The results of this study showed that all methods produced similarly high correlation and concordance coefficients, indicating good accuracy as a method. Even the limits of agreement produced from the Bland-Altman analysis indicated that the performance of single frequency, Sun's prediction equations, at population level was close to the performance of both BIS methods; however, when comparing the Mean Absolute Percentage Error value between the single frequency prediction equations and the BIS methods, a significant difference was obtained, indicating slightly better accuracy for the BIS methods. Despite the higher accuracy of BIS methods over 50 kHz prediction equations at both population and individual level, the magnitude of the improvement was small. Such slight improvement in accuracy of BIS methods is suggested insufficient to warrant their clinical use where the most accurate predictions of TBW are required, for example, when assessing over-fluidic status on dialysis. To reach expected errors below 4-5%, novel and individualized approaches must be developed to improve the accuracy of bioimpedance-based methods for the advent of innovative personalized health monitoring applications. PMID:26137489

Anechoic Chamber test of the Electromagnetic Measurement System ground test unit

NASA Astrophysics Data System (ADS)

Stevenson, L. E.; Scott, L. D.; Oakes, E. T.

1987-04-01

The Electromagnetic Measurement System (EMMS) will acquire data on electromagnetic (EM) environments at key weapon locations on various aircraft certified for nuclear weapons. The high-frequency ground unit of the EMMS consists of an instrumented B61 bomb case that will measure (with current probes) the localized current density resulting from an applied EM field. For this portion of the EMMS, the first system test was performed in the Anechoic Chamber Facility at Sandia National Laboratories, Albuquerque, New Mexico. The EMMS pod was subjected to EM radiation at microwave frequencies of 1, 3, and 10 GHz. At each frequency, the EMMS pod was rotated at many positions relative to the microwave source so that the individual current probes were exposed to a direct line-of-sight illumination. The variations between the measured and calculated electric fields for the current probes with direct illumination by the EM source are within a few db. The results obtained from the anechoic test were better than expected and verify that the high frequency ground portion of the EMMS will accurately measure the EM environments for which it was designed.

Calculation of the structures, stabilities, and vibrational spectra of arsenites, thioarsenites and thioarsenates in aqueous solution

NASA Astrophysics Data System (ADS)

Tossell, J. A.; Zimmermann, M. D.

2008-11-01

Structures, stabilities and vibrational spectra have been calculated using molecular quantum mechanical methods for As(OH) 3, AsO(OH) 3, As(SH) 3, AsS(SH) 3 and their conjugate bases and for several species with partial substitution of S for O. Properties for the neutral gas-phase molecules are calculated with state-of-the-art methods which yield As sbnd L distances within 0. 01 Å and As sbnd L stretching frequencies within 10 cm -1 of experiment. Similar accuracy is obtained for neutral molecules in solution using a polarizable continuum model (PCM). For monoanions such as AsO(OH)2- and AsS(SH)2-1 frequencies can be calculated to within 20 cm -1 of experiment using the polarizable continuum model. Multiply charged anions remain a challenge for accurate frequency calculations, but we have obtained results within the PCM model which at least semiquantitatively reproduce the available data. This allows us to assign the controversial features D, E and F in the Raman data of (Wood S. A., Tait C. D. and Janecky D. R. (2002) A Raman spectroscopic study of arsenite and thioarsenite species in aqueous solution at 25 °C. Geochem. Trans. 3, 31-39). To help in the assignment of the arsenic sulfide spectra we have also calculated energetics for the oxidation of As(III) to As(V) compounds by polysulfides, disproportionation of As(III) compounds and for the dissociation of the oxo- and thio-acids. We have determined that As(III) oxyacids can be transformed to thioacids which can in turn be oxidized to As(V) sulfides by polysulfides and that the p Ka1s of the acids involved can be ordered as follows: AsS(SH) 3 < As(SH) 3 < AsO(OH) 3 < As(OH) 3 in order of increasing p Ka1. We have also established from the calculated energies that the most stable form of the As(III) oxyacid in acidic aqueous solution is indeed As(OH) 3, consistent with previous assignments.

In vivo, high-frequency three-dimensional cardiac MR elastography: Feasibility in normal volunteers.

PubMed

Arani, Arvin; Glaser, Kevin L; Arunachalam, Shivaram P; Rossman, Phillip J; Lake, David S; Trzasko, Joshua D; Manduca, Armando; McGee, Kiaran P; Ehman, Richard L; Araoz, Philip A

2017-01-01

Noninvasive stiffness imaging techniques (elastography) can image myocardial tissue biomechanics in vivo. For cardiac MR elastography (MRE) techniques, the optimal vibration frequency for in vivo experiments is unknown. Furthermore, the accuracy of cardiac MRE has never been evaluated in a geometrically accurate phantom. Therefore, the purpose of this study was to determine the necessary driving frequency to obtain accurate three-dimensional (3D) cardiac MRE stiffness estimates in a geometrically accurate diastolic cardiac phantom and to determine the optimal vibration frequency that can be introduced in healthy volunteers. The 3D cardiac MRE was performed on eight healthy volunteers using 80 Hz, 100 Hz, 140 Hz, 180 Hz, and 220 Hz vibration frequencies. These frequencies were tested in a geometrically accurate diastolic heart phantom and compared with dynamic mechanical analysis (DMA). The 3D Cardiac MRE was shown to be feasible in volunteers at frequencies as high as 180 Hz. MRE and DMA agreed within 5% at frequencies greater than 180 Hz in the cardiac phantom. However, octahedral shear strain signal to noise ratios and myocardial coverage was shown to be highest at a frequency of 140 Hz across all subjects. This study motivates future evaluation of high-frequency 3D MRE in patient populations. Magn Reson Med 77:351-360, 2017. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Bias correction in the realized stochastic volatility model for daily volatility on the Tokyo Stock Exchange

NASA Astrophysics Data System (ADS)

Takaishi, Tetsuya

2018-06-01

The realized stochastic volatility model has been introduced to estimate more accurate volatility by using both daily returns and realized volatility. The main advantage of the model is that no special bias-correction factor for the realized volatility is required a priori. Instead, the model introduces a bias-correction parameter responsible for the bias hidden in realized volatility. We empirically investigate the bias-correction parameter for realized volatilities calculated at various sampling frequencies for six stocks on the Tokyo Stock Exchange, and then show that the dynamic behavior of the bias-correction parameter as a function of sampling frequency is qualitatively similar to that of the Hansen-Lunde bias-correction factor although their values are substantially different. Under the stochastic diffusion assumption of the return dynamics, we investigate the accuracy of estimated volatilities by examining the standardized returns. We find that while the moments of the standardized returns from low-frequency realized volatilities are consistent with the expectation from the Gaussian variables, the deviation from the expectation becomes considerably large at high frequencies. This indicates that the realized stochastic volatility model itself cannot completely remove bias at high frequencies.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sahu, Nityananda; Gadre, Shridhar R., E-mail: gadre@iitk.ac.in

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

Design rainfall depth estimation through two regional frequency analysis methods in Hanjiang River Basin, China

NASA Astrophysics Data System (ADS)

Xu, Yue-Ping; Yu, Chaofeng; Zhang, Xujie; Zhang, Qingqing; Xu, Xiao

2012-02-01

Hydrological predictions in ungauged basins are of significant importance for water resources management. In hydrological frequency analysis, regional methods are regarded as useful tools in estimating design rainfall/flood for areas with only little data available. The purpose of this paper is to investigate the performance of two regional methods, namely the Hosking's approach and the cokriging approach, in hydrological frequency analysis. These two methods are employed to estimate 24-h design rainfall depths in Hanjiang River Basin, one of the largest tributaries of Yangtze River, China. Validation is made through comparing the results to those calculated from the provincial handbook approach which uses hundreds of rainfall gauge stations. Also for validation purpose, five hypothetically ungauged sites from the middle basin are chosen. The final results show that compared to the provincial handbook approach, the Hosking's approach often overestimated the 24-h design rainfall depths while the cokriging approach most of the time underestimated. Overall, the Hosking' approach produced more accurate results than the cokriging approach.

Transient regime in second harmonic generation

NASA Astrophysics Data System (ADS)

Szeftel, Jacob; Sandeau, Laure; Sandeau, Nicolas; Delezoide, Camille; Khater, Antoine

2013-09-01

The time growth of the electromagnetic field at the fundamental and double frequencies is studied from the very onset of the second harmonic generation (SHG) process for a set of dipoles lacking a symmetry centre and exhibiting a nonresonant coupling with a classical electromagnetic field. This approach consists first of solving the Schrödinger equation by applying a generalised Rabi rotation to the Hamiltonian describing the light-dipole interaction. This rotation has been devised for the resulting Hamiltonian to show up time-independent for both components of the electromagnetic field at the fundamental frequency and the second harmonic one. Then an energy conservation argument, derived from the Poynting theorem, is introduced to work out an additional relationship between the electromagnetic field and its associated electric polarisation. Finally this analysis yields the full time behaviour of all physical quantities of interest. The calculated results reproduce accurately both the observed spatial oscillations of the SHG intensity (Maker's fringes) and its power law dependence on the intensity of the incoming light at the fundamental frequency.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO⁺(H₂O) cluster using accurate potential energy and dipole moment surfaces.

PubMed

Homayoon, Zahra

2014-09-28

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO(+)(H2O) 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(+)(H2O) and NO(+)(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO(+)(H2O) and NO(+)(D2O) 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(+)(H2O) 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.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

NASA Astrophysics Data System (ADS)

Homayoon, Zahra

2014-09-01

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO+(H2O) 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+(H2O) and NO+(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO+(H2O) and NO+(D2O) 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+(H2O) 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.

Simulation and analysis of airborne antenna radiation patterns

NASA Technical Reports Server (NTRS)

Kim, J. J.; Burnside, Walter D.

1984-01-01

The objective is to develop an accurate and efficient analytic solution for predicting high frequency radiation patterns of fuselage-mounted airborne antennas. This is an analytic study of airborne antenna patterns using the Uniform Geometrical Theory of Diffraction (UTD). The aircraft is modeled in its most basic form so that the solution is applicable to general-type aircraft. The fuselage is modeled as a perfectly conducting composite ellipsoid; whereas, the wings, stabilizers, nose, fuel tanks, and engines, are simulated as perfectly conducting flat plates that can be attached to the fuselage and/or to each other. The composite-ellipsoid fuselage model is necessary to successfully simulate the wide variety of real world fuselage shapes. Since the antenna is mounted on the fuselage, it has a dominant effect on the resulting radiation pattern so it must be simulated accurately, especially near the antenna. Various radiation patterns are calculated for commercial, private, and military aircraft, and the Space Shuttle Orbiter. The application of this solution to numerous practical airborne antenna problems illustrates its versatility and design capability. In most cases, the solution accuracy is verified by the comparisons between the calculated and measured data.

Transonic Shock Oscillations and Wing Flutter Calculated with an Interactive Boundary Layer Coupling Method

NASA Technical Reports Server (NTRS)

Edwards, John W.

1996-01-01

A viscous-inviscid interactive coupling method is used for the computation of unsteady transonic flows involving separation and reattachment. A lag-entrainment integral boundary layer method is used with the transonic small disturbance potential equation in the CAP-TSDV (Computational Aeroelasticity Program - Transonic Small Disturbance) code. Efficient and robust computations of steady and unsteady separated flows, including steady separation bubbles and self-excited shock-induced oscillations are presented. The buffet onset boundary for the NACA 0012 airfoil is accurately predicted and shown computationally to be a Hopf bifurcation. Shock-induced oscillations are also presented for the 18 percent circular arc airfoil. The oscillation onset boundaries and frequencies are accurately predicted, as is the experimentally observed hysteresis of the oscillations with Mach number. This latter stability boundary is identified as a jump phenomenon. Transonic wing flutter boundaries are also shown for a thin swept wing and for a typical business jet wing, illustrating viscous effects on flutter and the effect of separation onset on the wing response at flutter. Calculations for both wings show limit cycle oscillations at transonic speeds in the vicinity of minimum flutter speed indices.

New Solar PV Tool Accurately Calculates Degradation Rates, Saving Money and

Science.gov Websites

Guiding Business Decisions | News | NREL New Solar PV Tool Accurately Calculates Degradation Rates, Saving Money and Guiding Business Decisions News Release: New Solar PV Tool Accurately Calculates ; said Dirk Jordan, engineer and solar PV researcher at NREL. "We spent years building consensus in

Conservative corrections to the innermost stable circular orbit (ISCO) of a Kerr black hole: A new gauge-invariant post-Newtonian ISCO condition, and the ISCO shift due to test-particle spin and the gravitational self-force

DOE Office of Scientific and Technical Information (OSTI.GOV)

Favata, Marc

2011-01-15

The innermost stable circular orbit (ISCO) delimits the transition from circular orbits to those that plunge into a black hole. In the test-mass limit, well-defined ISCO conditions exist for the Kerr and Schwarzschild spacetimes. In the finite-mass case, there are a large variety of ways to define an ISCO in a post-Newtonian (PN) context. Here I generalize the gauge-invariant ISCO condition of Blanchet and Iyer [Classical Quantum Gravity 20, 755 (2003)] to the case of spinning (nonprecessing) binaries. The Blanchet-Iyer ISCO condition has two desirable and unexpected properties: (1) it exactly reproduces the Schwarzschild ISCO in the test-mass limit, andmore » (2) it accurately approximates the recently calculated shift in the Schwarzschild ISCO frequency due to the conservative-piece of the gravitational self-force [L. Barack and N. Sago, Phys. Rev. Lett. 102, 191101 (2009)]. The generalization of this ISCO condition to spinning binaries has the property that it also exactly reproduces the Kerr ISCO in the test-mass limit (up to the order at which PN spin corrections are currently known). The shift in the ISCO due to the spin of the test-particle is also calculated. Remarkably, the gauge-invariant PN ISCO condition exactly reproduces the ISCO shift predicted by the Papapetrou equations for a fully relativistic spinning particle. It is surprising that an analysis of the stability of the standard PN equations of motion is able (without any form of 'resummation') to accurately describe strong-field effects of the Kerr spacetime. The ISCO frequency shift due to the conservative self-force in Kerr is also calculated from this new ISCO condition, as well as from the effective-one-body Hamiltonian of Barausse and Buonanno [Phys. Rev. D 81, 084024 (2010)]. These results serve as a useful point of comparison for future gravitational self-force calculations in the Kerr spacetime.« less

Periodic density functional theory calculations of bulk and the (010) surface of goethite

PubMed Central

Kubicki, James D; Paul, Kristian W; Sparks, Donald L

2008-01-01

Background Goethite is a common and reactive mineral in the environment. The transport of contaminants and anaerobic respiration of microbes are significantly affected by adsorption and reduction reactions involving goethite. An understanding of the mineral-water interface of goethite is critical for determining the molecular-scale mechanisms of adsorption and reduction reactions. In this study, periodic density functional theory (DFT) calculations were performed on the mineral goethite and its (010) surface, using the Vienna Ab Initio Simulation Package (VASP). Results Calculations of the bulk mineral structure accurately reproduced the observed crystal structure and vibrational frequencies, suggesting that this computational methodology was suitable for modeling the goethite-water interface. Energy-minimized structures of bare, hydrated (one H2O layer) and solvated (three H2O layers) (010) surfaces were calculated for 1 × 1 and 3 × 3 unit cell slabs. A good correlation between the calculated and observed vibrational frequencies was found for the 1 × 1 solvated surface. However, differences between the 1 × 1 and 3 × 3 slab calculations indicated that larger models may be necessary to simulate the relaxation of water at the interface. Comparison of two hydrated surfaces with molecularly and dissociatively adsorbed H2O showed a significantly lower potential energy for the former. Conclusion Surface Fe-O and (Fe)O-H bond lengths are reported that may be useful in surface complexation models (SCM) of the goethite (010) surface. These bond lengths were found to change significantly as a function of solvation (i.e., addition of two extra H2O layers above the surface), indicating that this parameter should be carefully considered in future SCM studies of metal oxide-water interfaces. PMID:18477389

Prediction of helicopter rotor discrete frequency noise: A computer program incorporating realistic blade motions and advanced acoustic formulation

NASA Technical Reports Server (NTRS)

Brentner, K. S.

1986-01-01

A computer program has been developed at the Langley Research Center to predict the discrete frequency noise of conventional and advanced helicopter rotors. The program, called WOPWOP, uses the most advanced subsonic formulation of Farassat that is less sensitive to errors and is valid for nearly all helicopter rotor geometries and flight conditions. A brief derivation of the acoustic formulation is presented along with a discussion of the numerical implementation of the formulation. The computer program uses realistic helicopter blade motion and aerodynamic loadings, input by the user, for noise calculation in the time domain. A detailed definition of all the input variables, default values, and output data is included. A comparison with experimental data shows good agreement between prediction and experiment; however, accurate aerodynamic loading is needed.

Can two H2 molecules be inserted into C60 - an accurate first-principles exploration of structural, energetic and vibrational properties of the 2H2@C60 complex

NASA Astrophysics Data System (ADS)

Dolgonos, Grygoriy A.; Peslherbe, Gilles H.

2016-10-01

The 2H2@C60 minimum structure of C2 symmetry has been fully characterized at the density-fitting local second-order Møller-Plesset (DF-LMP2) level of theory. Its uncorrected and zero-point energy (ZPE) corrected complexation energies equal 1.9 and 6.2 kcal/mol, respectively, confirming the instability of the complex. This structure exhibits the largest intermolecular host-guest and guest-guest separations among all the complexes studied in this work. The calculated infrared spectrum of 2H2@C60 does not show any frequency shifts for the modes associated with radial or tangential displacements in C60 (except for one mode), but shows a weak red Hsbnd H vibrational frequency shift.

Multi-beam laser heterodyne measurement with ultra-precision for Young modulus based on oscillating mirror modulation

NASA Astrophysics Data System (ADS)

Li, Y. Chao; Ding, Q.; Gao, Y.; Ran, L. Ling; Yang, J. Ru; Liu, C. Yu; Wang, C. Hui; Sun, J. Feng

2014-07-01

This paper proposes a novel method of multi-beam laser heterodyne measurement for Young modulus. Based on Doppler effect and heterodyne technology, loaded the information of length variation to the frequency difference of the multi-beam laser heterodyne signal by the frequency modulation of the oscillating mirror, this method can obtain many values of length variation caused by mass variation after the multi-beam laser heterodyne signal demodulation simultaneously. Processing these values by weighted-average, it can obtain length variation accurately, and eventually obtain value of Young modulus of the sample by the calculation. This novel method is used to simulate measurement for Young modulus of wire under different mass by MATLAB, the obtained result shows that the relative measurement error of this method is just 0.3%.

The fine-structure intervals of (N-14)+ by far-infrared laser magnetic resonance

NASA Technical Reports Server (NTRS)

Brown, John M.; Varberg, Thomas D.; Evenson, Kenneth M.; Cooksy, Andrew L.

1994-01-01

The far-infrared laser magnetic resonance spectra associated with both fine-structure transitions in (N-14)+ in its ground P-3 state have been recorded. This is the first laboratory observation of the J = 1 left arrow 0 transition and its frequency has been determined two orders of magnitude more accurately than previously. The remeasurement of the J = 2 left arrow 1 spectrum revealed a small error in the previous laboratory measurements. The fine-structure splittings (free of hyperfine interactions) determined in this work are (delta)E(sub 10) = 1461.13190 (61) GHz, (delta)E(sub 21) = 2459.38006 (37) GHz. Zero-field transition frequencies which include the effects of hyperfine structure have also been calculated. Refined values for the hyperfine constants and the g(sub J) factors have been obtained.

Theory and Circuit Model for Lossy Coaxial Transmission Line

DOE Office of Scientific and Technical Information (OSTI.GOV)

Genoni, T. C.; Anderson, C. N.; Clark, R. E.

2017-04-01

The theory of signal propagation in lossy coaxial transmission lines is revisited and new approximate analytic formulas for the line impedance and attenuation are derived. The accuracy of these formulas from DC to 100 GHz is demonstrated by comparison to numerical solutions of the exact field equations. Based on this analysis, a new circuit model is described which accurately reproduces the line response over the entire frequency range. Circuit model calculations are in excellent agreement with the numerical and analytic results, and with finite-difference-time-domain simulations which resolve the skindepths of the conducting walls.

Numerical simulation of ultrasound-thermotherapy combining nonlinear wave propagation with broadband soft-tissue absorption.

PubMed

Ginter, S

2000-07-01

Ultrasound (US) thermotherapy is used to treat tumours, located deep in human tissue, by heat. It features by the application of high intensity focused ultrasound (HIFU), high local temperatures of about 90 degrees C and short treating time of a few seconds. Dosage of the therapy remains a problem. To get it under control, one has to know the heat source, i.e. the amount of absorbed US power, which shows nonlinear influences. Therefore, accurate simulations are essential. In this paper, an improved simulation model is introduced which enables accurate investigations of US thermotherapy. It combines nonlinear US propagation effects, which lead to generation of higher harmonics, with a broadband frequency-power law absorption typical for soft tissue. Only the combination of both provides a reliable calculation of the generated heat. Simulations show the influence of nonlinearities and broadband damping for different source signals on the absorbed US power density distribution.

Measurement of shot noise in magnetic tunnel junction and its utilization for accurate system calibration

NASA Astrophysics Data System (ADS)

Tamaru, S.; Kubota, H.; Yakushiji, K.; Fukushima, A.; Yuasa, S.

2017-11-01

This work presents a technique to calibrate the spin torque oscillator (STO) measurement system by utilizing the whiteness of shot noise. The raw shot noise spectrum in a magnetic tunnel junction based STO in the microwave frequency range is obtained by first subtracting the baseline noise, and then excluding the field dependent mag-noise components reflecting the thermally excited spin wave resonances. As the shot noise is guaranteed to be completely white, the total gain of the signal path should be proportional to the shot noise spectrum obtained by the above procedure, which allows for an accurate gain calibration of the system and a quantitative determination of each noise power. The power spectral density of the shot noise as a function of bias voltage obtained by this technique was compared with a theoretical calculation, which showed excellent agreement when the Fano factor was assumed to be 0.99.

Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

DOE PAGES

Tao, Jianmin; Rappe, Andrew M.

2016-01-20

Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C 6 alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C 8 and C 10 between small molecules. We findmore » that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C 8 and 7% for C 10. As a result, inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.« less

Time-Accurate Simulations and Acoustic Analysis of Slat Free-Shear-Layer. Part 2

NASA Technical Reports Server (NTRS)

Khorrami, Mehdi R.; Singer, Bart A.; Lockard, David P.

2002-01-01

Unsteady computational simulations of a multi-element, high-lift configuration are performed. Emphasis is placed on accurate spatiotemporal resolution of the free shear layer in the slat-cove region. The excessive dissipative effects of the turbulence model, so prevalent in previous simulations, are circumvented by switching off the turbulence-production term in the slat cove region. The justifications and physical arguments for taking such a step are explained in detail. The removal of this excess damping allows the shear layer to amplify large-scale structures, to achieve a proper non-linear saturation state, and to permit vortex merging. The large-scale disturbances are self-excited, and unlike our prior fully turbulent simulations, no external forcing of the shear layer is required. To obtain the farfield acoustics, the Ffowcs Williams and Hawkings equation is evaluated numerically using the simulated time-accurate flow data. The present comparison between the computed and measured farfield acoustic spectra shows much better agreement for the amplitude and frequency content than past calculations. The effect of the angle-of-attack on the slat's flow features radiated acoustic field are also simulated presented.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shao, MeiYue; Lin, Lin; Yang, Chao

The single particle energies obtained in a Kohn-Sham density functional theory (DFT) calculation are generally known to be poor approximations to electron excitation energies that are measured in tr ansport, tunneling and spectroscopic experiments such as photo-emission spectroscopy. The correction to these energies can be obtained from the poles of a single particle Green’s function derived from a many-body perturbation theory. From a computational perspective, the accuracy and efficiency of such an approach depends on how a self energy term that properly accounts for dynamic screening of electrons is approximated. The G 0W 0 approximation is a widely used techniquemore » in which the self energy is expressed as the convolution of a noninteracting Green’s function (G 0) and a screened Coulomb interaction (W 0) in the frequency domain. The computational cost associated with such a convolution is high due to the high complexity of evaluating W 0 at multiple frequencies. In this paper, we discuss how the cost of G 0W 0 calculation can be reduced by constructing a low rank approximation to the frequency dependent part of W 0 . In particular, we examine the effect of such a low rank approximation on the accuracy of the G 0W 0 approximation. We also discuss how the numerical convolution of G 0 and W 0 can be evaluated efficiently and accurately by using a contour deformation technique with an appropriate choice of the contour.« less

Sensitivities Kernels of Seismic Traveltimes and Amplitudes for Quality Factor and Boundary Topography

NASA Astrophysics Data System (ADS)

Hsieh, M.; Zhao, L.; Ma, K.

2010-12-01

Finite-frequency approach enables seismic tomography to fully utilize the spatial and temporal distributions of the seismic wavefield to improve resolution. In achieving this goal, one of the most important tasks is to compute efficiently and accurately the (Fréchet) sensitivity kernels of finite-frequency seismic observables such as traveltime and amplitude to the perturbations of model parameters. In scattering-integral approach, the Fréchet kernels are expressed in terms of the strain Green tensors (SGTs), and a pre-established SGT database is necessary to achieve practical efficiency for a three-dimensional reference model in which the SGTs must be calculated numerically. Methods for computing Fréchet kernels for seismic velocities have long been established. In this study, we develop algorithms based on the finite-difference method for calculating Fréchet kernels for the quality factor Qμ and seismic boundary topography. Kernels for the quality factor can be obtained in a way similar to those for seismic velocities with the help of the Hilbert transform. The effects of seismic velocities and quality factor on either traveltime or amplitude are coupled. Kernels for boundary topography involve spatial gradient of the SGTs and they also exhibit interesting finite-frequency characteristics. Examples of quality factor and boundary topography kernels will be shown for a realistic model for the Taiwan region with three-dimensional velocity variation as well as surface and Moho discontinuity topography.

Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nozirov, Farhod, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com; Stachów, Michał, E-mail: michal.stachow@gmail.com; Kupka, Teobald, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com

2014-04-14

A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported benchmark coupled cluster results, while BLYP/6-311++G(3df,2pd) produced accurate harmonic vibrational frequencies. The most accurate vibrations were obtained using B3LYP/6-311++G(3df,2pd)more » with correction for anharmonicity. Becke half and half (BHandH) density functional predicted more accurate {sup 19}F isotropic shieldings and van Voorhis and Scuseria's τ-dependent gradient-corrected correlation functional yielded better carbon shieldings than B3LYP. A surprisingly good performance of Hartree-Fock (HF) method in predicting nuclear shieldings in these molecules was observed. Inclusion of zero-point vibrational correction markedly improved agreement with experiment for nuclear shieldings calculated by HF, MP2, CCSD, and CCSD(T) methods but worsened the DFT results. The threefold improvement in accuracy when predicting {sup 2}J(FF) in 1,1-difluoroethylene for BHandH density functional compared to B3LYP was observed (the deviations from experiment were −46 vs. −115 Hz)« less

Power flows and Mechanical Intensities in structural finite element analysis

NASA Technical Reports Server (NTRS)

Hambric, Stephen A.

1989-01-01

The identification of power flow paths in dynamically loaded structures is an important, but currently unavailable, capability for the finite element analyst. For this reason, methods for calculating power flows and mechanical intensities in finite element models are developed here. Formulations for calculating input and output powers, power flows, mechanical intensities, and power dissipations for beam, plate, and solid element types are derived. NASTRAN is used to calculate the required velocity, force, and stress results of an analysis, which a post-processor then uses to calculate power flow quantities. The SDRC I-deas Supertab module is used to view the final results. Test models include a simple truss and a beam-stiffened cantilever plate. Both test cases showed reasonable power flow fields over low to medium frequencies, with accurate power balances. Future work will include testing with more complex models, developing an interactive graphics program to view easily and efficiently the analysis results, applying shape optimization methods to the problem with power flow variables as design constraints, and adding the power flow capability to NASTRAN.

An approximate methods approach to probabilistic structural analysis

NASA Technical Reports Server (NTRS)

Mcclung, R. C.; Millwater, H. R.; Wu, Y.-T.; Thacker, B. H.; Burnside, O. H.

1989-01-01

A major research and technology program in Probabilistic Structural Analysis Methods (PSAM) is currently being sponsored by the NASA Lewis Research Center with Southwest Research Institute as the prime contractor. This program is motivated by the need to accurately predict structural response in an environment where the loadings, the material properties, and even the structure may be considered random. The heart of PSAM is a software package which combines advanced structural analysis codes with a fast probability integration (FPI) algorithm for the efficient calculation of stochastic structural response. The basic idea of PAAM is simple: make an approximate calculation of system response, including calculation of the associated probabilities, with minimal computation time and cost, based on a simplified representation of the geometry, loads, and material. The deterministic solution resulting should give a reasonable and realistic description of performance-limiting system responses, although some error will be inevitable. If the simple model has correctly captured the basic mechanics of the system, however, including the proper functional dependence of stress, frequency, etc. on design parameters, then the response sensitivities calculated may be of significantly higher accuracy.

Time domain numerical calculations of unsteady vortical flows about a flat plate airfoil

NASA Technical Reports Server (NTRS)

Hariharan, S. I.; Yu, Ping; Scott, J. R.

1989-01-01

A time domain numerical scheme is developed to solve for the unsteady flow about a flat plate airfoil due to imposed upstream, small amplitude, transverse velocity perturbations. The governing equation for the resulting unsteady potential is a homogeneous, constant coefficient, convective wave equation. Accurate solution of the problem requires the development of approximate boundary conditions which correctly model the physics of the unsteady flow in the far field. A uniformly valid far field boundary condition is developed, and numerical results are presented using this condition. The stability of the scheme is discussed, and the stability restriction for the scheme is established as a function of the Mach number. Finally, comparisons are made with the frequency domain calculation by Scott and Atassi, and the relative strengths and weaknesses of each approach are assessed.

The torsional barriers of two equivalent methyl internal rotations in 2,5-dimethylfuran investigated by microwave spectroscopy

NASA Astrophysics Data System (ADS)

Van, Vinh; Bruckhuisen, Jonas; Stahl, Wolfgang; Ilyushin, Vadim; Nguyen, Ha Vinh Lam

2018-01-01

The microwave spectrum of 2,5-dimethylfuran was recorded using two pulsed molecular jet Fourier transform microwave spectrometers which cover the frequency range from 2 to 40 GHz. The internal rotations of two equivalent methyl tops with a barrier height of approximately 439.15 cm-1 introduce torsional splittings of all rotational transitions in the spectrum. For the spectral analysis, two different computer programs were applied and compared, the PAM-C2v-2tops code based on the principal axis method which treats several torsional states simultaneously, and the XIAM code based on the combined axis method, yielding accurate molecular parameters. The experimental work was supplemented by quantum chemical calculations. Two-dimensional potential energy surfaces depending on the torsional angles of both methyl groups were calculated and parametrized.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Engel, Edgar A., E-mail: eae32@cam.ac.uk; Needs, Richard J.; Monserrat, Bartomeu

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 frommore » −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.« less

Precise dielectric property measurements and E-field probe calibration for specific absorption rate measurements using a rectangular waveguide

PubMed Central

Hakim, B M; Beard, B B; Davis, C C

2018-01-01

Specific absorption rate (SAR) measurements require accurate calculations of the dielectric properties of tissue-equivalent liquids and associated calibration of E-field probes. We developed a precise tissue-equivalent dielectric measurement and E-field probe calibration system. The system consists of a rectangular waveguide, electric field probe, and data control and acquisition system. Dielectric properties are calculated using the field attenuation factor inside the tissue-equivalent liquid and power reflectance inside the waveguide at the air/dielectric-slab interface. Calibration factors were calculated using isotropicity measurements of the E-field probe. The frequencies used are 900 MHz and 1800 MHz. The uncertainties of the measured values are within ±3%, at the 95% confidence level. Using the same waveguide for dielectric measurements as well as calibrating E-field probes used in SAR assessments eliminates a source of uncertainty. Moreover, we clearly identified the system parameters that affect the overall uncertainty of the measurement system. PMID:29520129

Ab Initio Calculations of Anharmonic Vibrational Spectroscopy for Hydrogen Fluoride (HF)n (n=3,4) and Mixed Hydrogen Fluoride/Water (HF)n(H20)n (n=1,2,4) Clusters

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Gerber, R. Benny; Kwak, Dochan (Technical Monitor)

2001-01-01

Anharmonic vibrational frequencies and intensities are computed for hydrogen fluoride clusters (HF)n with n=3,4 and mixed clusters of hydrogen fluoride with water (HF)n(H2O)n where n=1,2. For the (HF)4(H2O)4 complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Potential energy surfaces for these systems are obtained at the MP2/TZP level of electronic structure theory. Vibrational states are calculated from the potential surface points using the correlation-corrected vibrational self-consistent field (CC-VSCF) method. The method accounts for the anharmonicities and couplings between all vibrational modes and provides fairly accurate anharmonic vibrational spectra that can be directly compared with experimental results without a need for empirical scaling. For (HF)n, good agreement is found with experimental data. This agreement shows that the MP2 potential surfaces for these systems are reasonably reliable. The accuracy is best for the stiff intramolecular modes, which indicates the validity of MP2 in describing coupling between intramolecular and intermolecular degrees of freedom. For (HF)n(H2O)n experimental results are unavailable. The computed intramolecular frequencies show a strong dependence on cluster size. Intensity features are predicted for future experiments.

Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)n (n = 3, 4) and mixed hydrogen fluoride/water (HF)n(H2O)n (n = 1, 2, 4) clusters

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Gerber, R. Benny

2002-01-01

Anharmonic vibrational frequencies and intensities are computed for hydrogen fluoride clusters (HF)n, with n = 3, 4 and mixed clusters of hydrogen fluoride with water (HF)n(H2O)n where n = 1, 2. For the (HF)4(H2O)4 complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Potential energy surfaces for these systems are obtained at the MP2/TZP level of electronic structure theory. Vibrational states are calculated from the potential surface points using the correlation-corrected vibrational self-consistent field method. The method accounts for the anharmonicities and couplings between all vibrational modes and provides fairly accurate anharmonic vibrational spectra that can be directly compared with experimental results without a need for empirical scaling. For (HF)n, good agreement is found with experimental data. This agreement shows that the Moller-Plesset (MP2) potential surfaces for these systems are reasonably reliable. The accuracy is best for the stiff intramolecular modes, which indicates the validity of MP2 in describing coupling between intramolecular and intermolecular degrees of freedom. For (HF)n(H2O)n experimental results are unavailable. The computed intramolecular frequencies show a strong dependence on cluster size. Intensity features are predicted for future experiments.

Growth and characterization of an efficient new NLO single crystal L-phenylalanine D-methionine for frequency conversion and optoelectronic applications

NASA Astrophysics Data System (ADS)

Sangeetha, P.; Jayaprakash, P.; Nageshwari, M.; Rathika Thaya Kumari, C.; Sudha, S.; Prakash, M.; Vinitha, G.; Lydia Caroline, M.

2017-11-01

Optically active single crystals of L-phenylalanine D-methionine (LPDM) were grown by slow evaporation technique by co-crystallization of amino acids L-phenylalanine and D-methionine in water. The unit cell dimensions have been identified from single crystal X-ray diffraction technique. The existences of various hydrocarbyls were examined by FTIR and FT-Raman spectroscopy. The carbon and hydrogen environment of the grown crystals were analyzed by FT NMR spectrum. The optical absorption studies show that the crystal is transparent in the visible region with a lower cut-off wavelength of 259 nm and there by optical band gap energy Eg is calculated to be 5.35 eV. The Urbach energy, extinction coefficient, reflectance were calculated from UV-absorption data. Further, the thermal stability and accurate melting point has been investigated by TG/DSC techniques. The Kurtz powder SHG was confirmed using Nd:YAG laser with fundamental wavelength of 1064 nm. The dielectric behavior of the specimen has been determined for various temperatures (313 K, 333 K, 353 K, 373 K) at different frequencies. Fluorescence study and the time resolved decay calculation was also performed for the LPDM crystal. Optical nonlinear susceptibility was measured in LPDM and the real and imaginary part of χ3 was evaluated by Z-scan technique using open and closed apertures.

Theoretical Study of the IR Spectroscopy of BENZENE-(WATER)_N Clusters

NASA Astrophysics Data System (ADS)

Tabor, Daniel P.; Sibert, Edwin; Kusaka, Ryoji; Walsh, Patrick S.; Zwier, Timothy S.

2015-06-01

The local mode Hamiltonian that assigns RIDIR spectra for Bz-(H_2O)_6 and Bz-(H_2O)_7 is explored in detail for Bz-(H_2O)_n with n=3-7. In addition to contributions from OH stretches, the Hamiltonian includes the anharmonic coupling of each water monomer's bend overtone and its OH stretch fundamentals, which is necessary for accurately modeling 3150-3300 cm-1 region of the spectra. The parameters of the Hamiltonian can be calculated using either MP2 or density functional theory. The relative strengths and weaknesses of these two electronic structure approaches are examined to gain further physical understanding. Initial assignments of Bz-(H_2O)_6 and Bz-(H_2O)_7 were based on a linear scaling of M06-2X harmonic frequencies. In most cases, counterpoise-corrected MP2 calculations obtain similar frequencies (across all cluster sizes) if stretch anharmonicity is taken into account. Individual ``monomer Hamiltonians'' are constructed via the application of fourth order Van Vleck perturbation theory to MP2 potential energy surfaces. These calculations elucidate the sensitivity of intra-monomer couplings to chemical environment. The presence of benzene has particularly important consequences for the spectra of the Bz-(H_2O)3-5 clusters, in which the symmetry of the water cycles is broken by π-H-bonding to benzene. The nature of these perturbations is discussed.

A new ultrasonic temperature measurement system for air conditioners in automobiles

NASA Astrophysics Data System (ADS)

Liao, Teh-Lu; Tsai, Wen-Yuan; Huang, Chih-Feng

2004-02-01

This paper presents a microcomputer-based ultrasonic temperature sensor system to measure the temperature of an air conditioner (AC) in an automobile. It uses the ultrasonic measurement of the changes in the speed of sound in the air to determine the temperature of the environmental air. The changes in the speed of sound are calculated by combining time-of-flight (TOF) and phase shift techniques. This method can work in a wider range than using phase shift alone and is more accurate than the TOF scheme. In the proposed system, we use 40 ± 2 kHz ultrasonic transducers and adopt a single-pass operation. An 89c51 single-chip microcomputer-based binary frequency shift-keyed (BFSK) signal generator and phase detector are designed to record and calculate the TOF, phase shift of the two frequencies and temperature. These data are then sent to either an LCD display or to a PC for calibration and examination. Experimental results show that the proposed measurement system has a high accuracy of ± 0.4 °C from 0 to 80 °C and can reflect the temperature change within 100 ms.

Vibrational spectroscopy and theoretical studies on 2,4-dinitrophenylhydrazine

NASA Astrophysics Data System (ADS)

Chiş, V.; Filip, S.; Miclăuş, V.; Pîrnău, A.; Tănăselia, C.; Almăşan, V.; Vasilescu, M.

2005-06-01

In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of 2,4-dinitrophenylhydrazine. FT-IR, FT-IR/ATR and Raman spectra of normal and deuterated DNPH have been recorded and analyzed in order to get new insights into molecular structure and properties of this molecule, with particular emphasize on its intra- and intermolecular hydrogen bonds (HB's). For computational purposes we used density functional theory (DFT) methods, with B3LYP and BLYP exchange-correlation functionals, in conjunction with 6-31G(d) basis set. All experimental vibrational bands have been discussed and assigned to normal modes on the basis of DFT calculations and isotopic shifts and by comparison to other dinitro- substituted compounds [V. Chiş, Chem. Phys., 300 (2004) 1]. To aid in mode assignments, we based on the direct comparison between experimental and calculated spectra by considering both the frequency sequence and the intensity pattern of the experimental and computed vibrational bands. It is also shown that semiempirical AM1 method predicts geometrical parameters and vibrational frequencies related to the HB in a pleasant agreement with experiment, being surprisingly accurate from this perspective.

The ITER ICRF Antenna Design with TOPICA

NASA Astrophysics Data System (ADS)

Milanesio, Daniele; Maggiora, Riccardo; Meneghini, Orso; Vecchi, Giuseppe

2007-11-01

TOPICA (Torino Polytechnic Ion Cyclotron Antenna) code is an innovative tool for the 3D/1D simulation of Ion Cyclotron Radio Frequency (ICRF), i.e. accounting for antennas in a realistic 3D geometry and with an accurate 1D plasma model [1]. The TOPICA code has been deeply parallelized and has been already proved to be a reliable tool for antennas design and performance prediction. A detailed analysis of the 24 straps ITER ICRF antenna geometry has been carried out, underlining the strong dependence and asymmetries of the antenna input parameters due to the ITER plasma response. We optimized the antenna array geometry dimensions to maximize loading, lower mutual couplings and mitigate sheath effects. The calculated antenna input impedance matrices are TOPICA results of a paramount importance for the tuning and matching system design. Electric field distributions have been also calculated and they are used as the main input for the power flux estimation tool. The designed optimized antenna is capable of coupling 20 MW of power to plasma in the 40 -- 55 MHz frequency range with a maximum voltage of 45 kV in the feeding coaxial cables. [1] V. Lancellotti et al., Nuclear Fusion, 46 (2006) S476-S499

Traction-free vibrations of finite trigonal elastic cylinders.

PubMed

Heyliger, Paul R; Johnson, Ward L

2003-04-01

The unrestrained, traction-free vibrations of finite elastic cylinders with trigonal material symmetry are studied using two approaches, based on the Ritz method, which formulate the weak form of the equations of motion in cylindrical and rectangular coordinates. Elements of group theory are used to divide approximation functions into orthogonal subsets, thus reducing the size of the computational problem and classifying the general symmetries of the vibrational modes. Results for the special case of an isotropic cylinder are presented and compared with values published by other researchers. For the isotropic case, the relative accuracy of the formulations in cylindrical and rectangular coordinates can be evaluated, because exact analytical solutions are known for the torsional modes. The calculation in cylindrical coordinates is found to be more accurate for a given number of terms in the series approximation functions. For a representative trigonal material, langatate, calculations of the resonant frequencies and the sensitivity of the frequencies on each of the elastic constants are presented. The dependence on geometry (ratio of length to diameter) is briefly explored. The special case of a transversely isotropic cylinder (with the elastic stiffness C14 equal to zero) is also considered.

Comparison and evaluation of the Chang'E microwave radiometer data based on theoretical computation of brightness temperatures at the Apollo 15 and 17 sites

NASA Astrophysics Data System (ADS)

Hu, Guo-Ping; Chan, Kwing L.; Zheng, Yong-Chun; Tsang, Kang T.; Xu, Ao-Ao

2017-09-01

There are significant differences (in the order of 3 to 20 K) between the lunar brightness temperatures (TBs) as measured by the microwave radiometers (MRM) onboard Chang'E (CE)-1 and -2. To determine which set is more accurate, we have carried out a dataset comparison using theoretical calculations of the TBs (four frequency channels) versus local time at the Apollo 15 and 17 landing sites, where the thermal parameters are well-constrained by the in-situ measurements. Based on these parameters, we sought to constrain fits between theory and observation, as uncertainties still exist in parameters involved in the microwave transfer computation. We found that: (i) CE-1/2 TBs have almost constant biases (negative, different for different channels) from the theoretical TBs. The averaged biases for each channel are smaller for CE-1; (ii) TBs of the high frequency channels (19.35/37 GHz) show a better fit with theory than the low frequency channels. The channel 4 (37 GHz) TBs from CE-1 are consistently shifted by about 1 K from the theoretical values. Adjustments in the order of 20 K are instead needed for the two CE-2 low frequency channels (3/7.8 GHz). Based on this comparison, we conclude that the CE-1 dataset to be more accurate than CE-2 one in terms of temperature accuracy (not spatial resolution). We also offer a possible explanation for the significant TB differences between CE-1 and CE-2, and propose a possible recalibration method as a starting point towards the realignment of the two datasets.

Soft Water Level Sensors for Characterizing the Hydrological Behaviour of Agricultural Catchments

PubMed Central

Crabit, Armand; Colin, François; Bailly, Jean Stéphane; Ayroles, Hervé; Garnier, François

2011-01-01

An innovative soft water level sensor is proposed to characterize the hydrological behaviour of agricultural catchments by measuring rainfall and stream flows. This sensor works as a capacitor coupled with a capacitance to frequency converter and measures water level at an adjustable time step acquisition. It was designed to be handy, minimally invasive and optimized in terms of energy consumption and low-cost fabrication so as to multiply its use on several catchments under natural conditions. It was used as a stage recorder to measure water level dynamics in a channel during a runoff event and as a rain gauge to measure rainfall amount and intensity. Based on the Manning equation, a method allowed estimation of water discharge with a given uncertainty and hence runoff volume at an event or annual scale. The sensor was tested under controlled conditions in the laboratory and under real conditions in the field. Comparisons of the sensor to reference devices (tipping bucket rain gauge, hydrostatic pressure transmitter limnimeter, Venturi channels…) showed accurate results: rainfall intensities and dynamic responses were accurately reproduced and discharges were estimated with an uncertainty usually acceptable in hydrology. Hence, it was used to monitor eleven small agricultural catchments located in the Mediterranean region. Both catchment reactivity and water budget have been calculated. Dynamic response of the catchments has been studied at the event scale through the rising time determination and at the annual scale by calculating the frequency of occurrence of runoff events. It provided significant insight into catchment hydrological behaviour which could be useful for agricultural management perspectives involving pollutant transport, flooding event and global water balance. PMID:22163868

Resummation of divergent perturbation series: Application to the vibrational states of H{sub 2}CO molecule

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duchko, A. N.; V.E. Zuev Institute of Atmospheric Optics, Tomsk; Bykov, A. D., E-mail: adbykov@rambler.ru

2015-10-21

Large-order Rayleigh–Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H{sub 2}CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonancemore » mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ∼5000 cm{sup −1}), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm.« less

Facial muscle activity, Response Entropy, and State Entropy indices during noxious stimuli in propofol-nitrous oxide or propofol-nitrous oxide-remifentanil anaesthesia without neuromuscular block.

PubMed

Aho, A J; Yli-Hankala, A; Lyytikäinen, L-P; Jäntti, V

2009-02-01

Entropy is an anaesthetic EEG monitoring method, calculating two numerical parameters: State Entropy (SE, range 0-91) and Response Entropy (RE, range 0-100). Low Entropy numbers indicate unconsciousness. SE uses the frequency range 0.8-32 Hz, representing predominantly the EEG activity. RE is calculated at 0.8-47 Hz, consisting of both EEG and facial EMG. RE-SE difference (RE-SE) can indicate EMG, reflecting nociception. We studied RE-SE and EMG in patients anaesthetized without neuromuscular blockers. Thirty-one women were studied in propofol-nitrous oxide (P) or propofol-nitrous oxide-remifentanil (PR) anaesthesia. Target SE value was 40-60. RE-SE was measured before and after endotracheal intubation, and before and after the commencement of surgery. The spectral content of the signal was analysed off-line. Appearance of EMG on EEG was verified visually. RE, SE, and RE-SE increased during intubation in both groups. Elevated RE was followed by increased SE values in most cases. In these patients, spectral analysis of the signal revealed increased activity starting from low (<20 Hz) frequency area up to the highest measured frequencies. This was associated with appearance of EMG in raw signal. No spectral alterations or EMG were seen in patients with stable Entropy values. Increased RE is followed by increased SE at nociceptive stimuli in patients not receiving neuromuscular blockers. Owing to their overlapping power spectra, the contribution of EMG and EEG cannot be accurately separated with frequency analysis in the range of 10-40 Hz.

Determination of equilibrium electron temperature and times using an electron swarm model with BOLSIG+ calculated collision frequencies and rate coefficients

DOE PAGES

Pusateri, Elise N.; Morris, Heidi E.; Nelson, Eric M.; ...

2015-08-04

Electromagnetic pulse (EMP) events produce low-energy conduction electrons from Compton electron or photoelectron ionizations with air. It is important to understand how conduction electrons interact with air in order to accurately predict EMP evolution and propagation. An electron swarm model can be used to monitor the time evolution of conduction electrons in an environment characterized by electric field and pressure. Here a swarm model is developed that is based on the coupled ordinary differential equations (ODEs) described by Higgins et al. (1973), hereinafter HLO. The ODEs characterize the swarm electric field, electron temperature, electron number density, and drift velocity. Importantmore » swarm parameters, the momentum transfer collision frequency, energy transfer collision frequency, and ionization rate, are calculated and compared to the previously reported fitted functions given in HLO. These swarm parameters are found using BOLSIG+, a two term Boltzmann solver developed by Hagelaar and Pitchford (2005), which utilizes updated cross sections from the LXcat website created by Pancheshnyi et al. (2012). We validate the swarm model by comparing to experimental effective ionization coefficient data in Dutton (1975) and drift velocity data in Ruiz-Vargas et al. (2010). In addition, we report on electron equilibrium temperatures and times for a uniform electric field of 1 StatV/cm for atmospheric heights from 0 to 40 km. We show that the equilibrium temperature and time are sensitive to the modifications in the collision frequencies and ionization rate based on the updated electron interaction cross sections.« less

Experimental evidence for an optical interference model for vibrational sum frequency generation on multilayer organic thin film systems. I. Electric dipole approximation.

PubMed

O'Brien, Daniel B; Massari, Aaron M

2015-01-14

In the field of vibrational sum frequency generation spectroscopy (VSFG) applied to organic thin film systems, a significant challenge to data analysis is in the accurate description of optical interference effects. Herein, we provide experimental evidence that a model recently developed in our lab provides an accurate description of this phenomenon. We studied the organic small molecule N,N'-dioctyl-3,4,9,10-perylenedicarboximide vapor deposited as a thickness gradient on silicon wafer substrates with two oxide thicknesses and two surface preps. VSFG data were obtained using the ssp and the sps polarization combinations in the imide carbonyl stretching region as a function of organic thickness. In this first of two reports, the data are modeled and interpreted within the ubiquitous electric dipole approximation for VSFG. The intrinsic sample responses are parameterized during the fitting routines while optical interference effects are simply calculated from the model using known refractive indices, thin film thicknesses, and beam angles. The results indicate that the thin film model provides a good description of optical interferences, indicating that interfacial terms are significant. Inconsistencies between the fitting results within the bounds of the electric dipole response motivate deliberation for additional effects to be considered in the second report.

Measurement of attenuation coefficients of the fundamental and second harmonic waves in water

NASA Astrophysics Data System (ADS)

Zhang, Shuzeng; Jeong, Hyunjo; Cho, Sungjong; Li, Xiongbing

2016-02-01

Attenuation corrections in nonlinear acoustics play an important role in the study of nonlinear fluids, biomedical imaging, or solid material characterization. The measurement of attenuation coefficients in a nonlinear regime is not easy because they depend on the source pressure and requires accurate diffraction corrections. In this work, the attenuation coefficients of the fundamental and second harmonic waves which come from the absorption of water are measured in nonlinear ultrasonic experiments. Based on the quasilinear theory of the KZK equation, the nonlinear sound field equations are derived and the diffraction correction terms are extracted. The measured sound pressure amplitudes are adjusted first for diffraction corrections in order to reduce the impact on the measurement of attenuation coefficients from diffractions. The attenuation coefficients of the fundamental and second harmonics are calculated precisely from a nonlinear least squares curve-fitting process of the experiment data. The results show that attenuation coefficients in a nonlinear condition depend on both frequency and source pressure, which are much different from a linear regime. In a relatively lower drive pressure, the attenuation coefficients increase linearly with frequency. However, they present the characteristic of nonlinear growth in a high drive pressure. As the diffraction corrections are obtained based on the quasilinear theory, it is important to use an appropriate source pressure for accurate attenuation measurements.

Robust fundamental frequency estimation in sustained vowels: Detailed algorithmic comparisons and information fusion with adaptive Kalman filtering

PubMed Central

Tsanas, Athanasios; Zañartu, Matías; Little, Max A.; Fox, Cynthia; Ramig, Lorraine O.; Clifford, Gari D.

2014-01-01

There has been consistent interest among speech signal processing researchers in the accurate estimation of the fundamental frequency (F0) of speech signals. This study examines ten F0 estimation algorithms (some well-established and some proposed more recently) to determine which of these algorithms is, on average, better able to estimate F0 in the sustained vowel /a/. Moreover, a robust method for adaptively weighting the estimates of individual F0 estimation algorithms based on quality and performance measures is proposed, using an adaptive Kalman filter (KF) framework. The accuracy of the algorithms is validated using (a) a database of 117 synthetic realistic phonations obtained using a sophisticated physiological model of speech production and (b) a database of 65 recordings of human phonations where the glottal cycles are calculated from electroglottograph signals. On average, the sawtooth waveform inspired pitch estimator and the nearly defect-free algorithms provided the best individual F0 estimates, and the proposed KF approach resulted in a ∼16% improvement in accuracy over the best single F0 estimation algorithm. These findings may be useful in speech signal processing applications where sustained vowels are used to assess vocal quality, when very accurate F0 estimation is required. PMID:24815269

High resolution photoelectron imaging of UO(-) and UO2(-) and the low-lying electronic states and vibrational frequencies of UO and UO2.

PubMed

Czekner, Joseph; Lopez, Gary V; Wang, Lai-Sheng

2014-12-28

We report a study of the electronic and vibrational structures of the gaseous uranium monoxide and dioxide molecules using high-resolution photoelectron imaging. Vibrationally resolved photoelectron spectra are obtained for both UO(-) and UO2(-). The spectra for UO2(-) are consistent with, but much better resolved than a recent study using a magnetic-bottle photoelectron analyzer [W. L. Li et al., J. Chem. Phys. 140, 094306 (2014)]. The electron affinity (EA) of UO is reported for the first time as 1.1407(7) eV, whereas a much more accurate EA is obtained for UO2 as 1.1688(6) eV. The symmetric stretching modes for the neutral and anionic ground states, and two neutral excited states for UO2 are observed, as well as the bending mode for the neutral ground state. These vibrational frequencies are consistent with previous experimental and theoretical results. The stretching vibrational modes for the ground state and one excited state are observed for UO. The current results for UO and UO2 are compared with previous theoretical calculations including relativistic effects and spin-orbit coupling. The accurate experimental data reported here provide more stringent tests for future theoretical methods for actinide-containing species.

A Novel Multimode Waveguide Coupler for Accurate Power Measurement of Traveling Wave Tube Harmonic Frequencies

NASA Technical Reports Server (NTRS)

Wintucky, Edwin G.; Simons, Rainee N.

2014-01-01

This paper presents the design, fabrication and test results for a novel waveguide multimode directional coupler (MDC). The coupler fabricated from two dissimilar waveguides is capable of isolating the power at the second harmonic frequency from the fundamental power at the output port of a traveling-wave tube (TWT). In addition to accurate power measurements at harmonic frequencies, a potential application of the MDC is in the design of a beacon source for atmospheric propagation studies at millimeter-wave frequencies.

FTIR Spectrum of the ν 4Band of DCOOD

NASA Astrophysics Data System (ADS)

Tan, T. L.; Goh, K. L.; Ong, P. P.; Teo, H. H.

1999-06-01

The FTIR spectrum of the ν4band of deuterated formic acid (DCOOD) has been measured with a resolution of 0.004 cm-1in the frequency range of 1120 to 1220 cm-1. A total of 1866 assigned transitions have been analyzed and fitted using a Watson'sA-reduced Hamiltonian in theIrrepresentation to derive rovibrational constants for the upper state (v4= 1) with a standard deviation of 0.00036 cm-1. In the course of the analysis, the constants for the ground state were improved by a simultaneous fit of microwave frequencies and combination differences from the infrared measurements. Due to the relatively unperturbed nature of the band, the constants can be used to accurately calculate the infrared line positions for the whole band. Although the band is a hybrid typeAandB, onlya-type transitions were strong enough to be observed. The band center is at 1170.79980 ± 0.00002 cm-1.

New Insights of High-precision Asteroseismology: Acoustic Radius and χ2-matching Method for Solar-like Oscillator KIC 6225718

NASA Astrophysics Data System (ADS)

Wu, Tao; Li, Yan

2017-10-01

Asteroseismology is a powerful tool for probing stellar interiors and determining stellar fundamental parameters. In the present work, we adopt the χ2-minimization method but only use the observed high-precision seismic observations (i.e., oscillation frequencies) to constrain theoretical models for analyzing solar-like oscillator KIC 6225718. Finally, we find the acoustic radius τ0 is the only global parameter that can be accurately measured by the χ2-matching method between observed frequencies and theoretical model calculations for a pure p-mode oscillation star. We obtain seconds for KIC 6225718. It leads that the mass and radius of the CMMs are degenerate with each other. In addition, we find that the distribution range of acoustic radius is slightly enlarged by some extreme cases, which posses both a larger mass and a higher (or lower) metal abundance, at the lower acoustic radius end.

Numerical investigation of multi-beam laser heterodyne measurement with ultra-precision for linear expansion coefficient of metal based on oscillating mirror modulation

NASA Astrophysics Data System (ADS)

Li, Yan-Chao; Wang, Chun-Hui; Qu, Yang; Gao, Long; Cong, Hai-Fang; Yang, Yan-Ling; Gao, Jie; Wang, Ao-You

2011-01-01

This paper proposes a novel method of multi-beam laser heterodyne measurement for metal linear expansion coefficient. Based on the Doppler effect and heterodyne technology, the information is loaded of length variation to the frequency difference of the multi-beam laser heterodyne signal by the frequency modulation of the oscillating mirror, this method can obtain many values of length variation caused by temperature variation after the multi-beam laser heterodyne signal demodulation simultaneously. Processing these values by weighted-average, it can obtain length variation accurately, and eventually obtain the value of linear expansion coefficient of metal by the calculation. This novel method is used to simulate measurement for linear expansion coefficient of metal rod under different temperatures by MATLAB, the obtained result shows that the relative measurement error of this method is just 0.4%.

Wearable Eating Habit Sensing System Using Internal Body Sound

NASA Astrophysics Data System (ADS)

Shuzo, Masaki; Komori, Shintaro; Takashima, Tomoko; Lopez, Guillaume; Tatsuta, Seiji; Yanagimoto, Shintaro; Warisawa, Shin'ichi; Delaunay, Jean-Jacques; Yamada, Ichiro

Continuous monitoring of eating habits could be useful in preventing lifestyle diseases such as metabolic syndrome. Conventional methods consist of self-reporting and calculating mastication frequency based on the myoelectric potential of the masseter muscle. Both these methods are significant burdens for the user. We developed a non-invasive, wearable sensing system that can record eating habits over a long period of time in daily life. Our sensing system is composed of two bone conduction microphones placed in the ears that send internal body sound data to a portable IC recorder. Applying frequency spectrum analysis on the collected sound data, we could not only count the number of mastications during eating, but also accurately differentiate between eating, drinking, and speaking activities. This information can be used to evaluate the regularity of meals. Moreover, we were able to analyze sound features to classify the types of foods eaten by food texture.

Atomic and molecular adsorption on Au(111)

DOE PAGES

Santiago-Rodriguez, Yohaselly; Herron, Jeffrey A.; Curet-Arana, Maria C.; ...

2014-05-02

Periodic self-consistent density functional theory (DFT-GGA) calculations were used to study the adsorption of several atomic species, molecular species and molecular fragments on the Au(111) surface with a coverage of 1/4 monolayer (ML). Binding geometries, binding energies, and diffusion barriers were calculated for 27 species. Furthermore, we calculated the surface deformation energy associated with the binding events. The binding strength for all the analyzed species can be ordered as follows: NH 3 < NO < CO < CH 3 < HCO < NH 2 < COOH < OH < HCOO < CNH 2 < H < N < NH

Spatial averaging of fields from half-wave dipole antennas and corresponding SAR calculations in the NORMAN human voxel model between 65 MHz and 2 GHz.

PubMed

Findlay, R P; Dimbylow, P J

2009-04-21

If an antenna is located close to a person, the electric and magnetic fields produced by the antenna will vary in the region occupied by the human body. To obtain a mean value of the field for comparison with reference levels, the Institute of Electrical and Electronic Engineers (IEEE) and International Commission on Non-Ionizing Radiation Protection (ICNIRP) recommend spatially averaging the squares of the field strength over the height the body. This study attempts to assess the validity and accuracy of spatial averaging when used for half-wave dipoles at frequencies between 65 MHz and 2 GHz and distances of lambda/2, lambda/4 and lambda/8 from the body. The differences between mean electric field values calculated using ten field measurements and that of the true averaged value were approximately 15% in the 600 MHz to 2 GHz range. The results presented suggest that the use of modern survey equipment, which takes hundreds rather than tens of measurements, is advisable to arrive at a sufficiently accurate mean field value. Whole-body averaged and peak localized SAR values, normalized to calculated spatially averaged fields, were calculated for the NORMAN voxel phantom. It was found that the reference levels were conservative for all whole-body SAR values, but not for localized SAR, particularly in the 1-2 GHz region when the dipole was positioned very close to the body. However, if the maximum field is used for normalization of calculated SAR as opposed to the lower spatially averaged value, the reference levels provide a conservative estimate of the localized SAR basic restriction for all frequencies studied.

Stability conditions for exact-exchange Kohn-Sham methods and their relation to correlation energies from the adiabatic-connection fluctuation-dissipation theorem.

PubMed

Bleiziffer, Patrick; Schmidtel, Daniel; Görling, Andreas

2014-11-28

The occurrence of instabilities, in particular singlet-triplet and singlet-singlet instabilities, in the exact-exchange (EXX) Kohn-Sham method is investigated. Hessian matrices of the EXX electronic energy with respect to the expansion coefficients of the EXX effective Kohn-Sham potential in an auxiliary basis set are derived. The eigenvalues of these Hessian matrices determine whether or not instabilities are present. Similar as in the corresponding Hartree-Fock case instabilities in the EXX method are related to symmetry breaking of the Hamiltonian operator for the EXX orbitals. In the EXX methods symmetry breaking can easily be visualized by displaying the local multiplicative exchange potential. Examples (N2, O2, and the polyyne C10H2) for instabilities and symmetry breaking are discussed. The relation of the stability conditions for EXX methods to approaches calculating the Kohn-Sham correlation energy via the adiabatic-connection fluctuation-dissipation (ACFD) theorem is discussed. The existence or nonexistence of singlet-singlet instabilities in an EXX calculation is shown to indicate whether or not the frequency-integration in the evaluation of the correlation energy is singular in the EXX-ACFD method. This method calculates the Kohn-Sham correlation energy through the ACFD theorem theorem employing besides the Coulomb kernel also the full frequency-dependent exchange kernel and yields highly accurate electronic energies. For the case of singular frequency-integrands in the EXX-ACFD method a regularization is suggested. Finally, we present examples of molecular systems for which the self-consistent field procedure of the EXX as well as the Hartree-Fock method can converge to more than one local minimum depending on the initial conditions.

Irreducible correlation functions of the S matrix in the coordinate representation: application in calculating Lorentzian half-widths and shifts.

PubMed

Ma, Q; Tipping, R H; Boulet, C

2006-01-07

By introducing the coordinate representation, the derivation of the perturbation expansion of the Liouville S matrix is formulated in terms of classically behaved autocorrelation functions. Because these functions are characterized by a pair of irreducible tensors, their number is limited to a few. They represent how the overlaps of the potential components change with a time displacement, and under normal conditions, their magnitudes decrease by several orders of magnitude when the displacement reaches several picoseconds. The correlation functions contain all dynamical information of the collision processes necessary in calculating half-widths and shifts and can be easily derived with high accuracy. Their well-behaved profiles, especially the rapid decrease of the magnitude, enables one to transform easily the dynamical information contained in them from the time domain to the frequency domain. More specifically, because these correlation functions are well time limited, their continuous Fourier transforms should be band limited. Then, the latter can be accurately replaced by discrete Fourier transforms and calculated with a standard fast Fourier transform method. Besides, one can easily calculate their Cauchy principal integrations and derive all functions necessary in calculating half-widths and shifts. A great advantage resulting from introducing the coordinate representation and choosing the correlation functions as the starting point is that one is able to calculate the half-widths and shifts with high accuracy, no matter how complicated the potential models are and no matter what kind of trajectories are chosen. In any case, the convergence of the calculated results is always guaranteed. As a result, with this new method, one can remove some uncertainties incorporated in the current width and shift studies. As a test, we present calculated Raman Q linewidths for the N2-N2 pair based on several trajectories, including the more accurate "exact" ones. Finally, by using this new method as a benchmark, we have carried out convergence checks for calculated values based on usual methods and have found that some results in the literature are not converged.

Algorithms and Application of Sparse Matrix Assembly and Equation Solvers for Aeroacoustics

NASA Technical Reports Server (NTRS)

Watson, W. R.; Nguyen, D. T.; Reddy, C. J.; Vatsa, V. N.; Tang, W. H.

2001-01-01

An algorithm for symmetric sparse equation solutions on an unstructured grid is described. Efficient, sequential sparse algorithms for degree-of-freedom reordering, supernodes, symbolic/numerical factorization, and forward backward solution phases are reviewed. Three sparse algorithms for the generation and assembly of symmetric systems of matrix equations are presented. The accuracy and numerical performance of the sequential version of the sparse algorithms are evaluated over the frequency range of interest in a three-dimensional aeroacoustics application. Results show that the solver solutions are accurate using a discretization of 12 points per wavelength. Results also show that the first assembly algorithm is impractical for high-frequency noise calculations. The second and third assembly algorithms have nearly equal performance at low values of source frequencies, but at higher values of source frequencies the third algorithm saves CPU time and RAM. The CPU time and the RAM required by the second and third assembly algorithms are two orders of magnitude smaller than that required by the sparse equation solver. A sequential version of these sparse algorithms can, therefore, be conveniently incorporated into a substructuring for domain decomposition formulation to achieve parallel computation, where different substructures are handles by different parallel processors.

Application of Cross-Correlation Greens Function Along With FDTD for Fast Computation of Envelope Correlation Coefficient Over Wideband for MIMO Antennas

NASA Astrophysics Data System (ADS)

Sarkar, Debdeep; Srivastava, Kumar Vaibhav

2017-02-01

In this paper, the concept of cross-correlation Green's functions (CGF) is used in conjunction with the finite difference time domain (FDTD) technique for calculation of envelope correlation coefficient (ECC) of any arbitrary MIMO antenna system over wide frequency band. Both frequency-domain (FD) and time-domain (TD) post-processing techniques are proposed for possible application with this FDTD-CGF scheme. The FDTD-CGF time-domain (FDTD-CGF-TD) scheme utilizes time-domain signal processing methods and exhibits significant reduction in ECC computation time as compared to the FDTD-CGF frequency domain (FDTD-CGF-FD) scheme, for high frequency-resolution requirements. The proposed FDTD-CGF based schemes can be applied for accurate and fast prediction of wideband ECC response, instead of the conventional scattering parameter based techniques which have several limitations. Numerical examples of the proposed FDTD-CGF techniques are provided for two-element MIMO systems involving thin-wire half-wavelength dipoles in parallel side-by-side as well as orthogonal arrangements. The results obtained from the FDTD-CGF techniques are compared with results from commercial electromagnetic solver Ansys HFSS, to verify the validity of proposed approach.

The effective temperature for the thermal fluctuations in hot Brownian motion

NASA Astrophysics Data System (ADS)

Srivastava, Mayank; Chakraborty, Dipanjan

2018-05-01

We revisit the effective parameter description of hot Brownian motion—a scenario where a colloidal particle is kept at an elevated temperature than the ambient fluid. Due to the time scale separation between heat diffusion and particle motion, a stationary halo of hot fluid is carried along with the particle resulting in a spatially varying comoving temperature and viscosity profile. The resultant Brownian motion in the overdamped limit can be well described by a Langevin equation with effective parameters such as effective temperature THBM and friction coefficient ζHBM that quantifies the thermal fluctuations and the diffusivity of the particle. These parameters can exactly be calculated using the framework of fluctuating hydrodynamics and require the knowledge of the complete flow field and the temperature field around the particle. Additionally, it was also observed that configurational and kinetic degrees of freedom admit to different effective temperatures, THB M x and THB M v, respectively, with the former predicted accurately from fluctuating hydrodynamics. A more rigorous calculation by Falasco et al. [Phys. Rev. E 90, 032131-10 (2014)] extends the overdamped description to a generalized Langevin equation where the effective temperature becomes frequency dependent and consequently, for any temperature measurement from a Brownian trajectory requires the knowledge of this frequency dependence. We use this framework to expand on the earlier work and look at the first order correction to the limiting values in the hydrodynamic limit and the kinetic limit. We use the linearized Stokes equation and a constant viscosity approximation to calculate the dissipation function in the fluid. The effective temperature is calculated from the weighted average of the temperature field with the dissipation function. Further, we provide a closed form analytical result for effective temperature in the small as well as high frequency limit. Since hot Brownian motion can be used to probe the local environment in complex systems, we have also calculated the effective diffusivity of the particle in the small frequency limit. To look into the kinetic temperature, the velocity autocorrelation function is computed from the generalized Langevin equation and the Wiener-Khinchine theorem and numerically integrated to evaluate THB M v as a function of the ratio of particle density and fluid density ρP/ρ0. The two limiting cases of ρP/ρ0 → 0 and ρP/ρ0 → ∞ is also discussed.

Towards Precision Measurement of the 21S0-31D2 Two-Photon Transition in Atomic Helium

NASA Astrophysics Data System (ADS)

Huang, Yi-Jan; Guan, Yu-Chan; Suen, Te-Hwei; Wang, Li-Bang; Shy, Jow-Tsong

2017-04-01

We intend to accurately measure the frequency for 2S-3D two-photon transition and to deduce the 2S ionization energy to an accuracy below 100 kHz from the theoretical calculation of the 3D state. In this talk, we present a precision measurement of the 21S0 -31D2 two-photon transition in atomic helium at 1009 nm. A master oscillator power amplifier (MOPA) is seeded by an external cavity diode laser (ECDL) is constructed to generate more than 700 mW laser power with TEM00 beam profile at 1009 nm. To observe the two-photon transition, a helium cell is placed inside a power enhancement optical cavity and the helium atoms at 21S metastable level are prepared by a pulsed RF discharge and monitor the 668 nm 31D2 to 21P1 fluorescence after RF discharge is turned off . The absolute frequency metrology of the ECDL is carried out by an Er-fiber optical frequency comb (OFC). The two-photon spectrum is obtained by tuning the repetition frequency of the OFC. The 21S0-31D2 frequency is determined to be 594414291.967 (80) MHz in He-4. More results will be presented at the annual meeting.

Effect of diffusive and nondiffusive surfaces combinations on sound diffusion

NASA Astrophysics Data System (ADS)

Shafieian, Masoume; Kashani, Farokh Hodjat

2010-05-01

One of room acoustic goals, especially in small to medium rooms, is sound diffusion in low frequencies, which have been the subject of lots of researches. Sound diffusion is a very important consideration in acoustics because it minimizes the coherent reflections that cause problems. It also tends to make an enclosed space sound larger than it is. Diffusion is an excellent alternative or complement to sound absorption in acoustic treatment because it doesn’t really remove much energy, which means it can be used to effectively reduce reflections while still leaving an ambient or live sounding space. Distribution of diffusive and nondiffusive surfaces on room walls affect sound diffusion in room, but the amount, combination, and location of these surfaces are still the matter of question. This paper investigates effects of these issues on room acoustic frequency response in different parts of the room with different source-receiver locations. Room acoustic model based on wave method is used (implemented) which is very accurate and convenient for low frequencies in such rooms. Different distributions of acoustic surfaces on room walls have been introduced to the model and room frequency response results are calculated. For the purpose of comparison, some measurements results are presented. Finally for more smooth frequency response in small and medium rooms, some suggestions are made.

Measured and calculated acoustic attenuation rates of tuned resonator arrays for two surface impedance distribution models with flow

NASA Technical Reports Server (NTRS)

Parrott, Tony L.; Abrahamson, A. Louis; Jones, Michael G.

1988-01-01

An experiment was performed to validate two analytical models for predicting low frequency attenuation of duct liner configurations built from an array of seven resonators that could be individually tuned via adjustable cavity depths. These analytical models had previously been developed for high frequency aero-engine inlet duct liner design. In the low frequency application, the liner surface impedance distribution is unavoidably spatially varying by virtue of available fabrication techniques. The characteristic length of this spatial variation may be a significant fraction of the acoustic wavelength. Comparison of measured and predicted attenuation rates and transmission losses for both modal decomposition and finite element propagation models were in good to excellent agreement for a test frequency range that included the first and second cavity resonance frequencies. This was true for either of two surface impedance distribution modeling procedures used to simplify the impedance boundary conditions. In the presence of mean flow, measurements revealed a fine scale structure of acoustic hot spots in the attenuation and phase profiles. These details were accurately predicted by the finite element model. Since no impedance changes due to mean flow were assumed, it is concluded that this fine scale structure was due to convective effects of the mean flow interacting with the surface impedance nonuniformities.

A New Low-frequency Sonophoresis System Combined with Ultrasonic Motor and Transducer

NASA Astrophysics Data System (ADS)

Zhu, Pancheng; Peng, Hanmin; Yang, Jianzhi; Mao, Ting; Sheng, Juan

2018-03-01

Low frequency sonophoresis (LFS) is currently being attempted as a transdermal drug delivery method in clinical areas. However, it lacks both an effective control method and the equipment to satisfy the varying drug dosage requirements of individual patients. Herein, a novel method aimed at controlling permeability is proposed and developed, using a pressure control strategy which is based on an accurate, adjustable and non-invasive ultrasound transdermal drug delivery system in in vitro LFS. The system mainly consists of a lead screw linear ultrasonic motor and an ultrasonic transducer, in which the former offers pressure and the latter provides ultrasound wave in the liquid. The ultrasound can enhance non-invasive permeation and the pressure from the motor can control the permeability. The calculated and experimental results demonstrate that the maximum pressure on artificial skin is under the area with the maximum vibration amplitude of the ultrasonic transducer, and the total pressure consists of acoustic pressure from the transducer and approximate static pressure from the motor. Changing the static pressure from the ultrasonic motor can effectively control the non-invasive permeability, by adjusting the duty ratio or the amplitude of the motor’s driving voltage. In addition, the permeability control of calcein by thrust control is realized in 15 min, indicating the suitability of this method for application in accurate medical technology. The obtained results reveal that the issue of difficult permeability control can be addressed, using this control method in in vitro LFS to open up a route to the design of accurate drug delivery technology for individual patients.

Interpretation of IR and Raman spectra of dopamine neurotransmitter and effect of hydrogen bond in HCl

NASA Astrophysics Data System (ADS)

Yadav, T.; Mukherjee, V.

2018-05-01

The potential energy scanning with respect to the different dihedral angles were performed to search possible numbers of dopamine (neutral) conformers and further, fifteen conformers of dopamine were identified on the basis of energy minima. Vibrational frequencies were calculated for all the conformers of dopamine. Density functional theory was employed to carry out all the computations. The exchange correlation functional B3LYP and the basis set 6-31++G(d,p) were included in DFT calculation. The FTIR and FT-Raman spectra of dopamine hydrochloride were also recorded in the spectral region 400-4000 cm-1 and 50-4000 cm-1 respectively. The normal coordinate analysis was also performed to scale DFT calculated force constants and to calculate potential energy distributions. The detailed vibrational spectral analysis and the assignments of the bands, done on the best-fit basis comparison of the experimentally obtained and theoretically calculated IR and Raman spectra, match quite well indicating DFT calculations as very accurate source of normal mode assignments. The interaction of the most stable conformer of dopamine with HCl was also studied to know the effect of hydrogen bond on its geometry and dynamics. The stability of the dopamine in isolated and protonated forms arising from hyperconjugative interactions was also analyzed by natural bond orbital analysis.

Can Low Frequency Measurements Be Good Enough? - A Statistical Assessment of Citizen Hydrology Streamflow Observations

NASA Astrophysics Data System (ADS)

Davids, J. C.; Rutten, M.; Van De Giesen, N.

2016-12-01

Hydrologic data has traditionally been collected with permanent installations of sophisticated and relatively accurate but expensive monitoring equipment at limited numbers of sites. Consequently, the spatial coverage of the data is limited and costs are high. Achieving adequate maintenance of sophisticated monitoring equipment often exceeds local technical and resource capacity, and permanently deployed monitoring equipment is susceptible to vandalism, theft, and other hazards. Rather than using expensive, vulnerable installations at a few points, SmartPhones4Water (S4W), a form of Citizen Hydrology, leverages widely available mobile technology to gather hydrologic data at many sites in a manner that is repeatable and scalable. However, there is currently a limited understanding of the impact of decreased observational frequency on the accuracy of key streamflow statistics like minimum flow, maximum flow, and runoff. As a first step towards evaluating the tradeoffs between traditional continuous monitoring approaches and emerging Citizen Hydrology methods, we randomly selected 50 active U.S. Geological Survey (USGS) streamflow gauges in California. We used historical 15 minute flow data from 01/01/2008 through 12/31/2014 to develop minimum flow, maximum flow, and runoff values (7 year total) for each gauge. In order to mimic lower frequency Citizen Hydrology observations, we developed a bootstrap randomized subsampling with replacement procedure. We calculated the same statistics, along with their respective distributions, from 50 subsample iterations with four different subsampling intervals (i.e. daily, three day, weekly, and monthly). Based on our results we conclude that, depending on the types of questions being asked, and the watershed characteristics, Citizen Hydrology streamflow measurements can provide useful and accurate information. Depending on watershed characteristics, minimum flows were reasonably estimated with subsample intervals ranging from daily to monthly. However, maximum flows in most cases were poorly characterized, even at daily subsample intervals. In general, runoff volumes were accurately estimated from daily, three day, weekly, and even in some cases, monthly observations.

A Prototype Physical Database for Passive Microwave Retrievals of Precipitation over the US Southern Great Plains

NASA Technical Reports Server (NTRS)

Ringerud, S.; Kummerow, C. D.; Peters-Lidard, C. D.

2015-01-01

An accurate understanding of the instantaneous, dynamic land surface emissivity is necessary for a physically based, multi-channel passive microwave precipitation retrieval scheme over land. In an effort to assess the feasibility of the physical approach for land surfaces, a semi-empirical emissivity model is applied for calculation of the surface component in a test area of the US Southern Great Plains. A physical emissivity model, using land surface model data as input, is used to calculate emissivity at the 10GHz frequency, combining contributions from the underlying soil and vegetation layers, including the dielectric and roughness effects of each medium. An empirical technique is then applied, based upon a robust set of observed channel covariances, extending the emissivity calculations to all channels. For calculation of the hydrometeor contribution, reflectivity profiles from the Tropical Rainfall Measurement Mission Precipitation Radar (TRMM PR) are utilized along with coincident brightness temperatures (Tbs) from the TRMM Microwave Imager (TMI), and cloud-resolving model profiles. Ice profiles are modified to be consistent with the higher frequency microwave Tbs. Resulting modeled top of the atmosphere Tbs show correlations to observations of 0.9, biases of 1K or less, root-mean-square errors on the order of 5K, and improved agreement over the use of climatological emissivity values. The synthesis of these models and data sets leads to the creation of a simple prototype Tb database that includes both dynamic surface and atmospheric information physically consistent with the land surface model, emissivity model, and atmospheric information.

Global Application of TaiWan Ionospheric Model to Single-Frequency GPS Positioning

NASA Astrophysics Data System (ADS)

Macalalad, E.; Tsai, L. C.; Wu, J.

2012-04-01

Ionospheric delay is one the major sources of error in GPS positioning and navigation. This error in both pseudorange and phase ranges vary depending on the location of observation, local time, season, solar cycle and geomagnetic activity. For single-frequency receivers, this delay is usually removed using ionospheric models. Two of them are the Klobuchar, or broadcast, model and the global ionosphere map (GIM) provided by the International GNSS Service (IGS). In this paper, a three dimensional ionospheric electron (ne) density model derived from FormoSat3/COSMIC GPS Radio Occultation measurements, called the TaiWan Ionosphere Model, is used. It was used to calculate the slant total electron content (STEC) between receiver and GPS satellites to correct the pseudorange single-frequency observations. The corrected pseudorange for every epoch was used to determine a more accurate position of the receiver. Observations were made in July 2, 2011(Kp index = 0-2) in five randomly selected sites across the globe, four of which are IGS stations (station ID: cnmr, coso, irkj and morp) while the other is a low-cost single-frequency receiver located in Chungli City, Taiwan (ID: isls). It was illustrated that TEC maps generated using TWIM exhibited a detailed structure of the ionosphere, whereas Klobuchar and GIM only provided the basic diurnal and geographic features of the ionosphere. Also, it was shown that for single-frequency static point positioning TWIM provides more accurate and more precise positioning than the Klobuchar and GIM models for all stations. The average %error of the corrections made by Klobuchar, GIM and TWIM in DRMS are 3.88%, 0.78% and 17.45%, respectively. While the average %error in VRMS for Klobuchar, GIM and TWIM are 53.55%, 62.09%, 66.02%, respectively. This shows the capability of TWIM to provide a good global 3-dimensional ionospheric model.

Heats of NF(sub n) (n= 1-3) and NF(sub n)(+)(n = 1-3)

NASA Technical Reports Server (NTRS)

Ricca, Alessandra; Arnold, James (Technical Monitor)

1998-01-01

Accurate heats of formation are computed for NF(sub n) and NF(sub n)(+), for n = 1-3. The geometries and the vibrational frequencies are determined at the B3LYP level of theory. The energetics are determined at the CCSD(T) level of theory. Basis set limit values are obtained by extrapolation. In those cases where the CCSD(T) calculations become prohibitively large, the basis set extrapolation is performed at the MP2 level. The temperature dependence of the heat of formation, heat capacity, and entropy are computed for the temperature range 300 to 4000 K and fit to a polynomial.

Optimization of a hybrid exchange-correlation functional for silicon carbides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oda, Takuji; Zhang, Yanwen; Weber, William J

2013-01-01

A hybrid exchange-correlation functional is optimized in order to accurately describe the nature of silicon carbides (SiC) in the framework of ab-initio calculations based on density functional theory (DFT), especially with an aim toward future applications in defect studies. It is shown that the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with the screening parameter of 0.15 -1 outperforms conventional exchange-correlation functionals and other popular hybrid functionals regarding description of band structures in SiC. High transferability is proven through assessment over various SiC polytypes, silicon and diamond. Excellent performance is also confirmed for other fundamental material properties including elastic constants and phonon frequency.

Theoretical research program to study chemical reactions in AOTV bow shock tubes

NASA Technical Reports Server (NTRS)

Taylor, Peter R.

1993-01-01

The main focus was the development, implementation, and calibration of methods for performing molecular electronic structure calculations to high accuracy. These various methods were then applied to a number of chemical reactions and species of interest to NASA, notably in the area of combustion chemistry. Among the development work undertaken was a collaborative effort to develop a program to efficiently predict molecular structures and vibrational frequencies using energy derivatives. Another major development effort involved the design of new atomic basis sets for use in chemical studies: these sets were considerably more accurate than those previously in use. Much effort was also devoted to calibrating methods for computing accurate molecular wave functions, including the first reliable calibrations for realistic molecules using full CI results. A wide variety of application calculations were undertaken. One area of interest was the spectroscopy and thermochemistry of small molecules, including establishing small molecule binding energies to an accuracy rivaling, or even on occasion surpassing, the experiment. Such binding energies are essential input to modeling chemical reaction processes, such as combustion. Studies of large molecules and processes important in both hydrogen and hydrocarbon combustion chemistry were also carried out. Finally, some effort was devoted to the structure and spectroscopy of small metal clusters, with applications to materials science problems.

Benchmark model correction of monitoring system based on Dynamic Load Test of Bridge

NASA Astrophysics Data System (ADS)

Shi, Jing-xian; Fan, Jiang

2018-03-01

Structural health monitoring (SHM) is a field of research in the area, and it’s designed to achieve bridge safety and reliability assessment, which needs to be carried out on the basis of the accurate simulation of the finite element model. Bridge finite element model is simplified of the structural section form, support conditions, material properties and boundary condition, which is based on the design and construction drawings, and it gets the calculation models and the results.But according to the design and specification requirements established finite element model due to its cannot fully reflect the true state of the bridge, so need to modify the finite element model to obtain the more accurate finite element model. Based on Da-guan river crossing of Ma - Zhao highway in Yunnan province as the background to do the dynamic load test test, we find that the impact coefficient of the theoretical model of the bridge is very different from the coefficient of the actual test, and the change is different; according to the actual situation, the calculation model is adjusted to get the correct frequency of the bridge, the revised impact coefficient found that the modified finite element model is closer to the real state, and provides the basis for the correction of the finite model.

Advanced Monte Carlo methods for thermal radiation transport

NASA Astrophysics Data System (ADS)

Wollaber, Allan B.

During the past 35 years, the Implicit Monte Carlo (IMC) method proposed by Fleck and Cummings has been the standard Monte Carlo approach to solving the thermal radiative transfer (TRT) equations. However, the IMC equations are known to have accuracy limitations that can produce unphysical solutions. In this thesis, we explicitly provide the IMC equations with a Monte Carlo interpretation by including particle weight as one of its arguments. We also develop and test a stability theory for the 1-D, gray IMC equations applied to a nonlinear problem. We demonstrate that the worst case occurs for 0-D problems, and we extend the results to a stability algorithm that may be used for general linearizations of the TRT equations. We derive gray, Quasidiffusion equations that may be deterministically solved in conjunction with IMC to obtain an inexpensive, accurate estimate of the temperature at the end of the time step. We then define an average temperature T* to evaluate the temperature-dependent problem data in IMC, and we demonstrate that using T* is more accurate than using the (traditional) beginning-of-time-step temperature. We also propose an accuracy enhancement to the IMC equations: the use of a time-dependent "Fleck factor". This Fleck factor can be considered an automatic tuning of the traditionally defined user parameter alpha, which generally provides more accurate solutions at an increased cost relative to traditional IMC. We also introduce a global weight window that is proportional to the forward scalar intensity calculated by the Quasidiffusion method. This weight window improves the efficiency of the IMC calculation while conserving energy. All of the proposed enhancements are tested in 1-D gray and frequency-dependent problems. These enhancements do not unconditionally eliminate the unphysical behavior that can be seen in the IMC calculations. However, for fixed spatial and temporal grids, they suppress them and clearly work to make the solution more accurate. Overall, the work presented represents first steps along several paths that can be taken to improve the Monte Carlo simulations of TRT problems.

Flight-testing and frequency-domain analysis for rotorcraft handling qualities

NASA Technical Reports Server (NTRS)

Ham, Johnnie A.; Gardner, Charles K.; Tischler, Mark B.

1995-01-01

A demonstration of frequency-domain flight-testing techniques and analysis was performed on a U.S. Army OH-58D helicopter in support of the OH-58D Airworthiness and Flight Characteristics Evaluation and of the Army's development and ongoing review of Aeronautical Design Standard 33C, Handling Qualities Requirements for Military Rotorcraft. Hover and forward flight (60 kn) tests were conducted in 1 flight hour by Army experimental test pilots. Further processing of the hover data generated a complete database of velocity, angular-rate, and acceleration-frequency responses to control inputs. A joint effort was then undertaken by the Airworthiness Qualification Test Dirtectorate and the U.S. Army Aeroflightdynamics Directorate to derive handling-quality information from the frequency-domain database using a variety of approaches. This report documents numerous results that have been obtained from the simple frequency-domain tests; in many areas, these results provide more insight into the aircraft dynmamics that affect handling qualities than do traditional flight tests. The handling-quality results include ADS-33C bandwidth and phase-delay calculations, vibration spectral determinations, transfer-function models to examine single-axis results, and a six-degree-of-freedom fully coupled state-space model. The ability of this model to accurately predict responses was verified using data from pulse inputs. This report also documents the frequency-sweep flight-test technique and data analysis used to support the tests.

Effects of plasmon pole models on the G0W0 electronic structure of various oxides

NASA Astrophysics Data System (ADS)

Miglio, A.; Waroquiers, D.; Antonius, G.; Giantomassi, M.; Stankovski, M.; Côté, M.; Gonze, X.; Rignanese, G.-M.

2012-09-01

The electronic properties of three different oxides (ZnO, SnO2 and SiO2) are investigated within many-body perturbation theory in the G 0 W 0 approximation. The frequency dependence of the dielectric function is either approximated using two different well-established plasmon-pole models (one of which enforces the fulfillment of the f-sum rule) or treated explicitly by means of the contour-deformation approach. Comparing these results, it is found that the plasmon-pole model enforcing the f-sum rule gives less accurate results for all three oxides. The calculated electronic properties are also compared with the available experimental data and previous ab initio results, focusing on the d state binding energies. The G 0 W 0 approach leads to significantly improved band gaps with respect to calculations based on the density functional theory in the local density approximation.

Numerical Studies of Scattering Properties of Leaves and Leaf Moisture Influences on the Scattering at Microwave Wavelengths

NASA Technical Reports Server (NTRS)

Lin, Bing; Hu, Yongxiang; Sun, Wenbo; Min, Qilong

2008-01-01

This study uses 3-dimensional finite difference time domain method to accurately calculate single-scattering properties of randomly orientated leaves and evaluate the influences of vegetation water content (VWC) on these properties at 19 and 37 GHz frequencies. The studied leaves are assumed to be thin elliptic disks with two different sizes and have various VWC values. Although the leaf moisture produces considerable absorption during scattering processes, the effective efficiencies of extinction and scattering of leaves still near-linearly increase with VWC. Calculated asymmetry factors and phase functions indicate that there are significant amounts of scattering at large scattering angles in microwave wavelengths, which provides good opportunities for off-nadir microwave remote sensing of forests. This study lays a basic foundation in future quantifications of the relations between satellite measurements and physical properties of vegetation canopies.

Vibrational treatment of the formic acid double minimum case in valence coordinates

NASA Astrophysics Data System (ADS)

Richter, Falk; Carbonnière, P.

2018-02-01

One single full dimensional valence coordinate HCOOH ground state potential energy surface accurate for both cis and trans conformers for all levels up to 6000 cm-1 relative to trans zero point energy has been generated at CCSD(T)-F12a/aug-cc-pVTZ level. The fundamentals and a set of eigenfunctions complete up to about 3120 and 2660 cm-1 for trans- and cis-HCOOH, respectively, have been calculated and assigned using the improved relaxation method of the Heidelberg multi-configuration time-dependent Hartree package and an exact expression for the kinetic energy in valence coordinates generated by the TANA program. The calculated trans fundamental transition frequencies agree with experiment to within 5 cm-1. A few reassignments are suggested. Our results discard any cis trans delocalization effects for vibrational eigenfunctions up to 3640 cm-1 relative to trans zero point energy.

Mechanical-magnetic-electric coupled behaviors for stress-driven Terfenol-D energy harvester

NASA Astrophysics Data System (ADS)

Cao, Shuying; Zheng, Jiaju; Wang, Bowen; Pan, Ruzheng; Zhao, Ran; Weng, Ling; Sun, Ying; Liu, Chengcheng

2017-05-01

The stress-driven Terfernol-D energy harvester exhibits the nonlinear mechanical-magnetic-electric coupled (MMEC) behaviors and the eddy current effects. To analyze and design the device, it is necessary to establish an accurate model of the device. Based on the effective magnetic field expression, the constitutive equations with eddy currents and variable coefficients, and the dynamic equations, a nonlinear dynamic MMEC model for the device is founded. Comparisons between the measured and calculated results show that the model can describe the nonlinear coupled curves of magnetization versus stress and strain versus stress under different bias fields, and can provide the reasonable data trends of piezomagnetic coefficients, Young's modulus and relative permeability for Terfenol-D. Moreover, the calculated power results show that the model can determine the optimal bias conditions, optimal resistance, suitable proof mass, suitable slices for the maximum energy extraction of the device under broad stress amplitude and broad frequency.

Ab initio calculation of thermodynamic potentials and entropies for superionic water

DOE Office of Scientific and Technical Information (OSTI.GOV)

French, Martin; Desjarlais, Michael P.; Redmer, Ronald

We construct thermodynamic potentials for two superionic phases of water [with body-centered cubic (bcc) and face-centered cubic (fcc) oxygen lattice] using a combination of density functional theory (DFT) and molecular dynamics simulations (MD). For this purpose, a generic expression for the free energy of warm dense matter is developed and parametrized with equation of state data from the DFT-MD simulations. A second central aspect is the accurate determination of the entropy, which is done using an approximate two-phase method based on the frequency spectra of the nuclear motion. The boundary between the bcc superionic phase and the ices VII andmore » X calculated with thermodynamic potentials from DFT-MD is consistent with that directly derived from the simulations. As a result, differences in the physical properties of the bcc and fcc superionic phases and their impact on interior modeling of water-rich giant planets are discussed.« less

Ab initio calculation of thermodynamic potentials and entropies for superionic water

DOE PAGES

French, Martin; Desjarlais, Michael P.; Redmer, Ronald

2016-02-25

We construct thermodynamic potentials for two superionic phases of water [with body-centered cubic (bcc) and face-centered cubic (fcc) oxygen lattice] using a combination of density functional theory (DFT) and molecular dynamics simulations (MD). For this purpose, a generic expression for the free energy of warm dense matter is developed and parametrized with equation of state data from the DFT-MD simulations. A second central aspect is the accurate determination of the entropy, which is done using an approximate two-phase method based on the frequency spectra of the nuclear motion. The boundary between the bcc superionic phase and the ices VII andmore » X calculated with thermodynamic potentials from DFT-MD is consistent with that directly derived from the simulations. As a result, differences in the physical properties of the bcc and fcc superionic phases and their impact on interior modeling of water-rich giant planets are discussed.« less

A method for determining the actual rate of orientation switching of DNA self-assembled monolayers using optical and electrochemical frequency response analysis.

PubMed

Casanova-Moreno, J; Bizzotto, D

2015-02-17

Electrostatic control of the orientation of fluorophore-labeled DNA strands immobilized on an electrode surface has been shown to be an effective bioanalytical tool. Modulation techniques and later time-resolved measurements were used to evaluate the kinetics of the switching between lying and standing DNA conformations. These measurements, however, are the result of a convolution between the DNA "switching" response time and the other frequency limited responses in the measurement. In this work, a method for analyzing the response of a potential driven DNA sensor is presented by calculating the potential effectively dropped across the electrode interface (using electrochemical impedance spectroscopy) as opposed to the potential applied to the electrochemical cell. This effectively deconvolutes the effect of the charging time on the observed frequency response. The corrected response shows that DNA is able to switch conformation faster than previously reported using modulation techniques. This approach will ensure accurate measurements independent of the electrochemical system, removing the uncertainty in the analysis of the switching response, enabling comparison between samples and measurement systems.

A nanogenerator as a self-powered sensor for measuring the vibration spectrum of a drum membrane

NASA Astrophysics Data System (ADS)

Yu, Aifang; Zhao, Yong; Jiang, Peng; Wang, Zhong Lin

2013-02-01

A nanogenerator (NG) is a device that converts vibration energy into electricity. Here, a flexible, small size and lightweight NG is successfully demonstrated as an active sensor for detecting the vibration spectrum of a drum membrane without the use of an external power source. The output current/voltage signal of the NG is a direct measure of the strain of the local vibrating drum membrane that contains rich informational content, such as, notably, the vibration frequency, vibration speed and vibration amplitude. In comparison to the laser vibrometer, which is excessively complex and expensive, this kind of small and low cost sensor based on an NG is also capable of detecting the local vibration frequency of a drum membrane accurately. A spatial arrangement of the NGs on the membrane can provide position-dependent vibration information on the surface. The measured frequency spectrum can be understood on the basis of the theoretically calculated vibration modes. This work expands the application of NGs and reveals the potential for developing sound wave detection, environmental/infrastructure monitoring and many more applications.

Deep Learning-Based Data Forgery Detection in Automatic Generation Control

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Fengli; Li, Qinghua

Automatic Generation Control (AGC) is a key control system in the power grid. It is used to calculate the Area Control Error (ACE) based on frequency and tie-line power flow between balancing areas, and then adjust power generation to maintain the power system frequency in an acceptable range. However, attackers might inject malicious frequency or tie-line power flow measurements to mislead AGC to do false generation correction which will harm the power grid operation. Such attacks are hard to be detected since they do not violate physical power system models. In this work, we propose algorithms based on Neural Networkmore » and Fourier Transform to detect data forgery attacks in AGC. Different from the few previous work that rely on accurate load prediction to detect data forgery, our solution only uses the ACE data already available in existing AGC systems. In particular, our solution learns the normal patterns of ACE time series and detects abnormal patterns caused by artificial attacks. Evaluations on the real ACE dataset show that our methods have high detection accuracy.« less

The specific absorption rate of tissues in rats exposed to electromagnetic plane waves in the frequency range of 0.05-5 GHz and SARwb in free-moving rats.

PubMed

Chen, Bingxin; Wang, Jiamin; Qi, Hongxin; Zhang, Jie; Chen, Shude; Wang, Xianghui

2017-03-01

As electromagnetic exposure experiments can only be performed on small animals, usually rats, research on the characteristics of specific absorption rate (SAR) distribution in the rat has received increasing interest. A series of calculations, which simulated the SAR in a male rat anatomical model exposed to electromagnetic plane waves ranging from 0.05 to 5 GHz with different incidence and polarization, were conducted. The whole-body-averaged SAR (SARwb) and the tissue-averaged SAR (SARavg) in 20 major tissues were determined. Results revealed that incidence has great impact on SAR in the rat at higher frequencies owing to the skin effect and the effect on SARavg in tissues is much more apparent than that on SARwb; while polarization plays an important role under lower frequencies. Not only the incidence, but also the polarization in the rat keeps changing when the rat is in free movement. Thus, this article discussed a convenient way to obtain relatively accurate SARwb in a free-moving rat.

Calculating accurate aboveground dry weight biomass of herbaceous vegetation in the Great Plains: A comparison of three calculations to determine the least resource intensive and most accurate method

Treesearch

Ben Butler

2007-01-01

Obtaining accurate biomass measurements is often a resource-intensive task. Data collection crews often spend large amounts of time in the field clipping, drying, and weighing grasses to calculate the biomass of a given vegetation type. Such a problem is currently occurring in the Great Plains region of the Bureau of Indian Affairs. A study looked at six reservations...

Accurate formulas for interaction force and energy in frequency modulation force spectroscopy

NASA Astrophysics Data System (ADS)

Sader, John E.; Jarvis, Suzanne P.

2004-03-01

Frequency modulation atomic force microscopy utilizes the change in resonant frequency of a cantilever to detect variations in the interaction force between cantilever tip and sample. While a simple relation exists enabling the frequency shift to be determined for a given force law, the required complementary inverse relation does not exist for arbitrary oscillation amplitudes of the cantilever. In this letter we address this problem and present simple yet accurate formulas that enable the interaction force and energy to be determined directly from the measured frequency shift. These formulas are valid for any oscillation amplitude and interaction force, and are therefore of widespread applicability in frequency modulation dynamic force spectroscopy.

DFT study on the standard electrode potentials of imidazole, tetrathiafulvalene, and tetrathiafulvalene-imidazole.

PubMed

Tugsuz, Tugba

2010-12-30

Extensive DFT calculations on the standard electrode potentials of imidazole (Im), tetrathiafulvalene (TTF), and 2-, 4-, and 5-TTF-Im were carried out. Geometries and Gibbs free energies of H-bonded dimer, anion, protonated cation, and neutral structures of Im, mono- and dication, and neutral structures of TTF in gas and acetonitrile solvent were computed by using 10 hybrid density functionals (B3LYP, TPSSH, PBEH1PBE, M06, M062X, X3LYP, BMK, B1B95, M05, M052X) combined with the TZVP basis set. CPCM and SMD solvation models were applied to predict the Gibbs free energies of molecules in acetonitrile solvent. Frequency calculations were carried out for all structures, and none of them has been found to exhibit any imaginary frequency. Finally, the BMK hybrid functional was selected for computation of the standard electrode potential of TTF-Im, because it gives the most accurate values in both Im and TTF, differing by 0.05 V from the experimental ones. Moreover, frequencies from the BMK functional are reasonably close to the experimental ones. The standard electrode potentials of 2-, 4-, and 5-TTF-Im predicted for two-electron oxidation are 0.946, 0.870, and 0.839 V in CPCM and 0.927, 0.866, and 0.824 V in SMD. For one-electron oxidation these are 0.491, 0.421, and 0.400 V in CPCM and 0.476, 0.377, and 0.360 V in SMD, respectively.

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

NASA Astrophysics Data System (ADS)

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

2013-01-01

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

Accurate Evaluation Method of Molecular Binding Affinity from Fluctuation Frequency

NASA Astrophysics Data System (ADS)

Hoshino, Tyuji; Iwamoto, Koji; Ode, Hirotaka; Ohdomari, Iwao

2008-05-01

Exact estimation of the molecular binding affinity is significantly important for drug discovery. The energy calculation is a direct method to compute the strength of the interaction between two molecules. This energetic approach is, however, not accurate enough to evaluate a slight difference in binding affinity when distinguishing a prospective substance from dozens of candidates for medicine. Hence more accurate estimation of drug efficacy in a computer is currently demanded. Previously we proposed a concept of estimating molecular binding affinity, focusing on the fluctuation at an interface between two molecules. The aim of this paper is to demonstrate the compatibility between the proposed computational technique and experimental measurements, through several examples for computer simulations of an association of human immunodeficiency virus type-1 (HIV-1) protease and its inhibitor (an example for a drug-enzyme binding), a complexation of an antigen and its antibody (an example for a protein-protein binding), and a combination of estrogen receptor and its ligand chemicals (an example for a ligand-receptor binding). The proposed affinity estimation has proven to be a promising technique in the advanced stage of the discovery and the design of drugs.

Rapid perfusion quantification using Welch-Satterthwaite approximation and analytical spectral filtering

NASA Astrophysics Data System (ADS)

Krishnan, Karthik; Reddy, Kasireddy V.; Ajani, Bhavya; Yalavarthy, Phaneendra K.

2017-02-01

CT and MR perfusion weighted imaging (PWI) enable quantification of perfusion parameters in stroke studies. These parameters are calculated from the residual impulse response function (IRF) based on a physiological model for tissue perfusion. The standard approach for estimating the IRF is deconvolution using oscillatory-limited singular value decomposition (oSVD) or Frequency Domain Deconvolution (FDD). FDD is widely recognized as the fastest approach currently available for deconvolution of CT Perfusion/MR PWI. In this work, three faster methods are proposed. The first is a direct (model based) crude approximation to the final perfusion quantities (Blood flow, Blood volume, Mean Transit Time and Delay) using the Welch-Satterthwaite approximation for gamma fitted concentration time curves (CTC). The second method is a fast accurate deconvolution method, we call Analytical Fourier Filtering (AFF). The third is another fast accurate deconvolution technique using Showalter's method, we call Analytical Showalter's Spectral Filtering (ASSF). Through systematic evaluation on phantom and clinical data, the proposed methods are shown to be computationally more than twice as fast as FDD. The two deconvolution based methods, AFF and ASSF, are also shown to be quantitatively accurate compared to FDD and oSVD.

Flight testing and frequency domain analysis for rotorcraft handling qualities characteristics

NASA Technical Reports Server (NTRS)

Ham, Johnnie A.; Gardner, Charles K.; Tischler, Mark B.

1993-01-01

A demonstration of frequency domain flight testing techniques and analyses was performed on a U.S. Army OH-58D helicopter in support of the OH-58D Airworthiness and Flight Characteristics Evaluation and the Army's development and ongoing review of Aeronautical Design Standard 33C, Handling Qualities Requirements for Military Rotorcraft. Hover and forward flight (60 knots) tests were conducted in 1 flight hour by Army experimental test pilots. Further processing of the hover data generated a complete database of velocity, angular rate, and acceleration frequency responses to control inputs. A joint effort was then undertaken by the Airworthiness Qualification Test Directorate (AQTD) and the U.S. Army Aeroflightdynamics Directorate (AFDD) to derive handling qualities information from the frequency response database. A significant amount of information could be extracted from the frequency domain database using a variety of approaches. This report documents numerous results that have been obtained from the simple frequency domain tests; in many areas, these results provide more insight into the aircraft dynamics that affect handling qualities than to traditional flight tests. The handling qualities results include ADS-33C bandwidth and phase delay calculations, vibration spectral determinations, transfer function models to examine single axis results, and a six degree of freedom fully coupled state space model. The ability of this model to accurately predict aircraft responses was verified using data from pulse inputs. This report also documents the frequency-sweep flight test technique and data analysis used to support the tests.

A novel iris patterns matching algorithm of weighted polar frequency correlation

NASA Astrophysics Data System (ADS)

Zhao, Weijie; Jiang, Linhua

2014-11-01

Iris recognition is recognized as one of the most accurate techniques for biometric authentication. In this paper, we present a novel correlation method - Weighted Polar Frequency Correlation(WPFC) - to match and evaluate two iris images, actually it can also be used for evaluating the similarity of any two images. The WPFC method is a novel matching and evaluating method for iris image matching, which is complete different from the conventional methods. For instance, the classical John Daugman's method of iris recognition uses 2D Gabor wavelets to extract features of iris image into a compact bit stream, and then matching two bit streams with hamming distance. Our new method is based on the correlation in the polar coordinate system in frequency domain with regulated weights. The new method is motivated by the observation that the pattern of iris that contains far more information for recognition is fine structure at high frequency other than the gross shapes of iris images. Therefore, we transform iris images into frequency domain and set different weights to frequencies. Then calculate the correlation of two iris images in frequency domain. We evaluate the iris images by summing the discrete correlation values with regulated weights, comparing the value with preset threshold to tell whether these two iris images are captured from the same person or not. Experiments are carried out on both CASIA database and self-obtained images. The results show that our method is functional and reliable. Our method provides a new prospect for iris recognition system.

Finite-Frequency Seismic Imaging of Upper-Mantle Velocity Structures Beneath the South China Continent

NASA Astrophysics Data System (ADS)

Qu, P.; Chen, Y. J.; Yu, Y.

2017-12-01

South China Continent is major formed from the Paleo-South China plate. The continent has experienced complicated tectonic history after Neoproterozoic. Previous studies suggested some possible model for the collision between South China Continent and North China Continent. Body wave tomography and surface wave tomography are widely used to inverse upper mantle velocity structure. In our study, finite frequency tomography were carried on to get explanation more correctly. We gathered nearly 60000 pieces of teleseismic event records by 166 broad band seismic stations with Mw > 5.5. Here sensitive kernel of ak135 velocity structure was calculated, which is based on Born approximation, and then we applied multi-channel cross-correlation to pick arrival time difference under 3 frequency band. Combining with crust thickness correct from receiver function, we solve the inversion matrix by LSQR method, and get accurate upper mantle structure of P, S velocity. For more accurate results, we apply a method to calculate Vp/Vs ratio, to help to verify the velocity anomaly. The result in this research shows: 1. A strong velocity anomaly exists in the northern of South China Continent, in an area 31°N between 112°-118°E. The anomaly is about . We suggest that, this anomaly is related to the collision from North China Continent. It implies the collision underthrusted to southward. 2. A clearly slow velocity anomaly exists in the northern of Cathaysia block. This low velocity anomaly exist on the boundary of Yangtz block and Cathysian block, it is related to the left over of block collision in early phanerozoic. 3. We recognized some little velocity anomaly exit in the research area. Comparing these velocity anomaly with U-Pb zircon ages, we suggest complicated orogenesis in Phanerozoic is the cause of the formation of these little anomaly. The result in our study support the collision model, which shows the underthrust direction is southward, on the south of Qinling-Dabie Orogen. The anomaly mass is larger than the composite orogenic in Yangtze block.

Simulation of breaking waves using the high-order spectral method with laboratory experiments: wave-breaking energy dissipation

NASA Astrophysics Data System (ADS)

Seiffert, Betsy R.; Ducrozet, Guillaume

2018-01-01

We examine the implementation of a wave-breaking mechanism into a nonlinear potential flow solver. The success of the mechanism will be studied by implementing it into the numerical model HOS-NWT, which is a computationally efficient, open source code that solves for the free surface in a numerical wave tank using the high-order spectral (HOS) method. Once the breaking mechanism is validated, it can be implemented into other nonlinear potential flow models. To solve for wave-breaking, first a wave-breaking onset parameter is identified, and then a method for computing wave-breaking associated energy loss is determined. Wave-breaking onset is calculated using a breaking criteria introduced by Barthelemy et al. (J Fluid Mech https://arxiv.org/pdf/1508.06002.pdf, submitted) and validated with the experiments of Saket et al. (J Fluid Mech 811:642-658, 2017). Wave-breaking energy dissipation is calculated by adding a viscous diffusion term computed using an eddy viscosity parameter introduced by Tian et al. (Phys Fluids 20(6): 066,604, 2008, Phys Fluids 24(3), 2012), which is estimated based on the pre-breaking wave geometry. A set of two-dimensional experiments is conducted to validate the implemented wave breaking mechanism at a large scale. Breaking waves are generated by using traditional methods of evolution of focused waves and modulational instability, as well as irregular breaking waves with a range of primary frequencies, providing a wide range of breaking conditions to validate the solver. Furthermore, adjustments are made to the method of application and coefficient of the viscous diffusion term with negligible difference, supporting the robustness of the eddy viscosity parameter. The model is able to accurately predict surface elevation and corresponding frequency/amplitude spectrum, as well as energy dissipation when compared with the experimental measurements. This suggests the model is capable of calculating wave-breaking onset and energy dissipation successfully for a wide range of breaking conditions. The model is also able to successfully calculate the transfer of energy between frequencies due to wave focusing and wave breaking. This study is limited to unidirectional waves but provides a valuable basis for future application of the wave-breaking model to a multidirectional wave field. By including parameters for removing energy due to wave-breaking into a nonlinear potential flow solver, the risk of developing numerical instabilities due to an overturning wave is decreased, thereby increasing the application range of the model, including calculating more extreme sea states. A computationally efficient and accurate model for the generation of a nonlinear random wave field is useful for predicting the dynamic response of offshore vessels and marine renewable energy devices, predicting loads on marine structures, and in the study of open ocean wave generation and propagation in a realistic environment.

Massive parallel 3D PIC simulation of negative ion extraction

NASA Astrophysics Data System (ADS)

Revel, Adrien; Mochalskyy, Serhiy; Montellano, Ivar Mauricio; Wünderlich, Dirk; Fantz, Ursel; Minea, Tiberiu

2017-09-01

The 3D PIC-MCC code ONIX is dedicated to modeling Negative hydrogen/deuterium Ion (NI) extraction and co-extraction of electrons from radio-frequency driven, low pressure plasma sources. It provides valuable insight on the complex phenomena involved in the extraction process. In previous calculations, a mesh size larger than the Debye length was used, implying numerical electron heating. Important steps have been achieved in terms of computation performance and parallelization efficiency allowing successful massive parallel calculations (4096 cores), imperative to resolve the Debye length. In addition, the numerical algorithms have been improved in terms of grid treatment, i.e., the electric field near the complex geometry boundaries (plasma grid) is calculated more accurately. The revised model preserves the full 3D treatment, but can take advantage of a highly refined mesh. ONIX was used to investigate the role of the mesh size, the re-injection scheme for lost particles (extracted or wall absorbed), and the electron thermalization process on the calculated extracted current and plasma characteristics. It is demonstrated that all numerical schemes give the same NI current distribution for extracted ions. Concerning the electrons, the pair-injection technique is found well-adapted to simulate the sheath in front of the plasma grid.

Precise calculation of quasienergies of a driven two-level atom based on the Guo-Wu-Van Woerkom solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang Yi; Zhang Jingtao; Xu Zhizhan

2010-07-15

The exact algebraic solution recently obtained by Guo, Wu, and Van Woerkom (Phys. Rev. A 73 (2006) 023419) made possible accurate calculations of quasienergies of a driven two-level atom with an arbitrary original energy spacing and laser intensity. Due to the complication of the analytic solutions that involves an infinite number of infinite determinants, many mathematical difficulties must be overcome to obtain precise values of quasienergies. In this paper, with a further developed algebraic method, we show how to solve the computational problem completely and results are presented in a data table. With this table, one can easily obtain allmore » quasienergies of a driven two-level atom with an arbitrary original energy spacing and arbitrary intensity and frequency of the driving laser. The numerical solution technique developed here can be applied to the calculation of Freeman resonances in photoelectron energy spectra. As an example for applications, we show how to use the data table to calculate the peak laser intensity at which a Freeman resonance occurs in the transition between the ground Xe 5p P{sub 3/2} state and the Rydberg state Xe 8p P{sub 3/2}.« less

Calculating shock arrival in expansion tubes and shock tunnels using Bayesian changepoint analysis

NASA Astrophysics Data System (ADS)

James, Christopher M.; Bourke, Emily J.; Gildfind, David E.

2018-06-01

To understand the flow conditions generated in expansion tubes and shock tunnels, shock speeds are generally calculated based on shock arrival times at high-frequency wall-mounted pressure transducers. These calculations require that the shock arrival times are obtained accurately. This can be non-trivial for expansion tubes especially because pressure rises may be small and shock speeds high. Inaccurate shock arrival times can be a significant source of uncertainty. To help address this problem, this paper investigates two separate but complimentary techniques. Principally, it proposes using a Bayesian changepoint detection method to automatically calculate shock arrival, potentially reducing error and simplifying the shock arrival finding process. To compliment this, a technique for filtering the raw data without losing the shock arrival time is also presented and investigated. To test the validity of the proposed techniques, tests are performed using both a theoretical step change with different levels of noise and real experimental data. It was found that with conditions added to ensure that a real shock arrival time was found, the Bayesian changepoint analysis method was able to automatically find the shock arrival time, even for noisy signals.

Accuracy, repeatability, and reproducibility of Artemis very high-frequency digital ultrasound arc-scan lateral dimension measurements

PubMed Central

Reinstein, Dan Z.; Archer, Timothy J.; Silverman, Ronald H.; Coleman, D. Jackson

2008-01-01

Purpose To determine the accuracy, repeatability, and reproducibility of measurement of lateral dimensions using the Artemis (Ultralink LLC) very high-frequency (VHF) digital ultrasound (US) arc scanner. Setting London Vision Clinic, London, United Kingdom. Methods A test object was measured first with a micrometer and then with the Artemis arc scanner. Five sets of 10 consecutive B-scans of the test object were performed with the scanner. The test object was removed from the system between each scan set. One expert observer and one newly trained observer separately measured the lateral dimension of the test object. Two-factor analysis of variance was performed. The accuracy was calculated as the average bias of the scan set averages. The repeatability and reproducibility coefficients were calculated. The coefficient of variation (CV) was calculated for repeatability and reproducibility. Results The test object was measured to be 10.80 mm wide. The mean lateral dimension bias was 0.00 mm. The repeatability coefficient was 0.114 mm. The reproducibility coefficient was 0.026 mm. The repeatability CV was 0.38%, and the reproducibility CV was 0.09%. There was no statistically significant variation between observers (P = .0965). There was a statistically significant variation between scan sets (P = .0036) attributed to minor vertical changes in the alignment of the test object between consecutive scan sets. Conclusion The Artemis VHF digital US arc scanner obtained accurate, repeatable, and reproducible measurements of lateral dimensions of the size commonly found in the anterior segment. PMID:17081860

The effect of QBO on foE

NASA Astrophysics Data System (ADS)

Atıcı, Ramazan; Sağır, Selçuk

2017-07-01

In the present work, the relationship with QBO of difference (ΔfoE = foEmea - foEIRI) between critical frequency (foE) values of ionospheric E-region, measured at Darwin and Casos Island stations and calculated by IRI-2012 ionospheric model, is statistically investigated. A multiple regression model is used as statistical tool. The ;Dummy; variables (;DummyWest; and ;DummyEast; represent westerly QBO values and easterly QBO values, respectively) are added to model in order to see the effect of westerly and easterly QBO. In the result of calculations, it is observed that the changes in ΔfoE about 50-52% can be explained by QBO at both stations. The relationship between QBO and ΔfoE is negative at both stations. The change of 1 ms-1 in whole set of QBO leads to a decrease of 0.008 MHz at Casos Island station and 0.017 MHz at Darwin station in ΔfoE. Directions of QBO have an effect on ΔfoE at the Darwin station, but they've not any effect on ΔfoE at Casos Island station. It is thought that the difference values in the foE are due to not to be included in the IRI-model of all parameters affecting the critical frequency value. Thus, QBO which is not included to IRI-model can have an effect on foE and more accurate results can be obtained by IRI model if the QBO is included in this model calculations.

Prediction of XV-15 tilt rotor discrete frequency aeroacoustic noise with WOPWOP

NASA Technical Reports Server (NTRS)

Coffen, Charles D.; George, Albert R.

1990-01-01

The results, methodology, and conclusions of noise prediction calculations carried out to study several possible discrete frequency harmonic noise mechanisms of the XV-15 Tilt Rotor Aircraft in hover and helicopter mode forward flight are presented. The mechanisms studied were thickness and loading noise. In particular, the loading noise caused by flow separation and the fountain/ground plane effect were predicted with calculations made using WOPWOP, a noise prediction program developed by NASA Langley. The methodology was to model the geometry and aerodynamics of the XV-15 rotor blades in hover and steady level flight and then create corresponding FORTRAN subroutines which were used an input for WOPWOP. The models are described and the simplifying assumptions made in creating them are evaluated, and the results of the computations are presented. The computations lead to the following conclusions: The fountain/ground plane effect is an important source of aerodynamic noise for the XV-15 in hover. Unsteady flow separation from the airfoil passing through the fountain at high angles of attack significantly affects the predicted sound spectra and may be an important noise mechanism for the XV-15 in hover mode. The various models developed did not predict the sound spectra in helicopter forward flight. The experimental spectra indicate the presence of blade vortex interactions which were not modeled in these calculations. A need for further study and development of more accurate aerodynamic models, including unsteady stall in hover and blade vortex interactions in forward flight.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fedorov, Dmitry A.; Varganov, Sergey A., E-mail: svarganov@unr.edu; Derevianko, Andrei

2014-05-14

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

The measurement of the dielectric constant of concrete pipes and clay pipes

NASA Astrophysics Data System (ADS)

McGraw, David

To optimize the effectiveness of the rehabilitation of underground utilities, taking in consideration limitation of available resources, there is a need for a cost effective and efficient sensing systems capable of providing effective, in real time and in situ, measurement of infrastructural characteristics. To carry out accurate non-destructive condition assessment of buried and above ground infrastructure such as sewers, bridges, pavements and dams, an advanced ultra-wideband (UWB) based radar was developed at Trenchless Technology Centre (TTC) and Centre for Applied Physics Studies (CAPS) at Louisiana Tech University (LTU). One of the major issues in designing the FCC compliant UWB radar was the contribution of the pipe wall, presence of complex soil types and moderate-to-high moisture levels on penetration depth of the electromagnetic (EM) energy. The electrical properties of the materials involved in designing the UWB radar exhibit a significant variation as a result of the moisture content, mineral content, bulk density, temperature and frequency of the electromagnetic signal propagating through it. Since no measurements of frequency dependence of the dielectric permittivity and conductivities of the pipe wall material in the FCC approved frequency range exist, in this thesis, the dielectric constant of concrete and clay pipes are measured over a microwave frequency range from 1 Ghz to 10 Ghz including the effects of moisture and chloride content. A high performance software package called MU-EPSLN(TM) was used for the calculations. Data reduction routines to calculate the complex permeability and permittivity of materials as well as other parameters are also provided. The results obtained in this work will be used to improve the accuracy of the numerical simulations and the performances of the UWB radar system.

The applicability of physical optics in the millimetre and sub-millimetre spectral region. Part I: The ray tracing with diffraction on facets method

NASA Astrophysics Data System (ADS)

Baran, A. J.; Hesse, Evelyn; Sourdeval, Odran

2017-03-01

Future satellite missions, from 2022 onwards, will obtain near-global measurements of cirrus at microwave and sub-millimetre frequencies. To realise the potential of these observations, fast and accurate light-scattering methods are required to calculate scattered millimetre and sub-millimetre intensities from complex ice crystals. Here, the applicability of the ray tracing with diffraction on facets method (RTDF) in predicting the bulk scalar optical properties and phase functions of randomly oriented hexagonal ice columns and hexagonal ice aggregates at millimetre frequencies is investigated. The applicability of RTDF is shown to be acceptable down to size parameters of about 18, between the frequencies of 243 and 874 GHz. It is demonstrated that RTDF is generally well within about 10% of T-matrix solutions obtained for the scalar optical properties assuming hexagonal ice columns. Moreover, on replacing electromagnetic scalar optical property solutions obtained for the hexagonal ice aggregate with the RTDF counterparts at size parameter values of about 18 or greater, the bulk scalar optical properties can be calculated to generally well within ±5% of an electromagnetic-based database. The RTDF-derived bulk scalar optical properties result in brightness temperature errors to generally within about ±4 K at 874 GHz. Differing microphysics assumptions can easily exceed such errors. Similar findings are found for the bulk scattering phase functions. This finding is owing to the scattering solutions being dominated by the processes of diffraction and reflection, both being well described by RTDF. The impact of centimetre-sized complex ice crystals on interpreting cirrus polarisation measurements at sub-millimetre frequencies is discussed.

Implementation of Speed Variation in the Structural Dynamic Assessment of Turbomachinery Flow-Path Components

NASA Technical Reports Server (NTRS)

Brown, Andrew M.; Davis, R. Benjamin; DeHaye, Michael

2013-01-01

During the design of turbomachinery flow path components, the assessment of possible structural resonant conditions is critical. Higher frequency modes of these structures are frequently found to be subject to resonance, and in these cases, design criteria require a forced response analysis of the structure with the assumption that the excitation speed exactly equals the resonant frequency. The design becomes problematic if the response analysis shows a violation of the HCF criteria. One possible solution is to perform "finite-life" analysis, where Miner's rule is used to calculate the actual life in seconds in comparison to the required life. In this situation, it is beneficial to incorporate the fact that, for a variety of turbomachinery control reasons, the speed of the rotor does not actually dwell at a single value but instead dithers about a nominal mean speed and during the time that the excitation frequency is not equal to the resonant frequency, the damage accumulated by the structure is diminished significantly. Building on previous investigations into this process, we show that a steady-state assumption of the response is extremely accurate for this typical case, resulting in the ability to quickly account for speed variation in the finite-life analysis of a component which has previously had its peak dynamic stress at resonance calculated. A technique using Monte Carlo simulation is also presented which can be used when specific speed time histories are not available. The implementation of these techniques can prove critical for successful turbopump design, as the improvement in life when speed variation is considered is shown to be greater than a factor of two

Accurate inspiral-merger-ringdown gravitational waveforms for nonspinning black-hole binaries including the effect of subdominant modes

NASA Astrophysics Data System (ADS)

Mehta, Ajit Kumar; Mishra, Chandra Kant; Varma, Vijay; Ajith, Parameswaran

2017-12-01

We present an analytical waveform family describing gravitational waves (GWs) from the inspiral, merger, and ringdown of nonspinning black-hole binaries including the effect of several nonquadrupole modes [(ℓ=2 ,m =±1 ),(ℓ=3 ,m =±3 ),(ℓ=4 ,m =±4 ) apart from (ℓ=2 ,m =±2 )]. We first construct spin-weighted spherical harmonics modes of hybrid waveforms by matching numerical-relativity simulations (with mass ratio 1-10) describing the late inspiral, merger, and ringdown of the binary with post-Newtonian/effective-one-body waveforms describing the early inspiral. An analytical waveform family is constructed in frequency domain by modeling the Fourier transform of the hybrid waveforms making use of analytical functions inspired by perturbative calculations. The resulting highly accurate, ready-to-use waveforms are highly faithful (unfaithfulness ≃10-4- 10-2 ) for observation of GWs from nonspinning black-hole binaries and are extremely inexpensive to generate.

Absolute Pitch in Boreal Chickadees and Humans: Exceptions that Test a Phylogenetic Rule

ERIC Educational Resources Information Center

Weisman, Ronald G.; Balkwill, Laura-Lee; Hoeschele, Marisa; Moscicki, Michele K.; Bloomfield, Laurie L.; Sturdy, Christopher B.

2010-01-01

This research examined generality of the phylogenetic rule that birds discriminate frequency ranges more accurately than mammals. Human absolute pitch chroma possessors accurately tracked transitions between frequency ranges. Independent tests showed that they used note naming (pitch chroma) to remap the tones into ranges; neither possessors nor…

Fast and accurate calculation of dilute quantum gas using Uehling–Uhlenbeck model equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yano, Ryosuke, E-mail: ryosuke.yano@tokiorisk.co.jp

The Uehling–Uhlenbeck (U–U) model equation is studied for the fast and accurate calculation of a dilute quantum gas. In particular, the direct simulation Monte Carlo (DSMC) method is used to solve the U–U model equation. DSMC analysis based on the U–U model equation is expected to enable the thermalization to be accurately obtained using a small number of sample particles and the dilute quantum gas dynamics to be calculated in a practical time. Finally, the applicability of DSMC analysis based on the U–U model equation to the fast and accurate calculation of a dilute quantum gas is confirmed by calculatingmore » the viscosity coefficient of a Bose gas on the basis of the Green–Kubo expression and the shock layer of a dilute Bose gas around a cylinder.« less

Versatile mid-infrared frequency-comb referenced sub-Doppler spectrometer

NASA Astrophysics Data System (ADS)

Gambetta, A.; Vicentini, E.; Coluccelli, N.; Wang, Y.; Fernandez, T. T.; Maddaloni, P.; De Natale, P.; Castrillo, A.; Gianfrani, L.; Laporta, P.; Galzerano, G.

2018-04-01

We present a mid-IR high-precision spectrometer capable of performing accurate Doppler-free measurements with absolute calibration of the optical axis and high signal-to-noise ratio. The system is based on a widely tunable mid-IR offset-free frequency comb and a Quantum-Cascade-Laser (QCL). The QCL emission frequency is offset locked to one of the comb teeth to provide absolute-frequency calibration, spectral-narrowing, and accurate fine frequency tuning. Both the comb repetition frequency and QCL-comb offset frequency can be modulated to provide, respectively, slow- and fast-frequency-calibrated scanning capabilities. The characterisation of the spectrometer is demonstrated by recording sub-Doppler saturated absorption features of the CHF3 molecule at around 8.6 μm with a maximum signal-to-noise ratio of ˜7 × 103 in 10 s integration time, frequency-resolution of 160 kHz, and accuracy of less than 10 kHz.

Enhanced dual-frequency pattern scheme based on spatial-temporal fringes method

NASA Astrophysics Data System (ADS)

Wang, Minmin; Zhou, Canlin; Si, Shuchun; Lei, Zhenkun; Li, Xiaolei; Li, Hui; Li, YanJie

2018-07-01

One of the major challenges of employing a dual-frequency phase-shifting algorithm for phase retrieval is its sensitivity to noise. Yun et al proposed a dual-frequency method based on the Fourier transform profilometry, yet the low-frequency lobes are close to each other for accurate band-pass filtering. In the light of this problem, a novel dual-frequency pattern based on the spatial-temporal fringes (STF) method is developed in this paper. Three fringe patterns with two different frequencies are required. The low-frequency phase is obtained from two low-frequency fringe patterns by the STF method, so the signal lobes can be extracted accurately as they are far away from each other. The high-frequency phase is retrieved from another fringe pattern without the impact of the DC component. Simulations and experiments are conducted to demonstrate the excellent precision of the proposed method.

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.

Two Equivalent Methyl Internal Rotations in 2,5-DIMETHYLTHIOPHENE Investigated by Microwave Spectroscopy

NASA Astrophysics Data System (ADS)

Van, Vinh; Stahl, Wolfgang; Nguyen, Ha Vinh Lam

2016-06-01

The microwave spectrum of 2,5-dimethylthiophene, a sulfur-containing five-membered heterocyclic molecule with two conjugated double bonds, was recorded using two molecular beam Fourier transform microwave spectrometers operating in the frequency range from 2 to 40 GHz. Highly accurate molecular parameters were determined. The rotational constants obtained by geometry optimizations at different levels of theory are in good agreement with the experimental values. A C2v equilibrium structure was calculated, where one hydrogen atom of each methyl group is antiperiplanar to the sulfur atom, and the two methyl groups are thus equivalent. Transition states were optimized at different levels of theory using the Berny algorithm to calculate the barrier height of the two equivalent methyl rotors. The fitted experimental torsional barrier of 247.95594(30) wn is in reasonable agreement with the calculated barriers. Similar barriers to internal rotation were found for the monomethyl derivatives 2-methylthiophene (194.1 wn) and 3-methylthiophene (258.8 wn). A labeling scheme for the group G36 written as the semi-direct product (C3I x C3I) (x C2v was introduced.

A novel monolithic piezoelectric actuated flexure-mechanism based wire clamp for microelectronic device packaging.

PubMed

Liang, Cunman; Wang, Fujun; Tian, Yanling; Zhao, Xingyu; Zhang, Hongjie; Cui, Liangyu; Zhang, Dawei; Ferreira, Placid

2015-04-01

A novel monolithic piezoelectric actuated wire clamp is presented in this paper to achieve fast, accurate, and robust microelectronic device packaging. The wire clamp has compact, flexure-based mechanical structure and light weight. To obtain large and robust jaw displacements and ensure parallel jaw grasping, a two-stage amplification composed of a homothetic bridge type mechanism and a parallelogram leverage mechanism was designed. Pseudo-rigid-body model and Lagrange approaches were employed to conduct the kinematic, static, and dynamic modeling of the wire clamp and optimization design was carried out. The displacement amplification ratio, maximum allowable stress, and natural frequency were calculated. Finite element analysis (FEA) was conducted to evaluate the characteristics of the wire clamp and wire electro discharge machining technique was utilized to fabricate the monolithic structure. Experimental tests were carried out to investigate the performance and the experimental results match well with the theoretical calculation and FEA. The amplification ratio of the clamp is 20.96 and the working mode frequency is 895 Hz. Step response test shows that the wire clamp has fast response and high accuracy and the motion resolution is 0.2 μm. High speed precision grasping operations of gold and copper wires were realized using the wire clamper.

A Continuum Damage Mechanics Model for the Static and Cyclic Fatigue of Cellular Composites

PubMed Central

Huber, Otto

2017-01-01

The fatigue behavior of a cellular composite with an epoxy matrix and glass foam granules is analyzed and modeled by means of continuum damage mechanics. The investigated cellular composite is a particular type of composite foam, and is very similar to syntactic foams. In contrast to conventional syntactic foams constituted by hollow spherical particles (balloons), cellular glass, mineral, or metal place holders are combined with the matrix material (metal or polymer) in the case of cellular composites. A microstructural investigation of the damage behavior is performed using scanning electron microscopy. For the modeling of the fatigue behavior, the damage is separated into pure static and pure cyclic damage and described in terms of the stiffness loss of the material using damage models for cyclic and creep damage. Both models incorporate nonlinear accumulation and interaction of damage. A cycle jumping procedure is developed, which allows for a fast and accurate calculation of the damage evolution for constant load frequencies. The damage model is applied to examine the mean stress effect for cyclic fatigue and to investigate the frequency effect and the influence of the signal form in the case of static and cyclic damage interaction. The calculated lifetimes are in very good agreement with experimental results. PMID:28809806

Low frequency electric and magnetic fields

NASA Technical Reports Server (NTRS)

Spaniol, Craig

1989-01-01

Following preliminary investigations of the low frequency electric and magnetic fields that may exists in the Earth-ionospheric cavity, measurements were taken with state-of-the art spectrum analyzers. As a follow up to this activity, an investigation was initiated to determine sources and values for possible low frequency signal that would appear in the cavity. The lowest cavity resonance is estimated at about 8 Hz, but lower frequencies may be an important component of our electromagnetic environment. The potential field frequencies produced by the electron were investigated by a classical model that included possible cross coupling of the electric and gravitation fields. During this work, an interesting relationship was found that related the high frequency charge field with the extremely low frequency of the gravitation field. The results of numerical calculations were surprisingly accurate and this area of investigation is continuing. The work toward continued development of a standardized monitoring facility is continuing with the potential of installing the prototype at West Virginia State College early in 1990. This installation would be capable of real time monitoring of ELF signals in the Earth-ionoshpere cavity and would provide some directional information. A high gain, low noise, 1/f frequency corrected preamplifier was designed and tested for the ferrite core magnetic sensor. The potential application of a super conducting sensor for the ELF magnetic field detection is under investigation. It is hoped that a fully operational monitoring network could pinpoint the location of ELF signal sources and provide new information on where these signals originate and what causes them, assuming that they are natural in origin.

Projection-based estimation and nonuniformity correction of sensitivity profiles in phased-array surface coils.

PubMed

Yun, Sungdae; Kyriakos, Walid E; Chung, Jun-Young; Han, Yeji; Yoo, Seung-Schik; Park, Hyunwook

2007-03-01

To develop a novel approach for calculating the accurate sensitivity profiles of phased-array coils, resulting in correction of nonuniform intensity in parallel MRI. The proposed intensity-correction method estimates the accurate sensitivity profile of each channel of the phased-array coil. The sensitivity profile is estimated by fitting a nonlinear curve to every projection view through the imaged object. The nonlinear curve-fitting efficiently obtains the low-frequency sensitivity profile by eliminating the high-frequency image contents. Filtered back-projection (FBP) is then used to compute the estimates of the sensitivity profile of each channel. The method was applied to both phantom and brain images acquired from the phased-array coil. Intensity-corrected images from the proposed method had more uniform intensity than those obtained by the commonly used sum-of-squares (SOS) approach. With the use of the proposed correction method, the intensity variation was reduced to 6.1% from 13.1% of the SOS. When the proposed approach was applied to the computation of the sensitivity maps during sensitivity encoding (SENSE) reconstruction, it outperformed the SOS approach in terms of the reconstructed image uniformity. The proposed method is more effective at correcting the intensity nonuniformity of phased-array surface-coil images than the conventional SOS method. In addition, the method was shown to be resilient to noise and was successfully applied for image reconstruction in parallel imaging.

Accurate reconstruction of the optical parameter distribution in participating medium based on the frequency-domain radiative transfer equation

NASA Astrophysics Data System (ADS)

Qiao, Yao-Bin; Qi, Hong; Zhao, Fang-Zhou; Ruan, Li-Ming

2016-12-01

Reconstructing the distribution of optical parameters in the participating medium based on the frequency-domain radiative transfer equation (FD-RTE) to probe the internal structure of the medium is investigated in the present work. The forward model of FD-RTE is solved via the finite volume method (FVM). The regularization term formatted by the generalized Gaussian Markov random field model is used in the objective function to overcome the ill-posed nature of the inverse problem. The multi-start conjugate gradient (MCG) method is employed to search the minimum of the objective function and increase the efficiency of convergence. A modified adjoint differentiation technique using the collimated radiative intensity is developed to calculate the gradient of the objective function with respect to the optical parameters. All simulation results show that the proposed reconstruction algorithm based on FD-RTE can obtain the accurate distributions of absorption and scattering coefficients. The reconstructed images of the scattering coefficient have less errors than those of the absorption coefficient, which indicates the former are more suitable to probing the inner structure. Project supported by the National Natural Science Foundation of China (Grant No. 51476043), the Major National Scientific Instruments and Equipment Development Special Foundation of China (Grant No. 51327803), and the Foundation for Innovative Research Groups of the National Natural Science Foundation of China (Grant No. 51121004).

High resolution photoelectron imaging of UO{sup −} and UO{sub 2}{sup −} and the low-lying electronic states and vibrational frequencies of UO and UO{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Czekner, Joseph; Lopez, Gary V.; Wang, Lai-Sheng

2014-12-28

We report a study of the electronic and vibrational structures of the gaseous uranium monoxide and dioxide molecules using high-resolution photoelectron imaging. Vibrationally resolved photoelectron spectra are obtained for both UO{sup −} and UO{sub 2}{sup −}. The spectra for UO{sub 2}{sup −} are consistent with, but much better resolved than a recent study using a magnetic-bottle photoelectron analyzer [W. L. Li et al., J. Chem. Phys. 140, 094306 (2014)]. The electron affinity (EA) of UO is reported for the first time as 1.1407(7) eV, whereas a much more accurate EA is obtained for UO{sub 2} as 1.1688(6) eV. The symmetricmore » stretching modes for the neutral and anionic ground states, and two neutral excited states for UO{sub 2} are observed, as well as the bending mode for the neutral ground state. These vibrational frequencies are consistent with previous experimental and theoretical results. The stretching vibrational modes for the ground state and one excited state are observed for UO. The current results for UO and UO{sub 2} are compared with previous theoretical calculations including relativistic effects and spin-orbit coupling. The accurate experimental data reported here provide more stringent tests for future theoretical methods for actinide-containing species.« less

ClinGen Pathogenicity Calculator: a configurable system for assessing pathogenicity of genetic variants.

PubMed

Patel, Ronak Y; Shah, Neethu; Jackson, Andrew R; Ghosh, Rajarshi; Pawliczek, Piotr; Paithankar, Sameer; Baker, Aaron; Riehle, Kevin; Chen, Hailin; Milosavljevic, Sofia; Bizon, Chris; Rynearson, Shawn; Nelson, Tristan; Jarvik, Gail P; Rehm, Heidi L; Harrison, Steven M; Azzariti, Danielle; Powell, Bradford; Babb, Larry; Plon, Sharon E; Milosavljevic, Aleksandar

2017-01-12

The success of the clinical use of sequencing based tests (from single gene to genomes) depends on the accuracy and consistency of variant interpretation. Aiming to improve the interpretation process through practice guidelines, the American College of Medical Genetics and Genomics (ACMG) and the Association for Molecular Pathology (AMP) have published standards and guidelines for the interpretation of sequence variants. However, manual application of the guidelines is tedious and prone to human error. Web-based tools and software systems may not only address this problem but also document reasoning and supporting evidence, thus enabling transparency of evidence-based reasoning and resolution of discordant interpretations. In this report, we describe the design, implementation, and initial testing of the Clinical Genome Resource (ClinGen) Pathogenicity Calculator, a configurable system and web service for the assessment of pathogenicity of Mendelian germline sequence variants. The system allows users to enter the applicable ACMG/AMP-style evidence tags for a specific allele with links to supporting data for each tag and generate guideline-based pathogenicity assessment for the allele. Through automation and comprehensive documentation of evidence codes, the system facilitates more accurate application of the ACMG/AMP guidelines, improves standardization in variant classification, and facilitates collaborative resolution of discordances. The rules of reasoning are configurable with gene-specific or disease-specific guideline variations (e.g. cardiomyopathy-specific frequency thresholds and functional assays). The software is modular, equipped with robust application program interfaces (APIs), and available under a free open source license and as a cloud-hosted web service, thus facilitating both stand-alone use and integration with existing variant curation and interpretation systems. The Pathogenicity Calculator is accessible at http://calculator.clinicalgenome.org . By enabling evidence-based reasoning about the pathogenicity of genetic variants and by documenting supporting evidence, the Calculator contributes toward the creation of a knowledge commons and more accurate interpretation of sequence variants in research and clinical care.

Theoretical study on the dimerization of Si(OH) 4 in aqueous solution and its dependence on temperature and dielectric constant

NASA Astrophysics Data System (ADS)

Tossell, J. A.

2005-01-01

Energetics for the condensation dimerization reaction of monosilicic acid: 2Si(⇒SiOH+HO have been calculated quantum mechanically, in gas-phase and aqueous solution, over a range of temperatures and dielectric constants. The calculated gas phase energy, E g, for this reaction is -6.6 kcal/mol at the very accurate composite G2 level, but the vibrational, rotational and translational contributions to the free energy in the gas-phase, ΔG VRT, sum to + 2.5 kcal/mol and the hydration free energy contribution calculated with a polarizable continuum model, ΔΔG COSMO, for a dielectric constant of 78.5, is about + 6.2 kcal/mol. Thus, the free energy change for the reaction in aqueous solution at ambient conditions is about + 2.1 kcal/mol and the equilibrium constant is ˜10 -1.5, in reasonable agreement with experiment. As T increases, ΔG VRT increases slowly. As the dielectric constant decreases (for example, under high T and P conditions in the supercritical region), ΔΔG COSMO decreases substantially. Thus, at elevated T and P, if the effective dielectric constant of the aqueous fluid is 10 or less, the reaction becomes much more favorable, consistent with recent experimental observations. The PΔV contribution to the enthalpy is also considered, but cannot be accurately determined. We have also calculated 29Si-NMR shieldings and Raman frequencies for Si(OH) 4, Si 2O 7H 6 and some other oligomeric silicates. We correctly reproduce the separation of monomer and dimer peaks observed in the 29Si-NMR spectrra at ambient T and P. The Raman spectral data are somewhat ambiguous, and the new peaks seen at high T and P could arise either from the dimer or from a 3-ring trimer, which is calculated to be highly stabilized entropically at high T.

An improved switching converter model using discrete and average techniques

NASA Technical Reports Server (NTRS)

Shortt, D. J.; Lee, F. C.

1982-01-01

The nonlinear modeling and analysis of dc-dc converters has been done by averaging and discrete-sampling techniques. The averaging technique is simple, but inaccurate as the modulation frequencies approach the theoretical limit of one-half the switching frequency. The discrete technique is accurate even at high frequencies, but is very complex and cumbersome. An improved model is developed by combining the aforementioned techniques. This new model is easy to implement in circuit and state variable forms and is accurate to the theoretical limit.

The thermodynamic properties of benzothiazole and benzoxazole

NASA Astrophysics Data System (ADS)

Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.

1991-08-01

This research program, funded by the Department of Energy, Office of Fossil Energy, Advanced Extraction and Process Technology, provides accurate experimental thermochemical and thermophysical properties for key organic diheteroatom-containing compounds present in heavy petroleum feedstocks, and applies the experimental information to thermodynamic analyses of key hydrodesulfurization, hydrodenitrogenation, and hydrodeoxygenation reaction networks. Thermodynamic analyses, based on accurate information, provide insights for the design of cost-effective methods of heteroatom removal. The results reported here, and in a companion report to be completed, will point the way to the development of new methods of heteroatom removal from heavy petroleum. Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for benzothiazole and benzoxazole. Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, comparative ebulliometry, inclinded-piston gauge manometry, and differential-scanning calorimetry (d.s.c). Critical property estimates are made for both compounds. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for both compounds for selected temperatures between 280 K and near 650 K. The Gibbs energies of formation will be used in a subsequent report in thermodynamic calculations to study the reaction pathways for the removal of the heteratoms by hydrogenolysis. The results obtained in this research are compared with values present in the literature. The failure of a previous adiabatic heat capacity study to see the phase transition in benzothiazole is noted. Literature vibrational frequency assignments were used to calculate ideal gas entropies in the temperature range reported here for both compounds. Resulting large deviations show the need for a revision of those assignments.

Proposed moduli of dry rock and their application to predicting elastic velocities of sandstones

USGS Publications Warehouse

Lee, Myung W.

2005-01-01

Velocities of water-saturated isotropic sandstones under low frequency can be modeled using the Biot-Gassmann theory if the moduli of dry rocks are known. On the basis of effective medium theory by Kuster and Toksoz, bulk and shear moduli of dry sandstone are proposed. These moduli are related to each other through a consolidation parameter and provide a new way to calculate elastic velocities. Because this parameter depends on differential pressure and the degree of consolidation, the proposed moduli can be used to calculate elastic velocities of sedimentary rocks under different in-place conditions by varying the consolidation parameter. This theory predicts that the ratio of P-wave to S-wave velocity (Vp/Vs) of a dry rock decreases as differential pressure increases and porosity decreases. This pattern of behavior is similar to that of water-saturated sedimentary rocks. If microcracks are present in sandstones, the velocity ratio usually increases as differential pressure increases. This implies that this theory is optimal for sandstones having intergranular porosities. Even though the accurate behavior of the consolidation parameter with respect to differential pressure or the degree of consolidation is not known, this theory presents a new way to predict S-wave velocity from P-wave velocity and porosity and to calculate elastic velocities of gas-hydrate-bearing sediments. For given properties of sandstones such as bulk and shear moduli of matrix, only the consolidation parameter affects velocities, and this parameter can be estimated directly from the measurements; thus, the prediction of S-wave velocity is accurate, reflecting in-place conditions.

The harmonic frequencies of benzene

NASA Astrophysics Data System (ADS)

Handy, Nicholas C.; Maslen, Paul E.; Amos, Roger D.; Andrews, Jamie S.; Murray, Christopher W.; Laming, Gregory J.

1992-09-01

We report calculations for the harmonic frequencies of C 6H 6 and C 6D 6. Our most sophisticated quantum chemistry values are obtained with the MP2 method and a TZ2P+f basis set (288 basis functions), which are the largest such calculations reported on benzene to date. Using the SCF density, we also calculate the frequencies using the exchange and correlation expressions of density functional theory. We compare our calculated harmonic frequencies with those deduced from experiment by Goodman, Ozkabak and Thakur. The density functional frequencies appear to be more reliable predictions than the MP2 frequencies and they are obtained at significantly less cost.

High-bandwidth and flexible tracking control for precision motion with application to a piezo nanopositioner.

PubMed

Feng, Zhao; Ling, Jie; Ming, Min; Xiao, Xiao-Hui

2017-08-01

For precision motion, high-bandwidth and flexible tracking are the two important issues for significant performance improvement. Iterative learning control (ILC) is an effective feedforward control method only for systems that operate strictly repetitively. Although projection ILC can track varying references, the performance is still limited by the fixed-bandwidth Q-filter, especially for triangular waves tracking commonly used in a piezo nanopositioner. In this paper, a wavelet transform-based linear time-varying (LTV) Q-filter design for projection ILC is proposed to compensate high-frequency errors and improve the ability to tracking varying references simultaneously. The LVT Q-filter is designed based on the modulus maximum of wavelet detail coefficients calculated by wavelet transform to determine the high-frequency locations of each iteration with the advantages of avoiding cross-terms and segmenting manually. The proposed approach was verified on a piezo nanopositioner. Experimental results indicate that the proposed approach can locate the high-frequency regions accurately and achieve the best performance under varying references compared with traditional frequency-domain and projection ILC with a fixed-bandwidth Q-filter, which validates that through implementing the LTV filter on projection ILC, high-bandwidth and flexible tracking can be achieved simultaneously by the proposed approach.

Multispectral photoacoustic tomography for detection of small tumors inside biological tissues

NASA Astrophysics Data System (ADS)

Hirasawa, Takeshi; Okawa, Shinpei; Tsujita, Kazuhiro; Kushibiki, Toshihiro; Fujita, Masanori; Urano, Yasuteru; Ishihara, Miya

2018-02-01

Visualization of small tumors inside biological tissue is important in cancer treatment because that promotes accurate surgical resection and enables therapeutic effect monitoring. For sensitive detection of tumor, we have been developing photoacoustic (PA) imaging technique to visualize tumor-specific contrast agents, and have already succeeded to image a subcutaneous tumor of a mouse using the contrast agents. To image tumors inside biological tissues, extension of imaging depth and improvement of sensitivity were required. In this study, to extend imaging depth, we developed a PA tomography (PAT) system that can image entire cross section of mice. To improve sensitivity, we discussed the use of the P(VDF-TrFE) linear array acoustic sensor that can detect PA signals with wide ranges of frequencies. Because PA signals produced from low absorbance optical absorbers shifts to low frequency, we hypothesized that the detection of low frequency PA signals improves sensitivity to low absorbance optical absorbers. We developed a PAT system with both a PZT linear array acoustic sensor and the P(VDF-TrFE) sensor, and performed experiment using tissue-mimicking phantoms to evaluate lower detection limits of absorbance. As a result, PAT images calculated from low frequency components of PA signals detected by the P(VDF-TrFE) sensor could visualize optical absorbers with lower absorbance.

New relationship between fundamental site frequency and thickness of soft sediments from seismic ambient noise

NASA Astrophysics Data System (ADS)

Abd el-aal, Abd el-aziz Khairy

2018-05-01

In this contribution, new relationship between the fundamental site frequency and the thickness of soft sediments is obtained for many sites in Egypt. The Horizontal-to-Vertical Spectral Ratio ("H/V") technique (known as Nakamura technique) can be used as a robust tool to determine the thickness of soft sediments layers overlaying bedrock from observations and measurements of seismic ambient noise data. In Egypt, numerous seismic ambient noise measurements have been conducted in several areas to determine the dynamic properties of soft soil for engineering purposes. At each site in each studied area, the fundamental site frequency was accurately estimated from the main peak in the spectral ratio between the horizontal and vertical component. Consequently, an extensive database of microtremor measurements, well logging data, and shallow seismic refraction data have been configured and assembled for the studied areas. New formula between fundamental site frequency (f 0 ) and thickness of soft sediments (h) is established. The new formula has been validated and compared with other formulas of earlier scientists, and the results indicate that the calculated depth and geometry of the bedrock surface using new formula are in a good agreement with well logs data and previously published seismic refraction surveys in the investigated sites.

Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule

NASA Astrophysics Data System (ADS)

Diniz, Leonardo G.; Kirnosov, Nikita; Alijah, Alexander; Mohallem, José R.; Adamowicz, Ludwik

2016-04-01

A very accurate dipole moment curve (DMC) for the ground X1Σ+ electronic state of the 7LiH molecule is reported. It is calculated with the use of all-particle explicitly correlated Gaussian functions with shifted centers. The DMC - the most accurate to our knowledge - and the corresponding highly accurate potential energy curve are used to calculate the transition energies, the transition dipole moments, and the Einstein coefficients for the rovibrational transitions with ΔJ = - 1 and Δv ⩽ 5 . The importance of the non-adiabatic effects in determining these properties is evaluated using the model of a vibrational R-dependent effective reduced mass in the rovibrational calculations introduced earlier (Diniz et al., 2015). The results of the present calculations are used to assess the quality of the two complete linelists of 7LiH available in the literature.

Approximation methods in gravitational-radiation theory

NASA Technical Reports Server (NTRS)

Will, C. M.

1986-01-01

The observation of gravitational-radiation damping in the binary pulsar PSR 1913 + 16 and the ongoing experimental search for gravitational waves of extraterrestrial origin have made the theory of gravitational radiation an active branch of classical general relativity. In calculations of gravitational radiation, approximation methods play a crucial role. Recent developments are summarized in two areas in which approximations are important: (a) the quadrupole approxiamtion, which determines the energy flux and the radiation reaction forces in weak-field, slow-motion, source-within-the-near-zone systems such as the binary pulsar; and (b) the normal modes of oscillation of black holes, where the Wentzel-Kramers-Brillouin approximation gives accurate estimates of the complex frequencies of the modes.

Methods of determining electron concentrations in the magnetosphere from nose whistlers

NASA Technical Reports Server (NTRS)

Park, C. G.

1972-01-01

Whistler propagation in the magnetosphere was studied in detail to find accurate and economical means of determining the path latitude and the electron concentration along the path from whistler parameters of nose frequency and travel time at the nose. Longitudinal propagation in field aligned whistler ducts of cold plasma was assumed, and the earth's magnetic field was approximated by a centered dipole. The effects of whistler propagation in the earth-ionosphere waveguide and through the conjugate ionospheres were treated as small perturbations. Several alternative methods are described so that the most economical method may be chosen depending on the desired accuracy and the availability of a computer or a calculator.

Surface effects in the unitary Fermi gas

NASA Astrophysics Data System (ADS)

Salasnich, L.; Ancilotto, F.; Toigo, F.

2010-01-01

We study the extended Thomas-Fermi (ETF) density functional of the superfluid unitary Fermi gas. This functional includes a gradient term which is essential to describe accurately the surface effects of the system, in particular with a small number of atoms, where the Thomas-Fermi (local density) approximation fails. We find that our ETF functional gives density profiles which are in good agreement with recent Monte Carlo results and also with a more sophisticated superfluid density functional based on Bogoliubov-de Gennes equations. In addition, by using extended hydrodynamics equations of superfluids, we calculate the frequencies of collective surface oscillations of the unitary Fermi gas, showing that quadrupole and octupole modes strongly depend on the number of trapped atoms.

Dielectric magnetic microparticles as photomagnonic cavities: Enhancing the modulation of near-infrared light by spin waves

NASA Astrophysics Data System (ADS)

Almpanis, Evangelos

2018-05-01

The coupling between spin waves and optical Mie resonances inside a dielectric magnetic spherical particle, which acts simultaneously as a photonic and magnonic (photomagnonic) cavity, is investigated by means of numerical calculations accurate to arbitrary order in the magnetooptical coupling coefficient. Isolated dielectric magnetic particles with diameters of just a few microns support high-Q optical Mie resonances at near-infrared frequencies and localized spin waves, providing an ultrasmall and compact platform in the emerging field of cavity optomagnonics. Our results predict the occurrence of strong interaction effects, beyond the linear-response approximation, which lead to enhanced modulation of near-infrared light by spin waves through multimagnon absorption and emission mechanisms.

High-resolution spectroscopy of the 1S-2S transition of atomic hydrogen and deuterium

NASA Astrophysics Data System (ADS)

Schmidt-Kaler, F.; Leibfried, D.; Seel, S.; Zimmermann, C.; König, W.; Weitz, M.; Hänsch, T. W.

1995-04-01

Two-photon spectroscopy of the hydrogen 1S-2S transition in a cold atomic beam has reached a resolution Δν/ν of 1 part in 1011 in hydrogen and 7 parts in 1012 in deuterium. The hydrogen and deuterium 1S-2S transition frequencies have been determined with a precision of 1 part in 1011. This leads to an accurate value for the Rydberg constant, while the 1S Lamb shift and the isotope shift are determined with order of magnitude improvements over previous measurements. We describe in detail the 1S-2S spectrometer, calculate the line shape of the resonance, and compare it to the experimental data.

Method for measuring retardation of infrared wave-plate by modulated-polarized visible light

NASA Astrophysics Data System (ADS)

Zhang, Ying; Song, Feijun

2012-11-01

A new method for precisely measuring the optical phase retardation of wave-plates in the infrared spectral region is presented by using modulated-polarized visible light. An electro-optic modulator is used to accurately determine the zero point by the frequency-doubled signal of the Modulated-polarized light. A Babinet-Soleil compensator is employed to make the phase delay compensation. Based on this method, an instrument is set up to measure the retardations of the infrared wave-plates with visible region laser. Measurement results with high accuracy and sound repetition are obtained by simple calculation. Its measurement precision is less than and repetitive precision is within 0.3%.

Deriving Animal Behaviour from High-Frequency GPS: Tracking Cows in Open and Forested Habitat

PubMed Central

de Weerd, Nelleke; van Langevelde, Frank; van Oeveren, Herman; Nolet, Bart A.; Kölzsch, Andrea; Prins, Herbert H. T.; de Boer, W. Fred

2015-01-01

The increasing spatiotemporal accuracy of Global Navigation Satellite Systems (GNSS) tracking systems opens the possibility to infer animal behaviour from tracking data. We studied the relationship between high-frequency GNSS data and behaviour, aimed at developing an easily interpretable classification method to infer behaviour from location data. Behavioural observations were carried out during tracking of cows (Bos Taurus) fitted with high-frequency GPS (Global Positioning System) receivers. Data were obtained in an open field and forested area, and movement metrics were calculated for 1 min, 12 s and 2 s intervals. We observed four behaviour types (Foraging, Lying, Standing and Walking). We subsequently used Classification and Regression Trees to classify the simultaneously obtained GPS data as these behaviour types, based on distances and turning angles between fixes. GPS data with a 1 min interval from the open field was classified correctly for more than 70% of the samples. Data from the 12 s and 2 s interval could not be classified successfully, emphasizing that the interval should be long enough for the behaviour to be defined by its characteristic movement metrics. Data obtained in the forested area were classified with a lower accuracy (57%) than the data from the open field, due to a larger positional error of GPS locations and differences in behavioural performance influenced by the habitat type. This demonstrates the importance of understanding the relationship between behaviour and movement metrics, derived from GNSS fixes at different frequencies and in different habitats, in order to successfully infer behaviour. When spatially accurate location data can be obtained, behaviour can be inferred from high-frequency GNSS fixes by calculating simple movement metrics and using easily interpretable decision trees. This allows for the combined study of animal behaviour and habitat use based on location data, and might make it possible to detect deviations in behaviour at the individual level. PMID:26107643

Deriving Animal Behaviour from High-Frequency GPS: Tracking Cows in Open and Forested Habitat.

PubMed

de Weerd, Nelleke; van Langevelde, Frank; van Oeveren, Herman; Nolet, Bart A; Kölzsch, Andrea; Prins, Herbert H T; de Boer, W Fred

2015-01-01

The increasing spatiotemporal accuracy of Global Navigation Satellite Systems (GNSS) tracking systems opens the possibility to infer animal behaviour from tracking data. We studied the relationship between high-frequency GNSS data and behaviour, aimed at developing an easily interpretable classification method to infer behaviour from location data. Behavioural observations were carried out during tracking of cows (Bos Taurus) fitted with high-frequency GPS (Global Positioning System) receivers. Data were obtained in an open field and forested area, and movement metrics were calculated for 1 min, 12 s and 2 s intervals. We observed four behaviour types (Foraging, Lying, Standing and Walking). We subsequently used Classification and Regression Trees to classify the simultaneously obtained GPS data as these behaviour types, based on distances and turning angles between fixes. GPS data with a 1 min interval from the open field was classified correctly for more than 70% of the samples. Data from the 12 s and 2 s interval could not be classified successfully, emphasizing that the interval should be long enough for the behaviour to be defined by its characteristic movement metrics. Data obtained in the forested area were classified with a lower accuracy (57%) than the data from the open field, due to a larger positional error of GPS locations and differences in behavioural performance influenced by the habitat type. This demonstrates the importance of understanding the relationship between behaviour and movement metrics, derived from GNSS fixes at different frequencies and in different habitats, in order to successfully infer behaviour. When spatially accurate location data can be obtained, behaviour can be inferred from high-frequency GNSS fixes by calculating simple movement metrics and using easily interpretable decision trees. This allows for the combined study of animal behaviour and habitat use based on location data, and might make it possible to detect deviations in behaviour at the individual level.

Adaptive multi-step Full Waveform Inversion based on Waveform Mode Decomposition

NASA Astrophysics Data System (ADS)

Hu, Yong; Han, Liguo; Xu, Zhuo; Zhang, Fengjiao; Zeng, Jingwen

2017-04-01

Full Waveform Inversion (FWI) can be used to build high resolution velocity models, but there are still many challenges in seismic field data processing. The most difficult problem is about how to recover long-wavelength components of subsurface velocity models when seismic data is lacking of low frequency information and without long-offsets. To solve this problem, we propose to use Waveform Mode Decomposition (WMD) method to reconstruct low frequency information for FWI to obtain a smooth model, so that the initial model dependence of FWI can be reduced. In this paper, we use adjoint-state method to calculate the gradient for Waveform Mode Decomposition Full Waveform Inversion (WMDFWI). Through the illustrative numerical examples, we proved that the low frequency which is reconstructed by WMD method is very reliable. WMDFWI in combination with the adaptive multi-step inversion strategy can obtain more faithful and accurate final inversion results. Numerical examples show that even if the initial velocity model is far from the true model and lacking of low frequency information, we still can obtain good inversion results with WMD method. From numerical examples of anti-noise test, we see that the adaptive multi-step inversion strategy for WMDFWI has strong ability to resist Gaussian noise. WMD method is promising to be able to implement for the land seismic FWI, because it can reconstruct the low frequency information, lower the dominant frequency in the adjoint source, and has a strong ability to resist noise.

Morphological study of human sweat ducts for the investigation of THz-wave interaction (Conference Presentation)

NASA Astrophysics Data System (ADS)

Kawase, Kodo; Tripathi, Saroj R.

2016-03-01

Recently, some studies reported that the sweat ducts act as a low-Q-factor helical antenna due to their helical structure, and resonate in the terahertz frequency range according to their structural parameters. According to the antenna theory, when the duct works as a helical antenna, the dimension of the helix plays a key role to determine the frequency of resonance. Therefore, the accurate determination of structural parameters of sweat duct is crucially important to obtain the reliable frequency of resonance and modes of operations. Therefore, here we performed the optical coherence tomography (OCT) of human subjects on their palm and foot to investigate the density, distribution and morphological features of sweat ducts. Moreover, we measured the dielectric properties of stratum corneum using terahertz time domain spectroscopy and based upon this information, we determined the frequency of resonance. We recruited 32 subjects for the measurement and the average duct diameter was 95±11μm. Based upon this information on diameter of duct and THz dielectric properties of stratum corneum (ɛ=5.1±1.3), we have calculated the frequency of resonance of sweat duct. Finally, we determined that the center frequency of resonance was 442±76 GHz. We believe that these findings will facilitate further investigation of the THz-skin interaction and provide guidelines for safety levels with respect to human exposure. We will also report on the EEG measurement while being shined by micro watt order THz waves.

Accurate theoretical prediction of vibrational frequencies in an inhomogeneous dynamic environment: A case study of a glutamate molecule in water solution and in a protein-bound form

PubMed Central

Speranskiy, Kirill; Kurnikova, Maria

2012-01-01

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. PMID:15260697

Study on Frequency Dependency of ON-Resistance and Pulse-Loss Calculation of MOSFETs for Switch Mode Power Supply

NASA Astrophysics Data System (ADS)

Yamamura, Hideho; Sato, Ryohei; Iwata, Yoshiharu

Global efforts toward energy conservation, increasing data centers, and the increasing use of IT equipments are leading to a demand in reduced power consumption of equipments, and power efficiency improvement of power supply units is becoming a necessity. MOSFETs are widely used for their low ON-resistances. Power efficiency is designed using time-domain circuit simulators, except for transformer copper-loss, which has frequency dependency which is calculated separately using methods based on skin and proximity effects. As semiconductor technology reduces the ON-resistance of MOSFETs, frequency dependency due to the skin effect or proximity effect is anticipated. In this study, ON-resistance of MOSFETs are measured and frequency dependency is confirmed. Power loss against rectangular current pulse is calculated. The calculation method for transformer copper-loss is expanded to MOSFETs. A frequency function for the resistance model is newly developed and parametric calculation is enabled. Acceleration of calculation is enabled by eliminating summation terms. Using this method, it is shown that the frequency dependent component of the measured MOSFETs increases the dissipation from 11% to 32% at a switching frequency of 100kHz. From above, this paper points out the importance of the frequency dependency of MOSFETs' ON-resistance, provides means of calculating its pulse losses, and improves loss calculation accuracy of SMPSs.

Using quantum chemistry muscle to flex massive systems: How to respond to something perturbing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bertoni, Colleen

Computational chemistry uses the theoretical advances of quantum mechanics and the algorithmic and hardware advances of computer science to give insight into chemical problems. It is currently possible to do highly accurate quantum chemistry calculations, but the most accurate methods are very computationally expensive. Thus it is only feasible to do highly accurate calculations on small molecules, since typically more computationally efficient methods are also less accurate. The overall goal of my dissertation work has been to try to decrease the computational expense of calculations without decreasing the accuracy. In particular, my dissertation work focuses on fragmentation methods, intermolecular interactionsmore » methods, analytic gradients, and taking advantage of new hardware.« less

Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Li; Tunega, Daniel; Xu, Lai

2013-08-29

In a previous study (J. Phys. Chem. C 2011, 115, 12403) cluster models for the TiO2 rutile (110) surface and MP2 calculations were used to develop an analytic potential energy function for dimethyl methylphosphonate (DMMP) interacting with this surface. In the work presented here, this analytic potential and MP2 cluster models are compared with DFT "slab" calculations for DMMP interacting with the TiO2 (110) surface and with DFT cluster models for the TiO2 (110) surface. The DFT slab calculations were performed with the PW91 and PBE functionals. The analytic potential gives DMMP/ TiO2 (110) potential energy curves in excellent agreementmore » with those obtained from the slab calculations. The cluster models for the TiO2 (110) surface, used for the MP2 calculations, were extended to DFT calculations with the B3LYP, PW91, and PBE functional. These DFT calculations do not give DMMP/TiO2 (110) interaction energies which agree with those from the DFT slab calculations. Analyses of the wave functions for these cluster models show that they do not accurately represent the HOMO and LUMO for the surface, which should be 2p and 3d orbitals, respectively, and the models also do not give an accurate band gap. The MP2 cluster models do not accurately represent the LUMO and that they give accurate DMMP/TiO2 (110) interaction energies is apparently fortuitous, arising from their highly inaccurate band gaps. Accurate cluster models, consisting of 7, 10, and 15 Ti-atoms and which have the correct HOMO and LUMO properties, are proposed. The work presented here illustrates the care that must be taken in "constructing" cluster models which accurately model surfaces.« less

Structural, dynamical & electronic properties of CaCuO{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agrawal, B.K.; Agrawal, S.

1994-12-31

The scalar relativistic version of an accurate first principles full potential self- consistent linearized muffin tin orbital (LMTO) method has been employed for describing the physical properties of the parent system of the high-Tc oxide superconductors, i.e., CaCuO2. The presently employed modified version of the LMTO method is quite fast and goes beyond the usual LMTO-ASA method in the sense that it permits a completely general shape of the potential and the charge density. Also, in contrast to LMTO-ASA, the present method is also capable of treating distorted lattice structures accurately. The calculated values of the lattice parameters of puremore » CaCuO2 lie within 3% of the experimentally measured values for the Sr-doped system Ca(.86)Sr(.14)CuO(2). The computed electronic structures and the density of states is quite similar to those of the other oxide superconductors, except of their three- dimensional character because of the presence of strong coupling between the closely spaced CuO2 layers. The van Hove singularity peak appears slightly below the Fermi level and a small concentration of oxygenation /or/ substitutional doping may pin it as the Fermi level. The calculated frequencies for some symmetric frozen phonons for undoped CaCuO2 are quite near to the measured data for the Sr-doped CaCuO2.« less

Structural, dynamical and electronic properties of CaCuO2

NASA Technical Reports Server (NTRS)

Agrawal, Bal K.; Agrawal, Savitri

1995-01-01

The scalar relativistic version of an accurate first principles full potential self-consistent linearized muffin tin orbital (LMTO) method has been employed for describing the physical properties of the parent system of the high-T(sub c) oxide superconductors, i.e., CaCuO2. The presently employed modified version of the LMTO method is quite fast and goes beyond the usual LMTO ASA method in the sense that it permits a completely general shape of the potential and the charge density. Also, in contrast to LMTO ASA, the present method is also capable of treating distorted lattice structures accurately. The calculated values of the lattice parameters of pure CaCuO2 lie within 3% of the experimentally measured values for the Sr-doped system Ca(0.86)Sr(0.14)CuO(2). The computed electronic structures and the density of states is quite similar to those of the other oxide superconductors, except of their three- dimensional character because of the presence of strong coupling between the closely spaced CuO2 layers. The van Hove singularity peak appears slightly below the Fermi level and a small concentration of oxygenation /or/ substitutional doping may pin it at the Fermi level. The calculated frequencies for some symmetric frozen phonons for undoped CaCuO2 are quite near to the measured data for the Sr-doped CaCuO2.

A Real-Time Recording Model of Key Indicators for Energy Consumption and Carbon Emissions of Sustainable Buildings

PubMed Central

Wu, Weiwei; Yang, Huanjia; Chew, David; Hou, Yanhong; Li, Qiming

2014-01-01

Buildings' sustainability is one of the crucial parts for achieving urban sustainability. Applied to buildings, life-cycle assessment encompasses the analysis and assessment of the environmental effects of building materials, components and assemblies throughout the entire life of the building construction, use and demolition. Estimate of carbon emissions is essential and crucial for an accurate and reasonable life-cycle assessment. Addressing the need for more research into integrating analysis of real-time and automatic recording of key indicators for a more accurate calculation and comparison, this paper aims to design a real-time recording model of these crucial indicators concerning the calculation and estimation of energy use and carbon emissions of buildings based on a Radio Frequency Identification (RFID)-based system. The architecture of the RFID-based carbon emission recording/tracking system, which contains four functional layers including data record layer, data collection/update layer, data aggregation layer and data sharing/backup layer, is presented. Each of these layers is formed by RFID or network devices and sub-systems that operate at a specific level. In the end, a proof-of-concept system is developed to illustrate the implementation of the proposed architecture and demonstrate the feasibility of the design. This study would provide the technical solution for real-time recording system of building carbon emissions and thus is of great significance and importance to improve urban sustainability. PMID:24831109

Reliability of the Parabola Approximation Method in Heart Rate Variability Analysis Using Low-Sampling-Rate Photoplethysmography.

PubMed

Baek, Hyun Jae; Shin, JaeWook; Jin, Gunwoo; Cho, Jaegeol

2017-10-24

Photoplethysmographic signals are useful for heart rate variability analysis in practical ambulatory applications. While reducing the sampling rate of signals is an important consideration for modern wearable devices that enable 24/7 continuous monitoring, there have not been many studies that have investigated how to compensate the low timing resolution of low-sampling-rate signals for accurate heart rate variability analysis. In this study, we utilized the parabola approximation method and measured it against the conventional cubic spline interpolation method for the time, frequency, and nonlinear domain variables of heart rate variability. For each parameter, the intra-class correlation, standard error of measurement, Bland-Altman 95% limits of agreement and root mean squared relative error were presented. Also, elapsed time taken to compute each interpolation algorithm was investigated. The results indicated that parabola approximation is a simple, fast, and accurate algorithm-based method for compensating the low timing resolution of pulse beat intervals. In addition, the method showed comparable performance with the conventional cubic spline interpolation method. Even though the absolute value of the heart rate variability variables calculated using a signal sampled at 20 Hz were not exactly matched with those calculated using a reference signal sampled at 250 Hz, the parabola approximation method remains a good interpolation method for assessing trends in HRV measurements for low-power wearable applications.

Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation

NASA Astrophysics Data System (ADS)

Kalescky, Robert; Kraka, Elfi; Cremer, Dieter

2014-02-01

The formic acid dimer in its C2h-symmetrical cyclic form is stabilized by two equivalent H-bonds. The currently accepted interaction energy is 18.75 kcal/mol whereas the experimental binding energy D0 value is only 14.22 ±0.12 kcal/mol [F. Kollipost, R. W. Larsen, A. V. Domanskaya, M. Nörenberg, and M. A. Suhm, J. Chem. Phys. 136, 151101 (2012)]. Calculation of the binding energies De and D0 at the CCSD(T) (Coupled Cluster with Single and Double excitations and perturbative Triple excitations)/CBS (Complete Basis Set) level of theory, utilizing CCSD(T)/CBS geometries and the frequencies of the dimer and monomer, reveals that there is a 3.2 kcal/mol difference between interaction energy and binding energy De, which results from (i) not relaxing the geometry of the monomers upon dissociation of the dimer and (ii) approximating CCSD(T) correlation effects with MP2. The most accurate CCSD(T)/CBS values obtained in this work are De = 15.55 and D0 = 14.32 kcal/mol where the latter binding energy differs from the experimental value by 0.1 kcal/mol. The necessity of employing augmented VQZ and VPZ calculations and relaxing monomer geometries of H-bonded complexes upon dissociation to obtain reliable binding energies is emphasized.

Modelling the Constraints of Spatial Environment in Fauna Movement Simulations: Comparison of a Boundaries Accurate Function and a Cost Function

NASA Astrophysics Data System (ADS)

Jolivet, L.; Cohen, M.; Ruas, A.

2015-08-01

Landscape influences fauna movement at different levels, from habitat selection to choices of movements' direction. Our goal is to provide a development frame in order to test simulation functions for animal's movement. We describe our approach for such simulations and we compare two types of functions to calculate trajectories. To do so, we first modelled the role of landscape elements to differentiate between elements that facilitate movements and the ones being hindrances. Different influences are identified depending on landscape elements and on animal species. Knowledge were gathered from ecologists, literature and observation datasets. Second, we analysed the description of animal movement recorded with GPS at fine scale, corresponding to high temporal frequency and good location accuracy. Analysing this type of data provides information on the relation between landscape features and movements. We implemented an agent-based simulation approach to calculate potential trajectories constrained by the spatial environment and individual's behaviour. We tested two functions that consider space differently: one function takes into account the geometry and the types of landscape elements and one cost function sums up the spatial surroundings of an individual. Results highlight the fact that the cost function exaggerates the distances travelled by an individual and simplifies movement patterns. The geometry accurate function represents a good bottom-up approach for discovering interesting areas or obstacles for movements.

A real-time recording model of key indicators for energy consumption and carbon emissions of sustainable buildings.

PubMed

Wu, Weiwei; Yang, Huanjia; Chew, David; Hou, Yanhong; Li, Qiming

2014-05-14

Buildings' sustainability is one of the crucial parts for achieving urban sustainability. Applied to buildings, life-cycle assessment encompasses the analysis and assessment of the environmental effects of building materials, components and assemblies throughout the entire life of the building construction, use and demolition. Estimate of carbon emissions is essential and crucial for an accurate and reasonable life-cycle assessment. Addressing the need for more research into integrating analysis of real-time and automatic recording of key indicators for a more accurate calculation and comparison, this paper aims to design a real-time recording model of these crucial indicators concerning the calculation and estimation of energy use and carbon emissions of buildings based on a Radio Frequency Identification (RFID)-based system. The architecture of the RFID-based carbon emission recording/tracking system, which contains four functional layers including data record layer, data collection/update layer, data aggregation layer and data sharing/backup layer, is presented. Each of these layers is formed by RFID or network devices and sub-systems that operate at a specific level. In the end, a proof-of-concept system is developed to illustrate the implementation of the proposed architecture and demonstrate the feasibility of the design. This study would provide the technical solution for real-time recording system of building carbon emissions and thus is of great significance and importance to improve urban sustainability.

High-Frequency Switching Transients and Power Loss Estimation in Electric Drive Systems that Utilize Wide-Bandgap Semiconductors

NASA Astrophysics Data System (ADS)

Fulani, Olatunji T.

Development of electric drive systems for transportation and industrial applications is rapidly seeing the use of wide-bandgap (WBG) based power semiconductor devices. These devices, such as SiC MOSFETs, enable high switching frequencies and are becoming the preferred choice in inverters because of their lower switching losses and higher allowable operating temperatures. Due to the much shorter turn-on and turn-off times and correspondingly larger output voltage edge rates, traditional models and methods previously used to estimate inverter and motor power losses, based upon a triangular power loss waveform, are no longer justifiable from a physical perspective. In this thesis, more appropriate models and a power loss calculation approach are described with the goal of more accurately estimating the power losses in WBG-based electric drive systems. Sine-triangle modulation with third harmonic injection is used to control the switching of the inverter. The motor and inverter models are implemented using Simulink and computer studies are shown illustrating the application of the new approach.

Optical Properties of Al-Doped ZnO Films in the Infrared Region and Their Absorption Applications

NASA Astrophysics Data System (ADS)

Zheng, Hua; Zhang, Rong-Jun; Li, Da-Hai; Chen, Xin; Wang, Song-You; Zheng, Yu-Xiang; Li, Meng-Jiao; Hu, Zhi-Gao; Dai, Ning; Chen, Liang-Yao

2018-05-01

The optical properties of aluminum-doped zinc oxide (AZO) thin films were calculated rapidly and accurately by point-by-point analysis from spectroscopic ellipsometry (SE) data. It was demonstrated that there were two different physical mechanisms, i.e., the interfacial effect and crystallinity, for the thickness-dependent permittivity in the visible and infrared regions. In addition, there was a blue shift for the effective plasma frequency of AZO when the thickness increased, and the effective plasma frequency did not exist for AZO ultrathin films (< 25 nm) in the infrared region, which demonstrated that AZO ultrathin films could not be used as a negative index metamaterial. Based on detailed permittivity research, we designed a near-perfect absorber at 2-5 μm by etching AZO-ZnO alternative layers. The alternative layers matched the phase of reflected light, and the void cylinder arrays extended the high absorption range. Moreover, the AZO absorber demonstrated feasibility and applicability on different substrates.

Matrix eigenvalue method for free-oscillations modelling of spherical elastic bodies

NASA Astrophysics Data System (ADS)

Zábranová, E.; Hanyk, L.; Matyska, C.

2017-11-01

Deformations and changes of the gravitational potential of pre-stressed self-gravitating elastic bodies caused by free oscillations are described by means of the momentum and Poisson equations and the constitutive relation. For spherically symmetric bodies, the equations and boundary conditions are transformed into ordinary differential equations of the second order by the spherical harmonic decomposition and further discretized by highly accurate pseudospectral difference schemes on Chebyshev grids; we pay special attention to the conditions at the centre of the models. We thus obtain a series of matrix eigenvalue problems for eigenfrequencies and eigenfunctions of the free oscillations. Accuracy of the presented numerical approach is tested by means of the Rayleigh quotients calculated for the eigenfrequencies up to 500 mHz. Both the modal frequencies and eigenfunctions are benchmarked against the output from the Mineos software package based on shooting methods. The presented technique is a promising alternative to widely used methods because it is stable and with a good capability up to high frequencies.

Collision-induced Absorption in the Infrared: A Data Base for Modelling Planetary and Stellar Atmospheres

NASA Technical Reports Server (NTRS)

Borysow, Aleksandra

1998-01-01

Accurate knowledge of certain collision-induced absorption continua of molecular pairs such as H2-H2, H2-He, H2-CH4, CO2-CO2, etc., is a prerequisite for most spectral analyses and modelling attempts of atmospheres of planets and cold stars. We collect and regularly update simple, state of the art computer programs for the calculation of the absorption coefficient of such molecular pairs over a broad range of temperatures and frequencies, for the various rotovibrational bands. The computational results are in agreement with the existing laboratory measurements of such absorption continua, recorded with a spectral resolution of a few wavenumbers, but reliable computational results may be expected even in the far wings, and at temperatures for which laboratory measurements do not exist. Detailed information is given concerning the systems thus studied, the temperature and frequency ranges considered, the rotovibrational bands thus modelled, and how one may obtain copies of the FORTRAN77 computer programs by e-mail.

Noninvasive Uterine Electromyography For Prediction of Preterm Delivery*

PubMed Central

UCOVNIK, Miha L; MANER, William L.; CHAMBLISS, Linda R.; BLUMRICK, Richard; BALDUCCI, James; NOVAK-ANTOLIC, Ziva; GARFIELD, Robert E.

2011-01-01

Objective Power spectrum (PS) of uterine electromyography (EMG) can identify true labor. EMG propagation velocity (PV) to diagnose labor has not been reported. The objective was to compare uterine EMG against current methods to predict preterm delivery. Study design EMG was recorded in 116 patients (preterm labor, n=20; preterm non-labor, n=68; term labor, n=22; term non-labor, n=6). Student’s t-test was used to compare EMG values for labor vs. non-labor (P<0.05 significant). Predictive values of EMG, Bishop-score, contractions on tocogram, and transvaginal cervical length were calculated using receiver-operator-characteristics analysis. Results PV was higher in preterm and term labor compared with non-labor (P<0.001). Combined PV and PS peak frequency predicted preterm delivery within 7 days with area-under-the-curve (AUC) = 0.96. Bishop score, contractions, and cervical length had AUC of 0.72, 0.67, and 0.54. Conclusions Uterine EMG PV and PS peak frequency more accurately identify true preterm labor than clinical methods. PMID:21145033

Simulation Analysis of Helicopter Ground Resonance Nonlinear Dynamics

NASA Astrophysics Data System (ADS)

Zhu, Yan; Lu, Yu-hui; Ling, Ai-min

2017-07-01

In order to accurately predict the dynamic instability of helicopter ground resonance, a modeling and simulation method of helicopter ground resonance considering nonlinear dynamic characteristics of components (rotor lead-lag damper, landing gear wheel and absorber) is presented. The numerical integral method is used to calculate the transient responses of the body and rotor, simulating some disturbance. To obtain quantitative instabilities, Fast Fourier Transform (FFT) is conducted to estimate the modal frequencies, and the mobile rectangular window method is employed in the predictions of the modal damping in terms of the response time history. Simulation results show that ground resonance simulation test can exactly lead up the blade lead-lag regressing mode frequency, and the modal damping obtained according to attenuation curves are close to the test results. The simulation test results are in accordance with the actual accident situation, and prove the correctness of the simulation method. This analysis method used for ground resonance simulation test can give out the results according with real helicopter engineering tests.

A fatigue monitoring system based on time-domain and frequency-domain analysis of pulse data

NASA Astrophysics Data System (ADS)

Shen, Jiaai

2018-04-01

Fatigue is almost a problem that everyone would face, and a psychosis that everyone hates. If we can test people's fatigue condition and remind them of the tiredness, dangers in life, for instance, traffic accidents and sudden death will be effectively reduced, people's fatigued operations will be avoided. And people can be assisted to have access to their own and others' physical condition in time to alternate work with rest. The article develops a wearable bracelet based on FFT Pulse Frequency Spectrum Analysis and IBI's standard deviation and range calculation, according to people's heart rate (BPM) and inter-beat interval (IBI) while being tired and conscious. The hardware part is based on Arduino, pulse rate sensor, and Bluetooth module, and the software part is relied on network micro database and APP. By doing sample experiment to get more accurate standard value to judge tiredness, we prove that we can judge people's fatigue condition based on heart rate (BPM) and inter-beat interval (IBI).

Urinary incontinence self-report questions: reproducibility and agreement with bladder diary.

PubMed

Bradley, Catherine S; Brown, Jeanette S; Van Den Eeden, Stephen K; Schembri, Michael; Ragins, Arona; Thom, David H

2011-12-01

This study aims to measure self-report urinary incontinence questions' reproducibility and agreement with bladder diary. Data were analyzed from the Reproductive Risk of Incontinence Study at Kaiser. Participating women reporting at least weekly incontinence completed self-report incontinence questions and a 7-day bladder diary. Self-report question reproducibility was assessed and agreement between self-reported and diary-recorded voiding and incontinence frequency was measured. Test characteristics and area under the curve were calculated for self-reported incontinence types using diary as the gold standard. Five hundred ninety-one women were included and 425 completed a diary. The self-report questions had moderate reproducibility and self-reported and diary-recorded incontinence and voiding frequencies had moderate to good agreement. Self-reported incontinence types identified stress and urgency incontinence more accurately than mixed incontinence. Self-report incontinence questions have moderate reproducibility and agreement with diary, and considering their minimal burden, are acceptable research tools in epidemiologic studies.

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.

Characterization of condenser microphones under different environmental conditions for accurate speed of sound measurements with acoustic resonators.

PubMed

Guianvarc'h, Cécile; Gavioso, Roberto M; Benedetto, Giuliana; Pitre, Laurent; Bruneau, Michel

2009-07-01

Condenser microphones are more commonly used and have been extensively modeled and characterized in air at ambient temperature and static pressure. However, several applications of interest for metrology and physical acoustics require to use these transducers in significantly different environmental conditions. Particularly, the extremely accurate determination of the speed of sound in monoatomic gases, which is pursued for a determination of the Boltzmann constant k by an acoustic method, entails the use of condenser microphones mounted within a spherical cavity, over a wide range of static pressures, at the temperature of the triple point of water (273.16 K). To further increase the accuracy achievable in this application, the microphone frequency response and its acoustic input impedance need to be precisely determined over the same static pressure and temperature range. Few previous works examined the influence of static pressure, temperature, and gas composition on the microphone's sensitivity. In this work, the results of relative calibrations of 1/4 in. condenser microphones obtained using an electrostatic actuator technique are presented. The calibrations are performed in pure helium and argon gas at temperatures near 273 K and in the pressure range between 10 and 600 kPa. These experimental results are compared with the predictions of a realistic model available in the literature, finding a remarkable good agreement. The model provides an estimate of the acoustic impedance of 1/4 in. condenser microphones as a function of frequency and static pressure and is used to calculate the corresponding frequency perturbations induced on the normal modes of a spherical cavity when this is filled with helium or argon gas.

Encoding of a spectrally-complex communication sound in the bullfrog's auditory nerve.

PubMed

Schwartz, J J; Simmons, A M

1990-02-01

1. A population study of eighth nerve responses in the bullfrog, Rana catesbeiana, was undertaken to analyze how the eighth nerve codes the complex spectral and temporal structure of the species-specific advertisement call over a biologically-realistic range of intensities. Synthetic advertisement calls were generated by Fourier synthesis and presented to individual eighth nerve fibers of anesthetized bullfrogs. Fiber responses were analyzed by calculating rate responses based on post-stimulus-time (PST) histograms and temporal responses based on Fourier transforms of period histograms. 2. At stimulus intensities of 70 and 80 dB SPL, normalized rate responses provide a fairly good representation of the complex spectral structure of the stimulus, particularly in the low- and mid-frequency range. At higher intensities, rate responses saturate, and very little of the spectral structure of the complex stimulus can be seen in the profile of rate responses of the population. 3. Both AP and BP fibers phase-lock strongly to the fundamental (100 Hz) of the complex stimulus. These effects are relatively resistant to changes in stimulus intensity. Only a small number of fibers synchronize to the low-frequency spectral energy in the stimulus. The underlying spectral complexity of the stimulus is not accurately reflected in the timing of fiber firing, presumably because firing is 'captured' by the fundamental frequency. 4. Plots of average localized synchronized rate (ALSR), which combine both spectral and temporal information, show a similar, low-pass shape at all stimulus intensities. ALSR plots do not generally provide an accurate representation of the structure of the advertisement call. 5. The data suggest that anuran peripheral auditory fibers may be particularly sensitive to the amplitude envelope of sounds.

Binding Energies of the Proton-Bound Amino Acid Dimers Gly·Gly, Ala·Ala, Gly·Ala, and Lys·Lys Measured by Blackbody Infrared Radiative Dissociation

PubMed Central

Price, William D.; Schnier, Paul D.

2005-01-01

Arrhenius activation energies in the zero-pressure limit for dissociation of gas-phase proton-bound homodimers of N,N-dimethylacetamide (N,N-DMA), glycine, alanine, and lysine and the heterodimer alanine·glycine were measured using blackbody infrared radiative dissociation (BIRD). In combination with master equation modeling of the kinetic data, binding energies of these dimers were determined. A value of 1.25 ± 0.05 eV is obtained for N,N-DMA and is in excellent agreement with that reported in the literature. The value obtained from the truncated Boltzmann model is significantly higher, indicating that the assumptions of this model do not apply to these ions. This is due to the competitive rates of photon emission and dissociation for these relatively large ions. The binding energies of the amino acid dimers are ~1.15 ± 0.05 eV and are indistinguishable despite the difference in their gas-phase basicity and structure. The threshold dissociation energies can be accurately modeled using a range of dissociation parameters and absorption/emission rates. However, the absolute values of the dissociation rates depend more strongly on the absorption/emission rates. For N,N-DMA and glycine, an accurate fit was obtained using frequencies and transition dipole moments calculated at the ab initio RHF/2-31G* and MP2/2-31G* level, respectively. In order to obtain a similar accuracy using values obtained from AM1 semiempirical calculations, it was necessary to multiply the transition dipole moments by a factor of 3. These results demonstrate that in combination with master equation modeling, BIRD can be used to obtain accurate threshold dissociation energies of relatively small ions of biological interest. PMID:17235378

The stability of H/V spectral ratios from noise measurements in Armutlu Peninsula (Turkey)

NASA Astrophysics Data System (ADS)

Livaoǧlu, Hamdullah; Irmak, T. Serkan; Caka, Deniz; Yavuz, Evrim; Lühr, B. G.; Woith, H.; Tunç, B.; Baris, S.

2016-04-01

The horizontal to vertical spectral ratio (H/V) method has been successfully using in order to estimate the fundamental resonance frequency of the sedimentary cover, its thickness and amplification factor since at least 3 decades. There are numerous studies have been carried out on the stability of the H/V spectral ratios. Almost all studies showed that fundamental frequency is stable even measurements are repeated at different times. From this point of view, the results will show us an approach whether the stations are suitable for accurate estimate of earthquake studies and engineering purposes or not. Also we want to see if any effects of the amplification factor changing on the seismograms for Armutlu Seismic Network (ARNET) even though seismic stations are established far away from cultural noise and located on hard rock sites. It has been selected one hour recorded data of all stations during the most stationary times. The amplification and resonant frequency variations of H/V ratio were calculated to investigate temporal stability in time. There is a total harmony in fundamental frequencies values and H/V spectral ratio values in time-lagged periods. Some stations shows secondary minor peaks in high frequency band due to a shallow formation effect or cultural noises around. In the east side of the area ILYS station shows amplitude peak in lower fundamental frequency band from expected. This could compose a high amplification in lower frequencies and so that yield less reliable results in local earthquakes studies. By the experimental results from ambient noise analysis, it could be worked up for relocation of one station.

Online tracking of instantaneous frequency and amplitude of dynamical system response

NASA Astrophysics Data System (ADS)

Frank Pai, P.

2010-05-01

This paper presents a sliding-window tracking (SWT) method for accurate tracking of the instantaneous frequency and amplitude of arbitrary dynamic response by processing only three (or more) most recent data points. Teager-Kaiser algorithm (TKA) is a well-known four-point method for online tracking of frequency and amplitude. Because finite difference is used in TKA, its accuracy is easily destroyed by measurement and/or signal-processing noise. Moreover, because TKA assumes the processed signal to be a pure harmonic, any moving average in the signal can destroy the accuracy of TKA. On the other hand, because SWT uses a constant and a pair of windowed regular harmonics to fit the data and estimate the instantaneous frequency and amplitude, the influence of any moving average is eliminated. Moreover, noise filtering is an implicit capability of SWT when more than three data points are used, and this capability increases with the number of processed data points. To compare the accuracy of SWT and TKA, Hilbert-Huang transform is used to extract accurate time-varying frequencies and amplitudes by processing the whole data set without assuming the signal to be harmonic. Frequency and amplitude trackings of different amplitude- and frequency-modulated signals, vibrato in music, and nonlinear stationary and non-stationary dynamic signals are studied. Results show that SWT is more accurate, robust, and versatile than TKA for online tracking of frequency and amplitude.

Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application

NASA Astrophysics Data System (ADS)

Schmitz, Matthias; Tavan, Paul

2004-12-01

Hybrid molecular dynamics (MD) simulations, which combine density functional theory (DFT) descriptions of a molecule with a molecular mechanics (MM) modeling of its solvent environment, have opened the way towards accurate computations of solvation effects in the vibrational spectra of molecules. Recently, Wheeler et al. [ChemPhysChem 4, 382 (2002)] have suggested to compute these spectra from DFT/MM-MD trajectories by diagonalizing the covariance matrix of atomic fluctuations. This so-called principal mode analysis (PMA) allegedly can replace the well-established approaches, which are based on Fourier transform methods or on conventional normal mode analyses. By scrutinizing and revising the PMA approach we identify five conditions, which must be guaranteed if PMA is supposed to render exact vibrational frequencies. Besides specific choices of (a) coordinates and (b) coordinate systems, these conditions cover (c) a harmonic intramolecular potential, (d) a complete thermal equilibrium within the molecule, and (e) a molecular Hamiltonian independent of time. However, the PMA conditions [(c)-(d)] and [(c)-(e)] are generally violated in gas phase DFT-MD and liquid phase DFT/MM-MD trajectories, respectively. Based on a series of simple analytical model calculations and on the analysis of MD trajectories calculated for the formaldehyde molecule in the gas phase (DFT) and in liquid water (DFT/MM) we show that in both phases the violation of condition (d) can cause huge errors in PMA frequency computations, whereas the inevitable violations of conditions (c) and (e), the latter being generic to the liquid phase, imply systematic and sizable underestimates of the vibrational frequencies by PMA. We demonstrate that the huge errors, which are caused by an incomplete thermal equilibrium violating (d), can be avoided if one introduces mode-specific temperatures Tj and calculates the frequencies from a "generalized virial" (GV) expression instead from PMA. Concerning ways to additionally remove the remaining errors, which GV still shares with PMA, we refer to Paper II of this work [M. Schmitz and P. Tavan, J. Chem. Phys. 121, 12247 (2004)].

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.

Vibrational and electronic spectroscopic studies of melatonin

NASA Astrophysics Data System (ADS)

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

2014-01-01

We report the infrared absorption and Raman spectra of melatonin recorded with 488 and 632.8 nm excitations in 3600-2700 and 1700-70 cm-1 regions. Further, we optimized molecular structure of the three conformers of melatonin within density functional theory calculations. Vibrational frequencies of all three conformers have also been calculated. Observed vibrational bands have been assigned to different vibrational motions of the molecules on the basis of potential energy distribution calculations and calculated vibrational frequencies. Observed band positions match well with the calculated values after scaling except Nsbnd H stretching mode frequencies. It is found that the observed and calculated frequencies mismatch of Nsbnd H stretching is due to intermolecular interactions between melatonin molecules.

Self-tuning method for monitoring the density of a gas vapor component using a tunable laser

DOEpatents

Hagans, Karla; Berzins, Leon; Galkowski, Joseph; Seng, Rita

1996-01-01

The present invention relates to a vapor density monitor and laser atomic absorption spectroscopy method for highly accurate, continuous monitoring of vapor densities, composition, flow velocity, internal and kinetic temperatures and constituent distributions. The vapor density monitor employs a diode laser, preferably of an external cavity design. By using a diode laser, the vapor density monitor is significantly less expensive and more reliable than prior art vapor density monitoring devices. In addition, the compact size of diode lasers enables the vapor density monitor to be portable. According to the method of the present invention, the density of a component of a gas vapor is calculated by tuning the diode laser to a frequency at which the amount of light absorbed by the component is at a minimum or a maximum within about 50 MHz of that frequency. Laser light from the diode laser is then transmitted at the determined frequency across a predetermined pathlength of the gas vapor. By comparing the amount of light transmitted by the diode laser to the amount of light transmitted after the laser light passes through the gas vapor, the density of the component can be determined using Beer's law.

Self-tuning method for monitoring the density of a gas vapor component using a tunable laser

DOEpatents

Hagans, K.; Berzins, L.; Galkowski, J.; Seng, R.

1996-08-27

The present invention relates to a vapor density monitor and laser atomic absorption spectroscopy method for highly accurate, continuous monitoring of vapor densities, composition, flow velocity, internal and kinetic temperatures and constituent distributions. The vapor density monitor employs a diode laser, preferably of an external cavity design. By using a diode laser, the vapor density monitor is significantly less expensive and more reliable than prior art vapor density monitoring devices. In addition, the compact size of diode lasers enables the vapor density monitor to be portable. According to the method of the present invention, the density of a component of a gas vapor is calculated by tuning the diode laser to a frequency at which the amount of light absorbed by the component is at a minimum or a maximum within about 50 MHz of that frequency. Laser light from the diode laser is then transmitted at the determined frequency across a predetermined pathlength of the gas vapor. By comparing the amount of light transmitted by the diode laser to the amount of light transmitted after the laser light passes through the gas vapor, the density of the component can be determined using Beer`s law. 6 figs.

Computationally Efficient Radio Frequency Source Localization for Radio Interferometric Arrays

NASA Astrophysics Data System (ADS)

Steeb, J.-W.; Davidson, David B.; Wijnholds, Stefan J.

2018-03-01

Radio frequency interference (RFI) is an ever-increasing problem for remote sensing and radio astronomy, with radio telescope arrays especially vulnerable to RFI. Localizing the RFI source is the first step to dealing with the culprit system. In this paper, a new localization algorithm for interferometric arrays with low array beam sidelobes is presented. The algorithm has been adapted to work both in the near field and far field (only the direction of arrival can be recovered when the source is in the far field). In the near field the computational complexity of the algorithm is linear with search grid size compared to cubic scaling of the state-of-the-art 3-D MUltiple SIgnal Classification (MUSIC) method. The new method is as accurate as 3-D MUSIC. The trade-off is that the proposed algorithm requires a once-off a priori calculation and storing of weighting matrices. The accuracy of the algorithm is validated using data generated by low-frequency array while a hexacopter was flying around it and broadcasting a continuous-wave signal. For the flight, the mean distance between the differential GPS positions and the corresponding estimated positions of the hexacopter is 2 m at a wavelength of 6.7 m.

Stability Estimation of ABWR on the Basis of Noise Analysis

NASA Astrophysics Data System (ADS)

Furuya, Masahiro; Fukahori, Takanori; Mizokami, Shinya; Yokoya, Jun

In order to investigate the stability of a nuclear reactor core with an oxide mixture of uranium and plutonium (MOX) fuel installed, channel stability and regional stability tests were conducted with the SIRIUS-F facility. The SIRIUS-F facility was designed and constructed to provide a highly accurate simulation of thermal-hydraulic (channel) instabilities and coupled thermalhydraulics-neutronics instabilities of the Advanced Boiling Water Reactors (ABWRs). A real-time simulation was performed by modal point kinetics of reactor neutronics and fuel-rod thermal conduction on the basis of a measured void fraction in a reactor core section of the facility. A time series analysis was performed to calculate decay ratio and resonance frequency from a dominant pole of a transfer function by applying auto regressive (AR) methods to the time-series of the core inlet flow rate. Experiments were conducted with the SIRIUS-F facility, which simulates ABWR with MOX fuel installed. The variations in the decay ratio and resonance frequency among the five common AR methods are within 0.03 and 0.01 Hz, respectively. In this system, the appropriate decay ratio and resonance frequency can be estimated on the basis of the Yule-Walker method with the model order of 30.

Noninvasive electrical impedance sensor for in vivo tissue discrimination at radio frequencies.

PubMed

Dai, Yu; Du, Jun; Yang, Qing; Zhang, Jianxun

2014-09-01

Compared to traditional open surgery, minimally invasive surgery (MIS) allows for a more rapid and less painful recovery. However, the lack of significant haptic feedback in MIS can make tissue discrimination difficult. This paper tests a noninvasive electrical impedance sensor for in vivo discrimination of tissue types in MIS. The sensor consists of two stainless steel spherical electrodes used to measure the impedance spectra over the frequency range of 200 kHz to 5 MHz. The sensor helps ensure free movement on an organ surface and prevents soft tissues from being injured during impedance measurement. Since the recorded electrical impedance is correlated with the force pressed on the electrode and the mechanical property of the tissue, the electrode-tissue contact impedance is calculated theoretically. We show that the standard deviation of the impedance ratio at each frequency point is sufficient to distinguish different tissue types. Both in vitro experiment in a pig kidney and in vivo experiment in rabbit organs were performed to demonstrate the feasibility of the electrical impedance sensor. The experimental results indicated that the sensor, used with the proposed data-processing method, provides accurate and reliable biological tissue discrimination. © 2014 Wiley Periodicals, Inc.

A study of the structure of the ν1(HF) absorption band of the СH3СN…HF complex

NASA Astrophysics Data System (ADS)

Gromova, E. I.; Glazachev, E. V.; Bulychev, V. P.; Koshevarnikov, A. M.; Tokhadze, K. G.

2015-09-01

The ν1(HF) absorption band shape of the CH3CN…HF complex is studied in the gas phase at a temperature of 293 K. The spectra of gas mixtures CH3CN/HF are recorded in the region of 4000-3400 cm-1 at a resolution from 0.1 to 0.005 cm-1 with a Bruker IFS-120 HR vacuum Fourier spectrometer in a cell 10 cm in length with wedge-shaped sapphire windows. The procedure used to separate the residual water absorption allows more than ten fine-structure bands to be recorded on the low-frequency wing of the ν1(HF) band. It is shown that the fine structure of the band is formed primarily due to hot transitions from excited states of the low-frequency ν7 librational vibration. Geometrical parameters of the equilibrium nuclear configuration, the binding energy, and the dipole moment of the complex are determined from a sufficiently accurate quantum-chemical calculation. The frequencies and intensities for a number of spectral transitions of this complex are obtained in the harmonic approximation and from variational solutions of anharmonic vibrational problems.

Power system frequency estimation based on an orthogonal decomposition method

NASA Astrophysics Data System (ADS)

Lee, Chih-Hung; Tsai, Men-Shen

2018-06-01

In recent years, several frequency estimation techniques have been proposed by which to estimate the frequency variations in power systems. In order to properly identify power quality issues under asynchronously-sampled signals that are contaminated with noise, flicker, and harmonic and inter-harmonic components, a good frequency estimator that is able to estimate the frequency as well as the rate of frequency changes precisely is needed. However, accurately estimating the fundamental frequency becomes a very difficult task without a priori information about the sampling frequency. In this paper, a better frequency evaluation scheme for power systems is proposed. This method employs a reconstruction technique in combination with orthogonal filters, which may maintain the required frequency characteristics of the orthogonal filters and improve the overall efficiency of power system monitoring through two-stage sliding discrete Fourier transforms. The results showed that this method can accurately estimate the power system frequency under different conditions, including asynchronously sampled signals contaminated by noise, flicker, and harmonic and inter-harmonic components. The proposed approach also provides high computational efficiency.

Spectroscopic and Quantum Mechanical Calculation Study of the Effect of Isotopic Substitution on NIR Spectra of Methanol.

PubMed

Grabska, Justyna; Czarnecki, Mirosław A; Beć, Krzysztof B; Ozaki, Yukihiro

2017-10-19

In this work, we studied methanol and its deuterated derivatives (CH 3 OH, CH 3 OD, CD 3 OH, CD 3 OD) by NIR spectroscopy and anharmonic quantum chemical calculations. Vibrational bands corresponding to up to three quanta transitions (first and second overtones, binary and ternary combination modes) were predicted by the use of the VPT2 route. The accuracy of prediction of NIR modes was evaluated through density functional theory (DFT) with selected density functionals and basis sets. On the basis of the theoretical NIR spectra, detailed band assignments for all studied molecules were proposed. It was found that the pattern of bands in NIR spectra of deuterated methanols can be used for identification of isotopically equalized forms. Calculations of NIR spectra of all possible forms of CXXXOX (X = H, D) molecules demonstrated that the isotopic contamination can be identified due to a coexistence of bands specific to OH and OD groups. Also, bands from partially deuterated methyl groups can be distinguished in NIR spectra. Since the VPT2 framework is known to be sensitive to inaccuracy in the case of highly anharmonic modes, we obtained an independent insight by numerical solving of the time-independent Schrödinger equation corresponding to the O-X stretching mode scanned within -0.4 to 2.0 Å over a dense grid of 0.005 Å. This way the energies of vibrational levels of the CX1X2X3OX4 (X = H, D) isotopomers and the corresponding transition frequencies were obtained with high accuracy (<0.1 cm -1 ). The change in normal coordinate influences the reduced mass of the oscillator and thus its frequency. Our results lead to a conclusion that the effect of deuterization of the methyl group introduces a very specific and consistent frequency shift of the first overtone of the O-X stretching mode depending on the substitution of X1, X2, or X3 positions (<2 cm -1 ). However, the pattern of this shift is not reproduced accurately and is also largely overestimated by VPT2 calculations.

Theoretical spectroscopic characterization at low temperatures of detectable sulfur-organic compounds: Ethyl mercaptan and dimethyl sulfide

NASA Astrophysics Data System (ADS)

Senent, M. L.; Puzzarini, C.; Domínguez-Gómez, R.; Carvajal, M.; Hochlaf, M.

2014-03-01

Highly correlated ab initio methods are used for the spectroscopic characterization of ethyl mercaptan (CH3CH232SH, ETSH) and dimethyl sulfide (CH332SCH3, DMS), considering them on the vibrational ground and excited torsional states. Since both molecules show non-rigid properties, torsional energy barriers and splittings are provided. Equilibrium geometries and the corresponding rotational constants are calculated by means of a composite scheme based on CCSD(T) calculations that accounts for the extrapolation to the complete basis set limit and core-correlation effects. The ground and excited states rotational constants are then determined using vibrational corrections obtained from CCSD/cc-pVTZ force-field calculations, which are also employed to determine anharmonic frequencies for all vibrational modes. CCSD(T) and CCSD force fields are employed to predict quartic and sextic centrifugal-distortion constants, respectively. Equilibrium rotational constants are also calculated using CCSD(T)-F12. The full-dimensional anharmonic analysis does not predict displacements of the lowest torsional excited states due to Fermi resonances with the remaining vibrational modes. Thus, very accurate torsional transitions are calculated by solving variationally two-dimensional Hamiltonians depending on the CH3 and SH torsional coordinates of ethyl mercaptan or on the two methyl groups torsions of dimethyl-sulfide. For this purpose, vibrationally corrected potential energy surfaces are computed at the CCSD(T)/aug-cc-pVTZ level of theory. For ethyl mercaptan, calculations show large differences between the gauche (g) and trans (t) conformer spectral features. Interactions between rotating groups are responsible for the displacements of the g-bands with respect to the t-bands that cannot therefore be described with one-dimensional models. For DMS, the CCSD(T) potential energy surface has been semi-empirically adjusted to reproduce experimental data. New assignments are suggested for the methyl torsion bands of ETSH and a reassignment is proposed for the infrared bands of DMS (0 3 → 0 4 and 1 0 → 1 1). Our accurate spectroscopic data should be useful for the analysis of the microwave and far infrared spectra of ETSH and DMS recorded, at low temperatures, either in laboratory or in the interstellar medium.

Determination of accurate 1H positions of an alanine tripeptide with anti-parallel and parallel β-sheet structures by high resolution 1H solid state NMR and GIPAW chemical shift calculation.

PubMed

Yazawa, Koji; Suzuki, Furitsu; Nishiyama, Yusuke; Ohata, Takuya; Aoki, Akihiro; Nishimura, Katsuyuki; Kaji, Hironori; Shimizu, Tadashi; Asakura, Tetsuo

2012-11-25

The accurate (1)H positions of alanine tripeptide, A(3), with anti-parallel and parallel β-sheet structures could be determined by highly resolved (1)H DQMAS solid-state NMR spectra and (1)H chemical shift calculation with gauge-including projector augmented wave calculations.

Accurate calculation of multispar cantilever and semicantilever wings with parallel webs under direct and indirect loading

NASA Technical Reports Server (NTRS)

Sanger, Eugen

1932-01-01

In the present report the computation is actually carried through for the case of parallel spars of equal resistance in bending without direct loading, including plotting of the influence lines; for other cases the method of calculation is explained. The development of large size airplanes can be speeded up by accurate methods of calculation such as this.

The diagnostic accuracy of multi-frequency bioelectrical impedance analysis in diagnosing dehydration after stroke.

PubMed

Kafri, Mohannad W; Myint, Phyo Kway; Doherty, Danielle; Wilson, Alexander Hugh; Potter, John F; Hooper, Lee

2013-07-10

Non-invasive methods for detecting water-loss dehydration following acute stroke would be clinically useful. We evaluated the diagnostic accuracy of multi-frequency bioelectrical impedance analysis (MF-BIA) against reference standards serum osmolality and osmolarity. Patients admitted to an acute stroke unit were recruited. Blood samples for electrolytes and osmolality were taken within 20 minutes of MF-BIA. Total body water (TBW%), intracellular (ICW%) and extracellular water (ECW%), as percentages of total body weight, were calculated by MF-BIA equipment and from impedance measures using published equations for older people. These were compared to hydration status (based on serum osmolality and calculated osmolarity). The most promising Receiver Operating Characteristics curves were plotted. 27 stroke patients were recruited (mean age 71.3, SD10.7). Only a TBW% cut-off at 46% was consistent with current dehydration (serum osmolality >300 mOsm/kg) and TBW% at 47% impending dehydration (calculated osmolarity ≥295-300 mOsm/L) with sensitivity and specificity both >60%. Even here diagnostic accuracy of MF-BIA was poor, a third of those with dehydration were wrongly classified as hydrated and a third classified as dehydrated were well hydrated. Secondary analyses assessing diagnostic accuracy of TBW% for men and women separately, and using TBW as a percentage of lean body mass showed some promise, but did not provide diagnostically accurate measures across the population. MF-BIA appears ineffective at diagnosing water-loss dehydration after stroke and cannot be recommended as a test for dehydration, but separating assessment by sex, and using TBW as a percentage of lean body weight may warrant further investigation.

Modal Damping Ratio and Optimal Elastic Moduli of Human Body Segments for Anthropometric Vibratory Model of Standing Subjects.

PubMed

Gupta, Manoj; Gupta, T C

2017-10-01

The present study aims to accurately estimate inertial, physical, and dynamic parameters of human body vibratory model consistent with physical structure of the human body that also replicates its dynamic response. A 13 degree-of-freedom (DOF) lumped parameter model for standing person subjected to support excitation is established. Model parameters are determined from anthropometric measurements, uniform mass density, elastic modulus of individual body segments, and modal damping ratios. Elastic moduli of ellipsoidal body segments are initially estimated by comparing stiffness of spring elements, calculated from a detailed scheme, and values available in literature for same. These values are further optimized by minimizing difference between theoretically calculated platform-to-head transmissibility ratio (TR) and experimental measurements. Modal damping ratios are estimated from experimental transmissibility response using two dominant peaks in the frequency range of 0-25 Hz. From comparison between dynamic response determined form modal analysis and experimental results, a set of elastic moduli for different segments of human body and a novel scheme to determine modal damping ratios from TR plots, are established. Acceptable match between transmissibility values calculated from the vibratory model and experimental measurements for 50th percentile U.S. male, except at very low frequencies, establishes the human body model developed. Also, reasonable agreement obtained between theoretical response curve and experimental response envelop for average Indian male, affirms the technique used for constructing vibratory model of a standing person. Present work attempts to develop effective technique for constructing subject specific damped vibratory model based on its physical measurements.

An effective method to accurately calculate the phase space factors for β - β - decay

DOE Office of Scientific and Technical Information (OSTI.GOV)

Neacsu, Andrei; Horoi, Mihai

2016-01-01

Accurate calculations of the electron phase space factors are necessary for reliable predictions of double-beta decay rates and for the analysis of the associated electron angular and energy distributions. Here, we present an effective method to calculate these phase space factors that takes into account the distorted Coulomb field of the daughter nucleus, yet it allows one to easily calculate the phase space factors with good accuracy relative to the most exact methods available in the recent literature.

Determining the accuracy of maximum likelihood parameter estimates with colored residuals

NASA Technical Reports Server (NTRS)

Morelli, Eugene A.; Klein, Vladislav

1994-01-01

An important part of building high fidelity mathematical models based on measured data is calculating the accuracy associated with statistical estimates of the model parameters. Indeed, without some idea of the accuracy of parameter estimates, the estimates themselves have limited value. In this work, an expression based on theoretical analysis was developed to properly compute parameter accuracy measures for maximum likelihood estimates with colored residuals. This result is important because experience from the analysis of measured data reveals that the residuals from maximum likelihood estimation are almost always colored. The calculations involved can be appended to conventional maximum likelihood estimation algorithms. Simulated data runs were used to show that the parameter accuracy measures computed with this technique accurately reflect the quality of the parameter estimates from maximum likelihood estimation without the need for analysis of the output residuals in the frequency domain or heuristically determined multiplication factors. The result is general, although the application studied here is maximum likelihood estimation of aerodynamic model parameters from flight test data.

QuickPol: Fast calculation of effective beam matrices for CMB polarization

NASA Astrophysics Data System (ADS)

Hivon, Eric; Mottet, Sylvain; Ponthieu, Nicolas

2017-02-01

Current and planned observations of the cosmic microwave background (CMB) polarization anisotropies, with their ever increasing number of detectors, have reached a potential accuracy that requires a very demanding control of systematic effects. While some of these systematics can be reduced in the design of the instruments, others will have to be modeled and hopefully accounted for or corrected a posteriori. We propose QuickPol, a quick and accurate calculation of the full effective beam transfer function and of temperature to polarization leakage at the power spectra level, as induced by beam imperfections and mismatches between detector optical and electronic responses. All the observation details such as exact scanning strategy, imperfect polarization measurements, and flagged samples are accounted for. Our results are validated on Planck high frequency instrument (HFI) simulations. We show how the pipeline can be used to propagate instrumental uncertainties up to the final science products, and could be applied to experiments with rotating half-wave plates.

A Joint Method of Envelope Inversion Combined with Hybrid-domain Full Waveform Inversion

NASA Astrophysics Data System (ADS)

CUI, C.; Hou, W.

2017-12-01

Full waveform inversion (FWI) aims to construct high-precision subsurface models by fully using the information in seismic records, including amplitude, travel time, phase and so on. However, high non-linearity and the absence of low frequency information in seismic data lead to the well-known cycle skipping problem and make inversion easily fall into local minima. In addition, those 3D inversion methods that are based on acoustic approximation ignore the elastic effects in real seismic field, and make inversion harder. As a result, the accuracy of final inversion results highly relies on the quality of initial model. In order to improve stability and quality of inversion results, multi-scale inversion that reconstructs subsurface model from low to high frequency are applied. But, the absence of very low frequencies (< 3Hz) in field data is still bottleneck in the FWI. By extracting ultra low-frequency data from field data, envelope inversion is able to recover low wavenumber model with a demodulation operator (envelope operator), though the low frequency data does not really exist in field data. To improve the efficiency and viability of the inversion, in this study, we proposed a joint method of envelope inversion combined with hybrid-domain FWI. First, we developed 3D elastic envelope inversion, and the misfit function and the corresponding gradient operator were derived. Then we performed hybrid-domain FWI with envelope inversion result as initial model which provides low wavenumber component of model. Here, forward modeling is implemented in the time domain and inversion in the frequency domain. To accelerate the inversion, we adopt CPU/GPU heterogeneous computing techniques. There were two levels of parallelism. In the first level, the inversion tasks are decomposed and assigned to each computation node by shot number. In the second level, GPU multithreaded programming is used for the computation tasks in each node, including forward modeling, envelope extraction, DFT (discrete Fourier transform) calculation and gradients calculation. Numerical tests demonstrated that the combined envelope inversion + hybrid-domain FWI could obtain much faithful and accurate result than conventional hybrid-domain FWI. The CPU/GPU heterogeneous parallel computation could improve the performance speed.

Ancestral sequence reconstruction in primate mitochondrial DNA: compositional bias and effect on functional inference.

PubMed

Krishnan, Neeraja M; Seligmann, Hervé; Stewart, Caro-Beth; De Koning, A P Jason; Pollock, David D

2004-10-01

Reconstruction of ancestral DNA and amino acid sequences is an important means of inferring information about past evolutionary events. Such reconstructions suggest changes in molecular function and evolutionary processes over the course of evolution and are used to infer adaptation and convergence. Maximum likelihood (ML) is generally thought to provide relatively accurate reconstructed sequences compared to parsimony, but both methods lead to the inference of multiple directional changes in nucleotide frequencies in primate mitochondrial DNA (mtDNA). To better understand this surprising result, as well as to better understand how parsimony and ML differ, we constructed a series of computationally simple "conditional pathway" methods that differed in the number of substitutions allowed per site along each branch, and we also evaluated the entire Bayesian posterior frequency distribution of reconstructed ancestral states. We analyzed primate mitochondrial cytochrome b (Cyt-b) and cytochrome oxidase subunit I (COI) genes and found that ML reconstructs ancestral frequencies that are often more different from tip sequences than are parsimony reconstructions. In contrast, frequency reconstructions based on the posterior ensemble more closely resemble extant nucleotide frequencies. Simulations indicate that these differences in ancestral sequence inference are probably due to deterministic bias caused by high uncertainty in the optimization-based ancestral reconstruction methods (parsimony, ML, Bayesian maximum a posteriori). In contrast, ancestral nucleotide frequencies based on an average of the Bayesian set of credible ancestral sequences are much less biased. The methods involving simpler conditional pathway calculations have slightly reduced likelihood values compared to full likelihood calculations, but they can provide fairly unbiased nucleotide reconstructions and may be useful in more complex phylogenetic analyses than considered here due to their speed and flexibility. To determine whether biased reconstructions using optimization methods might affect inferences of functional properties, ancestral primate mitochondrial tRNA sequences were inferred and helix-forming propensities for conserved pairs were evaluated in silico. For ambiguously reconstructed nucleotides at sites with high base composition variability, ancestral tRNA sequences from Bayesian analyses were more compatible with canonical base pairing than were those inferred by other methods. Thus, nucleotide bias in reconstructed sequences apparently can lead to serious bias and inaccuracies in functional predictions.

An accurate model for predicting high frequency noise of nanoscale NMOS SOI transistors

NASA Astrophysics Data System (ADS)

Shen, Yanfei; Cui, Jie; Mohammadi, Saeed

2017-05-01

A nonlinear and scalable model suitable for predicting high frequency noise of N-type Metal Oxide Semiconductor (NMOS) transistors is presented. The model is developed for a commercial 45 nm CMOS SOI technology and its accuracy is validated through comparison with measured performance of a microwave low noise amplifier. The model employs the virtual source nonlinear core and adds parasitic elements to accurately simulate the RF behavior of multi-finger NMOS transistors up to 40 GHz. For the first time, the traditional long-channel thermal noise model is supplemented with an injection noise model to accurately represent the noise behavior of these short-channel transistors up to 26 GHz. The developed model is simple and easy to extract, yet very accurate.

Accurate frequency and time dissemination in the optical domain

NASA Astrophysics Data System (ADS)

Khabarova, K. Yu; Kalganova, E. S.; Kolachevsky, N. N.

2018-02-01

The development of the optical frequency comb technique has enabled a wide use of atomic optical clocks by allowing frequency conversion from the optical to the radio frequency range. Today, the fractional instability of such clocks has reached the record eighteen-digit level, two orders of magnitude better than for cesium fountains representing the primary frequency standard. This is paralleled by the development of techniques for transferring accurate time and optical frequency signals, including fiber links. With this technology, the fractional instability of transferred frequency can be lowered to below 10‑18 with an averaging time of 1000 s for a 1000 km optical link. At a distance of 500 km, a time signal uncertainty of 250 ps has been achieved. Optical links allow comparing optical clocks and creating a synchronized time and frequency standard network at a new level of precision. Prospects for solving new problems arise, including the determination of the gravitational potential, the measurement of the continental Sagnac effect, and precise tests of fundamental theories.

Elastic constants and dynamics in nematic liquid crystals

NASA Astrophysics Data System (ADS)

Humpert, Anja; Allen, Michael P.

2015-09-01

In this paper, we present molecular dynamics calculations of the Frank elastic constants, and associated time correlation functions, in nematic liquid crystals. We study two variants of the Gay-Berne potential, and use system sizes of half a million molecules, significantly larger than in previous studies of elastic behaviour. Equilibrium orientational fluctuations in reciprocal (k-) space were calculated, to determine the elastic constants by fitting at low |k|; our results indicate that small system size may be a source of inaccuracy in previous work. Furthermore, the dynamics of the Gay-Berne nematic were studied by calculating time correlation functions of components of the order tensor, together with associated components of the velocity field, for a set of wave vectors k. Confirming our earlier work, we found exponential decay for splay and twist correlations, and oscillatory exponential decay for the bend correlation. In this work, we confirm similar behaviour for the corresponding velocity components. In all cases, the decay rates, and oscillation frequencies, were found to be accurately proportional to k2 for small k, as predicted by the equations of nematodynamics. However, the observation of oscillatory bend fluctuations, and corresponding oscillatory shear flow decay, is in contradiction to the usual assumptions appearing in the literature, and in standard texts. We discuss the advantages and drawbacks of using large systems in these calculations.

Cross section and γ-ray spectra for U238(n,γ) measured with the DANCE detector array at the Los Alamos Neutron Science Center

NASA Astrophysics Data System (ADS)

Ullmann, J. L.; Kawano, T.; Bredeweg, T. A.; Couture, A.; Haight, R. C.; Jandel, M.; O'Donnell, J. M.; Rundberg, R. S.; Vieira, D. J.; Wilhelmy, J. B.; Becker, J. A.; Chyzh, A.; Wu, C. Y.; Baramsai, B.; Mitchell, G. E.; Krtička, M.

2014-03-01

Background: Accurate knowledge of the U238(n,γ) cross section is important for developing theoretical nuclear reaction models and for applications. However, capture cross sections are difficult to calculate accurately and often must be measured. Purpose: We seek to confirm previous measurements and test cross-section calculations with an emphasis on the unresolved resonance region from 1 to 500 keV. Method: Cross sections were measured from 10 eV to 500 keV using the DANCE detector array at the LANSCE spallation neutron source. The measurements used a thin target, 48 mg/cm2 of depleted uranium. Gamma cascade spectra were also measured to provide an additional constraint on calculations. The data are compared to cross-section calculations using the code CoH3 and cascade spectra calculations made using the code dicebox. Results: This new cross-section measurement confirms the previous data. The measured gamma-ray spectra suggest the need for additional low-lying dipole strength in the radiative strength function. New Hauser-Feshbach calculations including this strength accurately predict the capture cross section without renormalization. Conclusions: The present cross-section data confirm previous measurements. Including additional low-lying dipole strength in the radiative strength function may lead to more accurate cross-section calculations in nuclei where <Γγ> has not been measured.

Modeling of atomic systems for atomic clocks and quantum information

NASA Astrophysics Data System (ADS)

Arora, Bindiya

This dissertation reports the modeling of atomic systems for atomic clocks and quantum information. This work is motivated by the prospects of optical frequency standards with trapped ions and the quantum computation proposals with neutral atoms in optical lattices. Extensive calculations of the electric-dipole matrix elements in monovalent atoms are conducted using the relativistic all-order method. This approach is a linearized version of the coupled-cluster method, which sums infinite sets of many-body perturbation theory terms. All allowed transitions between the lowest ns, np1/2, np 3/2 states and a large number of excited states of alkali-metal atoms are evaluated using the all-order method. For Ca+ ion, additional allowed transitions between nd5/2, np 3/2, nf5/2, nf 7/2 states and a large number of excited states are evaluated. We combine D1 lines measurements by Miller et al. [18] with our all-order calculations to determine the values of the electric-dipole matrix elements for the 4pj - 3d j' transitions in K and for the 5pj - 4dj' transitions in Rb to high precision. The resulting electric-dipole matrix elements are used for the high-precision calculation of frequency-dependent polarizabilities of ground state of alkali atoms. Our values of static polarizabilities are found to be in excellent agreement with available experiments. Calculations were done for the wavelength in the range 300--1600 nm, with particular attention to wavelengths of common infrared lasers. We parameterize our results so that they can be extended accurately to arbitrary wavelengths above 800 nm. Our data can be used to predict the oscillation frequencies of optically-trapped atoms, and particularly the ratios of frequencies of different species held in the same trap. We identify wavelengths at which two different alkali atoms have the same oscillation frequency. We present results of all-order calculations of static and frequency-dependent polarizabilities of excited np1/2 and np3/2 state in Na, K, Rb, and Cs atoms and evaluate the uncertainties of these values. Both scalar and tensor part of the p state polarizability were calculated. This made the calculations complicated owing to the contributions from p--d transitions. The static polarizability values are found to be in excellent agreement with previous experimental and theoretical results. We used our calculations to identify the "magic" wavelengths at which the ac polarizabilities of the alkali-metal atoms in the ground state are equal to the ac polarizabilities in the excited npj states facilitating state-insensitive cooling and trapping. We list the results for the np 1/2 and np3/2 states separately. Depending on the mj sub levels, the total polarizability of the np3/2 state was calculated either as the sum or as the difference of scalar and tensor contributions. We pointed out the complications involved in the magic wavelength calculations for the mj = +/-3/2 sub levels. We also study the magic wavelengths for transitions between particular np3/2 F'M' and nsFM hyperfine sub levels. We have proposed a scheme for state-insensitive trapping of neutral atoms by using two-color light at convenient wavelengths. In this scheme, we predict the values of trap and control wavelengths for which the 5s and 5p3/2 levels in Rb atom have same ac Stark shifts in the presence of two laser fields. We also list the trap and control wavelength combinations where one of the laser wavelengths is double the other. The results were listed at same and different trap and control laser intensities. This scheme allows to select convenient and easily available laser wavelength for experiments where it is essential to precisely localize and control neutral atoms with minimum decoherence. Motivated by the prospect of an optical frequency standard based on 43Ca+, we calculate the blackbody radiation (BBR) shift of the 4s1/2-3d5/2 clock transition of an optical frequency standard based on 43Ca+. We describe the study of the Rydberg-Rydberg interactions for quantum gates with neutral atoms and decoherence mechanisms in the Rydberg gate scheme. We have also studied the properties and decoherence processes of the Rydberg states as they are needed for the understanding of possible achievable gate fidelity. (Abstract shortened by UMI.)

Multiple-frequency continuous wave ultrasonic system for accurate distance measurement

NASA Astrophysics Data System (ADS)

Huang, C. F.; Young, M. S.; Li, Y. C.

1999-02-01

A highly accurate multiple-frequency continuous wave ultrasonic range-measuring system for use in air is described. The proposed system uses a method heretofore applied to radio frequency distance measurement but not to air-based ultrasonic systems. The method presented here is based upon the comparative phase shifts generated by three continuous ultrasonic waves of different but closely spaced frequencies. In the test embodiment to confirm concept feasibility, two low cost 40 kHz ultrasonic transducers are set face to face and used to transmit and receive ultrasound. Individual frequencies are transmitted serially, each generating its own phase shift. For any given frequency, the transmitter/receiver distance modulates the phase shift between the transmitted and received signals. Comparison of the phase shifts allows a highly accurate evaluation of target distance. A single-chip microcomputer-based multiple-frequency continuous wave generator and phase detector was designed to record and compute the phase shift information and the resulting distance, which is then sent to either a LCD or a PC. The PC is necessary only for calibration of the system, which can be run independently after calibration. Experiments were conducted to test the performance of the whole system. Experimentally, ranging accuracy was found to be within ±0.05 mm, with a range of over 1.5 m. The main advantages of this ultrasonic range measurement system are high resolution, low cost, narrow bandwidth requirements, and ease of implementation.

Improved Ecosystem Predictions of the California Current System via Accurate Light Calculations

DTIC Science & Technology

2011-09-30

System via Accurate Light Calculations Curtis D. Mobley Sequoia Scientific, Inc. 2700 Richards Road, Suite 107 Bellevue, WA 98005 phone: 425...7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Sequoia Scientific, Inc,2700 Richards Road, Suite 107,Bellevue,WA,98005 8. PERFORMING...EcoLight-S 1.0 Users’ Guide and Technical Documentation. Sequoia Scientific, Inc., Bellevue, WA, 38 pages. Mobley, C. D., 2011. Fast light calculations

Estimations of global warming potentials from computational chemistry calculations for CH(2)F(2) and other fluorinated methyl species verified by comparison to experiment.

PubMed

Blowers, Paul; Hollingshead, Kyle

2009-05-21

In this work, the global warming potential (GWP) of methylene fluoride (CH(2)F(2)), or HFC-32, is estimated through computational chemistry methods. We find our computational chemistry approach reproduces well all phenomena important for predicting global warming potentials. Geometries predicted using the B3LYP/6-311g** method were in good agreement with experiment, although some other computational methods performed slightly better. Frequencies needed for both partition function calculations in transition-state theory and infrared intensities needed for radiative forcing estimates agreed well with experiment compared to other computational methods. A modified CBS-RAD method used to obtain energies led to superior results to all other previous heat of reaction estimates and most barrier height calculations when the B3LYP/6-311g** optimized geometry was used as the base structure. Use of the small-curvature tunneling correction and a hindered rotor treatment where appropriate led to accurate reaction rate constants and radiative forcing estimates without requiring any experimental data. Atmospheric lifetimes from theory at 277 K were indistinguishable from experimental results, as were the final global warming potentials compared to experiment. This is the first time entirely computational methods have been applied to estimate a global warming potential for a chemical, and we have found the approach to be robust, inexpensive, and accurate compared to prior experimental results. This methodology was subsequently used to estimate GWPs for three additional species [methane (CH(4)); fluoromethane (CH(3)F), or HFC-41; and fluoroform (CHF(3)), or HFC-23], where estimations also compare favorably to experimental values.

Pressure broadening of the electric dipole and Raman lines of CO2 by argon: Stringent test of the classical impact theory at different temperatures on a benchmark system

NASA Astrophysics Data System (ADS)

Ivanov, Sergey V.; Buzykin, Oleg G.

2016-12-01

A classical approach is applied to calculate pressure broadening coefficients of CO2 vibration-rotational spectral lines perturbed by Ar. Three types of spectra are examined: electric dipole (infrared) absorption; isotropic and anisotropic Raman Q branches. Simple and explicit formulae of the classical impact theory are used along with exact 3D Hamilton equations for CO2-Ar molecular motion. The calculations utilize vibrationally independent most accurate ab initio potential energy surface (PES) of Hutson et al. expanded in Legendre polynomial series up to lmax = 24. New improved algorithm of classical rotational frequency selection is applied. The dependences of CO2 half-widths on rotational quantum number J up to J=100 are computed for the temperatures between 77 and 765 K and compared with available experimental data as well as with the results of fully quantum dynamical calculations performed on the same PES. To make the picture complete, the predictions of two independent variants of the semi-classical Robert-Bonamy formalism for dipole absorption lines are included. This method. however, has demonstrated poor accuracy almost for all temperatures. On the contrary, classical broadening coefficients are in excellent agreement both with measurements and with quantum results at all temperatures. The classical impact theory in its present variant is capable to produce quickly and accurately the pressure broadening coefficients of spectral lines of linear molecules for any J value (including high Js) using full-dimensional ab initio - based PES in the cases where other computational methods are either extremely time consuming (like the quantum close coupling method) or give erroneous results (like semi-classical methods).

Anharmonic interatomic force constants and thermal conductivity from Grüneisen parameters: An application to graphene

NASA Astrophysics Data System (ADS)

Lee, Ching Hua; Gan, Chee Kwan

2017-07-01

Phonon-mediated thermal conductivity, which is of great technological relevance, arises due fundamentally to anharmonic scattering from interatomic potentials. Despite its prevalence, accurate first-principles calculations of thermal conductivity remain challenging, primarily due to the high computational cost of anharmonic interatomic force constant (IFC) calculations. Meanwhile, the related anharmonic phenomenon of thermal expansion is much more tractable, being computable from the Grüneisen parameters associated with phonon frequency shifts due to crystal deformations. In this work, we propose an approach for computing the largest cubic IFCs from the Grüneisen parameter data. This allows an approximate determination of the thermal conductivity via a much less expensive route. The key insight is that although the Grüneisen parameters cannot possibly contain all the information on the cubic IFCs, being derivable from spatially uniform deformations, they can still unambiguously and accurately determine the largest and most physically relevant ones. By fitting the anisotropic Grüneisen parameter data along judiciously designed deformations, we can deduce (i.e., reverse-engineer) the dominant cubic IFCs and estimate three-phonon scattering amplitudes. We illustrate our approach by explicitly computing the largest cubic IFCs and thermal conductivity of graphene, especially for its out-of-plane (flexural) modes that exhibit anomalously large anharmonic shifts and thermal conductivity contributions. Our calculations on graphene not only exhibit reasonable agreement with established density-functional theory results, but they also present a pedagogical opportunity for introducing an elegant analytic treatment of the Grüneisen parameters of generic two-band models. Our approach can be readily extended to more complicated crystalline materials with nontrivial anharmonic lattice effects.

Generating clock signals for a cycle accurate, cycle reproducible FPGA based hardware accelerator

DOEpatents

Asaad, Sameth W.; Kapur, Mohit

2016-01-05

A method, system and computer program product are disclosed for generating clock signals for a cycle accurate FPGA based hardware accelerator used to simulate operations of a device-under-test (DUT). In one embodiment, the DUT includes multiple device clocks generating multiple device clock signals at multiple frequencies and at a defined frequency ratio; and the FPG hardware accelerator includes multiple accelerator clocks generating multiple accelerator clock signals to operate the FPGA hardware accelerator to simulate the operations of the DUT. In one embodiment, operations of the DUT are mapped to the FPGA hardware accelerator, and the accelerator clock signals are generated at multiple frequencies and at the defined frequency ratio of the frequencies of the multiple device clocks, to maintain cycle accuracy between the DUT and the FPGA hardware accelerator. In an embodiment, the FPGA hardware accelerator may be used to control the frequencies of the multiple device clocks.

Modeling the directivity of parametric loudspeaker

NASA Astrophysics Data System (ADS)

Shi, Chuang; Gan, Woon-Seng

2012-09-01

The emerging applications of the parametric loudspeaker, such as 3D audio, demands accurate directivity control at the audible frequency (i.e. the difference frequency). Though the delay-and-sum beamforming has been proven adequate to adjust the steering angles of the parametric loudspeaker, accurate prediction of the mainlobe and sidelobes remains a challenging problem. It is mainly because of the approximations that are used to derive the directivity of the difference frequency from the directivity of the primary frequency, and the mismatches between the theoretical directivity and the measured directivity caused by system errors incurred at different stages of the implementation. In this paper, we propose a directivity model of the parametric loudspeaker. The directivity model consists of two tuning vectors corresponding to the spacing error and the weight error for the primary frequency. The directivity model adopts a modified form of the product directivity principle for the difference frequency to further improve the modeling accuracy.

Fourier functional analysis for unsteady aerodynamic modeling

NASA Technical Reports Server (NTRS)

Lan, C. Edward; Chin, Suei

1991-01-01

A method based on Fourier analysis is developed to analyze the force and moment data obtained in large amplitude forced oscillation tests at high angles of attack. The aerodynamic models for normal force, lift, drag, and pitching moment coefficients are built up from a set of aerodynamic responses to harmonic motions at different frequencies. Based on the aerodynamic models of harmonic data, the indicial responses are formed. The final expressions for the models involve time integrals of the indicial type advocated by Tobak and Schiff. Results from linear two- and three-dimensional unsteady aerodynamic theories as well as test data for a 70-degree delta wing are used to verify the models. It is shown that the present modeling method is accurate in producing the aerodynamic responses to harmonic motions and the ramp type motions. The model also produces correct trend for a 70-degree delta wing in harmonic motion with different mean angles-of-attack. However, the current model cannot be used to extrapolate data to higher angles-of-attack than that of the harmonic motions which form the aerodynamic model. For linear ramp motions, a special method is used to calculate the corresponding frequency and phase angle at a given time. The calculated results from modeling show a higher lift peak for linear ramp motion than for harmonic ramp motion. The current model also shows reasonably good results for the lift responses at different angles of attack.

Terahertz spectroscopy and solid-state density functional theory calculation of anthracene: Effect of dispersion force on the vibrational modes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Feng; Tominaga, Keisuke, E-mail: atmyh@ntu.edu.tw, E-mail: tominaga@kobe-u.ca.jp, E-mail: junichi.nishizawa@hanken.jp; Hayashi, Michitoshi, E-mail: atmyh@ntu.edu.tw, E-mail: tominaga@kobe-u.ca.jp, E-mail: junichi.nishizawa@hanken.jp

2014-05-07

The phonon modes of molecular crystals in the terahertz frequency region often feature delicately coupled inter- and intra-molecular vibrations. Recent advances in density functional theory such as DFT-D{sup *} have enabled accurate frequency calculation. However, the nature of normal modes has not been quantitatively discussed against experimental criteria such as isotope shift (IS) and correlation field splitting (CFS). Here, we report an analytical mode-decoupling method that allows for the decomposition of a normal mode of interest into intermolecular translation, libration, and intramolecular vibrational motions. We show an application of this method using the crystalline anthracene system as an example. Themore » relationship between the experimentally obtained IS and the IS obtained by PBE-D{sup *} simulation indicates that two distinctive regions exist. Region I is associated with a pure intermolecular translation, whereas region II features coupled intramolecular vibrations that are further coupled by a weak intermolecular translation. We find that the PBE-D{sup *} data show excellent agreement with the experimental data in terms of IS and CFS in region II; however, PBE-D{sup *} produces significant deviations in IS in region I where strong coupling between inter- and intra-molecular vibrations contributes to normal modes. The result of this analysis is expected to facilitate future improvement of DFT-D{sup *}.« less

Enroute NASA/FAA low-frequency propfan test in Alabama (October 1987): A versatile atmospheric aircraft long-range noise prediction system

NASA Astrophysics Data System (ADS)

Tsouka, Despina G.

In order to obtain a flight-to-static noise prediction of an advanced Turboprop (propfan) Aircraft, FAA went on an elaboration of the data that were measured during a full scale measuring program that was conducted by NASA and FAA/DOT/TSC on October 1987 in Alabama. The elaboration process was based on aircraft simulation to a point source, on an atmospheric two dimensional noise model, on the American National Standard algorithm for the calculation of atmospheric absortion, and on the DOT/TSC convention for ground reflection effects. Using the data of the Alabama measurements, the present paper examines the development of a generalized, flexible and more accurate process for the evaluation of the static and flight low-frequency long-range noise data. This paper also examines the applicability of the assumptions made by the Integrated Noise Model about linear propagation, of the three dimensional Hamiltonian Rays Tracing model and of the Weyl-Van der Pol model. The model proposes some assumptions in order to increase the calculations flexibility without significant loss of accuracy. In addition, it proposes the usage of the three dimensional Hamiltonian Rays Tracing model and the Weyl-Van der Pol model in order to increase the accuracy and to ensure the generalization of noise propagation prediction over grounds with variable impedance.

Experimental Study of the NaK 3(1)Pi State.

PubMed

Laub; Mazsa; Webb; La Civita J; Prodan; Jabbour; Namiotka; Huennekens

1999-02-01

We report the results of an optical-optical double resonance experiment to determine the NaK 3(1)Pi state potential energy curve. In the first step, a narrow band cw dye laser (PUMP) is tuned to line center of a particular 2(A)1Sigma+(v', J') <-- 1(X)1Sigma+(v", J") transition, and its frequency is then fixed. A second narrowband tunable cw Ti:Sapphirelaser (PROBE) is then scanned, while 3(1)Pi --> 1(X)1Sigma+ violet fluorescence is monitored. The Doppler-free signals accurately map the 3(1)Pi(v, J) ro-vibrational energy levels. These energy levels are then fit to a Dunham expansion to provide a set of molecular constants. The Dunham constants, in turn, are used to construct an RKR potential curve. Resolved 3(1)Pi(v, J) --> 1(X)1Sigma+(v", J") fluorescence scans are also recorded with both PUMP and PROBE laser frequencies fixed. Comparison between observed and calculated Franck-Condon factors is used to determine the absolute vibrational numbering of the 3(1)Pi state levels and to determine the variation of the 3(1)Pi --> 1(X)1Sigma+ transitiondipole moment with internuclear separation. The recent theoretical calculation of the NaK 3(1)Pi state potential reported by Magnier and Millié (1996, Phys. Rev. A 54, 204) is in excellent agreement with the present experimental RKR curve. Copyright 1999 Academic Press.

Experimental Study of the NaK 3 1Π State

NASA Astrophysics Data System (ADS)

Laub, E.; Mazsa, I.; Webb, S. C.; La Civita, J.; Prodan, I.; Jabbour, Z. J.; Namiotka, R. K.; Huennekens, J.

1999-02-01

We report the results of an optical-optical double resonance experiment to determine the NaK 31Π state potential energy curve. In the first step, a narrow band cw dye laser (PUMP) is tuned to line center of a particular 2(A)1Σ+(v‧,J‧) ← 1(X)1Σ+(v",J") transition, and its frequency is then fixed. A second narrowband tunable cw Ti:Sapphirelaser (PROBE) is then scanned, while 31Π → 1(X)1Σ+violet fluorescence is monitored. The Doppler-free signals accurately map the 31Π(v,J) ro-vibrational energy levels. These energy levels are then fit to a Dunham expansion to provide a set of molecular constants. The Dunham constants, in turn, are used to construct an RKR potential curve. Resolved 31Π(v,J) → 1(X)1Σ+(v",J") fluorescence scans are also recorded with both PUMP and PROBE laser frequencies fixed. Comparison between observed and calculated Franck-Condon factors is used to determine the absolute vibrational numbering of the 31Π state levels and to determine the variation of the 31Π → 1(X)1Σ+transitiondipole moment with internuclear separation. The recent theoretical calculation of the NaK 31Π state potential reported by Magnier and Millié (1996,Phys. Rev. A54, 204) is in excellent agreement with the present experimental RKR curve.

Feasibility of conductivity imaging using subject eddy currents induced by switching of MRI gradients.

PubMed

Oran, Omer Faruk; Ider, Yusuf Ziya

2017-05-01

To investigate the feasibility of low-frequency conductivity imaging based on measuring the magnetic field due to subject eddy currents induced by switching of MRI z-gradients. We developed a simulation model for calculating subject eddy currents and the magnetic fields they generate (subject eddy fields). The inverse problem of obtaining conductivity distribution from subject eddy fields was formulated as a convection-reaction partial differential equation. For measuring subject eddy fields, a modified spin-echo pulse sequence was used to determine the contribution of subject eddy fields to MR phase images. In the simulations, successful conductivity reconstructions were obtained by solving the derived convection-reaction equation, suggesting that the proposed reconstruction algorithm performs well under ideal conditions. However, the level of the calculated phase due to the subject eddy field in a representative object indicates that this phase is below the noise level and cannot be measured with an uncertainty sufficiently low for accurate conductivity reconstruction. Furthermore, some artifacts other than random noise were observed in the measured phases, which are discussed in relation to the effects of system imperfections during readout. Low-frequency conductivity imaging does not seem feasible using basic pulse sequences such as spin-echo on a clinical MRI scanner. Magn Reson Med 77:1926-1937, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

Frequency-domain optical absorption spectroscopy of finite tissue volumes using diffusion theory.

PubMed

Pogue, B W; Patterson, M S

1994-07-01

The goal of frequency-domain optical absorption spectroscopy is the non-invasive determination of the absorption coefficient of a specific tissue volume. Since this allows the concentration of endogenous and exogenous chromophores to be calculated, there is considerable potential for clinical application. The technique relies on the measurement of the phase and modulation of light, which is diffusely reflected or transmitted by the tissue when it is illuminated by an intensity-modulated source. A model of light propagation must then be used to deduce the absorption coefficient. For simplicity, it is usual to assume the tissue is either infinite in extent (for transmission measurements) or semi-infinite (for reflectance measurements). The goal of this paper is to examine the errors introduced by these assumptions when measurements are actually performed on finite volumes. Diffusion-theory calculations and experimental measurements were performed for slabs, cylinders and spheres with optical properties characteristic of soft tissues in the near infrared. The error in absorption coefficient is presented as a function of object size as a guideline to when the simple models may be used. For transmission measurements, the error is almost independent of the true absorption coefficient, which allows absolute changes in absorption to be measured accurately. The implications of these errors in absorption coefficient for two clinical problems--quantitation of an exogenous photosensitizer and measurement of haemoglobin oxygenation--are presented and discussed.

A study of the microstructure and optical properties of thin lead-dielectric cermet films. Ph.D. Thesis - Va. Polytechnic Inst. and State Univ.

NASA Technical Reports Server (NTRS)

Owen, R. B.

1972-01-01

A transmission electron microscopy study involving direct and replicating techniques is directed to a definition of the microstructure of radio frequency-sputtered, thin lead-dielectric cermet films. Once defined, this microstructure is used to obtain theoretical film refractive indices. The Maxwell Garnett theory provides a basis for the theoretical results. Measurements of film transmission and reflectivity are used to obtain rough experimental values for film refractive indices by the Tekucheva method. More exact values are obtained via ellipsometry. The rough Tekucheva values are used to determine the range over which computer calculations interpreting the ellipsometric results must be made. This technique yields accurate values for the film refractive indices.

Numerical integration for ab initio many-electron self energy calculations within the GW approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Fang, E-mail: fliu@lsec.cc.ac.cn; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in Green's function first, replaces the numerator of the integrand with a piecewise polynomial approximation, and performs principal value integration on subintervals analytically. We give the error bound of our numerical integration scheme and show by numerical examples that it is more reliable and accurate than the standard quadrature rules such as the composite trapezoidal rule. We also discuss the benefit ofmore » using different self energy expressions to perform the numerical convolution at different frequencies.« less

Confirmed assignments of isomeric dimethylbenzyl radicals generated by corona discharge.

PubMed

Yoon, Young Wook; Lee, Sang Kuk

2011-12-07

The controversial vibronic assignments of isomeric dimethylbenzyl radicals were clearly resolved by using different precursors. By employing corresponding dimethylbenzyl chlorides as precursors, we identified the origins of the vibronic bands of the dimethylbenzyl radicals generated by corona discharge of 1,2,4-trimethylbenzene. From the analysis of the spectra observed from the dimethylbenzyl chlorides in a corona excited supersonic expansion, we revised previous assignments of the 3,4-, 2,4-, and 2,5-dimethylbenzyl radicals. Spectroscopic data of electronic transition and vibrational mode frequencies in the ground electronic state of each isomer were accurately determined by comparing them with those obtained by an ab initio calculation and with the known vibrational data of 1,2,4-trimethylbenzene. © 2011 American Institute of Physics

[A new method of distinguishing weak and overlapping signals of proton magnetic resonance spectroscopy].

PubMed

Jiang, Gang; Quan, Hong; Wang, Cheng; Gong, Qiyong

2012-12-01

In this paper, a new method of combining translation invariant (TI) and wavelet-threshold (WT) algorithm to distinguish weak and overlapping signals of proton magnetic resonance spectroscopy (1H-MRS) is presented. First, the 1H-MRS spectrum signal is transformed into wavelet domain and then its wavelet coefficients are obtained. Then, the TI method and WT method are applied to detect the weak signals overlapped by the strong ones. Through the analysis of the simulation data, we can see that both frequency and amplitude information of small-signals can be obtained accurately by the algorithm, and through the combination with the method of signal fitting, quantitative calculation of the area under weak signals peaks can be realized.

Analytical coupled-wave model for photonic crystal surface-emitting quantum cascade lasers.

PubMed

Wang, Zhixin; Liang, Yong; Yin, Xuefan; Peng, Chao; Hu, Weiwei; Faist, Jérôme

2017-05-15

An analytical coupled-wave model is developed for surface-emitting photonic-crystal quantum cascade lasers (PhC-QCLs). This model provides an accurate and efficient analysis of full three-dimensional device structure with large-area cavity size. Various laser properties of interest including the band structure, mode frequency, cavity loss, mode intensity profile, and far field pattern (FFP), as well as their dependence on PhC structures and cavity size, are investigated. Comparison with numerical simulations confirms the accuracy and validity of our model. The calculated FFP and polarization profile well explain the previously reported experimental results. In particular, we reveal the possibility of switching the lasing modes and generating single-lobed FFP by properly tuning PhC structures.

Multiperiodic pulsations in the Be stars NW Serpentis and V1446 Aquilae

NASA Astrophysics Data System (ADS)

Gutiérrez-Soto, J.; Fabregat, J.; Suso, J.; Suárez, J. C.; Moya, A.; Garrido, R.; Hubert, A.-M.; Floquet, M.; Neiner, C.; Frémat, Y.

2007-09-01

Aims:We present accurate photometric time series of two Be stars: NW Ser and V1446 Aql. Both stars were observed at the Observatorio de Sierra Nevada (Granada) in July 2003 with an automatic four-channel Strömgren photometer. We also present a preliminary theoretical study showing that the periodic variations exhibited by these stars can be due to pulsation. Methods: An exhaustive Fourier analysis together with a least-square fitting has been carried out on the time series for all four Strömgren bands. Several independent frequencies and non-periodic trends explain most of the variance. A theoretical non-adiabatic code applied to stellar models for these stars shows that g-modes are unstable. Results: Both stars show rapid variations in amplitude, probably due to a beating phenomenon. Four significant frequencies have been detected for each star. Comparison of the observed amplitude ratios for each pulsational frequency with those calculated from theoretical pulsation codes allows us to estimate the pulsation modes associated with the different detected frequencies. NW Ser seems also to show unstable p-modes and thus could be one of the newly discovered β Cephei and SPB hybrid stars. Further spectroscopic observations are planned to study the stability of the detected frequencies. Tables A.1 and A.2 are only available in electronic form at the CDS via anonymous ftp to cdsarc.u-strasbg.fr(130.79.128.5) or via http://cdsweb.u-strasbg.fr/cgi-bin/qcat?J/A+A/472/565

Estimation of snow in extratropical cyclones from multiple frequency airborne radar observations. An Expectation-Maximization approach

NASA Astrophysics Data System (ADS)

Grecu, M.; Tian, L.; Heymsfield, G. M.

2017-12-01

A major challenge in deriving accurate estimates of physical properties of falling snow particles from single frequency space- or airborne radar observations is that snow particles exhibit a large variety of shapes and their electromagnetic scattering characteristics are highly dependent on these shapes. Triple frequency (Ku-Ka-W) radar observations are expected to facilitate the derivation of more accurate snow estimates because specific snow particle shapes tend to have specific signatures in the associated two-dimensional dual-reflectivity-ratio (DFR) space. However, the derivation of accurate snow estimates from triple frequency radar observations is by no means a trivial task. This is because the radar observations can be subject to non-negligible attenuation (especially at W-band when super-cooled water is present), which may significantly impact the interpretation of the information in the DFR space. Moreover, the electromagnetic scattering properties of snow particles are computationally expensive to derive, which makes the derivation of reliable parameterizations usable in estimation methodologies challenging. In this study, we formulate an two-step Expectation Maximization (EM) methodology to derive accurate snow estimates in Extratropical Cyclones (ECTs) from triple frequency airborne radar observations. The Expectation (E) step consists of a least-squares triple frequency estimation procedure applied with given assumptions regarding the relationships between the density of snow particles and their sizes, while the Maximization (M) step consists of the optimization of the assumptions used in step E. The electromagnetic scattering properties of snow particles are derived using the Rayleigh-Gans approximation. The methodology is applied to triple frequency radar observations collected during the Olympic Mountains Experiment (OLYMPEX). Results show that snowfall estimates above the freezing level in ETCs consistent with the triple frequency radar observations as well as with independent rainfall estimates below the freezing level may be derived using the EM methodology formulated in the study.

Reason and Condition for Mode Kissing in MASW Method

NASA Astrophysics Data System (ADS)

Gao, Lingli; Xia, Jianghai; Pan, Yudi; Xu, Yixian

2016-05-01

Identifying correct modes of surface waves and picking accurate phase velocities are critical for obtaining an accurate S-wave velocity in MASW method. In most cases, inversion is easily conducted by picking the dispersion curves corresponding to different surface-wave modes individually. Neighboring surface-wave modes, however, will nearly meet (kiss) at some frequencies for some models. Around the frequencies, they have very close roots and energy peak shifts from one mode to another. At current dispersion image resolution, it is difficult to distinguish different modes when mode-kissing occurs, which is commonly seen in near-surface earth models. It will cause mode misidentification, and as a result, lead to a larger overestimation of S-wave velocity and error on depth. We newly defined two mode types based on the characteristics of the vertical eigendisplacements calculated by generalized reflection and transmission coefficient method. Rayleigh-wave mode near the kissing points (osculation points) change its type, that is to say, one Rayleigh-wave mode will contain different mode types. This mode type conversion will cause the mode-kissing phenomenon in dispersion images. Numerical tests indicate that the mode-kissing phenomenon is model dependent and that the existence of strong S-wave velocity contrasts increases the possibility of mode-kissing. The real-world data shows mode misidentification caused by mode-kissing phenomenon will result in higher S-wave velocity of bedrock. It reminds us to pay attention to this phenomenon when some of the underground information is known.

Identification of a Novel BRCA1 Pathogenic Mutation in Korean Patients Following Reclassification of BRCA1 and BRCA2 Variants According to the ACMG Standards and Guidelines Using Relevant Ethnic Controls.

PubMed

Park, Ji Soo; Nam, Eun Ji; Park, Hyung Seok; Han, Jung Woo; Lee, Jung-Yun; Kim, Jieun; Kim, Tae Il; Lee, Seung-Tae

2017-10-01

Comparison of variant frequencies in the general population has become an essential part of the American College of Medical Genetics and Genomics (ACMG) standards and guidelines for interpreting sequence variants. We determined the optimal number of relevant ethnic controls that should be used to accurately calculate the odds ratio (OR) of genetic variants. Using the ACMG guidelines, we reclassified BRCA1 and BRCA2 mutations and variants of unknown significance in 745 Korean patients susceptible to hereditary breast and ovarian cancer compared with 1,314 Korean population controls. We observed that the ORs were falsely inflated when we analyzed several variants using non-Korean population data. Our simulation indicated that the number of controls needed for the lower limit of a 95% confidence interval to exceed 1.0 varied according to the frequency of the variant in each patient group, with more than 820 controls needed for a variant existing in 1% of cases. Using a sufficient number of relevant population data, we could efficiently classify variants and identified the BRCA1 p.Leu1780Pro mutation as a possible pathogenic founder mutation in Korean patients. Our study suggests that BRCA1 p.Leu1780Pro is a novel pathogenic mutation found in Korean patients. We also determined the optimal number of relevant ethnic controls needed for accurate variant classification according to the ACMG guidelines.

High resolution measurements supported by electronic structure calculations of two naphthalene derivatives: [1,5]- and [1,6]-naphthyridine--estimation of the zero point inertial defect for planar polycyclic aromatic compounds.

PubMed

Gruet, S; Goubet, M; Pirali, O

2014-06-21

Polycyclic aromatic hydrocarbons (PAHs) molecules are suspected to be present in the interstellar medium and to participate to the broad and unresolved emissions features, the so-called unidentified infrared bands. In the laboratory, very few studies report the rotationally resolved structure of such important class of molecules. In the present work, both experimental and theoretical approaches provide the first accurate determination of the rotational energy levels of two diazanaphthalene: [1,5]- and [1,6]-naphthyridine. [1,6]-naphthyridine has been studied at high resolution, in the microwave (MW) region using a Fourier transform microwave spectrometer and in the far-infrared (FIR) region using synchrotron-based Fourier transform spectroscopy. The very accurate set of ground state (GS) constants deduced from the analysis of the MW spectrum allowed the analysis of the most intense modes in the FIR (ν38-GS centered at about 483 cm(-1) and ν34-GS centered at about 842 cm(-1)). In contrast with [1,6]-naphthyridine, pure rotation spectroscopy of [1,5]-naphthyridine cannot be performed for symmetry reasons so the combined study of the two intense FIR modes (ν22-GS centered at about 166 cm(-1) and ν18-GS centered at about 818 cm(-1)) provided the GS and the excited states constants. Although the analysis of the very dense rotational patterns for such large molecules remains very challenging, relatively accurate anharmonic density functional theory calculations appeared as a highly relevant supporting tool to the analysis for both molecules. In addition, the good agreement between the experimental and calculated infrared spectrum shows that the present theoretical approach should provide useful data for the astrophysical models. Moreover, inertial defects calculated in the GS (ΔGS) of both molecules exhibit slightly negative values as previously observed for planar species of this molecular family. We adjusted the semi-empirical relations to estimate the zero-point inertial defect (Δ0) of polycyclic aromatic molecules and confirmed the contribution of low frequency out-of-plane vibrational modes to the GS inertial defects of PAHs, which is indeed a key parameter to validate the analysis of such large molecules.

ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H218O and H217O

NASA Astrophysics Data System (ADS)

Polyansky, Oleg L.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan; Yurchenko, Sergei N.; Ovsyannikov, Roman I.; Zobov, Nikolai F.

2017-04-01

Hot line lists for two isotopologues of water, H218O and H217O, are presented. The calculations employ newly constructed potential energy surfaces (PES), which take advantage of a novel method for using the large set of experimental energy levels for H216O to give high-quality predictions for H218O and H217O. This procedure greatly extends the energy range for which a PES can be accurately determined, allowing an accurate prediction of higher lying energy levels than are currently known from direct laboratory measurements. This PES is combined with a high-accuracy, ab initio dipole moment surface of water in the computation of all energy levels, transition frequencies and associated Einstein A coefficients for states with rotational excitation up to J = 50 and energies up to 30 000 cm-1. The resulting HotWat78 line lists complement the well-used BT2 H216O line list. Full line lists are made available online as Supporting Information and at www.exomol.com.

Water trimer torsional spectrum from accurate ab initio and semiempirical potentials

NASA Astrophysics Data System (ADS)

van der Avoird, Ad; Szalewicz, Krzysztof

2008-01-01

The torsional levels of (H2O)3 and (D2O)3 were calculated in a restricted dimensionality (three-dimensional) model with several recently proposed water potentials. Comparison with the experimental data provides a critical test, not only of the pair interactions that have already been probed on the water dimer spectra, but also of the nonadditive three-body contributions to the potential. The purely ab initio CC-pol and HBB potentials that were previously shown to yield very accurate water dimer levels, also reproduce the trimer levels well when supplemented with an appropriate three-body interaction potential. The TTM2.1 potential gives considerably less good agreement with experiment. Also the semiempirical VRT(ASP-W)III potential, fitted to the water dimer vibration-rotation-tunneling levels, gives substantial disagreement with the measured water trimer levels, which shows that the latter probe the potential for geometries other than those probed by the dimer spectrum. Although the three-body nonadditive interactions significantly increase the stability of the water trimer, their effect on the torsional energy barriers and vibration-tunneling frequencies is less significant.

Finite-Frequency Simulations of Core-Reflected Seismic Waves to Assess Models of General Lower Mantle Anisotropy

NASA Astrophysics Data System (ADS)

Nowacki, A.; Walker, A. M.; Wookey, J.; Kendall, J.

2012-12-01

The core-mantle boundary (CMB) region is the site of the largest change in properties in the Earth. Moreover, the lowermost mantle above it (known as D″) shows the largest lateral variations in seismic velocity and strength of seismic anisotropy below the upper mantle. It is therefore vital to be able to accurately forward model candidate structures in the lowermost mantle with realistic sensitivity to structure and at the same frequencies at which observations are made. We use the spectral finite-element method to produce synthetic seismograms of ScS waves traversing a model of D″ anisotropy derived from mineralogical texture calculations and show that the seismic discontinuity atop the lowermost mantle varies in character laterally purely as a function of the strength and orientation of anisotropy. The lowermost mantle is widely anisotropic, shown by numerous shear wave splitting studies using waves of dominant frequency ~0.2-1 Hz. Whilst methods exist to model the finite-frequency seismic response of the lowermost mantle, most make the problem computationally efficient by imposing a certain symmetry to the problem, and of those which do not, almost none allow for completely general elasticity. Where low frequencies are simulated to reduce computational cost, it is uncertain whether waves of that frequency have comparable sensitivity to D″ structure as those observed at shorter periods. Currently, therefore, these computational limitations precludes the ability to interpret our observations fully. We present recent developments in taking a general approach to forward-modelling waves in D″. We use a modified version of SPECFEM3D_GLOBE, which uses the spectral finite-element method to model seismic wave propagation in a fully generally-elastic (i.e., 3D-varying, arbitrarily anisotropic) Earth. The calculations are computationally challenging: to approach the frequency of the observations, up to 10,000 processor cores and up to 2 TB of memory are needed. The synthetic seismograms can be directly compared to observations of shear wave splitting or other seismic phenomena and utilise all information from the waveform to accurately interpret D″ structures and elasticity. Using a recent model of mineralogical texture in the lowermost mantle (imposing no symmetry on the type on anisotropy), we model ScS waves traversing D″ in various regions. In this case, no lateral variations in average isotropic velocity exist, though the orientation and strength of anisotropy changes over a range of lengthscales (spherical harmonic degrees ≤128). We note a change in the amplitude (sometimes 0) and polarity (positive to negative) of arrivals which are reflected from the top of D″ (an arrival known as SdS) at ~300 km above the core-mantle boundary, even though no lateral variation exists between the isotropic overlying lower mantle and the anisotropic lowermost mantle. Supported by previous studies, this shows that changes only in anisotropy could be responsible for observed variations in SdS across the globe. Our approach can potentially be used to further model general elasticity at short wavelengths in any region in the Earth.

Impact during equine locomotion: techniques for measurement and analysis.

PubMed

Burn, J F; Wilson, A; Nason, G P

1997-05-01

Impact is implicated in the development of several types of musculoskeletal injury in the horse. Characterisation of impact experienced during strenuous exercise is an important first step towards understanding the mechanism for injury. Measurement and analysis of large, short duration impacts is difficult. The measurement system must be able to record transient peaks and high frequencies accurately. The analysis technique must be able to characterise the impact signal in time and frequency. This paper presents a measurement system and analysis technique for the characterisation of large impacts. A piezo-electric accelerometer was securely mounted on the dorsal surface of the horses hoof. Saddle mounted charge amplifiers and a 20 m coaxial cable transferred these data to a PC based logging system. Data were down-loaded onto a UNIX workstation and analysed using a proprietary statistics package. The values of parameters calculated from the time series data were comparable to those of other authors. A wavelet decomposition showed that the frequency profile of the signal changed with time. While most spectral energy was seen at impact, a significant amount of energy was contained in the signal immediately following impact. Over 99% of this energy was contained in frequencies less than 1250 Hz. The sampling rate and the frequency response of a measurement system for recording impact should be chosen carefully to prevent loss or corruption of data. Time scale analysis using a wavelet decomposition is a powerful technique which can be used to characterise impact data. The use of contour plots provides a highly visual representation of the time and frequency localisation of power during impact.

Multi-objective optimal design of magnetorheological engine mount based on an improved non-dominated sorting genetic algorithm

NASA Astrophysics Data System (ADS)

Zheng, Ling; Duan, Xuwei; Deng, Zhaoxue; Li, Yinong

2014-03-01

A novel flow-mode magneto-rheological (MR) engine mount integrated a diaphragm de-coupler and the spoiler plate is designed and developed to isolate engine and the transmission from the chassis in a wide frequency range and overcome the stiffness in high frequency. A lumped parameter model of the MR engine mount in single degree of freedom system is further developed based on bond graph method to predict the performance of the MR engine mount accurately. The optimization mathematical model is established to minimize the total of force transmissibility over several frequency ranges addressed. In this mathematical model, the lumped parameters are considered as design variables. The maximum of force transmissibility and the corresponding frequency in low frequency range as well as individual lumped parameter are limited as constraints. The multiple interval sensitivity analysis method is developed to select the optimized variables and improve the efficiency of optimization process. An improved non-dominated sorting genetic algorithm (NSGA-II) is used to solve the multi-objective optimization problem. The synthesized distance between the individual in Pareto set and the individual in possible set in engineering is defined and calculated. A set of real design parameters is thus obtained by the internal relationship between the optimal lumped parameters and practical design parameters for the MR engine mount. The program flowchart for the improved non-dominated sorting genetic algorithm (NSGA-II) is given. The obtained results demonstrate the effectiveness of the proposed optimization approach in minimizing the total of force transmissibility over several frequency ranges addressed.

Landslide susceptibility mapping using frequency ratio, logistic regression, artificial neural networks and their comparison: A case study from Kat landslides (Tokat—Turkey)

NASA Astrophysics Data System (ADS)

Yilmaz, Işık

2009-06-01

The purpose of this study is to compare the landslide susceptibility mapping methods of frequency ratio (FR), logistic regression and artificial neural networks (ANN) applied in the Kat County (Tokat—Turkey). Digital elevation model (DEM) was first constructed using GIS software. Landslide-related factors such as geology, faults, drainage system, topographical elevation, slope angle, slope aspect, topographic wetness index (TWI) and stream power index (SPI) were used in the landslide susceptibility analyses. Landslide susceptibility maps were produced from the frequency ratio, logistic regression and neural networks models, and they were then compared by means of their validations. The higher accuracies of the susceptibility maps for all three models were obtained from the comparison of the landslide susceptibility maps with the known landslide locations. However, respective area under curve (AUC) values of 0.826, 0.842 and 0.852 for frequency ratio, logistic regression and artificial neural networks showed that the map obtained from ANN model is more accurate than the other models, accuracies of all models can be evaluated relatively similar. The results obtained in this study also showed that the frequency ratio model can be used as a simple tool in assessment of landslide susceptibility when a sufficient number of data were obtained. Input process, calculations and output process are very simple and can be readily understood in the frequency ratio model, however logistic regression and neural networks require the conversion of data to ASCII or other formats. Moreover, it is also very hard to process the large amount of data in the statistical package.

Ab initio study for the IR spectroscopy of PbTiO3 and PbZrO3, primary blocks of PbZr1‑x Ti x O3

NASA Astrophysics Data System (ADS)

Peperstraete, Yoann; Amzallag, Emilie; Tétot, Robert; Roy, Pascale

2018-05-01

PbTiO3 (PT) and PbZrO3 (PZ) are the two primary blocks of the solid solution PbZr1‑x Ti x O3 (PZT). They can be modelled in different ways; but, in order to do comparable DFT calculations on PZT, with different values of x, one must find a unique method that can be used for both PT and PZ. In particular, we want to evaluate their vibrational properties to compare them with experimental data. Density functional theory (DFT) is used to perform structure geometry optimizations and electronic structure calculations, both on low- and high-temperature phase. Then, harmonic vibrational frequencies of their low-temperature phase are determined for transverse and longitudinal optical (TO & LO) phonons. Moreover, a detailed study of the eigenvectors shows that accurate calculations are necessary to correctly interpret and understand the IR spectra. In the end, the comparison of our theoretical results with previous experimental and theoretical data confirm the strong potential of the SOGGA (second-order generalized gradient approximation) functional to correctly describe PT, PZ and, hopefully, PZT; especially their structural and vibrational properties.

Numerical study of the electronic structure, elastic and optical properties of defect quaternary semiconductor CuGaSnSe4

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Lu, Hai; Zhang, Xianzhou; Jiao, Zhaoyong

2018-06-01

The electronic structure, elastic and optical properties of the defect quaternary semiconductor CuGaSnSe4 in I 4 bar structure are systematically investigated using first-principles calculations. We summarize and discuss some of the studies on CuGaSnSe4 in partially ordered chalcopyrite structure and find that there are three atomic arrangements so far, but it is still uncertain which is the most stable. Through detailed simulation and comparison with the corresponding literature, we get three models and predict that M1 model should be the most stable. The band structure and optical properties of compound CuGaSnSe4, including dielectric constant, refractive index and absorption spectrum, are drawn for a more intuitive understanding. The elastic constants are also calculated, which not only prove that CuGaSnSe4 in I 4 bar structure is stable naturally but also help solve the problem of no data to accurately predict axial thermal expansion coefficients. The calculated values of the zero frequency dielectric constant and refractive index are comparable to those of the corresponding chalcopyrite structure but slightly larger.

Numerical modeling of an enhanced very early time electromagnetic (VETEM) prototype system

USGS Publications Warehouse

Cui, T.J.; Chew, W.C.; Aydiner, A.A.; Wright, D.L.; Smith, D.V.; Abraham, J.D.

2000-01-01

In this paper, two numerical models are presented to simulate an enhanced very early time electromagnetic (VETEM) prototype system, which is used for buried-object detection and environmental problems. Usually, the VETEM system contains a transmitting loop antenna and a receiving loop antenna, which run on a lossy ground to detect buried objects. In the first numerical model, the loop antennas are accurately analyzed using the Method of Moments (MoM) for wire antennas above or buried in lossy ground. Then, Conjugate Gradient (CG) methods, with the use of the fast Fourier transform (FFT) or MoM, are applied to investigate the scattering from buried objects. Reflected and scattered magnetic fields are evaluated at the receiving loop to calculate the output electric current. However, the working frequency for the VETEM system is usually low and, hence, two magnetic dipoles are used to replace the transmitter and receiver in the second numerical model. Comparing these two models, the second one is simple, but only valid for low frequency or small loops, while the first modeling is more general. In this paper, all computations are performed in the frequency domain, and the FFT is used to obtain the time-domain responses. Numerical examples show that simulation results from these two models fit very well when the frequency ranges from 10 kHz to 10 MHz, and both results are close to the measured data.

Comparative Analysis of Methods of Evaluating the Lower Ionosphere Parameters by Tweek Atmospherics

NASA Astrophysics Data System (ADS)

Krivonos, A. P.; Shvets, A. V.

2016-12-01

Purpose: A comparative analysis of the phase and frequency methods for determining the Earth-ionosphere effective waveguide heights for the basic and higher types of normal waves (modes) and distance to the source of radiation - lightning - has been made by analyzing pulse signals in the ELF-VLF range - tweek-atmospherics (tweeks). Design/methodology/approach: To test the methods in computer simulations, the tweeks waveforms were synthesized for the Earth-ionosphere waveguide model with the exponential conductivity profile of the lower ionosphere. The calculations were made for a 20-40 dB signal/noise ratio. Findings: The error of the frequency method of determining the effective height of the waveguide for different waveguide modes was less than 0.5 %. The error of the phase method for determining the effective height of the waveguide was less than 0.8 %. Errors in determining the distance to the lightning was less than 1 % for the phase method, and less than 5 % for the frequency method for the source ranges 1000-3000 km. Conclusions: The analysis results have showed the accuracy of the frequency and phase methods being practically the same within distances of 1000-3000 km. For distances less than 1000 km, the phase method shows a more accurate evaluation of the range, so the combination of the two methods can be used to improve estimating the tweek’s propagation path parameters.

Impact and quantification of the sources of error in DNA pooling designs.

PubMed

Jawaid, A; Sham, P

2009-01-01

The analysis of genome wide variation offers the possibility of unravelling the genes involved in the pathogenesis of disease. Genome wide association studies are also particularly useful for identifying and validating targets for therapeutic intervention as well as for detecting markers for drug efficacy and side effects. The cost of such large-scale genetic association studies may be reduced substantially by the analysis of pooled DNA from multiple individuals. However, experimental errors inherent in pooling studies lead to a potential increase in the false positive rate and a loss in power compared to individual genotyping. Here we quantify various sources of experimental error using empirical data from typical pooling experiments and corresponding individual genotyping counts using two statistical methods. We provide analytical formulas for calculating these different errors in the absence of complete information, such as replicate pool formation, and for adjusting for the errors in the statistical analysis. We demonstrate that DNA pooling has the potential of estimating allele frequencies accurately, and adjusting the pooled allele frequency estimates for differential allelic amplification considerably improves accuracy. Estimates of the components of error show that differential allelic amplification is the most important contributor to the error variance in absolute allele frequency estimation, followed by allele frequency measurement and pool formation errors. Our results emphasise the importance of minimising experimental errors and obtaining correct error estimates in genetic association studies.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lewis, Antony, E-mail: antony@cosmologist.info

Rayleigh scattering from neutral hydrogen during and shortly after recombination causes the CMB anisotropies to be significantly frequency dependent at high frequencies. This may be detectable with Planck, and would be a strong signal in any future space-based CMB missions. The later peak of the Rayleigh visibility compared to Thomson scattering gives an increased large-scale CMB polarization signal that is a greater than 4% effect for observed frequencies ν ∼> 500GHz. There is a similar magnitude suppression on small scales from additional damping. Due to strong correlation between the Rayleigh and primary signal, measurement of the Rayleigh component is limitedmore » by noise and foregrounds, not cosmic variance of the primary CMB, and should observable over a wide range of angular scales at frequencies 200GHz ∼< ν ∼< 800GHz. I give new numerical calculations of the temperature and polarization power spectra, and show that future CMB missions could measure the temperature Rayleigh cross-spectrum at high precision, detect the polarization from Rayleigh scattering, and also accurately determine the cross-spectra between the Rayleigh temperature signal and primary polarization. The Rayleigh scattering signal may provide a powerful consistency check on recombination physics. In principle it can be used to measure additional horizon-scale primordial perturbation modes at recombination, and distinguish a significant tensor mode B-polarization signal from gravitational lensing at the power spectrum level.« less

Accurate Energy Transaction Allocation using Path Integration and Interpolation

NASA Astrophysics Data System (ADS)

Bhide, Mandar Mohan

This thesis investigates many of the popular cost allocation methods which are based on actual usage of the transmission network. The Energy Transaction Allocation (ETA) method originally proposed by A.Fradi, S.Brigonne and B.Wollenberg which gives unique advantage of accurately allocating the transmission network usage is discussed subsequently. Modified calculation of ETA based on simple interpolation technique is then proposed. The proposed methodology not only increase the accuracy of calculation but also decreases number of calculations to less than half of the number of calculations required in original ETAs.

Building a good initial model for full-waveform inversion using frequency shift filter

NASA Astrophysics Data System (ADS)

Wang, Guanchao; Wang, Shangxu; Yuan, Sanyi; Lian, Shijie

2018-05-01

Accurate initial model or available low-frequency data is an important factor in the success of full waveform inversion (FWI). The low-frequency helps determine the kinematical relevant components, low-wavenumber of the velocity model, which are in turn needed to avoid FWI trap in local minima or cycle-skipping. However, in the field, acquiring data that <5 Hz is a challenging and expensive task. We attempt to find the common point of low- and high-frequency signal, then utilize the high-frequency data to obtain the low-wavenumber velocity model. It is well known that the instantaneous amplitude envelope of a wavelet is invariant under frequency shift. This means that resolution is constant for a given frequency bandwidth, and independent of the actual values of the frequencies. Based on this property, we develop a frequency shift filter (FSF) to build the relationship between low- and high-frequency information with a constant frequency bandwidth. After that, we can use the high-frequency information to get a plausible recovery of the low-wavenumber velocity model. Numerical results using synthetic data from the Marmousi and layer model demonstrate that our proposed envelope misfit function based on the frequency shift filter can build an initial model with more accurate long-wavelength components, when low-frequency signals are absent in recorded data.

Distributed fiber sensing system with wide frequency response and accurate location

NASA Astrophysics Data System (ADS)

Shi, Yi; Feng, Hao; Zeng, Zhoumo

2016-02-01

A distributed fiber sensing system merging Mach-Zehnder interferometer and phase-sensitive optical time domain reflectometer (Φ-OTDR) is demonstrated for vibration measurement, which requires wide frequency response and accurate location. Two narrow line-width lasers with delicately different wavelengths are used to constitute the interferometer and reflectometer respectively. A narrow band Fiber Bragg Grating is responsible for separating the two wavelengths. In addition, heterodyne detection is applied to maintain the signal to noise rate of the locating signal. Experiment results show that the novel system has a wide frequency from 1 Hz to 50 MHz, limited by the sample frequency of data acquisition card, and a spatial resolution of 20 m, according to 200 ns pulse width, along 2.5 km fiber link.

The stability of H/V spectral ratios from noise measurements in Armutlu Peninsula (Turkey)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Livaoğlu, Hamdullah, E-mail: hamdullah.livaoglu@kocaeli.edu.tr; Irmak, T. Serkan; Caka, Deniz

The horizontal to vertical spectral ratio (H/V) method has been successfully using in order to estimate the fundamental resonance frequency of the sedimentary cover, its thickness and amplification factor since at least 3 decades. There are numerous studies have been carried out on the stability of the H/V spectral ratios. Almost all studies showed that fundamental frequency is stable even measurements are repeated at different times. From this point of view, the results will show us an approach whether the stations are suitable for accurate estimate of earthquake studies and engineering purposes or not. Also we want to see ifmore » any effects of the amplification factor changing on the seismograms for Armutlu Seismic Network (ARNET) even though seismic stations are established far away from cultural noise and located on hard rock sites. It has been selected one hour recorded data of all stations during the most stationary times. The amplification and resonant frequency variations of H/V ratio were calculated to investigate temporal stability in time. There is a total harmony in fundamental frequencies values and H/V spectral ratio values in time-lagged periods. Some stations shows secondary minor peaks in high frequency band due to a shallow formation effect or cultural noises around. In the east side of the area ILYS station shows amplitude peak in lower fundamental frequency band from expected. This could compose a high amplification in lower frequencies and so that yield less reliable results in local earthquakes studies. By the experimental results from ambient noise analysis, it could be worked up for relocation of one station.« less

Prediction of Exposure Level of Energetic Solar Particle Events

NASA Astrophysics Data System (ADS)

Kim, M. H. Y.; Blattnig, S.

2016-12-01

The potential for exposure to large solar particle events (SPEs) with fluxes that extend to high energies is a major concern during interplanetary transfer and extravehicular activities (EVAs) on the lunar and Martian surfaces. Prediction of sporadic occurrence of SPEs is not accurate for near or long-term scales, while the expected frequency of such events is strongly influenced by solar cycle activity. In the development of NASA's operational strategies real-time estimation of exposure to SPEs has been considered so that adequate responses can be applied in a timely manner to reduce exposures to well below the exposure limits. Previously, the organ doses of large historical SPEs had been calculated by using the complete energy spectra of each event and then developing a prediction model for blood-forming organ (BFO) dose based solely on an assumed value of integrated fluence above 30 MeV (Φ30) for an otherwise unspecified future SPE. While BFO dose is determined primarily by solar protons with high energies, it was reasoned that more accurate BFO dose prediction models could be developed using integrated fluence above 60 MeV (Φ60) and above 100 MeV (Φ100) as predictors instead of Φ30. In the current study, re-analysis of major SPEs (in which the proton spectra of the ground level enhancement [GLE] events since 1956 are correctly described by Band functions) has been used in evaluation of exposure levels. More accurate prediction models for BFO dose and NASA effective dose are then developed using integrated fluence above 200 MeV (Φ200), which by far have the most weight in the calculation of doses for deep-seated organs from exposure to extreme SPEs (GLEs or sub-GLEs). The unconditional probability of a BFO dose exceeding a pre-specified BFO dose limit is simultaneously calculated by taking into account the distribution of the predictor (Φ30, Φ60, Φ100, or Φ200) as estimated from historical SPEs. These results can be applied to the development of approaches to improve radiation protection of astronauts and the optimization of mission planning for future space missions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gruet, S., E-mail: sebastien.gruet@synchrotron-soleil.fr, E-mail: manuel.goubet@univ-lille1.fr; Pirali, O.; Institut des Sciences Moléculaires d’Orsay, UMR 8214 CNRS – Université Paris Sud, 91405 Orsay Cedex

Polycyclic aromatic hydrocarbons (PAHs) molecules are suspected to be present in the interstellar medium and to participate to the broad and unresolved emissions features, the so-called unidentified infrared bands. In the laboratory, very few studies report the rotationally resolved structure of such important class of molecules. In the present work, both experimental and theoretical approaches provide the first accurate determination of the rotational energy levels of two diazanaphthalene: [1,5]- and [1,6]-naphthyridine. [1,6]-naphthyridine has been studied at high resolution, in the microwave (MW) region using a Fourier transform microwave spectrometer and in the far-infrared (FIR) region using synchrotron-based Fourier transform spectroscopy.more » The very accurate set of ground state (GS) constants deduced from the analysis of the MW spectrum allowed the analysis of the most intense modes in the FIR (ν{sub 38}-GS centered at about 483 cm{sup −1} and ν{sub 34}-GS centered at about 842 cm{sup −1}). In contrast with [1,6]-naphthyridine, pure rotation spectroscopy of [1,5]-naphthyridine cannot be performed for symmetry reasons so the combined study of the two intense FIR modes (ν{sub 22}-GS centered at about 166 cm{sup −1} and ν{sub 18}-GS centered at about 818 cm{sup −1}) provided the GS and the excited states constants. Although the analysis of the very dense rotational patterns for such large molecules remains very challenging, relatively accurate anharmonic density functional theory calculations appeared as a highly relevant supporting tool to the analysis for both molecules. In addition, the good agreement between the experimental and calculated infrared spectrum shows that the present theoretical approach should provide useful data for the astrophysical models. Moreover, inertial defects calculated in the GS (Δ{sub GS}) of both molecules exhibit slightly negative values as previously observed for planar species of this molecular family. We adjusted the semi-empirical relations to estimate the zero-point inertial defect (Δ{sub 0}) of polycyclic aromatic molecules and confirmed the contribution of low frequency out-of-plane vibrational modes to the GS inertial defects of PAHs, which is indeed a key parameter to validate the analysis of such large molecules.« less

Tautomerization, molecular structure, transition state structure, and vibrational spectra of 2-aminopyridines: a combined computational and experimental study.

PubMed

Al-Otaibi, Jamelah S

2015-01-01

2-amino pyridine derivatives have attracted considerable interest because they are useful precursors for the synthesis of a variety of heterocyclic compounds possessing a medicinal value. In this work we aim to study both structural and electronic as well as high quality vibrational spectra for 2-amino-3-methylpyridine (2A3MP) and 2-amino-4-methylpyridine (2A4MP). Møller-Plesset perturbation theory (MP2/6-31G(d) and MP2/6-31++G(d,p) methods were used to investigate the structure and vibrational analysis of (2A3MP) and (2A4MP). Tautomerization of 2A4MP was investigated by Density Functional Theory (DFT/B3LYP) method in the gas phase. For the first time, all tautomers including NH → NH conversions as well as those usually omitted, NH → CH and CH → CH, were considered. The canonical structure (2A4MP1) is the most stable tautomer. It is 13.60 kcal/mole more stable than the next (2A4MP2). Transition state structures of pyramidal N inversion and proton transfer were computed at B3LYP/6-311++G(d,p). Barrier to transition state of hydrogen proton transfer is calculated as 44.81 kcal/mol. Transition state activation energy of pyramidal inversion at amino N is found to be 0.41 kcal/mol using the above method. Bond order and natural atomic charges were also calculated at the same level. The raman and FT-IR spectra of (2A3MP) and (2A4MP) were measured (4000-400 cm(-1)). The optimized molecular geometries, frequencies and vibrational bands intensity were calculated at ab initio (MP2) and DFT(B3LYP) levels of theory with 6-31G(d), 6-31++G(d,p) and 6-311++G(d,p) basis sets. The vibrational frequencies were compared with experimentally measured FT-IR and FT-Raman spectra. Reconsidering the vibrational analysis of (2A3MP) and (2A4MP) with more accurate FT-IR machine and highly accurate animation programs result in new improved vibrational assignments. Sophisticated quantum mechanics methods enable studying the transition state structure for different chemical systems.

Extending the Local Mode Hamiltonian Into the Condensed Phase: Using Vibrational Sum Frequency Generation to Study the Benzene-Air Interface

NASA Astrophysics Data System (ADS)

Johnson, Britta; Sibert, Edwin

2017-06-01

Surfaces and interfaces play an important role in understanding many chemical process; they also contain molecular configurations and vibrations that are unique compared to those seen in the bulk and gas phases. Sum frequency generated (SFG) vibrational spectroscopy provides an incredibly detailed picture of these interfaces. In particular, the CH stretch region of the spectrum contains an extensive degree of information about the molecular vibrations and arrangements at the surface or interface. The presence of a strong bandwidth SFG signal for the benzene/air interface has generated controversy since it was discovered; since benzene is centrosymmetric, no SFG signal is expected. It has been hypothesized that this signal is primarily a result of bulk contributions that results from electric quadrupole transitions. Our work focuses on testing this conclusion by calculating a theoretical VSF spectrum from pure surface contributions using a mixed quantum/classical local mode Hamiltonian. We take as a starting point our local mode CH/OH stretch Hamiltonian, that was previously used to study alkylbenzenes, benzene-(H_2O)_n, and DPOE-water clusters, and extend it to the condensed phase by including shifts in the intensities and frequencies as a function of the environment. This environment is modeled using a SAPT-based force-field that accurately reproduces the quadrupole for the benzene dimer. A series of independent time-dependent trajectories are used to obtain an ensemble of surface configurations and calculate the appropriate correlation functions. These correlations functions allow us to determine the origins of the VSF signal. Our talk will focus on the challenges of extending our local mode Hamiltonian into the condensed phase.

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

NASA Astrophysics Data System (ADS)

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

2010-12-01

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 H2O, N2H+, NO2+, and C2H2 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 N2H+ where it is concluded that basis set extrapolation is still preferred. The differences for H2O and NO2+ are small and it is concluded that the QFFs from both approaches are more or less equivalent in accuracy. For C2H2, 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 N2H+ and NO2+ were computed, including basis set extrapolation, core-correlation, scalar relativity, and higher-order correlation and then used to compute highly accurate spectroscopic data for all isotopologues. Agreement with high-resolution experiment for 14N2H+ and 14N2D+ was excellent, but for 14N16O2+ agreement for the two stretching fundamentals is outside the expected residual uncertainty in the theoretical values, and it is concluded that there is an error in the experimental quantities. It is hoped that the highly accurate spectroscopic data presented for the minor isotopologues of N2H+ and NO2+ will be useful in the interpretation of future laboratory or astronomical observations.

Improving Database Simulations for Bayesian Precipitation Retrieval using Non-Spherical Ice Particles

NASA Astrophysics Data System (ADS)

Ringerud, S.; Skofronick Jackson, G.; Kulie, M.; Randel, D.

2016-12-01

NASA's Global Precipitation Measurement Mission (GPM) provides a wealth of both active and passive microwave observations aimed at furthering understanding of global precipitation and the hydrologic cycle. Employing a constellation of passive microwave radiometers increases global coverage and sampling, while the core satellite acts as a transfer standard, enabling consistent retrievals across individual constellation members. The transfer standard is applied in the form of a physically based a priori database constructed for use in Bayesian retrieval algorithms for each radiometer. The database is constructed using hydrometeor profiles optimized for the best fit to simultaneous active/passive core satellite measurements via the GPM Combined Algorithm. Initial validation of GPM rainfall products using the combined database suggests high retrieval errors for convective precipitation over land and at high latitudes. In such regimes, the signal from ice scattering observed at the higher microwave frequencies becomes particularly important for detecting and retrieving precipitation. For cross-track sounders such as MHS and SAPHIR, this signal is crucial. It is therefore important that the scattering signals associated with precipitation are accurately represented and modeled in the retrieval database. In the current GPM combined retrieval and constellation databases, ice hydrometeors are represented as "fluffy spheres", with assumed density and scattering parameters calculated using Mie theory. Resulting simulated Tb agree reasonably well at frequencies up to 89 GHz, but show significant biases at higher frequencies. In this work the database is recreated using an ensemble of non-spherical ice particles with single scattering properties calculated using discrete dipole approximation. Simulated Tb agreement is significantly improved across the high frequencies, decreasing biases by an order of magnitude in several of the channels. The new database is applied for a sample of GPM constellation retrievals and the retrieved precipitation rates compared, to demonstrate areas where the use of more complex ice particles will have the greatest effect upon the final retrievals.

Characterisation of columnar inertial modes in rapidly rotating spheres and spheroids

NASA Astrophysics Data System (ADS)

Maffei, S.; Jackson, A.; Livermore, P. W.

2017-12-01

We consider fluid-filled spheres and spheroidal containers of eccentricity ɛ in rapid rotation, as a proxy for the interior dynamics of stars and planets. The fluid motion is assumed to be quasi-geostrophic (QG): horizontal motions are invariant parallel to the rotation axis z, a characteristic which is handled by use of a stream function formulation which additionally enforces mass conservation and non-penetration at the boundary. By linearising about a quiescent background state, we investigate a variety of methods to study the QG inviscid inertial wave modes which are compared with fully 3-D calculations. We consider the recently-proposed weak formulation of the inviscid system valid in spheroids of arbitrary eccentricity, to which we present novel closed-form polynomial solutions. Our modal solutions accurately represent, in both spatial structure and frequency, the most z-invariant of the inertial wave modes in a spheroid, and constitute a simple basis set for the analysis of rotationally- dominated fluids. We further show that these new solutions are more accurate than those of the classical axial-vorticity equation, which is independent of ɛ and thus fails to properly encode the container geometry. We also consider the effects of viscosity for the cases of both no-slip and stress-free boundary conditions for a spherical container. Calculations performed under the columnar approximation are compared with 3-D solutions and excellent agreement has been found despite fundamental differences in the two formulations.

Calculation of selective filters of a device for primary analysis of speech signals

NASA Astrophysics Data System (ADS)

Chudnovskii, L. S.; Ageev, V. M.

2014-07-01

The amplitude-frequency responses of filters for primary analysis of speech signals, which have a low quality factor and a high rolloff factor in the high-frequency range, are calculated using the linear theory of speech production and psychoacoustic measurement data. The frequency resolution of the filter system for a sinusoidal signal is 40-200 Hz. The modulation-frequency resolution of amplitude- and frequency-modulated signals is 3-6 Hz. The aforementioned features of the calculated filters are close to the amplitudefrequency responses of biological auditory systems at the level of the eighth nerve.

Response-only method for damage detection of beam-like structures using high accuracy frequencies with auxiliary mass spatial probing

NASA Astrophysics Data System (ADS)

Zhong, Shuncong; Oyadiji, S. Olutunde; Ding, Kang

2008-04-01

This paper proposes a new approach based on auxiliary mass spatial probing using spectral centre correction method (SCCM), to provide a simple solution for damage detection by just using the response time history of beam-like structures. The natural frequencies of a damaged beam with a traversing auxiliary mass change due to change in the inertia of the beam as the auxiliary mass is traversed along the beam, as well as the point-to-point variations in the flexibility of the beam. Therefore the auxiliary mass can enhance the effects of the crack on the dynamics of the beam and, therefore, facilitate the identification and location of damage in the beam. That is, the auxiliary mass can be used to probe the dynamic characteristic of the beam by traversing the mass from one end of the beam to the other. However, it is impossible to obtain accurate modal frequencies by the direct operation of the fast Fourier transform (FFT) of the response data of the structure because the frequency spectrum can be only calculated from limited sampled time data which results in the well-known leakage effect. SCCM is identical to the energy centrobaric correction method (ECCM) which is a practical and effective method used in rotating mechanical fault diagnosis and which resolves the shortcoming of FFT and can provide high accuracy estimate of frequency, amplitude and phase. In the present work, the modal responses of damaged simply supported beams with auxiliary mass are computed using the finite element method (FEM). The graphical plots of the natural frequencies calculated by SCCM versus axial location of auxiliary mass are obtained. However, it is difficult to locate the crack directly from the curve of natural frequencies. A simple and fast method, the derivatives of natural frequency curve, is proposed in the paper which can provide crack information for damage detection of beam-like structures. The efficiency and practicability of the proposed method is illustrated via numerical simulation. For real cases, experimental noise is expected to corrupt the response data and, ultimately, the natural frequencies of beam-like structures. Therefore, the response data with a normally distributed random noise is also studied. Also, the effects of crack depth, auxiliary mass and damping ratios on the proposed method are investigated. From the simulated results, the efficiency and robustness of the proposed method is demonstrated. The results show that the proposed method has low computational cost and high precision.

Precipitation Depth-Duration-Frequency Analysis for the Nevada National Security Site and Surrounding Areas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Li; Miller, Julianne J.

Accurate precipitation frequency data are important for Environmental Management Soils Activities on the Nevada National Security Site (NNSS). These data are important for environmental assessments performed for regulatory closure of Soils Corrective Action Unit (CAU) Sites, as well as engineering mitigation designs and post-closure monitoring strategies to assess and minimize potential contaminant migration from Soils CAU Sites. Although the National Oceanic and Atmospheric Administration (NOAA) Atlas 14 (Bonnin et al., 2011) provides precipitation frequency data for the NNSS area, the NNSS-specific observed precipitation data were not consistent with the NOAA Atlas 14 predicted data. This is primarily due to themore » NOAA Atlas 14 products being produced from analyses without including the approximately 30 NNSS precipitation gage records, several of which approach or exceed 50 year of record. Therefore, a study of precipitation frequency that incorporated the NNSS precipitation gage records into the NOAA Atlas 14 dataset, was performed specifically for the NNSS to derive more accurate site-specific precipitation data products. Precipitation frequency information, such as the depth-duration-frequency (DDF) relationships, are required to generate synthetic standard design storm hydrographs and assess actual precipitation events. In this study, the actual long-term NNSS precipitation gage records, some of which are the longest gage records in southern and central Nevada, were analyzed to allow for more accurate precipitation DDF estimates to be developed for the NNSS. Gridded maps of precipitation frequency for the NNSS and surrounding areas were then produced.« less

Time-frequency analysis of band-limited EEG with BMFLC and Kalman filter for BCI applications

PubMed Central

2013-01-01

Background Time-Frequency analysis of electroencephalogram (EEG) during different mental tasks received significant attention. As EEG is non-stationary, time-frequency analysis is essential to analyze brain states during different mental tasks. Further, the time-frequency information of EEG signal can be used as a feature for classification in brain-computer interface (BCI) applications. Methods To accurately model the EEG, band-limited multiple Fourier linear combiner (BMFLC), a linear combination of truncated multiple Fourier series models is employed. A state-space model for BMFLC in combination with Kalman filter/smoother is developed to obtain accurate adaptive estimation. By virtue of construction, BMFLC with Kalman filter/smoother provides accurate time-frequency decomposition of the bandlimited signal. Results The proposed method is computationally fast and is suitable for real-time BCI applications. To evaluate the proposed algorithm, a comparison with short-time Fourier transform (STFT) and continuous wavelet transform (CWT) for both synthesized and real EEG data is performed in this paper. The proposed method is applied to BCI Competition data IV for ERD detection in comparison with existing methods. Conclusions Results show that the proposed algorithm can provide optimal time-frequency resolution as compared to STFT and CWT. For ERD detection, BMFLC-KF outperforms STFT and BMFLC-KS in real-time applicability with low computational requirement. PMID:24274109

The Effect of the Spin-Forbidden Co((sup 1) Sigma plus) plus O((sup 3) P) Yields CO2 (1 Sigma (sub G) plus) Recombination Reaction on Afterbody Heating of Mars Entry Vehicles

NASA Technical Reports Server (NTRS)

Xu, Lu T.; Jaffe, Richard L.; Schwenke, David W.; Panesi, Marco

2017-01-01

Vibrationally excited CO2, formed by two-body recombination from CO((sup 1) sigma plus) and O((sup 3) P) in the wake behind spacecraft entering the Martian atmosphere reaction, is potentially responsible for the higher than anticipated radiative heating of the backshell, compared to pre-flight predictions. This process involves a spin-forbidden transition of the transient triplet CO2 molecule to the longer-lived singlet. To accurately predict the singlet-triplet transition probability and estimate the thermal rate coefficient of the recombination reaction, ab initio methods were used to compute the first singlet and three lowest triplet CO2 potential energy surfaces and the spin-orbit coupling matrix elements between these states. Analytical fits to these four potential energy surfaces were generated for surface hopping trajectory calculations, using Tully's fewest switches surface hopping algorithm. Preliminary results for the trajectory calculations are presented. The calculated probability of a CO((sup 1) sigma plus) and O((sup 3) P) collision leading to singlet CO2 formation is on the order of 10 (sup -4). The predicted flowfield conditions for various Mars entry scenarios predict temperatures in the range of 1000 degrees Kelvin - 4000 degrees Kelvin and pressures in the range of 300-2500 pascals at the shoulder and in the wake, which is consistent with a heavy-particle collision frequency of 10 (sup 6) to 10 (sup 7) per second. Owing to this low collision frequency, it is likely that CO((sup 1) sigma plus) molecules formed by this mechanism will mostly be frozen in a highly nonequilibrium rovibrational energy state until they relax by photoemission.

The diagnostic accuracy of multi-frequency bioelectrical impedance analysis in diagnosing dehydration after stroke

PubMed Central

Kafri, Mohannad W.; Myint, Phyo Kyaw; Doherty, Danielle; Wilson, Alexander Hugh; Potter, John F.; Hooper, Lee

2013-01-01

Background Non-invasive methods for detecting water-loss dehydration following acute stroke would be clinically useful. We evaluated the diagnostic accuracy of multi-frequency bioelectrical impedance analysis (MF-BIA) against reference standards serum osmolality and osmolarity. Material/Methods Patients admitted to an acute stroke unit were recruited. Blood samples for electrolytes and osmolality were taken within 20 minutes of MF-BIA. Total body water (TBW%), intracellular (ICW%) and extracellular water (ECW%), as percentages of total body weight, were calculated by MF-BIA equipment and from impedance measures using published equations for older people. These were compared to hydration status (based on serum osmolality and calculated osmolarity). The most promising Receiver Operating Characteristics curves were plotted. Results 27 stroke patients were recruited (mean age 71.3, SD10.7). Only a TBW% cut-off at 46% was consistent with current dehydration (serum osmolality >300 mOsm/kg) and TBW% at 47% impending dehydration (calculated osmolarity ≥295–300 mOsm/L) with sensitivity and specificity both >60%. Even here diagnostic accuracy of MF-BIA was poor, a third of those with dehydration were wrongly classified as hydrated and a third classified as dehydrated were well hydrated. Secondary analyses assessing diagnostic accuracy of TBW% for men and women separately, and using TBW as a percentage of lean body mass showed some promise, but did not provide diagnostically accurate measures across the population. Conclusions MF-BIA appears ineffective at diagnosing water-loss dehydration after stroke and cannot be recommended as a test for dehydration, but separating assessment by sex, and using TBW as a percentage of lean body weight may warrant further investigation. PMID:23839255

Data-resolution matrix and model-resolution matrix for Rayleigh-wave inversion using a damped least-squares method

USGS Publications Warehouse

Xia, J.; Miller, R.D.; Xu, Y.

2008-01-01

Inversion of multimode surface-wave data is of increasing interest in the near-surface geophysics community. For a given near-surface geophysical problem, it is essential to understand how well the data, calculated according to a layered-earth model, might match the observed data. A data-resolution matrix is a function of the data kernel (determined by a geophysical model and a priori information applied to the problem), not the data. A data-resolution matrix of high-frequency (>2 Hz) Rayleigh-wave phase velocities, therefore, offers a quantitative tool for designing field surveys and predicting the match between calculated and observed data. We employed a data-resolution matrix to select data that would be well predicted and we find that there are advantages of incorporating higher modes in inversion. The resulting discussion using the data-resolution matrix provides insight into the process of inverting Rayleigh-wave phase velocities with higher-mode data to estimate S-wave velocity structure. Discussion also suggested that each near-surface geophysical target can only be resolved using Rayleigh-wave phase velocities within specific frequency ranges, and higher-mode data are normally more accurately predicted than fundamental-mode data because of restrictions on the data kernel for the inversion system. We used synthetic and real-world examples to demonstrate that selected data with the data-resolution matrix can provide better inversion results and to explain with the data-resolution matrix why incorporating higher-mode data in inversion can provide better results. We also calculated model-resolution matrices in these examples to show the potential of increasing model resolution with selected surface-wave data. ?? Birkhaueser 2008.

Subsonic and Supersonic Flutter Analysis of a Highly Tapered Swept-Wing Planform, Including Effects of Density Variation and Finite Wing Thickness, and Comparison with Experiments

NASA Technical Reports Server (NTRS)

Yates, Carson, Jr.

1967-01-01

The flutter characteristics of several wings with an aspect-ratio of 4.0, a taper ratio of 0.2, and a quarter-chord sweepback of 45 deg. have been investigated analytically for Mach numbers up to 2.0. The calculations were based on the modified-strip-analysis method, the subsonic-kernel-function method, piston theory, and quasi-steady second-order theory. Results of t h e analysis and comparisons with experiment indicated that: (1) Flutter speeds were accurately predicted by the modified strip analysis, although accuracy at t h e highest Mach numbers required the use of nonlinear aerodynamic theory (which accounts for effects of wing thickness) for the calculation of the aerodynamic parameters. (2) An abrupt increase of flutter-speed coefficient with increasing Mach number, observed experimentally in the transonic range, was also indicated by the modified strip analysis. (3) In the low supersonic range for some densities, a discontinuous variation of flutter frequency with Mach number was indicated by the modified strip analysis. An abrupt change of frequency appeared experimentally in the transonic range. (4) Differences in flutter-speed-coefficient levels obtained from tests at low supersonic Mach numbers in two wind tunnels were also predicted by the modified strip analysis and were shown to be caused primarily by differences in mass ratio. (5) Flutter speeds calculated by the subsonic-kernel-function method were in good agreement with experiment and with the results of the modified strip analysis. (6) Flutter speed obtained from piston theory and from quasi-steady second-order theory were higher than experimental values by at least 38 percent.

Magnetic Field Generation and B-Dot Sensor Characterization in the High Frequency Band

DTIC Science & Technology

2012-03-01

date Dr. Andrew J, Terzuoli, PhD (Member) date Dr. Michael J. Havrilla, PhD (Member) date AFIT/GE/ENG/12-20 Abstract Designing a high frequency ( HF ...large wavelengths in the HF range make it difficult to accurately estimate from which direction a magnetic field is emitting. Accurate DF estimates are...necessary for search and rescue operations and geolocating RF emitters of interest. The primary goal of this research is to characterize the

Simplified Model and Response Analysis for Crankshaft of Air Compressor

NASA Astrophysics Data System (ADS)

Chao-bo, Li; Jing-jun, Lou; Zhen-hai, Zhang

2017-11-01

The original model of crankshaft is simplified to the appropriateness to balance the calculation precision and calculation speed, and then the finite element method is used to analyse the vibration response of the structure. In order to study the simplification and stress concentration for crankshaft of air compressor, this paper compares calculative mode frequency and experimental mode frequency of the air compressor crankshaft before and after the simplification, the vibration response of reference point constraint conditions is calculated by using the simplified model, and the stress distribution of the original model is calculated. The results show that the error between calculative mode frequency and experimental mode frequency is controlled in less than 7%, the constraint will change the model density of the system, the position between the crank arm and the shaft appeared stress concentration, so the part of the crankshaft should be treated in the process of manufacture.

Frontal-posterior coherence and cognitive function in older adults.

PubMed

Fleck, Jessica I; Kuti, Julia; Brown, Jessica; Mahon, Jessica R; Gayda-Chelder, Christine

2016-12-01

The reliable measurement of brain health and cognitive function is essential in mitigating the negative effects associated with cognitive decline through early and accurate diagnosis of change. The present research explored the relationship between EEG coherence for electrodes within frontal and posterior regions, as well as coherence between frontal and posterior electrodes and performance on standard neuropsychological measures of memory and executive function. EEG coherence for eyes-closed resting-state EEG activity was calculated for delta, theta, alpha, beta, and gamma frequency bands. Participants (N=66; mean age=67.15years) had their resting-state EEGs recorded and completed a neuropsychological battery that assessed memory and executive function, two cognitive domains that are significantly affected during aging. A positive relationship was observed between coherence within the frontal region and performance on measures of memory and executive function for delta and beta frequency bands. In addition, an inverse relationship was observed for coherence between frontal and posterior electrode pairs, particularly within the theta frequency band, and performance on Digit Span Sequencing, a measure of working memory. The present research supports a more substantial link between EEG coherence, rather than spectral power, and cognitive function. Continued study in this area may enable EEG to be applied broadly as a diagnostic measure of cognitive ability. Copyright © 2016 Elsevier B.V. All rights reserved.

Roughness modelling based on human auditory perception for sound quality evaluation of vehicle interior noise

NASA Astrophysics Data System (ADS)

Wang, Y. S.; Shen, G. Q.; Guo, H.; Tang, X. L.; Hamade, T.

2013-08-01

In this paper, a roughness model, which is based on human auditory perception (HAP) and known as HAP-RM, is developed for the sound quality evaluation (SQE) of vehicle noise. First, the interior noise signals are measured for a sample vehicle and prepared for roughness modelling. The HAP-RM model is based on the process of sound transfer and perception in the human auditory system by combining the structural filtering function and nonlinear perception characteristics of the ear. The HAP-RM model is applied to the measured vehicle interior noise signals by considering the factors that affect hearing, such as the modulation and carrier frequencies, the time and frequency maskings and the correlations of the critical bands. The HAP-RM model is validated by jury tests. An anchor-scaled scoring method (ASM) is used for subjective evaluations in the jury tests. The verification results show that the novel developed model can accurately calculate vehicle noise roughness below 0.6 asper. Further investigation shows that the total roughness of the vehicle interior noise can mainly be attributed to frequency components below 12 Bark. The time masking effects of the modelling procedure enable the application of the HAP-RM model to stationary and nonstationary vehicle noise signals and the SQE of other sound-related signals in engineering problems.

Numerical Simulation of the Generation of Axisymmetric Mode Jet Screech Tones

NASA Technical Reports Server (NTRS)

Shen, Hao; Tam, Christopher K. W.

1998-01-01

An imperfectly expanded supersonic jet, invariably, radiates both broadband noise and discrete frequency sound called screech tones. Screech tones are known to be generated by a feedback loop driven by the large scale instability waves of the jet flow. Inside the jet plume is a quasi-periodic shock cell structure. The interaction of the instability waves and the shock cell structure, as the former propagates through the latter, is responsible for the generation of the tones. Presently, there are formulas that can predict the tone frequency fairly accurately. However, there is no known way to predict the screech tone intensity. In this work, the screech phenomenon of an axisymmetric jet at low supersonic Mach number is reproduced by numerical simulation. The computed mean velocity profiles and the shock cell pressure distribution of the jet are found to be in good agreement with experimental measurements. The same is true with the simulated screech frequency. Calculated screech tone intensity and directivity at selected jet Mach number are reported in this paper. The present results demonstrate that numerical simulation using computational aeroacoustics methods offers not only a reliable way to determine the screech tone intensity and directivity but also an opportunity to study the physics and detailed mechanisms of the phenomenon by an entirely new approach.

Validation of an Online Food Frequency Questionnaire against Doubly Labelled Water and 24 h Dietary Recalls in Pre-School Children.

PubMed

Delisle Nyström, Christine; Henriksson, Hanna; Alexandrou, Christina; Bergström, Anna; Bonn, Stephanie; Bälter, Katarina; Löf, Marie

2017-01-13

The development of easy-to-use and accurate methods to assess the intake of energy, foods and nutrients in pre-school children is needed. KidMeal-Q is an online food frequency questionnaire developed for the LifeGene prospective cohort study in Sweden. The aims of this study were to compare: (i) energy intake (EI) obtained using KidMeal-Q to total energy expenditure (TEE) measured via doubly labelled water and (ii) the intake of certain foods measured using KidMeal-Q to intakes acquired by means of 24 h dietary recalls in 38 children aged 5.5 years. The mean EI calculated using KidMeal-Q was statistically different ( p < 0.001) from TEE (4670 ± 1430 kJ/24 h and 6070 ± 690 kJ/24 h, respectively). Significant correlations were observed for vegetables, fruit juice and candy between KidMeal-Q and 24 h dietary recalls. Only sweetened beverage consumption was significantly different in mean intake ( p < 0.001), as measured by KidMeal-Q and 24 h dietary recalls. In conclusion, KidMeal-Q had a relatively short answering time and comparative validity to other food frequency questionnaires. However, its accuracy needs to be improved before it can be used in studies in pre-school children.

Gravitational lensing limits on the cosmological constant in a flat universe

NASA Technical Reports Server (NTRS)

Turner, Edwin L.

1990-01-01

Inflationary cosmological theories predict, and some more general aesthetic criteria suggest, that the large-scale spatial curvature of the universe k should be accurately zero (i.e., flat), a condition which is satisfied when the universe's present mean density and the value of the cosmological constant Lambda have certain pairs of values. Available data on the frequency of multiple image-lensing of high-redshift quasars by galaxies suggest that the cosmological constant cannot make a dominant contribution to producing a flat universe. In particular, if the mean density of the universe is as small as the baryon density inferred from standard cosmic nucleosynthesis calculations or as determined from typical dynamical studies of galaxies and galaxy clusters, then a value of Lambda large enough to produce a k = 0 universe would result in a substantially higher frequency of multiple-image lensing of quasars than has been observed so far. Shortcomings of the available lens data and uncertainties concerning galaxy properties allow some possibility of escaping this conclusion, but systematic searches for a gravitational lenses and continuing investigations of galaxy mass distributions should soon provide decisive information. It is also noted that nonzero-curvature cosmological models can account for the observed frequency of galaxy-quasar lens systems and for a variety of other constraints.

Ground motion in the presence of complex topography: Earthquake and ambient noise sources

USGS Publications Warehouse

Hartzell, Stephen; Meremonte, Mark; Ramírez-Guzmán, Leonardo; McNamara, Daniel

2014-01-01

To study the influence of topography on ground motion, eight seismic recorders were deployed for a period of one year over Poverty Ridge on the east side of the San Francisco Bay Area, California. This location is desirable because of its proximity to local earthquake sources and the significant topographic relief of the array (439 m). Topographic amplification is evaluated as a function of frequency using a variety of methods, including reference‐site‐based spectral ratios and single‐station horizontal‐to‐vertical spectral ratios using both shear waves from earthquakes and ambient noise. Field observations are compared with the predicted ground motion from an accurate digital model of the topography and a 3D local velocity model. Amplification factors from the theoretical calculations are consistent with observations. The fundamental resonance of the ridge is prominently observed in the spectra of data and synthetics; however, higher‐frequency peaks are also seen primarily for sources in line with the major axis of the ridge, perhaps indicating higher resonant modes. Excitations of lateral ribs off of the main ridge are also seen at frequencies consistent with their dimensions. The favored directions of resonance are shown to be transverse to the major axes of the topographic features.

Ground motion in the presence of complex Topography II: Earthquake sources and 3D simulations

USGS Publications Warehouse

Hartzell, Stephen; Ramirez-Guzman, Leonardo; Meremonte, Mark; Leeds, Alena L.

2017-01-01

Eight seismic stations were placed in a linear array with a topographic relief of 222 m over Mission Peak in the east San Francisco Bay region for a period of one year to study topographic effects. Seventy‐two well‐recorded local earthquakes are used to calculate spectral amplitude ratios relative to a reference site. A well‐defined fundamental resonance peak is observed with individual station amplitudes following the theoretically predicted progression of larger amplitudes in the upslope direction. Favored directions of vibration are also seen that are related to the trapping of shear waves within the primary ridge dimensions. Spectral peaks above the fundamental one are also related to topographic effects but follow a more complex pattern. Theoretical predictions using a 3D velocity model and accurate topography reproduce many of the general frequency and time‐domain features of the data. Shifts in spectral frequencies and amplitude differences, however, are related to deficiencies of the model and point out the importance of contributing factors, including the shear‐wave velocity under the topographic feature, near‐surface velocity gradients, and source parameters.

Efficient calculation of open quantum system dynamics and time-resolved spectroscopy with distributed memory HEOM (DM-HEOM).

PubMed

Kramer, Tobias; Noack, Matthias; Reinefeld, Alexander; Rodríguez, Mirta; Zelinskyy, Yaroslav

2018-06-11

Time- and frequency-resolved optical signals provide insights into the properties of light-harvesting molecular complexes, including excitation energies, dipole strengths and orientations, as well as in the exciton energy flow through the complex. The hierarchical equations of motion (HEOM) provide a unifying theory, which allows one to study the combined effects of system-environment dissipation and non-Markovian memory without making restrictive assumptions about weak or strong couplings or separability of vibrational and electronic degrees of freedom. With increasing system size the exact solution of the open quantum system dynamics requires memory and compute resources beyond a single compute node. To overcome this barrier, we developed a scalable variant of HEOM. Our distributed memory HEOM, DM-HEOM, is a universal tool for open quantum system dynamics. It is used to accurately compute all experimentally accessible time- and frequency-resolved processes in light-harvesting molecular complexes with arbitrary system-environment couplings for a wide range of temperatures and complex sizes. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Efficient Processing of Data for Locating Lightning Strikes

NASA Technical Reports Server (NTRS)

Medelius, Pedro J.; Starr, Stan

2003-01-01

Two algorithms have been devised to increase the efficiency of processing of data in lightning detection and ranging (LDAR) systems so as to enable the accurate location of lightning strikes in real time. In LDAR, the location of a lightning strike is calculated by solving equations for the differences among the times of arrival (DTOAs) of the lightning signals at multiple antennas as functions of the locations of the antennas and the speed of light. The most difficult part of the problem is computing the DTOAs from digitized versions of the signals received by the various antennas. One way (a time-domain approach) to determine the DTOAs is to compute cross-correlations among variously differentially delayed replicas of the digitized signals and to select, as the DTOAs, those differential delays that yield the maximum correlations. Another way (a frequency-domain approach) to determine the DTOAs involves the computation of cross-correlations among Fourier transforms of variously differentially phased replicas of the digitized signals, along with utilization of the relationship among phase difference, time delay, and frequency.

Reliable recovery of the optical properties of multi-layer turbid media by iteratively using a layered diffusion model at multiple source-detector separations

PubMed Central

Liao, Yu-Kai; Tseng, Sheng-Hao

2014-01-01

Accurately determining the optical properties of multi-layer turbid media using a layered diffusion model is often a difficult task and could be an ill-posed problem. In this study, an iterative algorithm was proposed for solving such problems. This algorithm employed a layered diffusion model to calculate the optical properties of a layered sample at several source-detector separations (SDSs). The optical properties determined at various SDSs were mutually referenced to complete one round of iteration and the optical properties were gradually revised in further iterations until a set of stable optical properties was obtained. We evaluated the performance of the proposed method using frequency domain Monte Carlo simulations and found that the method could robustly recover the layered sample properties with various layer thickness and optical property settings. It is expected that this algorithm can work with photon transport models in frequency and time domain for various applications, such as determination of subcutaneous fat or muscle optical properties and monitoring the hemodynamics of muscle. PMID:24688828

Broadband rotor noise analyses

NASA Technical Reports Server (NTRS)

George, A. R.; Chou, S. T.

1984-01-01

The various mechanisms which generate broadband noise on a range of rotors studied include load fluctuations due to inflow turbulence, due to turbulent boundary layers passing the blades' trailing edges, and due to tip vortex formation. Existing analyses are used and extensions to them are developed to make more accurate predictions of rotor noise spectra and to determine which mechanisms are important in which circumstances. Calculations based on the various prediction methods in existing experiments were compared. The present analyses are adequate to predict the spectra from a wide variety of experiments on fans, full scale and model scale helicopter rotors, wind turbines, and propellers to within about 5 to 10 dB. Better knowledge of the inflow turbulence improves the accuracy of the predictions. Results indicate that inflow turbulence noise depends strongly on ambient conditions and dominates at low frequencies. Trailing edge noise and tip vortex noise are important at higher frequencies if inflow turbulence is weak. Boundary layer trailing edge noise, important, for large sized rotors, increases slowly with angle of attack but not as rapidly as tip vortex noise.

A method of measuring micro-impulse with torsion pendulum based on multi-beam laser heterodyne

NASA Astrophysics Data System (ADS)

Li, Yan-Chao; Wang, Chun-Hui

2012-02-01

In this paper, we propose a novel method of multi-beam laser heterodyne measurement for micro-impulse. The measurement of the micro-impulse, which is converted into the measurement of the small tuning angle of the torsion pendulum, is realized by considering the interaction between pulse laser and working medium. Based on Doppler effect and heterodyne technology, the information regarding the small tuning angle is loaded to the frequency difference of the multi-beam laser heterodyne signal by the frequency modulation of the oscillating mirror, thereby obtaining many values of the small tuning angle after the multi-beam laser heterodyne signal demodulation simultaneously. Processing these values by weighted-average, the small tuning angle can be obtained accurately and the value of the micro-impulse can eventually be calculated. Using Polyvinylchlorid+2%C as a working medium, this novel method is used to simulate the value of the micro-impulse by MATLAB which is generated by considering the interaction between the pulse laser and the working medium, the obtained result shows that the relative error of this method is just 0.5%.

Beam position monitor engineering

NASA Astrophysics Data System (ADS)

Smith, Stephen R.

1997-01-01

The design of beam position monitors often involves challenging system design choices. Position transducers must be robust, accurate, and generate adequate position signal without unduly disturbing the beam. Electronics must be reliable and affordable, usually while meeting tough requirements on precision, accuracy, and dynamic range. These requirements may be difficult to achieve simultaneously, leading the designer into interesting opportunities for optimization or compromise. Some useful techniques and tools are shown. Both finite element analysis and analytic techniques will be used to investigate quasi-static aspects of electromagnetic fields such as the impedance of and the coupling of beam to striplines or buttons. Finite-element tools will be used to understand dynamic aspects of the electromagnetic fields of beams, such as wake fields and transmission-line and cavity effects in vacuum-to-air feedthroughs. Mathematical modeling of electrical signals through a processing chain will be demonstrated, in particular to illuminate areas where neither a pure time-domain nor a pure frequency-domain analysis is obviously advantageous. Emphasis will be on calculational techniques, in particular on using both time domain and frequency domain approaches to the applicable parts of interesting problems.

Precise Estimation of Allele Frequencies of Single-Nucleotide Polymorphisms by a Quantitative SSCP Analysis of Pooled DNA

PubMed Central

Sasaki, Tomonari; Tahira, Tomoko; Suzuki, Akari; Higasa, Koichiro; Kukita, Yoji; Baba, Shingo; Hayashi, Kenshi

2001-01-01

We show that single-nucleotide polymorphisms (SNPs) of moderate to high heterozygosity (minor allele frequencies >10%) can be efficiently detected, and their allele frequencies accurately estimated, by pooling the DNA samples and applying a capillary-based SSCP analysis. In this method, alleles are separated into peaks, and their frequencies can be reliably and accurately quantified from their peak heights (SD <1.8%). We found that as many as 40% of publicly available SNPs that were analyzed by this method have widely differing allele frequency distributions among groups of different ethnicity (parents of Centre d'Etude Polymorphisme Humaine families vs. Japanese individuals). These results demonstrate the effectiveness of the present pooling method in the reevaluation of candidate SNPs that have been collected by examination of limited numbers of individuals. The method should also serve as a robust quantitative technique for studies in which a precise estimate of SNP allele frequencies is essential—for example, in linkage disequilibrium analysis. PMID:11083945

High sensitivity of p-modes near the acoustic cutoff frequency to solar model parameters

NASA Technical Reports Server (NTRS)

Guenther, D. B.

1991-01-01

The p-mode frequencies of low l have been calculated for solar models with initial helium mass fraction varying from Y = 0.2753-0.2875. The differences in frequency of the p-modes in the frequency range, 2500-4500 microHz, do not exceed 1-5 microHz among the models. But in the vicinity of the acoustic cutoff frequency, near 5000 microHz the p-mode frequency differences are enhanced by a factor of 4. The enhanced sensitivity of p-modes near the acoustic cutoff frequency was further tested by calculating and comparing p-mode frequencies of low l for two solar models one incorporating the Eddington T-tau relation and the other the Krishna Swamy T-tau relation. Again, it is found that p-modes with frequencies near the acoustic cutoff frequency show a significant increase in sensitivity to the different T-tau relations, compared to lower frequency p-modes. It is noted that frequencies above the acoustic cutoff frequency are complex, hence, cannot be modeled by the adiabatic pulsation code (assumes real eigenfrequencies) used in these calculations.

Microwave structure for the propiolic acid-formic acid complex.

PubMed

Kukolich, Stephen G; Mitchell, Erik G; Carey, Spencer J; Sun, Ming; Sargus, Bryan A

2013-10-03

New microwave spectra were measured to obtain rotational constants and centrifugal distortion constants for the DCCCOOH···HOOCH and HCCCOOD···DOOCH isotopologues. Rotational transitions were measured in the frequency range of 4.9-15.4 GHz, providing accurate rotational constants, which, combined with previous rotational constants, allowed an improved structural fit for the propiolic acid-formic acid complex. The new structural fit yields reasonably accurate orientations for both the propiolic and formic acid monomers in the complex and more accurate structural parameters describing the hydrogen bonding. The structure is planar, with a positive inertial defect of Δ = 1.33 amu Å(2). The experimental structure exhibits a greater asymmetry for the two hydrogen bond lengths than was obtained from the ab initio mp2 calculations. The best-fit hydrogen bond lengths have an r(O1-H1···O4) of 1.64 Å and an r(O3-H2···O2) of 1.87 Å. The average of the two hydrogen bond lengths is r(av)(exp) = 1.76 Å, in good agreement with r(av)(theory) = 1.72 Å. The center of mass separation of the monomers is R(CM) = 3.864 Å. Other structural parameters from the least-squares fit using the experimental rotational constants are compared with theoretical values. The spectra were obtained using two different pulsed beam Fourier transform microwave spectrometers.

A Fast and Accurate Method of Radiation Hydrodynamics Calculation in Spherical Symmetry

NASA Astrophysics Data System (ADS)

Stamer, Torsten; Inutsuka, Shu-ichiro

2018-06-01

We develop a new numerical scheme for solving the radiative transfer equation in a spherically symmetric system. This scheme does not rely on any kind of diffusion approximation, and it is accurate for optically thin, thick, and intermediate systems. In the limit of a homogeneously distributed extinction coefficient, our method is very accurate and exceptionally fast. We combine this fast method with a slower but more generally applicable method to describe realistic problems. We perform various test calculations, including a simplified protostellar collapse simulation. We also discuss possible future improvements.

IR spectroscopy as a source of data on bond strengths

NASA Astrophysics Data System (ADS)

Finkelshtein, E. I.; Shamsiev, R. S.

2018-02-01

The aim of this work is the estimation of double bond strength, namely Cdbnd O bonds in ketones and aldehydes and Cdbnd C bonds in various compounds. By the breaking of these bonds one or both fragments formed are carbenes, for which experimental data on the enthalpies of formation (ΔHf298) are scarce. Thus for the estimation of ΔHf298 of the corresponding carbenes, the empirical equations were proposed based on different approximations. In addition, a quantum chemical calculations of the ΔHf298 values of carbenes were performed, and the data obtained were compared with experimental values and the results of earlier calculations. Equations for the calculation of Cdbnd O bond strengths of different ketones and aldehydes from the corresponding stretching frequencies ν(Cdbnd O) were derived. Using the proposed equations, the strengths of Cdbnd O bonds of 25 ketones and 12 conjugated aldehydes, as well as Cdbnd C bonds of 13 hydrocarbons and 7 conjugated aldehydes were estimated for the first time. Linear correlations of Cdbnd C and Cdbnd O bond strengths with the bond lengths were established, and the equations permitting the estimation of the double bond strengths and lengths with acceptable accuracy were obtained. Also, the strength of central Cdbnd C bond of stilbene was calculated for the first time. The uncertainty of the strengths of double bonds obtained may be regarded as accurate ±10-15 kJ/mol.

HIFU Transducer Characterization Using a Robust Needle Hydrophone

NASA Astrophysics Data System (ADS)

Howard, Samuel M.; Zanelli, Claudio I.

2007-05-01

A robust needle hydrophone has been developed for HIFU transducer characterization and reported on earlier. After a brief review of the hydrophone design and performance, we demonstrate its use to characterize a 1.5 MHz, 10 cm diameter, F-number 1.5 spherically focused source driven to exceed an intensity of 1400 W/cm2at its focus. Quantitative characterization of this source at high powers is assisted by deconvolving the hydrophone's calibrated frequency response in order to accurately reflect the contribution of harmonics generated by nonlinear propagation in the water testing environment. Results are compared to measurements with a membrane hydrophone at 0.3% duty cycle and to theoretical calculations, using measurements of the field at the source's radiating surface as input to a numerical solution of the KZK equation.

Ab initio atomic recombination reaction energetics on model heat shield surfaces

NASA Technical Reports Server (NTRS)

Senese, Fredrick; Ake, Robert

1992-01-01

Ab initio quantum mechanical calculations on small hydration complexes involving the nitrate anion are reported. The self-consistent field method with accurate basis sets has been applied to compute completely optimized equilibrium geometries, vibrational frequencies, thermochemical parameters, and stable site labilities of complexes involving 1, 2, and 3 waters. The most stable geometries in the first hydration shell involve in-plane waters bridging pairs of nitrate oxygens with two equal and bent hydrogen bonds. A second extremely labile local minimum involves out-of-plane waters with a single hydrogen bond and lies about 2 kcal/mol higher. The potential in the region of the second minimum is extremely flat and qualitatively sensitive to changes in the basis set; it does not correspond to a true equilibrium structure.

INFOS: spectrum fitting software for NMR analysis.

PubMed

Smith, Albert A

2017-02-01

Software for fitting of NMR spectra in MATLAB is presented. Spectra are fitted in the frequency domain, using Fourier transformed lineshapes, which are derived using the experimental acquisition and processing parameters. This yields more accurate fits compared to common fitting methods that use Lorentzian or Gaussian functions. Furthermore, a very time-efficient algorithm for calculating and fitting spectra has been developed. The software also performs initial peak picking, followed by subsequent fitting and refinement of the peak list, by iteratively adding and removing peaks to improve the overall fit. Estimation of error on fitting parameters is performed using a Monte-Carlo approach. Many fitting options allow the software to be flexible enough for a wide array of applications, while still being straightforward to set up with minimal user input.

Correlation lengths of the wigner-crystal order in a two-dimensional electron system at high magnetic fields.

PubMed

Ye, P D; Engel, L W; Tsui, D C; Lewis, R M; Pfeiffer, L N; West, K

2002-10-21

The insulator terminating the fractional quantum Hall series at low Landau level filling nu is generally taken to be a pinned Wigner crystal (WC), and exhibits a microwave resonance that is interpreted as a WC pinning mode. For a high quality sample at several densities, n, we find maxima in resonance peak frequency, f(pk), vs magnetic field, B. L, the correlation length of WC order, is calculated from f(pk). For each n, L vs nu tends at low nu toward a line with positive intercept; the fit is accurate over as much as a factor of 5 range of nu. The linear behavior is interpreted as due to B compressing the electron wave functions, to alter the effective electron-impurity interaction.

Comment on "Hearing the signal of dark sectors with gravitational wave detectors"

NASA Astrophysics Data System (ADS)

Huang, Da; Lu, Bo-Qiang

2018-03-01

We revisit the calculation of the gravitational wave spectra generated in a classically scale-invariant S U (2 ) gauge sector with a scalar field in the adjoint representation, as discussed by J. Jaeckel, et al. The finite-temperature potential at 1-loop level can induce a strong first-order phase transition, during which gravitational waves can be generated. With the accurate numerical computation of the on-shell Euclidean actions of the nucleation bubbles, we find that the triangle approximation employed by J. Jaeckel et al. strongly distorts the actual potential near its maximum and thus greatly underestimates the action values. As a result, the gravitational wave spectra predicted by J. Jaeckel et al. deviate significantly from the exact ones in peak frequencies and shapes.

Inference Control Mechanism for Statistical Database: Frequency-Imposed Data Distortions.

ERIC Educational Resources Information Center

Liew, Chong K.; And Others

1985-01-01

Introduces two data distortion methods (Frequency-Imposed Distortion, Frequency-Imposed Probability Distortion) and uses a Monte Carlo study to compare their performance with that of other distortion methods (Point Distortion, Probability Distortion). Indications that data generated by these two methods produce accurate statistics and protect…

Finite-frequency structural sensitivities of short-period compressional body waves

NASA Astrophysics Data System (ADS)

Fuji, Nobuaki; Chevrot, Sébastien; Zhao, Li; Geller, Robert J.; Kawai, Kenji

2012-07-01

We present an extension of the method recently introduced by Zhao & Chevrot for calculating Fréchet kernels from a precomputed database of strain Green's tensors by normal mode summation. The extension involves two aspects: (1) we compute the strain Green's tensors using the Direct Solution Method, which allows us to go up to frequencies as high as 1 Hz; and (2) we develop a spatial interpolation scheme so that the Green's tensors can be computed with a relatively coarse grid, thus improving the efficiency in the computation of the sensitivity kernels. The only requirement is that the Green's tensors be computed with a fine enough spatial sampling rate to avoid spatial aliasing. The Green's tensors can then be interpolated to any location inside the Earth, avoiding the need to store and retrieve strain Green's tensors for a fine sampling grid. The interpolation scheme not only significantly reduces the CPU time required to calculate the Green's tensor database and the disk space to store it, but also enhances the efficiency in computing the kernels by reducing the number of I/O operations needed to retrieve the Green's tensors. Our new implementation allows us to calculate sensitivity kernels for high-frequency teleseismic body waves with very modest computational resources such as a laptop. We illustrate the potential of our approach for seismic tomography by computing traveltime and amplitude sensitivity kernels for high frequency P, PKP and Pdiff phases. A comparison of our PKP kernels with those computed by asymptotic ray theory clearly shows the limits of the latter. With ray theory, it is not possible to model waves diffracted by internal discontinuities such as the core-mantle boundary, and it is also difficult to compute amplitudes for paths close to the B-caustic of the PKP phase. We also compute waveform partial derivatives for different parts of the seismic wavefield, a key ingredient for high resolution imaging by waveform inversion. Our computations of partial derivatives in the time window where PcP precursors are commonly observed show that the distribution of sensitivity is complex and counter-intuitive, with a large contribution from the mid-mantle region. This clearly emphasizes the need to use accurate and complete partial derivatives in waveform inversion.

Metrology for terahertz time-domain spectrometers

NASA Astrophysics Data System (ADS)

Molloy, John F.; Naftaly, Mira

2015-12-01

In recent years the terahertz time-domain spectrometer (THz TDS) [1] has emerged as a key measurement device for spectroscopic investigations in the frequency range of 0.1-5 THz. To date, almost every type of material has been studied using THz TDS, including semiconductors, ceramics, polymers, metal films, liquid crystals, glasses, pharmaceuticals, DNA molecules, proteins, gases, composites, foams, oils, and many others. Measurements with a TDS are made in the time domain; conversion from the time domain data to a frequency spectrum is achieved by applying the Fourier Transform, calculated numerically using the Fast Fourier Transform (FFT) algorithm. As in many other types of spectrometer, THz TDS requires that the sample data be referenced to similarly acquired data with no sample present. Unlike frequency-domain spectrometers which detect light intensity and measure absorption spectra, a TDS records both amplitude and phase information, and therefore yields both the absorption coefficient and the refractive index of the sample material. The analysis of the data from THz TDS relies on the assumptions that: a) the frequency scale is accurate; b) the measurement of THz field amplitude is linear; and c) that the presence of the sample does not affect the performance characteristics of the instrument. The frequency scale of a THz TDS is derived from the displacement of the delay line; via FFT, positioning errors may give rise to frequency errors that are difficult to quantify. The measurement of the field amplitude in a THz TDS is required to be linear with a dynamic range of the order of 10 000. And attention must be given to the sample positioning and handling in order to avoid sample-related errors.

Continuity vs. the Crowd-Tradeoffs Between Continuous and Intermittent Citizen Hydrology Streamflow Observations.

PubMed

Davids, Jeffrey C; van de Giesen, Nick; Rutten, Martine

2017-07-01

Hydrologic data has traditionally been collected with permanent installations of sophisticated and accurate but expensive monitoring equipment at limited numbers of sites. Consequently, observation frequency and costs are high, but spatial coverage of the data is limited. Citizen Hydrology can possibly overcome these challenges by leveraging easily scaled mobile technology and local residents to collect hydrologic data at many sites. However, understanding of how decreased observational frequency impacts the accuracy of key streamflow statistics such as minimum flow, maximum flow, and runoff is limited. To evaluate this impact, we randomly selected 50 active United States Geological Survey streamflow gauges in California. We used 7 years of historical 15-min flow data from 2008 to 2014 to develop minimum flow, maximum flow, and runoff values for each gauge. To mimic lower frequency Citizen Hydrology observations, we developed a bootstrap randomized subsampling with replacement procedure. We calculated the same statistics, and their respective distributions, from 50 subsample iterations with four different subsampling frequencies ranging from daily to monthly. Minimum flows were estimated within 10% for half of the subsample iterations at 39 (daily) and 23 (monthly) of the 50 sites. However, maximum flows were estimated within 10% at only 7 (daily) and 0 (monthly) sites. Runoff volumes were estimated within 10% for half of the iterations at 44 (daily) and 12 (monthly) sites. Watershed flashiness most strongly impacted accuracy of minimum flow, maximum flow, and runoff estimates from subsampled data. Depending on the questions being asked, lower frequency Citizen Hydrology observations can provide useful hydrologic information.

Image phase shift invariance based cloud motion displacement vector calculation method for ultra-short-term solar PV power forecasting

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Fei; Zhen, Zhao; Liu, Chun

Irradiance received on the earth's surface is the main factor that affects the output power of solar PV plants, and is chiefly determined by the cloud distribution seen in a ground-based sky image at the corresponding moment in time. It is the foundation for those linear extrapolation-based ultra-short-term solar PV power forecasting approaches to obtain the cloud distribution in future sky images from the accurate calculation of cloud motion displacement vectors (CMDVs) by using historical sky images. Theoretically, the CMDV can be obtained from the coordinate of the peak pulse calculated from a Fourier phase correlation theory (FPCT) method throughmore » the frequency domain information of sky images. The peak pulse is significant and unique only when the cloud deformation between two consecutive sky images is slight enough, which is likely possible for a very short time interval (such as 1?min or shorter) with common changes in the speed of cloud. Sometimes, there will be more than one pulse with similar values when the deformation of the clouds between two consecutive sky images is comparatively obvious under fast changing cloud speeds. This would probably lead to significant errors if the CMDVs were still only obtained from the single coordinate of the peak value pulse. However, the deformation estimation of clouds between two images and its influence on FPCT-based CMDV calculations are terrifically complex and difficult because the motion of clouds is complicated to describe and model. Therefore, to improve the accuracy and reliability under these circumstances in a simple manner, an image-phase-shift-invariance (IPSI) based CMDV calculation method using FPCT is proposed for minute time scale solar power forecasting. First, multiple different CMDVs are calculated from the corresponding consecutive images pairs obtained through different synchronous rotation angles compared to the original images by using the FPCT method. Second, the final CMDV is generated from all of the calculated CMDVs through a centroid iteration strategy based on its density and distance distribution. Third, the influence of different rotation angle resolution on the final CMDV is analyzed as a means of parameter estimation. Simulations under various scenarios including both thick and thin clouds conditions indicated that the proposed IPSI-based CMDV calculation method using FPCT is more accurate and reliable than the original FPCT method, optimal flow (OF) method, and particle image velocimetry (PIV) method.« less

Image phase shift invariance based cloud motion displacement vector calculation method for ultra-short-term solar PV power forecasting

DOE PAGES

Wang, Fei; Zhen, Zhao; Liu, Chun; ...

2017-12-18

Irradiance received on the earth's surface is the main factor that affects the output power of solar PV plants, and is chiefly determined by the cloud distribution seen in a ground-based sky image at the corresponding moment in time. It is the foundation for those linear extrapolation-based ultra-short-term solar PV power forecasting approaches to obtain the cloud distribution in future sky images from the accurate calculation of cloud motion displacement vectors (CMDVs) by using historical sky images. Theoretically, the CMDV can be obtained from the coordinate of the peak pulse calculated from a Fourier phase correlation theory (FPCT) method throughmore » the frequency domain information of sky images. The peak pulse is significant and unique only when the cloud deformation between two consecutive sky images is slight enough, which is likely possible for a very short time interval (such as 1?min or shorter) with common changes in the speed of cloud. Sometimes, there will be more than one pulse with similar values when the deformation of the clouds between two consecutive sky images is comparatively obvious under fast changing cloud speeds. This would probably lead to significant errors if the CMDVs were still only obtained from the single coordinate of the peak value pulse. However, the deformation estimation of clouds between two images and its influence on FPCT-based CMDV calculations are terrifically complex and difficult because the motion of clouds is complicated to describe and model. Therefore, to improve the accuracy and reliability under these circumstances in a simple manner, an image-phase-shift-invariance (IPSI) based CMDV calculation method using FPCT is proposed for minute time scale solar power forecasting. First, multiple different CMDVs are calculated from the corresponding consecutive images pairs obtained through different synchronous rotation angles compared to the original images by using the FPCT method. Second, the final CMDV is generated from all of the calculated CMDVs through a centroid iteration strategy based on its density and distance distribution. Third, the influence of different rotation angle resolution on the final CMDV is analyzed as a means of parameter estimation. Simulations under various scenarios including both thick and thin clouds conditions indicated that the proposed IPSI-based CMDV calculation method using FPCT is more accurate and reliable than the original FPCT method, optimal flow (OF) method, and particle image velocimetry (PIV) method.« less

Task-specific performance effects with different numeric keypad layouts.

PubMed

Armand, Jenny T; Redick, Thomas S; Poulsen, Joan R

2014-07-01

Two commonly used keypad arrangements are the telephone and calculator layouts. The purpose of this study was to determine if entering different types of numeric information was quicker and more accurate with the telephone or the calculator layout on a computer keyboard numeric keypad. Fifty-seven participants saw a 10-digit numeric stimulus to type with a computer number keypad as quickly and as accurately as possible. Stimuli were presented in either a numerical [1,234,567,890] or phone [(123) 456-7890] format. The results indicated that participants' memory of the layout for the arrangement of keys on a telephone was significantly better than the layout of a calculator. In addition, the results showed that participants were more accurate when entering stimuli using the calculator keypad layout. Critically, participants' response times showed an interaction of stimulus format and keypad layout: participants were specifically slowed when entering numeric stimuli using a telephone keypad layout. Responses made using the middle row of keys were faster and more accurate than responses using the top and bottom row of keys. Implications for keypad design and cell phone usage are discussed. Copyright © 2013 Elsevier Ltd and The Ergonomics Society. All rights reserved.

Vertical Cloud Climatology During TC4 Derived from High-Altitude Aircraft Merged Lidar and Radar Profiles

NASA Technical Reports Server (NTRS)

Hlavka, Dennis; Tian, Lin; Hart, William; Li, Lihua; McGill, Matthew; Heymsfield, Gerald

2009-01-01

Aircraft lidar works by shooting laser pulses toward the earth and recording the return time and intensity of any of the light returning to the aircraft after scattering off atmospheric particles and/or the Earth s surface. The scattered light signatures can be analyzed to tell the exact location of cloud and aerosol layers and, with the aid of a few optical assumptions, can be analyzed to retrieve estimates of optical properties such as atmospheric transparency. Radar works in a similar fashion except it sends pulses toward earth at a much larger wavelength than lidar. Radar records the return time and intensity of cloud or rain reflection returning to the aircraft. Lidar can measure scatter from optically thin cirrus and aerosol layers whose particles are too small for the radar to detect. Radar can provide reflection profiles through thick cloud layers of larger particles that lidar cannot penetrate. Only after merging the two instrument products can accurate measurements of the locations of all layers in the full atmospheric column be achieved. Accurate knowledge of the vertical distribution of clouds is important information for understanding the Earth/atmosphere radiative balance and for improving weather/climate forecast models. This paper describes one such merged data set developed from the Tropical Composition, Cloud and Climate Coupling (TC4) experiment based in Costa Rica in July-August 2007 using the nadir viewing Cloud Physics Lidar (CPL) and the Cloud Radar System (CRS) on board the NASA ER-2 aircraft. Statistics were developed concerning cloud probability through the atmospheric column and frequency of the number of cloud layers. These statistics were calculated for the full study area, four sub-regions, and over land compared to over ocean across all available flights. The results are valid for the TC4 experiment only, as preferred cloud patterns took priority during mission planning. The TC4 Study Area was a very cloudy region, with cloudy profiles occurring 94 percent of the time during the ER-2 flights. One to three cloud layers were common, with the average calculated at 2.03 layers per profile. The upper troposphere had a cloud frequency generally over 30%, reaching 42 percent near 13 km during the study. There were regional differences. The Caribbean was much clearer than the Pacific regions. Land had a much higher frequency of high clouds than ocean areas. One region just south and west of Panama had a high probability of clouds below 15 km altitude with the frequency never dropping below 25% and reaching a maximum of 60% at 11-13 km altitude. These cloud statistics will help characterize the cloud volume for TC4 scientists as they try to understand the complexities of the tropical atmosphere.

Design and Measurement of a Digital Phase Locked BWO for Accurately Extracting the Quality Factors in a Biconcave Resonator System

NASA Astrophysics Data System (ADS)

Gao, Yuanci; Charles, Jones R.; Yu, Guofen; Jyotsna, Dutta M.

2012-03-01

A long loop phase locked backward-wave oscillator (BWO) for a high quality factor resonator system operating at D-band frequencies (130-170GHz) was described, the phase noise of the phased locked BWO was analyzed and measured at typical frequencies. When it used with a high quality factor open resonator for measuring the quality factor of simple harmonic resonators based on the magnitude transfer characteristic, this system has proven to be capable of accurate measuring the quality factor as high as 0.8 million with an uncertainty of less than 1.3% (Lorentzian fitting) at typical frequencies in the range of 130GHz-170GHz.

MDCT quantification is the dominant parameter in decision–making regarding chest tube drainage for stable patients with traumatic pneumothorax

PubMed Central

Cai, Wenli; Lee, June-Goo; Fikry, Karim; Yoshida, Hiroyuki; Novelline, Robert; de Moya, Marc

2013-01-01

It is commonly believed that the size of a pneumothorax is an important determinant of treatment decision, in particular regarding whether chest tube drainage (CTD) is required. However, the volumetric quantification of pneumothoraces has not routinely been performed in clinics. In this paper, we introduced an automated computer-aided volumetry (CAV) scheme for quantification of volume of pneumothoraces in chest multi-detect CT (MDCT) images. Moreover, we investigated the impact of accurate volume of pneumothoraces in the improvement of the performance in decision-making regarding CTD in the management of traumatic pneumothoraces. For this purpose, an occurrence frequency map was calculated for quantitative analysis of the importance of each clinical parameter in the decision-making regarding CTD by a computer simulation of decision-making using a genetic algorithm (GA) and a support vector machine (SVM). A total of 14 clinical parameters, including volume of pneumothorax calculated by our CAV scheme, was collected as parameters available for decision-making. The results showed that volume was the dominant parameter in decision-making regarding CTD, with an occurrence frequency value of 1.00. The results also indicated that the inclusion of volume provided the best performance that was statistically significant compared to the other tests in which volume was excluded from the clinical parameters. This study provides the scientific evidence for the application of CAV scheme in MDCT volumetric quantification of pneumothoraces in the management of clinically stable chest trauma patients with traumatic pneumothorax. PMID:22560899

Noise/spike detection in phonocardiogram signal as a cyclic random process with non-stationary period interval.

PubMed

Naseri, H; Homaeinezhad, M R; Pourkhajeh, H

2013-09-01

The major aim of this study is to describe a unified procedure for detecting noisy segments and spikes in transduced signals with a cyclic but non-stationary periodic nature. According to this procedure, the cycles of the signal (onset and offset locations) are detected. Then, the cycles are clustered into a finite number of groups based on appropriate geometrical- and frequency-based time series. Next, the median template of each time series of each cluster is calculated. Afterwards, a correlation-based technique is devised for making a comparison between a test cycle feature and the associated time series of each cluster. Finally, by applying a suitably chosen threshold for the calculated correlation values, a segment is prescribed to be either clean or noisy. As a key merit of this research, the procedure can introduce a decision support for choosing accurately orthogonal-expansion-based filtering or to remove noisy segments. In this paper, the application procedure of the proposed method is comprehensively described by applying it to phonocardiogram (PCG) signals for finding noisy cycles. The database consists of 126 records from several patients of a domestic research station acquired by a 3M Littmann(®) 3200, 4KHz sampling frequency electronic stethoscope. By implementing the noisy segments detection algorithm with this database, a sensitivity of Se=91.41% and a positive predictive value, PPV=92.86% were obtained based on physicians assessments. Copyright © 2013 Elsevier Ltd. All rights reserved.

Digitized Speech Characteristics in Patients with Maxillectomy Defects.

PubMed

Elbashti, Mahmoud E; Sumita, Yuka I; Hattori, Mariko; Aswehlee, Amel M; Taniguchi, Hisashi

2017-12-06

Accurate evaluation of speech characteristics through formant frequency measurement is important for proper speech rehabilitation in patients after maxillectomy. This study aimed to evaluate the utility of digital acoustic analysis and vowel pentagon space for the prediction of speech ability after maxillectomy, by comparing the acoustic characteristics of vowel articulation in three classes of maxillectomy defects. Aramany's classifications I, II, and IV were used to group 27 male patients after maxillectomy. Digital acoustic analysis of five Japanese vowels-/a/, /e/, /i/, /o/, and /u/-was performed using a speech analysis system. First formant (F1) and second formant (F2) frequencies were calculated using an autocorrelation method. Data were plotted on an F1-F2 plane for each patient, and the F1 and F2 ranges were calculated. The vowel pentagon spaces were also determined. One-way ANOVA was applied to compare all results between the three groups. Class II maxillectomy patients had a significantly higher F2 range than did Class I and Class IV patients (p = 0.002). In contrast, there was no significant difference in the F1 range between the three classes. The vowel pentagon spaces were significantly larger in class II maxillectomy patients than in Class I and Class IV patients (p = 0.014). The results of this study indicate that the acoustic characteristics of maxillectomy patients are affected by the defect area. This finding may provide information for obturator design based on vowel articulation and defect class. © 2017 by the American College of Prosthodontists.