Sample records for accurate frequency calculations

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. Accurate quantum chemical calculations

    NASA Technical Reports Server (NTRS)

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

    1989-01-01

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

  6. Accurate radiative transfer calculations for layered media.

    PubMed

    Selden, Adrian C

    2016-07-01

    Simple yet accurate results for radiative transfer in layered media with discontinuous refractive index are obtained by the method of K-integrals. These are certain weighted integrals applied to the angular intensity distribution at the refracting boundaries. The radiative intensity is expressed as the sum of the asymptotic angular intensity distribution valid in the depth of the scattering medium and a transient term valid near the boundary. Integrated boundary equations are obtained, yielding simple linear equations for the intensity coefficients, enabling the angular emission intensity and the diffuse reflectance (albedo) and transmittance of the scattering layer to be calculated without solving the radiative transfer equation directly. Examples are given of half-space, slab, interface, and double-layer calculations, and extensions to multilayer systems are indicated. The K-integral method is orders of magnitude more accurate than diffusion theory and can be applied to layered scattering media with a wide range of scattering albedos, with potential applications to biomedical and ocean optics.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. Accurate sub-millimetre rest frequencies for HOCO+ and DOCO+ ions

    NASA Astrophysics Data System (ADS)

    Bizzocchi, L.; Lattanzi, V.; Laas, J.; Spezzano, S.; Giuliano, B. M.; Prudenzano, D.; Endres, C.; Sipilä, O.; Caselli, P.

    2017-06-01

    Context. HOCO+ is a polar molecule that represents a useful proxy for its parent molecule CO2, which is not directly observable in the cold interstellar medium. This cation has been detected towards several lines of sight, including massive star forming regions, protostars, and cold cores. Despite the obvious astrochemical relevance, protonated CO2 and its deuterated variant, DOCO+, still lack an accurate spectroscopic characterisation. Aims: The aim of this work is to extend the study of the ground-state pure rotational spectra of HOCO+ and DOCO+ well into the sub-millimetre region. Methods: Ground-state transitions have been recorded in the laboratory using a frequency-modulation absorption spectrometer equipped with a free-space glow-discharge cell. The ions were produced in a low-density, magnetically confined plasma generated in a suitable gas mixture. The ground-state spectra of HOCO+ and DOCO+ have been investigated in the 213-967 GHz frequency range; 94 new rotational transitions have been detected. Additionally, 46 line positions taken from the literature have been accurately remeasured. Results: The newly measured lines have significantly enlarged the available data sets for HOCO+ and DOCO+, thus enabling the determination of highly accurate rotational and centrifugal distortion parameters. Our analysis shows that all HOCO+ lines with Ka ≥ 3 are perturbed by a ro-vibrational interaction that couples the ground state with the v5 = 1 vibrationally excited state. This resonance has been explicitly treated in the analysis in order to obtain molecular constants with clear physical meaning. Conclusions: The improved sets of spectroscopic parameters provide enhanced lists of very accurate sub-millimetre rest frequencies of HOCO+ and DOCO+ for astrophysical applications. These new data challenge a recent tentative identification of DOCO+ towards a pre-stellar core. Supplementary tables are only available at the CDS via anonymous ftp to http

  14. The calculation of molecular Eigen-frequencies

    NASA Technical Reports Server (NTRS)

    Lindemann, F. A.

    1984-01-01

    A method of determining molecular eigen-frequencies based on the function of Einstein expressing the variation of the atomic heat of various elements is proposed. It is shown that the same equation can be utilized to calculate both atomic heat and optically identifiably eigen-frequencies - at least to an order of magnitude - suggesting that in both cases the same oscillating structure is responsible.

  15. Accurate atomistic first-principles calculations of electronic stopping

    DOE PAGES

    Schleife, André; Kanai, Yosuke; Correa, Alfredo A.

    2015-01-20

    In this paper, we show that atomistic first-principles calculations based on real-time propagation within time-dependent density functional theory are capable of accurately describing electronic stopping of light projectile atoms in metal hosts over a wide range of projectile velocities. In particular, we employ a plane-wave pseudopotential scheme to solve time-dependent Kohn-Sham equations for representative systems of H and He projectiles in crystalline aluminum. This approach to simulate nonadiabatic electron-ion interaction provides an accurate framework that allows for quantitative comparison with experiment without introducing ad hoc parameters such as effective charges, or assumptions about the dielectric function. Finally, our work clearlymore » shows that this atomistic first-principles description of electronic stopping is able to disentangle contributions due to tightly bound semicore electrons and geometric aspects of the stopping geometry (channeling versus off-channeling) in a wide range of projectile velocities.« less

  16. 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.

  17. 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.

  18. Accurate pressure gradient calculations in hydrostatic atmospheric models

    NASA Technical Reports Server (NTRS)

    Carroll, John J.; Mendez-Nunez, Luis R.; Tanrikulu, Saffet

    1987-01-01

    A method for the accurate calculation of the horizontal pressure gradient acceleration in hydrostatic atmospheric models is presented which is especially useful in situations where the isothermal surfaces are not parallel to the vertical coordinate surfaces. The present method is shown to be exact if the potential temperature lapse rate is constant between the vertical pressure integration limits. The technique is applied to both the integration of the hydrostatic equation and the computation of the slope correction term in the horizontal pressure gradient. A fixed vertical grid and a dynamic grid defined by the significant levels in the vertical temperature distribution are employed.

  19. High Frequency QRS ECG Accurately Detects Cardiomyopathy

    NASA Technical Reports Server (NTRS)

    Schlegel, Todd T.; Arenare, Brian; Poulin, Gregory; Moser, Daniel R.; Delgado, Reynolds

    2005-01-01

    High frequency (HF, 150-250 Hz) analysis over the entire QRS interval of the ECG is more sensitive than conventional ECG for detecting myocardial ischemia. However, the accuracy of HF QRS ECG for detecting cardiomyopathy is unknown. We obtained simultaneous resting conventional and HF QRS 12-lead ECGs in 66 patients with cardiomyopathy (EF = 23.2 plus or minus 6.l%, mean plus or minus SD) and in 66 age- and gender-matched healthy controls using PC-based ECG software recently developed at NASA. The single most accurate ECG parameter for detecting cardiomyopathy was an HF QRS morphological score that takes into consideration the total number and severity of reduced amplitude zones (RAZs) present plus the clustering of RAZs together in contiguous leads. This RAZ score had an area under the receiver operator curve (ROC) of 0.91, and was 88% sensitive, 82% specific and 85% accurate for identifying cardiomyopathy at optimum score cut-off of 140 points. Although conventional ECG parameters such as the QRS and QTc intervals were also significantly longer in patients than controls (P less than 0.001, BBBs excluded), these conventional parameters were less accurate (area under the ROC = 0.77 and 0.77, respectively) than HF QRS morphological parameters for identifying underlying cardiomyopathy. The total amplitude of the HF QRS complexes, as measured by summed root mean square voltages (RMSVs), also differed between patients and controls (33.8 plus or minus 11.5 vs. 41.5 plus or minus 13.6 mV, respectively, P less than 0.003), but this parameter was even less accurate in distinguishing the two groups (area under ROC = 0.67) than the HF QRS morphologic and conventional ECG parameters. Diagnostic accuracy was optimal (86%) when the RAZ score from the HF QRS ECG and the QTc interval from the conventional ECG were used simultaneously with cut-offs of greater than or equal to 40 points and greater than or equal to 445 ms, respectively. In conclusion 12-lead HF QRS ECG employing

  20. 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.

  1. 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

  2. Accurate quasiparticle calculation of x-ray photoelectron spectra of solids

    NASA Astrophysics Data System (ADS)

    Aoki, Tsubasa; Ohno, Kaoru

    2018-05-01

    It has been highly desired to provide an accurate and reliable method to calculate core electron binding energies (CEBEs) of crystals and to understand the final state screening effect on a core hole in high resolution x-ray photoelectron spectroscopy (XPS), because the ΔSCF method cannot be simply used for bulk systems. We propose to use the quasiparticle calculation based on many-body perturbation theory for this problem. In this study, CEBEs of band-gapped crystals, silicon, diamond, β-SiC, BN, and AlP, are investigated by means of the GW approximation (GWA) using the full ω integration and compared with the preexisting XPS data. The screening effect on a deep core hole is also investigated in detail by evaluating the relaxation energy (RE) from the core and valence contributions separately. Calculated results show that not only the valence electrons but also the core electrons have an important contribution to the RE, and the GWA have a tendency to underestimate CEBEs due to the excess RE. This underestimation can be improved by introducing the self-screening correction to the GWA. The resulting C1s, B1s, N1s, Si2p, and Al2p CEBEs are in excellent agreement with the experiments within 1 eV absolute error range. The present self-screening corrected GW approach has the capability to achieve the highly accurate prediction of CEBEs without any empirical parameter for band-gapped crystals, and provide a more reliable theoretical approach than the conventional ΔSCF-DFT method.

  3. Accurate quasiparticle calculation of x-ray photoelectron spectra of solids.

    PubMed

    Aoki, Tsubasa; Ohno, Kaoru

    2018-05-31

    It has been highly desired to provide an accurate and reliable method to calculate core electron binding energies (CEBEs) of crystals and to understand the final state screening effect on a core hole in high resolution x-ray photoelectron spectroscopy (XPS), because the ΔSCF method cannot be simply used for bulk systems. We propose to use the quasiparticle calculation based on many-body perturbation theory for this problem. In this study, CEBEs of band-gapped crystals, silicon, diamond, β-SiC, BN, and AlP, are investigated by means of the GW approximation (GWA) using the full ω integration and compared with the preexisting XPS data. The screening effect on a deep core hole is also investigated in detail by evaluating the relaxation energy (RE) from the core and valence contributions separately. Calculated results show that not only the valence electrons but also the core electrons have an important contribution to the RE, and the GWA have a tendency to underestimate CEBEs due to the excess RE. This underestimation can be improved by introducing the self-screening correction to the GWA. The resulting C1s, B1s, N1s, Si2p, and Al2p CEBEs are in excellent agreement with the experiments within 1 eV absolute error range. The present self-screening corrected GW approach has the capability to achieve the highly accurate prediction of CEBEs without any empirical parameter for band-gapped crystals, and provide a more reliable theoretical approach than the conventional ΔSCF-DFT method.

  4. Accurate millimetre and submillimetre rest frequencies for cis- and trans-dithioformic acid, HCSSH

    NASA Astrophysics Data System (ADS)

    Prudenzano, D.; Laas, J.; Bizzocchi, L.; Lattanzi, V.; Endres, C.; Giuliano, B. M.; Spezzano, S.; Palumbo, M. E.; Caselli, P.

    2018-04-01

    Context. A better understanding of sulphur chemistry is needed to solve the interstellar sulphur depletion problem. A way to achieve this goal is to study new S-bearing molecules in the laboratory, obtaining accurate rest frequencies for an astronomical search. We focus on dithioformic acid, HCSSH, which is the sulphur analogue of formic acid. Aims: The aim of this study is to provide an accurate line list of the two HCSSH trans and cis isomers in their electronic ground state and a comprehensive centrifugal distortion analysis with an extension of measurements in the millimetre and submillimetre range. Methods: We studied the two isomers in the laboratory using an absorption spectrometer employing the frequency-modulation technique. The molecules were produced directly within a free-space cell by glow discharge of a gas mixture. We measured lines belonging to the electronic ground state up to 478 GHz, with a total number of 204 and 139 new rotational transitions, respectively, for trans and cis isomers. The final dataset also includes lines in the centimetre range available from literature. Results: The extension of the measurements in the mm and submm range lead to an accurate set of rotational and centrifugal distortion parameters. This allows us to predict frequencies with estimated uncertainties as low as 5 kHz at 1 mm wavelength. Hence, the new dataset provided by this study can be used for astronomical search. Frequency lists are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/612/A56

  5. 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.

  6. 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.

  7. 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.

  8. Accurate Time/Frequency Transfer Method Using Bi-Directional WDM Transmission

    NASA Technical Reports Server (NTRS)

    Imaoka, Atsushi; Kihara, Masami

    1996-01-01

    An accurate time transfer method is proposed using b-directional wavelength division multiplexing (WDM) signal transmission along a single optical fiber. This method will be used in digital telecommunication networks and yield a time synchronization accuracy of better than 1 ns for long transmission lines over several tens of kilometers. The method can accurately measure the difference in delay between two wavelength signals caused by the chromatic dispersion of the fiber in conventional simple bi-directional dual-wavelength frequency transfer methods. We describe the characteristics of this difference in delay and then show that the accuracy of the delay measurements can be obtained below 0.1 ns by transmitting 156 Mb/s times reference signals of 1.31 micrometer and 1.55 micrometers along a 50 km fiber using the proposed method. The sub-nanosecond delay measurement using the simple bi-directional dual-wavelength transmission along a 100 km fiber with a wavelength spacing of 1 nm in the 1.55 micrometer range is also shown.

  9. 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...

  10. Improved patient size estimates for accurate dose calculations in abdomen computed tomography

    NASA Astrophysics Data System (ADS)

    Lee, Chang-Lae

    2017-07-01

    The radiation dose of CT (computed tomography) is generally represented by the CTDI (CT dose index). CTDI, however, does not accurately predict the actual patient doses for different human body sizes because it relies on a cylinder-shaped head (diameter : 16 cm) and body (diameter : 32 cm) phantom. The purpose of this study was to eliminate the drawbacks of the conventional CTDI and to provide more accurate radiation dose information. Projection radiographs were obtained from water cylinder phantoms of various sizes, and the sizes of the water cylinder phantoms were calculated and verified using attenuation profiles. The effective diameter was also calculated using the attenuation of the abdominal projection radiographs of 10 patients. When the results of the attenuation-based method and the geometry-based method shown were compared with the results of the reconstructed-axial-CT-image-based method, the effective diameter of the attenuation-based method was found to be similar to the effective diameter of the reconstructed-axial-CT-image-based method, with a difference of less than 3.8%, but the geometry-based method showed a difference of less than 11.4%. This paper proposes a new method of accurately computing the radiation dose of CT based on the patient sizes. This method computes and provides the exact patient dose before the CT scan, and can therefore be effectively used for imaging and dose control.

  11. 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.

  12. Natural Language Processing Accurately Calculates Adenoma and Sessile Serrated Polyp Detection Rates.

    PubMed

    Nayor, Jennifer; Borges, Lawrence F; Goryachev, Sergey; Gainer, Vivian S; Saltzman, John R

    2018-07-01

    ADR is a widely used colonoscopy quality indicator. Calculation of ADR is labor-intensive and cumbersome using current electronic medical databases. Natural language processing (NLP) is a method used to extract meaning from unstructured or free text data. (1) To develop and validate an accurate automated process for calculation of adenoma detection rate (ADR) and serrated polyp detection rate (SDR) on data stored in widely used electronic health record systems, specifically Epic electronic health record system, Provation ® endoscopy reporting system, and Sunquest PowerPath pathology reporting system. Screening colonoscopies performed between June 2010 and August 2015 were identified using the Provation ® reporting tool. An NLP pipeline was developed to identify adenomas and sessile serrated polyps (SSPs) on pathology reports corresponding to these colonoscopy reports. The pipeline was validated using a manual search. Precision, recall, and effectiveness of the natural language processing pipeline were calculated. ADR and SDR were then calculated. We identified 8032 screening colonoscopies that were linked to 3821 pathology reports (47.6%). The NLP pipeline had an accuracy of 100% for adenomas and 100% for SSPs. Mean total ADR was 29.3% (range 14.7-53.3%); mean male ADR was 35.7% (range 19.7-62.9%); and mean female ADR was 24.9% (range 9.1-51.0%). Mean total SDR was 4.0% (0-9.6%). We developed and validated an NLP pipeline that accurately and automatically calculates ADRs and SDRs using data stored in Epic, Provation ® and Sunquest PowerPath. This NLP pipeline can be used to evaluate colonoscopy quality parameters at both individual and practice levels.

  13. 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.

  14. Accurate electromagnetic modeling of terahertz detectors

    NASA Technical Reports Server (NTRS)

    Focardi, Paolo; McGrath, William R.

    2004-01-01

    Twin slot antennas coupled to superconducting devices have been developed over the years as single pixel detectors in the terahertz (THz) frequency range for space-based and astronomy applications. Used either for mixing or direct detection, they have been object of several investigations, and are currently being developed for several missions funded or co-funded by NASA. Although they have shown promising performance in terms of noise and sensitivity, so far they have usually also shown a considerable disagreement in terms of performance between calculations and measurements, especially when considering center frequency and bandwidth. In this paper we present a thorough and accurate electromagnetic model of complete detector and we compare the results of calculations with measurements. Starting from a model of the embedding circuit, the effect of all the other elements in the detector in the coupled power have been analyzed. An extensive variety of measured and calculated data, as presented in this paper, demonstrates the effectiveness and reliability of the electromagnetic model at frequencies between 600 GHz and 2.5THz.

  15. 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.

  16. 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

  17. Calculation of average landslide frequency using climatic records

    Treesearch

    L. M. Reid

    1998-01-01

    Abstract - Aerial photographs are used to develop a relationship between the number of debris slides generated during a hydrologic event and the size of the event, and the long-term average debris-slide frequency is calculated from climate records using the relation.

  18. An accurate, fast, and scalable solver for high-frequency wave propagation

    NASA Astrophysics Data System (ADS)

    Zepeda-Núñez, L.; Taus, M.; Hewett, R.; Demanet, L.

    2017-12-01

    In many science and engineering applications, solving time-harmonic high-frequency wave propagation problems quickly and accurately is of paramount importance. For example, in geophysics, particularly in oil exploration, such problems can be the forward problem in an iterative process for solving the inverse problem of subsurface inversion. It is important to solve these wave propagation problems accurately in order to efficiently obtain meaningful solutions of the inverse problems: low order forward modeling can hinder convergence. Additionally, due to the volume of data and the iterative nature of most optimization algorithms, the forward problem must be solved many times. Therefore, a fast solver is necessary to make solving the inverse problem feasible. For time-harmonic high-frequency wave propagation, obtaining both speed and accuracy is historically challenging. Recently, there have been many advances in the development of fast solvers for such problems, including methods which have linear complexity with respect to the number of degrees of freedom. While most methods scale optimally only in the context of low-order discretizations and smooth wave speed distributions, the method of polarized traces has been shown to retain optimal scaling for high-order discretizations, such as hybridizable discontinuous Galerkin methods and for highly heterogeneous (and even discontinuous) wave speeds. The resulting fast and accurate solver is consequently highly attractive for geophysical applications. To date, this method relies on a layered domain decomposition together with a preconditioner applied in a sweeping fashion, which has limited straight-forward parallelization. In this work, we introduce a new version of the method of polarized traces which reveals more parallel structure than previous versions while preserving all of its other advantages. We achieve this by further decomposing each layer and applying the preconditioner to these new components separately and

  19. Accurate and efficient seismic data interpolation in the principal frequency wavenumber domain

    NASA Astrophysics Data System (ADS)

    Wang, Benfeng; Lu, Wenkai

    2017-12-01

    Seismic data irregularity caused by economic limitations, acquisition environmental constraints or bad trace elimination, can decrease the performance of the below multi-channel algorithms, such as surface-related multiple elimination (SRME), though some can overcome the irregularity defects. Therefore, accurate interpolation to provide the necessary complete data is a pre-requisite, but its wide applications are constrained because of its large computational burden for huge data volume, especially in 3D explorations. For accurate and efficient interpolation, the curvelet transform- (CT) based projection onto convex sets (POCS) method in the principal frequency wavenumber (PFK) domain is introduced. The complex-valued PF components can characterize their original signal with a high accuracy, but are at least half the size, which can help provide a reasonable efficiency improvement. The irregularity of the observed data is transformed into incoherent noise in the PFK domain, and curvelet coefficients may be sparser when CT is performed on the PFK domain data, enhancing the interpolation accuracy. The performance of the POCS-based algorithms using complex-valued CT in the time space (TX), principal frequency space, and PFK domains are compared. Numerical examples on synthetic and field data demonstrate the validity and effectiveness of the proposed method. With less computational burden, the proposed method can achieve a better interpolation result, and it can be easily extended into higher dimensions.

  20. 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.

  1. Accurate heterogeneous dose calculation for lung cancer patients without high‐resolution CT densities

    PubMed Central

    Li, Jonathan G.; Liu, Chihray; Olivier, Kenneth R.; Dempsey, James F.

    2009-01-01

    The aim of this study was to investigate the relative accuracy of megavoltage photon‐beam dose calculations employing either five bulk densities or independent voxel densities determined by calibration of the CT Houndsfield number. Full‐resolution CT and bulk density treatment plans were generated for 70 lung or esophageal cancer tumors (66 cases) using a commercial treatment planning system with an adaptive convolution dose calculation algorithm (Pinnacle3, Philips Medicals Systems). Bulk densities were applied to segmented regions. Individual and population average densities were compared to the full‐resolution plan for each case. Monitor units were kept constant and no normalizations were employed. Dose volume histograms (DVH) and dose difference distributions were examined for all cases. The average densities of the segmented air, lung, fat, soft tissue, and bone for the entire set were found to be 0.14, 0.26, 0.89, 1.02, and 1.12 g/cm3, respectively. In all cases, the normal tissue DVH agreed to better than 2% in dose. In 62 of 70 DVHs of the planning target volume (PTV), agreement to better than 3% in dose was observed. Six cases demonstrated emphysema, one with bullous formations and one with a hiatus hernia having a large volume of gas. These required the additional assignment of density to the emphysemic lung and inflammatory changes to the lung, the regions of collapsed lung, the bullous formations, and the hernia gas. Bulk tissue density dose calculation provides an accurate method of heterogeneous dose calculation. However, patients with advanced emphysema may require high‐resolution CT studies for accurate treatment planning. PACS number: 87.53.Tf

  2. 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.

  3. Accurately Calculating the Solar Orientation of the TIANGONG-2 Ultraviolet Forward Spectrometer

    NASA Astrophysics Data System (ADS)

    Liu, Z.; Li, S.

    2018-04-01

    The Ultraviolet Forward Spectrometer is a new type of spectrometer for monitoring the vertical distribution of atmospheric trace gases in the global middle atmosphere. It is on the TianGong-2 space laboratory, which was launched on 15 September 2016. The spectrometer uses a solar calibration mode to modify its irradiance. Accurately calculating the solar orientation is a prerequisite of spectral calibration for the Ultraviolet Forward Spectrometer. In this paper, a method of calculating the solar orientation is proposed according to the imaging geometric characteristics of the spectrometer. Firstly, the solar orientation in the horizontal rectangular coordinate system is calculated based on the solar declination angle algorithm proposed by Bourges and the solar hour angle algorithm proposed by Lamm. Then, the solar orientation in the sensor coordinate system is achieved through several coordinate system transforms. Finally, we calculate the solar orientation in the sensor coordinate system and evaluate its calculation accuracy using actual orbital data of TianGong-2. The results show that the accuracy is close to the simulation method with STK (Satellite Tool Kit), and the error is not more than 2 %. The algorithm we present does not need a lot of astronomical knowledge, but only needs some observation parameters provided by TianGong-2.

  4. A more accurate scheme for calculating Earth's skin temperature

    NASA Astrophysics Data System (ADS)

    Tsuang, Ben-Jei; Tu, Chia-Ying; Tsai, Jeng-Lin; Dracup, John A.; Arpe, Klaus; Meyers, Tilden

    2009-02-01

    The theoretical framework of the vertical discretization of a ground column for calculating Earth’s skin temperature is presented. The suggested discretization is derived from the evenly heat-content discretization with the optimal effective thickness for layer-temperature simulation. For the same level number, the suggested discretization is more accurate in skin temperature as well as surface ground heat flux simulations than those used in some state-of-the-art models. A proposed scheme (“op(3,2,0)”) can reduce the normalized root-mean-square error (or RMSE/STD ratio) of the calculated surface ground heat flux of a cropland site significantly to 2% (or 0.9 W m-2), from 11% (or 5 W m-2) by a 5-layer scheme used in ECMWF, from 19% (or 8 W m-2) by a 5-layer scheme used in ECHAM, and from 74% (or 32 W m-2) by a single-layer scheme used in the UCLA GCM. Better accuracy can be achieved by including more layers to the vertical discretization. Similar improvements are expected for other locations with different land types since the numerical error is inherited into the models for all the land types. The proposed scheme can be easily implemented into state-of-the-art climate models for the temperature simulation of snow, ice and soil.

  5. 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.

  6. Highly Accurate Calculations of the Phase Diagram of Cold Lithium

    NASA Astrophysics Data System (ADS)

    Shulenburger, Luke; Baczewski, Andrew

    The phase diagram of lithium is particularly complicated, exhibiting many different solid phases under the modest application of pressure. Experimental efforts to identify these phases using diamond anvil cells have been complemented by ab initio theory, primarily using density functional theory (DFT). Due to the multiplicity of crystal structures whose enthalpy is nearly degenerate and the uncertainty introduced by density functional approximations, we apply the highly accurate many-body diffusion Monte Carlo (DMC) method to the study of the solid phases at low temperature. These calculations span many different phases, including several with low symmetry, demonstrating the viability of DMC as a method for calculating phase diagrams for complex solids. Our results can be used as a benchmark to test the accuracy of various density functionals. This can strengthen confidence in DFT based predictions of more complex phenomena such as the anomalous melting behavior predicted for lithium at high pressures. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. Method for rapid high-frequency seismogram calculation

    NASA Astrophysics Data System (ADS)

    Stabile, Tony Alfredo; De Matteis, Raffaella; Zollo, Aldo

    2009-02-01

    We present a method for rapid, high-frequency seismogram calculation that makes use of an algorithm to automatically generate an exhaustive set of seismic phases with an appreciable amplitude on the seismogram. The method uses a hierarchical order of ray and seismic-phase generation, taking into account some existing constraints for ray paths and some physical constraints. To compute synthetic seismograms, the COMRAD code (from the Italian: "COdice Multifase per il RAy-tracing Dinamico") uses as core a dynamic ray-tracing code. To validate the code, we have computed in a layered medium synthetic seismograms using both COMRAD and a code that computes the complete wave field by the discrete wave number method. The seismograms are compared according to a time-frequency misfit criteria based on the continuous wavelet transform of the signals. Although the number of phases is considerably reduced by the selection criteria, the results show that the loss in amplitude on the whole seismogram is negligible. Moreover, the time for the computing of the synthetics using the COMRAD code (truncating the ray series at the 10th generation) is 3-4-fold less than that needed for the AXITRA code (up to a frequency of 25 Hz).

  12. Accurate Bit Error Rate Calculation for Asynchronous Chaos-Based DS-CDMA over Multipath Channel

    NASA Astrophysics Data System (ADS)

    Kaddoum, Georges; Roviras, Daniel; Chargé, Pascal; Fournier-Prunaret, Daniele

    2009-12-01

    An accurate approach to compute the bit error rate expression for multiuser chaosbased DS-CDMA system is presented in this paper. For more realistic communication system a slow fading multipath channel is considered. A simple RAKE receiver structure is considered. Based on the bit energy distribution, this approach compared to others computation methods existing in literature gives accurate results with low computation charge. Perfect estimation of the channel coefficients with the associated delays and chaos synchronization is assumed. The bit error rate is derived in terms of the bit energy distribution, the number of paths, the noise variance, and the number of users. Results are illustrated by theoretical calculations and numerical simulations which point out the accuracy of our approach.

  13. 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.

  14. An accurate algorithm to calculate the Hurst exponent of self-similar processes

    NASA Astrophysics Data System (ADS)

    Fernández-Martínez, M.; Sánchez-Granero, M. A.; Trinidad Segovia, J. E.; Román-Sánchez, I. M.

    2014-06-01

    In this paper, we introduce a new approach which generalizes the GM2 algorithm (introduced in Sánchez-Granero et al. (2008) [52]) as well as fractal dimension algorithms (FD1, FD2 and FD3) (first appeared in Sánchez-Granero et al. (2012) [51]), providing an accurate algorithm to calculate the Hurst exponent of self-similar processes. We prove that this algorithm performs properly in the case of short time series when fractional Brownian motions and Lévy stable motions are considered. We conclude the paper with a dynamic study of the Hurst exponent evolution in the S&P500 index stocks.

  15. Is 50 Hz high enough ECG sampling frequency for accurate HRV analysis?

    PubMed

    Mahdiani, Shadi; Jeyhani, Vala; Peltokangas, Mikko; Vehkaoja, Antti

    2015-01-01

    With the worldwide growth of mobile wireless technologies, healthcare services can be provided at anytime and anywhere. Usage of wearable wireless physiological monitoring system has been extensively increasing during the last decade. These mobile devices can continuously measure e.g. the heart activity and wirelessly transfer the data to the mobile phone of the patient. One of the significant restrictions for these devices is usage of energy, which leads to requiring low sampling rate. This article is presented in order to investigate the lowest adequate sampling frequency of ECG signal, for achieving accurate enough time domain heart rate variability (HRV) parameters. For this purpose the ECG signals originally measured with high 5 kHz sampling rate were down-sampled to simulate the measurement with lower sampling rate. Down-sampling loses information, decreases temporal accuracy, which was then restored by interpolating the signals to their original sampling rates. The HRV parameters obtained from the ECG signals with lower sampling rates were compared. The results represent that even when the sampling rate of ECG signal is equal to 50 Hz, the HRV parameters are almost accurate with a reasonable error.

  16. Accurate Encoding and Decoding by Single Cells: Amplitude Versus Frequency Modulation

    PubMed Central

    Micali, Gabriele; Aquino, Gerardo; Richards, David M.; Endres, Robert G.

    2015-01-01

    Cells sense external concentrations and, via biochemical signaling, respond by regulating the expression of target proteins. Both in signaling networks and gene regulation there are two main mechanisms by which the concentration can be encoded internally: amplitude modulation (AM), where the absolute concentration of an internal signaling molecule encodes the stimulus, and frequency modulation (FM), where the period between successive bursts represents the stimulus. Although both mechanisms have been observed in biological systems, the question of when it is beneficial for cells to use either AM or FM is largely unanswered. Here, we first consider a simple model for a single receptor (or ion channel), which can either signal continuously whenever a ligand is bound, or produce a burst in signaling molecule upon receptor binding. We find that bursty signaling is more accurate than continuous signaling only for sufficiently fast dynamics. This suggests that modulation based on bursts may be more common in signaling networks than in gene regulation. We then extend our model to multiple receptors, where continuous and bursty signaling are equivalent to AM and FM respectively, finding that AM is always more accurate. This implies that the reason some cells use FM is related to factors other than accuracy, such as the ability to coordinate expression of multiple genes or to implement threshold crossing mechanisms. PMID:26030820

  17. 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.

  18. Accurate, robust and reliable calculations of Poisson-Boltzmann binding energies

    PubMed Central

    Nguyen, Duc D.; Wang, Bao

    2017-01-01

    Poisson-Boltzmann (PB) model is one of the most popular implicit solvent models in biophysical modeling and computation. The ability of providing accurate and reliable PB estimation of electrostatic solvation free energy, ΔGel, and binding free energy, ΔΔGel, is important to computational biophysics and biochemistry. In this work, we investigate the grid dependence of our PB solver (MIBPB) with SESs for estimating both electrostatic solvation free energies and electrostatic binding free energies. It is found that the relative absolute error of ΔGel obtained at the grid spacing of 1.0 Å compared to ΔGel at 0.2 Å averaged over 153 molecules is less than 0.2%. Our results indicate that the use of grid spacing 0.6 Å ensures accuracy and reliability in ΔΔGel calculation. In fact, the grid spacing of 1.1 Å appears to deliver adequate accuracy for high throughput screening. PMID:28211071

  19. Calculating Permittivity and Dielectric Loss Frequency Spectra for Aqueous Electrolyte Solutions

    NASA Astrophysics Data System (ADS)

    Odinaev, S.; Makhmadbegov, R. S.

    2018-01-01

    Analytic expressions for dielectric permittivity factor ɛ1(ω) and dielectric dissipation factor ɛ2(ω) of electrolyte solutions are obtained, based on the ratio between complex factors of dielectric permittivity and specific conductivity. The range of frequency dispersion of dynamic factors ɛ1(ω) and ɛ2(ω) for aqueous solutions of LiCl, NaCl, KCl, and CsCl is considered. Numerical calculations are performed for friction coefficients β a and β b ; relaxation times τ a , τ b , and τ ab ; and factors ɛ1(ω) and ɛ2(ω) in a wide range of variation for ρ; concentration c; temperature T; and frequencies ω. The resulting theoretically calculated ɛ1(ω) and ɛ2(ω) values and the Cole-Cole diagram are in quantitative agreement with experimental data.

  20. Automated calculation of surface energy fluxes with high-frequency lake buoy data

    USGS Publications Warehouse

    Woolway, R. Iestyn; Jones, Ian D; Hamilton, David P.; Maberly, Stephen C; Muroaka, Kohji; Read, Jordan S.; Smyth, Robyn L; Winslow, Luke A.

    2015-01-01

    Lake Heat Flux Analyzer is a program used for calculating the surface energy fluxes in lakes according to established literature methodologies. The program was developed in MATLAB for the rapid analysis of high-frequency data from instrumented lake buoys in support of the emerging field of aquatic sensor network science. To calculate the surface energy fluxes, the program requires a number of input variables, such as air and water temperature, relative humidity, wind speed, and short-wave radiation. Available outputs for Lake Heat Flux Analyzer include the surface fluxes of momentum, sensible heat and latent heat and their corresponding transfer coefficients, incoming and outgoing long-wave radiation. Lake Heat Flux Analyzer is open source and can be used to process data from multiple lakes rapidly. It provides a means of calculating the surface fluxes using a consistent method, thereby facilitating global comparisons of high-frequency data from lake buoys.

  1. Improved Frequency Fluctuation Model for Spectral Line Shape Calculations in Fusion Plasmas

    NASA Astrophysics Data System (ADS)

    Ferri, S.; Calisti, A.; Mossé, C.; Talin, B.; Lisitsa, V.

    2010-10-01

    A very fast method to calculate spectral line shapes emitted by plasmas accounting for charge particle dynamics and effects of an external magnetic field is proposed. This method relies on a new formulation of the Frequency Fluctuation Model (FFM), which yields to an expression of the dynamic line profile as a functional of the static distribution function of frequencies. This highly efficient formalism, not limited to hydrogen-like systems, allows to calculate pure Stark and Stark-Zeeman line shapes for a wide range of density, temperature and magnetic field values, which is of importance in plasma physics and astrophysics. Various applications of this method are presented for conditions related to fusion plasmas.

  2. Accurate calculation of field and carrier distributions in doped semiconductors

    NASA Astrophysics Data System (ADS)

    Yang, Wenji; Tang, Jianping; Yu, Hongchun; Wang, Yanguo

    2012-06-01

    We use the numerical squeezing algorithm(NSA) combined with the shooting method to accurately calculate the built-in fields and carrier distributions in doped silicon films (SFs) in the micron and sub-micron thickness range and results are presented in graphical form for variety of doping profiles under different boundary conditions. As a complementary approach, we also present the methods and the results of the inverse problem (IVP) - finding out the doping profile in the SFs for given field distribution. The solution of the IVP provides us the approach to arbitrarily design field distribution in SFs - which is very important for low dimensional (LD) systems and device designing. Further more, the solution of the IVP is both direct and much easy for all the one-, two-, and three-dimensional semiconductor systems. With current efforts focused on the LD physics, knowing of the field and carrier distribution details in the LD systems will facilitate further researches on other aspects and hence the current work provides a platform for those researches.

  3. Seismic low-frequency-based calculation of reservoir fluid mobility and its applications

    NASA Astrophysics Data System (ADS)

    Chen, Xue-Hua; He, Zhen-Hua; Zhu, Si-Xin; Liu, Wei; Zhong, Wen-Li

    2012-06-01

    Low frequency content of seismic signals contains information related to the reservoir fluid mobility. Based on the asymptotic analysis theory of frequency-dependent reflectivity from a fluid-saturated poroelastic medium, we derive the computational implementation of reservoir fluid mobility and present the determination of optimal frequency in the implementation. We then calculate the reservoir fluid mobility using the optimal frequency instantaneous spectra at the low-frequency end of the seismic spectrum. The methodology is applied to synthetic seismic data from a permeable gas-bearing reservoir model and real land and marine seismic data. The results demonstrate that the fluid mobility shows excellent quality in imaging the gas reservoirs. It is feasible to detect the location and spatial distribution of gas reservoirs and reduce the non-uniqueness and uncertainty in fluid identification.

  4. 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.

  5. Accurate formula for dissipative interaction in frequency modulation atomic force microscopy

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

    Suzuki, Kazuhiro; Matsushige, Kazumi; Yamada, Hirofumi

    2014-12-08

    Much interest has recently focused on the viscosity of nano-confined liquids. Frequency modulation atomic force microscopy (FM-AFM) is a powerful technique that can detect variations in the conservative and dissipative forces between a nanometer-scale tip and a sample surface. We now present an accurate formula to convert the dissipation power of the cantilever measured during the experiment to damping of the tip-sample system. We demonstrated the conversion of the dissipation power versus tip-sample separation curve measured using a colloidal probe cantilever on a mica surface in water to the damping curve, which showed a good agreement with the theoretical curve.more » Moreover, we obtained the damping curve from the dissipation power curve measured on the hydration layers on the mica surface using a nanometer-scale tip, demonstrating that the formula allows us to quantitatively measure the viscosity of a nano-confined liquid using FM-AFM.« less

  6. Calculations of steady and transient channel flows with a time-accurate L-U factorization scheme

    NASA Technical Reports Server (NTRS)

    Kim, S.-W.

    1991-01-01

    Calculations of steady and unsteady, transonic, turbulent channel flows with a time accurate, lower-upper (L-U) factorization scheme are presented. The L-U factorization scheme is formally second-order accurate in time and space, and it is an extension of the steady state flow solver (RPLUS) used extensively to solve compressible flows. A time discretization method and the implementation of a consistent boundary condition specific to the L-U factorization scheme are also presented. The turbulence is described by the Baldwin-Lomax algebraic turbulence model. The present L-U scheme yields stable numerical results with the use of much smaller artificial dissipations than those used in the previous steady flow solver for steady and unsteady channel flows. The capability to solve time dependent flows is shown by solving very weakly excited and strongly excited, forced oscillatory, channel flows.

  7. Calculation of Energetic Ion Tail from Ion Cyclotron Resonance Frequency Heating

    NASA Astrophysics Data System (ADS)

    Wang, Jianguo; Li, Youyi; Li, Jiangang

    1994-04-01

    The second harmonic frequency of hydrogen ion cyclotron resonance heating experiment on HT-6M tokamak was studied by adding the quasi-linear wave-ion interaction term in the two-dimensional (velocity space), time-dependent, nonlinear and multispecies Fokker-Planck equation. The temporal evolution of ion distribution function and relevant parameters were calculated and compared with experiment data. The calculation shows that the ion temperature increases, high-energy ion tail (above 5 keV) and anisotropy appear when the wave is injected to plasma. The simulations are in reasonable agreement with experiment data.

  8. Accurate line intensities of methane from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Nikitin, Andrei V.; Rey, Michael; Tyuterev, Vladimir G.

    2017-10-01

    In this work, we report first-principle theoretical predictions of methane spectral line intensities that are competitive with (and complementary to) the best laboratory measurements. A detailed comparison with the most accurate data shows that discrepancies in integrated polyad intensities are in the range of 0.4%-2.3%. This corresponds to estimations of the best available accuracy in laboratory Fourier Transform spectra measurements for this quantity. For relatively isolated strong lines the individual intensity deviations are in the same range. A comparison with the most precise laser measurements of the multiplet intensities in the 2ν3 band gives an agreement within the experimental error margins (about 1%). This is achieved for the first time for five-atomic molecules. In the Supplementary Material we provide the lists of theoretical intensities at 269 K for over 5000 strongest transitions in the range below 6166 cm-1. The advantage of the described method is that this offers a possibility to generate fully assigned exhaustive line lists at various temperature conditions. Extensive calculations up to 12,000 cm-1 including high-T predictions will be made freely available through the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru) that contains ab initio born line lists and provides a user-friendly graphical interface for a fast simulation of the absorption cross-sections and radiance.

  9. Modifying scoping codes to accurately calculate TMI-cores with lifetimes greater than 500 effective full-power days

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

    Bai, D.; Levine, S.L.; Luoma, J.

    1992-01-01

    The Three Mile Island unit 1 core reloads have been designed using fast but accurate scoping codes, PSUI-LEOPARD and ADMARC. PSUI-LEOPARD has been normalized to EPRI-CPM2 results and used to calculate the two-group constants, whereas ADMARC is a modern two-dimensional, two-group diffusion theory nodal code. Problems in accuracy were encountered for cycles 8 and higher as the core lifetime was increased beyond 500 effective full-power days. This is because the heavier loaded cores in both {sup 235}U and {sup 10}B have harder neutron spectra, which produces a change in the transport effect in the baffle reflector region, and the burnablemore » poison (BP) simulations were not accurate enough for the cores containing the increased amount of {sup 10}B required in the BP rods. In the authors study, a technique has been developed to take into account the change in the transport effect in the baffle region by modifying the fast neutron diffusion coefficient as a function of cycle length and core exposure or burnup. A more accurate BP simulation method is also developed, using integral transport theory and CPM2 data, to calculate the BP contribution to the equivalent fuel assembly (supercell) two-group constants. The net result is that the accuracy of the scoping codes is as good as that produced by CASMO/SIMULATE or CPM2/SIMULATE when comparing with measured data.« less

  10. 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.

  11. Simultaneous transmission of accurate time, stable frequency, data, and sensor system over one fiber with ITU 100 GHz grid

    NASA Astrophysics Data System (ADS)

    Horvath, Tomas; Munster, Petr; Vojtech, Josef; Velc, Radek; Oujezsky, Vaclav

    2018-01-01

    Optical fiber is the most used medium for current telecommunication networks. Besides data transmissions, special advanced applications like accurate time or stable frequency transmissions are more common, especially in research and education networks. On the other hand, new applications like distributed sensing are in ISP's interest because e.g. such sensing allows new service: protection of fiber infrastructure. Transmission of all applications in a single fiber can be very cost efficient but it is necessary to evaluate possible interaction before real application and deploying the service, especially if standard 100 GHz grid is considered. We performed laboratory measurement of simultaneous transmission of 100 G data based on DP-QPSK modulation format, accurate time, stable frequency and sensing system based on phase sensitive OTDR through two types of optical fibers, G.655 and G.653. These fibers are less common than G.652 fiber but thanks to their slightly higher nonlinear character, there are suitable for simulation of the worst case which can arise in a real network.

  12. Temperature dependent effective potential method for accurate free energy calculations of solids

    NASA Astrophysics Data System (ADS)

    Hellman, Olle; Steneteg, Peter; Abrikosov, I. A.; Simak, S. I.

    2013-03-01

    We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on ab initio molecular dynamics followed by a mapping onto a model Hamiltonian that describes the lattice dynamics. The formalism and the numerical aspects of the technique are described in detail. A number of practical examples are given, and results are presented, which confirm the usefulness of TDEP within ab initio and classical molecular dynamics frameworks. In particular, we examine from first principles the behavior of force constants upon the dynamical stabilization of the body centered phase of Zr, and show that they become more localized. We also calculate the phase diagram for 4He modeled with the Aziz potential and obtain results which are in favorable agreement both with respect to experiment and established techniques.

  13. [Correction of the mean birth weight calculated from a frequency distribution (Japan, single births, 1969-88)].

    PubMed

    Doi, T; Sone, T; Matsuda, S; Kahyo, H

    1993-02-01

    Recently the mean birth weight (MBW) of Japan is on the decrease. This phenomenon started in 1976 and continues up to the present as of 1988. Various factors accounting for this phenomenon have been considered and discussed by several researchers. They were interested in social, cultural and economic factors as well as factors influencing community health status. Although the above factors seem to be important, one problem connected with calculation of MBW is worth discussing. The MBW was calculated from a frequency distribution because of a limitation of the source material. The accuracy of calculation of statistics from a frequency distribution depends on the assumption that few frequencies fall on boundaries, but birth weight measurements are apt to fall on figures having 0 at the end because of the properties of weighing scales. Suppose that the exact weight of an infant is 2996g. If his weight is read to the nearest figure having 0 at the end by rounding, it is recorded as 3000g on the birth certificate. Then, in a frequency distribution whose class interval is 500g, his weight is treated as 3250g in calculation of the mean. But some improvements of the methods of weighing, for example, utilization of a scale displaying a digital value of weight may result in a greater chance that his weight is recorded as 2996g. Then, in the same frequency distribution, his weight is treated as 2750g in calculation of the mean. Therefore, an improvement of the method of weighing produces the phenomenon that MBW decreases even if all the original birth weights did not change. Exact relative frequency, recorded as just 2500g, that is mentioned secondarily in the Vital Statistics of Japan has been decreasing consistently since 1969. This year is the oldest in the above source having frequency distributions of single birth infants. This fact shows that methods of weighing have been improved as the years pass. In this paper we tried to correct MBW by using the relative frequency

  14. 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.

  15. Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

    PubMed

    Celeste, Ricardo; Maringolo, Milena P; Comar, Moacyr; Viana, Rommel B; Guimarães, Amanda R; Haiduke, Roberto L A; da Silva, Albérico B F

    2015-10-01

    Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of the GWHF equations in this procedure is based on a mesh of points not equally distributed in contrast with the original GCHF method. The results of atomic Hartree-Fock energies demonstrate the capability of these polynomial expansions in designing compact and accurate basis sets to be used in molecular calculations and the maximum error found when compared to numerical values is only 0.788 mHartree for indium. Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Other molecular calculations performed here are also in very good accordance with experimental and cc-pV5Z results. The most important point to be mentioned here is that our generator coordinate basis sets required only a tiny fraction of the computational time when compared to B3LYP/cc-pV5Z calculations.

  16. Variational calculation of second-order reduced density matrices by strong N-representability conditions and an accurate semidefinite programming solver.

    PubMed

    Nakata, Maho; Braams, Bastiaan J; Fujisawa, Katsuki; Fukuda, Mituhiro; Percus, Jerome K; Yamashita, Makoto; Zhao, Zhengji

    2008-04-28

    The reduced density matrix (RDM) method, which is a variational calculation based on the second-order reduced density matrix, is applied to the ground state energies and the dipole moments for 57 different states of atoms, molecules, and to the ground state energies and the elements of 2-RDM for the Hubbard model. We explore the well-known N-representability conditions (P, Q, and G) together with the more recent and much stronger T1 and T2(') conditions. T2(') condition was recently rederived and it implies T2 condition. Using these N-representability conditions, we can usually calculate correlation energies in percentage ranging from 100% to 101%, whose accuracy is similar to CCSD(T) and even better for high spin states or anion systems where CCSD(T) fails. Highly accurate calculations are carried out by handling equality constraints and/or developing multiple precision arithmetic in the semidefinite programming (SDP) solver. Results show that handling equality constraints correctly improves the accuracy from 0.1 to 0.6 mhartree. Additionally, improvements by replacing T2 condition with T2(') condition are typically of 0.1-0.5 mhartree. The newly developed multiple precision arithmetic version of SDP solver calculates extraordinary accurate energies for the one dimensional Hubbard model and Be atom. It gives at least 16 significant digits for energies, where double precision calculations gives only two to eight digits. It also provides physically meaningful results for the Hubbard model in the high correlation limit.

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

    NASA Astrophysics Data System (ADS)

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

    2018-01-01

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

  18. Accurate, precise, and efficient theoretical methods to calculate anion-π interaction energies in model structures.

    PubMed

    Mezei, Pál D; Csonka, Gábor I; Ruzsinszky, Adrienn; Sun, Jianwei

    2015-01-13

    A correct description of the anion-π interaction is essential for the design of selective anion receptors and channels and important for advances in the field of supramolecular chemistry. However, it is challenging to do accurate, precise, and efficient calculations of this interaction, which are lacking in the literature. In this article, by testing sets of 20 binary anion-π complexes of fluoride, chloride, bromide, nitrate, or carbonate ions with hexafluorobenzene, 1,3,5-trifluorobenzene, 2,4,6-trifluoro-1,3,5-triazine, or 1,3,5-triazine and 30 ternary π-anion-π' sandwich complexes composed from the same monomers, we suggest domain-based local-pair natural orbital coupled cluster energies extrapolated to the complete basis-set limit as reference values. We give a detailed explanation of the origin of anion-π interactions, using the permanent quadrupole moments, static dipole polarizabilities, and electrostatic potential maps. We use symmetry-adapted perturbation theory (SAPT) to calculate the components of the anion-π interaction energies. We examine the performance of the direct random phase approximation (dRPA), the second-order screened exchange (SOSEX), local-pair natural-orbital (LPNO) coupled electron pair approximation (CEPA), and several dispersion-corrected density functionals (including generalized gradient approximation (GGA), meta-GGA, and double hybrid density functional). The LPNO-CEPA/1 results show the best agreement with the reference results. The dRPA method is only slightly less accurate and precise than the LPNO-CEPA/1, but it is considerably more efficient (6-17 times faster) for the binary complexes studied in this paper. For 30 ternary π-anion-π' sandwich complexes, we give dRPA interaction energies as reference values. The double hybrid functionals are much more efficient but less accurate and precise than dRPA. The dispersion-corrected double hybrid PWPB95-D3(BJ) and B2PLYP-D3(BJ) functionals perform better than the GGA and meta

  19. 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.

  20. A rapid method of estimating the collision frequencies between the earth and the earth-crossing bodies

    NASA Technical Reports Server (NTRS)

    Su, Shin-Yi; Kessler, Donald J.

    1991-01-01

    The present study examines a very fast method of calculating the collision frequency between two low-eccentricity orbiting bodies for evaluating the evolution of earth-orbiting objects such as space debris. The results are very accurate and the required computer time is negligible. The method is now applied without modification to calculate the collision frequencies for moderately and highly eccentric orbits.

  1. Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: accurate reduction in zero-point energy.

    PubMed

    Issack, Bilkiss B; Roy, Pierre-Nicholas

    2005-08-22

    An approach for the inclusion of geometric constraints in semiclassical initial value representation calculations is introduced. An important aspect of the approach is that Cartesian coordinates are used throughout. We devised an algorithm for the constrained sampling of initial conditions through the use of multivariate Gaussian distribution based on a projected Hessian. We also propose an approach for the constrained evaluation of the so-called Herman-Kluk prefactor in its exact log-derivative form. Sample calculations are performed for free and constrained rare-gas trimers. The results show that the proposed approach provides an accurate evaluation of the reduction in zero-point energy. Exact basis set calculations are used to assess the accuracy of the semiclassical results. Since Cartesian coordinates are used, the approach is general and applicable to a variety of molecular and atomic systems.

  2. 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.

  3. Effective side length formula for resonant frequency of equilateral triangular microstrip antenna

    NASA Astrophysics Data System (ADS)

    Guney, Kerim; Kurt, Erhan

    2016-02-01

    A novel and accurate expression is obtained by employing the differential evolution algorithm for the effective side length (ESL) of the equilateral triangular microstrip antenna (ETMA). This useful formula allows the antenna engineers to accurately calculate the ESL of the ETMA. The computed resonant frequencies (RFs) show very good agreement with the experimental RFs when this accurate ESL formula is utilised for the computation of the RFs for the first five modes.

  4. Evaluating the dynamic response of in-flight thrust calculation techniques during throttle transients

    NASA Technical Reports Server (NTRS)

    Ray, Ronald J.

    1994-01-01

    New flight test maneuvers and analysis techniques for evaluating the dynamic response of in-flight thrust models during throttle transients have been developed and validated. The approach is based on the aircraft and engine performance relationship between thrust and drag. Two flight test maneuvers, a throttle step and a throttle frequency sweep, were developed and used in the study. Graphical analysis techniques, including a frequency domain analysis method, were also developed and evaluated. They provide quantitative and qualitative results. Four thrust calculation methods were used to demonstrate and validate the test technique. Flight test applications on two high-performance aircraft confirmed the test methods as valid and accurate. These maneuvers and analysis techniques were easy to implement and use. Flight test results indicate the analysis techniques can identify the combined effects of model error and instrumentation response limitations on the calculated thrust value. The methods developed in this report provide an accurate approach for evaluating, validating, or comparing thrust calculation methods for dynamic flight applications.

  5. Frequency-independent approach to calculate physical optics radiations with the quadratic concave phase variations

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

    Wu, Yu Mao, E-mail: yumaowu@fudan.edu.cn; Teng, Si Jia, E-mail: sjteng12@fudan.edu.cn

    In this work, we develop the numerical steepest descent path (NSDP) method to calculate the physical optics (PO) radiations with the quadratic concave phase variations. With the surface integral equation method, the physical optics (PO) scattered fields are formulated and further reduced to the surface integrals. The high frequency physical critical points contributions, including the stationary phase points, the boundary resonance points and the vertex points are comprehensively studied via the proposed NSDP method. The key contributions of this work are twofold. One is that together with the PO integrals taking the quadratic parabolic and hyperbolic phase terms, this workmore » makes the NSDP theory be complete for treating the PO integrals with quadratic phase variations. Another is that, in order to illustrate the transition effect of the high frequency physical critical points, in this work, we consider and further extend the NSDP method to calculate the PO integrals with the coalescence of the high frequency critical points. Numerical results for the highly oscillatory PO integral with the coalescence of the critical points are given to verify the efficiency of the proposed NSDP method. The NSDP method could achieve the frequency independent computational workload and error controllable accuracy in all the numerical experiments, especially for the case of the coalescence of the high frequency critical points.« less

  6. Antenna modeling considerations for accurate SAR calculations in human phantoms in close proximity to GSM cellular base station antennas.

    PubMed

    van Wyk, Marnus J; Bingle, Marianne; Meyer, Frans J C

    2005-09-01

    International bodies such as International Commission on Non-Ionizing Radiation Protection (ICNIRP) and the Institute for Electrical and Electronic Engineering (IEEE) make provision for human exposure assessment based on SAR calculations (or measurements) and basic restrictions. In the case of base station exposure this is mostly applicable to occupational exposure scenarios in the very near field of these antennas where the conservative reference level criteria could be unnecessarily restrictive. This study presents a variety of critical aspects that need to be considered when calculating SAR in a human body close to a mobile phone base station antenna. A hybrid FEM/MoM technique is proposed as a suitable numerical method to obtain accurate results. The verification of the FEM/MoM implementation has been presented in a previous publication; the focus of this study is an investigation into the detail that must be included in a numerical model of the antenna, to accurately represent the real-world scenario. This is accomplished by comparing numerical results to measurements for a generic GSM base station antenna and appropriate, representative canonical and human phantoms. The results show that it is critical to take the disturbance effect of the human phantom (a large conductive body) on the base station antenna into account when the antenna-phantom spacing is less than 300 mm. For these small spacings, the antenna structure must be modeled in detail. The conclusion is that it is feasible to calculate, using the proposed techniques and methodology, accurate occupational compliance zones around base station antennas based on a SAR profile and basic restriction guidelines. (c) 2005 Wiley-Liss, Inc.

  7. Distance measurement using frequency scanning interferometry with mode-hoped laser

    NASA Astrophysics Data System (ADS)

    Medhat, M.; Sobee, M.; Hussein, H. M.; Terra, O.

    2016-06-01

    In this paper, frequency scanning interferometry is implemented to measure distances up to 5 m absolutely. The setup consists of a Michelson interferometer, an external cavity tunable diode laser, and an ultra-low expansion (ULE) Fabry-Pérot (FP) cavity to measure the frequency scanning range. The distance is measured by acquiring simultaneously the interference fringes from, the Michelson and the FP interferometers, while scanning the laser frequency. An online fringe processing technique is developed to calculate the distance from the fringe ratio while removing the parts result from the laser mode-hops without significantly affecting the measurement accuracy. This fringe processing method enables accurate distance measurements up to 5 m with measurements repeatability ±3.9×10-6 L. An accurate translation stage is used to find the FP cavity free-spectral-range and therefore allow accurate measurement. Finally, the setup is applied for the short distance calibration of a laser distance meter (LDM).

  8. 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.

  9. Rotational frequencies of transition metal hydrides for astrophysical searches in the far-infrared

    NASA Technical Reports Server (NTRS)

    Brown, John M.; Beaton, Stuart P.; Evenson, Kenneth M.

    1993-01-01

    Accurate frequencies for the lowest rotational transitions of five transition metal hydrides (CrH, FeH, CoH, NiH, and CuH) in their ground electronic states are reported to help the identification of these species in astrophysical sources from their far-infrared spectra. Accurate frequencies are determined in two ways: for CuH, by calculation from rotational constants determined from higher J transitions with an accuracy of 190 kHz; for the other species, by extrapolation to zero magnetic field from laser magnetic resonance spectra with an accuracy of 0.7 MHz.

  10. Hybrid fiber links for accurate optical frequency comparison

    NASA Astrophysics Data System (ADS)

    Lee, Won-Kyu; Stefani, Fabio; Bercy, Anthony; Lopez, Olivier; Amy-Klein, Anne; Pottie, Paul-Eric

    2017-05-01

    We present the experimental demonstration of a local two-way optical frequency comparison over a 43-km-long urban fiber network without any requirement for measurement synchronization. We combined the local two-way scheme with a regular active noise compensation scheme that was implemented on another parallel fiber leading to a highly reliable and robust frequency transfer. This hybrid scheme allowed us to investigate the major limiting factors of the local two-way comparison. We analyzed the contributions of the interferometers at both local and remote locations to the phase noise of the local two-way signal. Using the ability of this setup to be injected by either a single laser or two independent lasers, we measured the contributions of the demodulated laser instabilities to the long-term instability. We show that a fractional frequency instability level of 10-20 at 10,000 s can be obtained using this simple setup after propagation over a distance of 43 km in an urban area.

  11. Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

    NASA Astrophysics Data System (ADS)

    Yu, Haoyu S.; Fiedler, Lucas J.; Alecu, I. M.; Truhlar, Donald G.

    2017-01-01

    We present a Python program, FREQ, for calculating the optimal scale factors for calculating harmonic vibrational frequencies, fundamental vibrational frequencies, and zero-point vibrational energies from electronic structure calculations. The program utilizes a previously published scale factor optimization model (Alecu et al., 2010) to efficiently obtain all three scale factors from a set of computed vibrational harmonic frequencies. In order to obtain the three scale factors, the user only needs to provide zero-point energies of 15 or 6 selected molecules. If the user has access to the Gaussian 09 or Gaussian 03 program, we provide the option for the user to run the program by entering the keywords for a certain method and basis set in the Gaussian 09 or Gaussian 03 program. Four other Python programs, input.py, input6, pbs.py, and pbs6.py, are also provided for generating Gaussian 09 or Gaussian 03 input and PBS files. The program can also be used with data from any other electronic structure package. A manual of how to use this program is included in the code package.

  12. 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.

  13. 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.

  14. Accurate collision-induced line-coupling parameters for the fundamental band of CO in He - Close coupling and coupled states scattering calculations

    NASA Technical Reports Server (NTRS)

    Green, Sheldon; Boissoles, J.; Boulet, C.

    1988-01-01

    The first accurate theoretical values for off-diagonal (i.e., line-coupling) pressure-broadening cross sections are presented. Calculations were done for CO perturbed by He at thermal collision energies using an accurate ab initio potential energy surface. Converged close coupling, i.e., numerically exact values, were obtained for coupling to the R(0) and R(2) lines. These were used to test the coupled states (CS) and infinite order sudden (IOS) approximate scattering methods. CS was found to be of quantitative accuracy (a few percent) and has been used to obtain coupling values for lines to R(10). IOS values are less accurate, but, owing to their simplicity, may nonetheless prove useful as has been recently demonstrated.

  15. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method.

    PubMed

    Xu, Zhongnan; Joshi, Yogesh V; Raman, Sumathy; Kitchin, John R

    2015-04-14

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

  16. 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).

  17. 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

  18. An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

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

    Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas

    2013-02-07

    Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlapmore » matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.« less

  19. An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings.

    PubMed

    Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas; Neugebauer, Johannes

    2013-02-07

    Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlap matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Ångstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.

  20. Accurate prediction of retention in hydrophilic interaction chromatography by back calculation of high pressure liquid chromatography gradient profiles.

    PubMed

    Wang, Nu; Boswell, Paul G

    2017-10-20

    Gradient retention times are difficult to project from the underlying retention factor (k) vs. solvent composition (φ) relationships. A major reason for this difficulty is that gradients produced by HPLC pumps are imperfect - gradient delay, gradient dispersion, and solvent mis-proportioning are all difficult to account for in calculations. However, we recently showed that a gradient "back-calculation" methodology can measure these imperfections and take them into account. In RPLC, when the back-calculation methodology was used, error in projected gradient retention times is as low as could be expected based on repeatability in the k vs. φ relationships. HILIC, however, presents a new challenge: the selectivity of HILIC columns drift strongly over time. Retention is repeatable in short time, but selectivity frequently drifts over the course of weeks. In this study, we set out to understand if the issue of selectivity drift can be avoid by doing our experiments quickly, and if there any other factors that make it difficult to predict gradient retention times from isocratic k vs. φ relationships when gradient imperfections are taken into account with the back-calculation methodology. While in past reports, the accuracy of retention projections was >5%, the back-calculation methodology brought our error down to ∼1%. This result was 6-43 times more accurate than projections made using ideal gradients and 3-5 times more accurate than the same retention projections made using offset gradients (i.e., gradients that only took gradient delay into account). Still, the error remained higher in our HILIC projections than in RPLC. Based on the shape of the back-calculated gradients, we suspect the higher error is a result of prominent gradient distortion caused by strong, preferential water uptake from the mobile phase into the stationary phase during the gradient - a factor our model did not properly take into account. It appears that, at least with the stationary phase

  1. 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.

  2. Accurate Determination of the Frequency Response Function of Submerged and Confined Structures by Using PZT-Patches†.

    PubMed

    Presas, Alexandre; Valentin, David; Egusquiza, Eduard; Valero, Carme; Egusquiza, Mònica; Bossio, Matias

    2017-03-22

    To accurately determine the dynamic response of a structure is of relevant interest in many engineering applications. Particularly, it is of paramount importance to determine the Frequency Response Function (FRF) for structures subjected to dynamic loads in order to avoid resonance and fatigue problems that can drastically reduce their useful life. One challenging case is the experimental determination of the FRF of submerged and confined structures, such as hydraulic turbines, which are greatly affected by dynamic problems as reported in many cases in the past. The utilization of classical and calibrated exciters such as instrumented hammers or shakers to determine the FRF in such structures can be very complex due to the confinement of the structure and because their use can disturb the boundary conditions affecting the experimental results. For such cases, Piezoelectric Patches (PZTs), which are very light, thin and small, could be a very good option. Nevertheless, the main drawback of these exciters is that the calibration as dynamic force transducers (relationship voltage/force) has not been successfully obtained in the past. Therefore, in this paper, a method to accurately determine the FRF of submerged and confined structures by using PZTs is developed and validated. The method consists of experimentally determining some characteristic parameters that define the FRF, with an uncalibrated PZT exciting the structure. These parameters, which have been experimentally determined, are then introduced in a validated numerical model of the tested structure. In this way, the FRF of the structure can be estimated with good accuracy. With respect to previous studies, where only the natural frequencies and mode shapes were considered, this paper discuss and experimentally proves the best excitation characteristic to obtain also the damping ratios and proposes a procedure to fully determine the FRF. The method proposed here has been validated for the structure vibrating

  3. Phonon vibrational frequencies of all single-wall carbon nanotubes at the lambda point: reduced matrix calculations.

    PubMed

    Wang, Yufang; Wu, Yanzhao; Feng, Min; Wang, Hui; Jin, Qinghua; Ding, Datong; Cao, Xuewei

    2008-12-01

    With a simple method-the reduced matrix method, we simplified the calculation of the phonon vibrational frequencies according to SWNTs structure and their phonon symmetric property and got the dispersion properties of all SWNTs at Gamma point in Brillouin zone, whose diameters lie between 0.6 and 2.5 nm. The calculating time is shrunk about 2-4 orders. A series of the dependent relationships between the diameters of SWNTs and the frequencies of Raman and IR active modes are given. Several fine structures including "glazed tile" structures in omega approximately d figures are found, which might predict a certain macro-quantum phenomenon of the phonons in SWNTs.

  4. Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method.

    PubMed

    Ionescu, Crina-Maria; Geidl, Stanislav; Svobodová Vařeková, Radka; Koča, Jaroslav

    2013-10-28

    We focused on the parametrization and evaluation of empirical models for fast and accurate calculation of conformationally dependent atomic charges in proteins. The models were based on the electronegativity equalization method (EEM), and the parametrization procedure was tailored to proteins. We used large protein fragments as reference structures and fitted the EEM model parameters using atomic charges computed by three population analyses (Mulliken, Natural, iterative Hirshfeld), at the Hartree-Fock level with two basis sets (6-31G*, 6-31G**) and in two environments (gas phase, implicit solvation). We parametrized and successfully validated 24 EEM models. When tested on insulin and ubiquitin, all models reproduced quantum mechanics level charges well and were consistent with respect to population analysis and basis set. Specifically, the models showed on average a correlation of 0.961, RMSD 0.097 e, and average absolute error per atom 0.072 e. The EEM models can be used with the freely available EEM implementation EEM_SOLVER.

  5. Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

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

    Miliordos, Evangelos; Xantheas, Sotiris S.

    We propose a general procedure for the numerical calculation of the harmonic vibrational frequencies that is based on internal coordinates and Wilson’s GF methodology via double differentiation of the energy. The internal coordinates are defined as the geometrical parameters of a Z-matrix structure, thus avoiding issues related to their redundancy. Linear arrangements of atoms are described using a dummy atom of infinite mass. The procedure has been automated in FORTRAN90 and its main advantage lies in the nontrivial reduction of the number of single-point energy calculations needed for the construction of the Hessian matrix when compared to the corresponding numbermore » using double differentiation in Cartesian coordinates. For molecules of C 1 symmetry the computational savings in the energy calculations amount to 36N – 30, where N is the number of atoms, with additional savings when symmetry is present. Typical applications for small and medium size molecules in their minimum and transition state geometries as well as hydrogen bonded clusters (water dimer and trimer) are presented. Finally, in all cases the frequencies based on internal coordinates differ on average by <1 cm –1 from those obtained from Cartesian coordinates.« less

  6. An accurate, compact and computationally efficient representation of orbitals for quantum Monte Carlo calculations

    NASA Astrophysics Data System (ADS)

    Luo, Ye; Esler, Kenneth; Kent, Paul; Shulenburger, Luke

    Quantum Monte Carlo (QMC) calculations of giant molecules, surface and defect properties of solids have been feasible recently due to drastically expanding computational resources. However, with the most computationally efficient basis set, B-splines, these calculations are severely restricted by the memory capacity of compute nodes. The B-spline coefficients are shared on a node but not distributed among nodes, to ensure fast evaluation. A hybrid representation which incorporates atomic orbitals near the ions and B-spline ones in the interstitial regions offers a more accurate and less memory demanding description of the orbitals because they are naturally more atomic like near ions and much smoother in between, thus allowing coarser B-spline grids. We will demonstrate the advantage of hybrid representation over pure B-spline and Gaussian basis sets and also show significant speed-up like computing the non-local pseudopotentials with our new scheme. Moreover, we discuss a new algorithm for atomic orbital initialization which used to require an extra workflow step taking a few days. With this work, the highly efficient hybrid representation paves the way to simulate large size even in-homogeneous systems using QMC. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Computational Materials Sciences Program.

  7. Accurate measurements of cross-plane thermal conductivity of thin films by dual-frequency time-domain thermoreflectance (TDTR)

    NASA Astrophysics Data System (ADS)

    Jiang, Puqing; Huang, Bin; Koh, Yee Kan

    2016-07-01

    Accurate measurements of the cross-plane thermal conductivity Λcross of a high-thermal-conductivity thin film on a low-thermal-conductivity (Λs) substrate (e.g., Λcross/Λs > 20) are challenging, due to the low thermal resistance of the thin film compared with that of the substrate. In principle, Λcross could be measured by time-domain thermoreflectance (TDTR), using a high modulation frequency fh and a large laser spot size. However, with one TDTR measurement at fh, the uncertainty of the TDTR measurement is usually high due to low sensitivity of TDTR signals to Λcross and high sensitivity to the thickness hAl of Al transducer deposited on the sample for TDTR measurements. We observe that in most TDTR measurements, the sensitivity to hAl only depends weakly on the modulation frequency f. Thus, we performed an additional TDTR measurement at a low modulation frequency f0, such that the sensitivity to hAl is comparable but the sensitivity to Λcross is near zero. We then analyze the ratio of the TDTR signals at fh to that at f0, and thus significantly improve the accuracy of our Λcross measurements. As a demonstration of the dual-frequency approach, we measured the cross-plane thermal conductivity of a 400-nm-thick nickel-iron alloy film and a 3-μm-thick Cu film, both with an accuracy of ˜10%. The dual-frequency TDTR approach is useful for future studies of thin films.

  8. First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation.

    PubMed

    Keçeli, Murat; Hirata, So; Yagi, Kiyoshi

    2010-07-21

    The frequencies of the infrared- and/or Raman-active (k=0) vibrations of polyethylene and polyacetylene are computed by taking account of the anharmonicity in the potential energy surfaces (PESs) and the resulting phonon-phonon couplings explicitly. The electronic part of the calculations is based on Gaussian-basis-set crystalline orbital theory at the Hartree-Fock and second-order Møller-Plesset (MP2) perturbation levels, providing one-, two-, and/or three-dimensional slices of the PES (namely, using the so-called n-mode coupling approximation with n=3), which are in turn expanded in the fourth-order Taylor series with respect to the normal coordinates. The vibrational part uses the vibrational self-consistent field, vibrational MP2, and vibrational truncated configuration-interaction (VCI) methods within the Gamma approximation, which amounts to including only k=0 phonons. It is shown that accounting for both electron correlation and anharmonicity is essential in achieving good agreement (the mean and maximum absolute deviations less than 50 and 90 cm(-1), respectively, for polyethylene and polyacetylene) between computed and observed frequencies. The corresponding values for the calculations including only one of such effects are in excess of 120 and 300 cm(-1), respectively. The VCI calculations also reproduce semiquantitatively the frequency separation and intensity ratio of the Fermi doublet involving the nu(2)(0) fundamental and nu(8)(pi) first overtone in polyethylene.

  9. 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.

  10. Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

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

    Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk

    Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach ismore » found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.« less

  11. Accurate calculation of conformational free energy differences in explicit water: the confinement-solvation free energy approach.

    PubMed

    Esque, Jeremy; Cecchini, Marco

    2015-04-23

    The calculation of the free energy of conformation is key to understanding the function of biomolecules and has attracted significant interest in recent years. Here, we present an improvement of the confinement method that was designed for use in the context of explicit solvent MD simulations. The development involves an additional step in which the solvation free energy of the harmonically restrained conformers is accurately determined by multistage free energy perturbation simulations. As a test-case application, the newly introduced confinement/solvation free energy (CSF) approach was used to compute differences in free energy between conformers of the alanine dipeptide in explicit water. The results are in excellent agreement with reference calculations based on both converged molecular dynamics and umbrella sampling. To illustrate the general applicability of the method, conformational equilibria of met-enkephalin (5 aa) and deca-alanine (10 aa) in solution were also analyzed. In both cases, smoothly converged free-energy results were obtained in agreement with equilibrium sampling or literature calculations. These results demonstrate that the CSF method may provide conformational free-energy differences of biomolecules with small statistical errors (below 0.5 kcal/mol) and at a moderate computational cost even with a full representation of the solvent.

  12. 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

  13. 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.

  14. 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.

  15. Accurate Determination of the Frequency Response Function of Submerged and Confined Structures by Using PZT-Patches †

    PubMed Central

    Presas, Alexandre; Valentin, David; Egusquiza, Eduard; Valero, Carme; Egusquiza, Mònica; Bossio, Matias

    2017-01-01

    To accurately determine the dynamic response of a structure is of relevant interest in many engineering applications. Particularly, it is of paramount importance to determine the Frequency Response Function (FRF) for structures subjected to dynamic loads in order to avoid resonance and fatigue problems that can drastically reduce their useful life. One challenging case is the experimental determination of the FRF of submerged and confined structures, such as hydraulic turbines, which are greatly affected by dynamic problems as reported in many cases in the past. The utilization of classical and calibrated exciters such as instrumented hammers or shakers to determine the FRF in such structures can be very complex due to the confinement of the structure and because their use can disturb the boundary conditions affecting the experimental results. For such cases, Piezoelectric Patches (PZTs), which are very light, thin and small, could be a very good option. Nevertheless, the main drawback of these exciters is that the calibration as dynamic force transducers (relationship voltage/force) has not been successfully obtained in the past. Therefore, in this paper, a method to accurately determine the FRF of submerged and confined structures by using PZTs is developed and validated. The method consists of experimentally determining some characteristic parameters that define the FRF, with an uncalibrated PZT exciting the structure. These parameters, which have been experimentally determined, are then introduced in a validated numerical model of the tested structure. In this way, the FRF of the structure can be estimated with good accuracy. With respect to previous studies, where only the natural frequencies and mode shapes were considered, this paper discuss and experimentally proves the best excitation characteristic to obtain also the damping ratios and proposes a procedure to fully determine the FRF. The method proposed here has been validated for the structure vibrating

  16. 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.

  17. Colocalization analysis in fluorescence micrographs: verification of a more accurate calculation of pearson's correlation coefficient.

    PubMed

    Barlow, Andrew L; Macleod, Alasdair; Noppen, Samuel; Sanderson, Jeremy; Guérin, Christopher J

    2010-12-01

    One of the most routine uses of fluorescence microscopy is colocalization, i.e., the demonstration of a relationship between pairs of biological molecules. Frequently this is presented simplistically by the use of overlays of red and green images, with areas of yellow indicating colocalization of the molecules. Colocalization data are rarely quantified and can be misleading. Our results from both synthetic and biological datasets demonstrate that the generation of Pearson's correlation coefficient between pairs of images can overestimate positive correlation and fail to demonstrate negative correlation. We have demonstrated that the calculation of a thresholded Pearson's correlation coefficient using only intensity values over a determined threshold in both channels produces numerical values that more accurately describe both synthetic datasets and biological examples. Its use will bring clarity and accuracy to colocalization studies using fluorescent microscopy.

  18. Development of low-frequency kernel-function aerodynamics for comparison with time-dependent finite-difference methods

    NASA Technical Reports Server (NTRS)

    Bland, S. R.

    1982-01-01

    Finite difference methods for unsteady transonic flow frequency use simplified equations in which certain of the time dependent terms are omitted from the governing equations. Kernel functions are derived for two dimensional subsonic flow, and provide accurate solutions of the linearized potential equation with the same time dependent terms omitted. These solutions make possible a direct evaluation of the finite difference codes for the linear problem. Calculations with two of these low frequency kernel functions verify the accuracy of the LTRAN2 and HYTRAN2 finite difference codes. Comparisons of the low frequency kernel function results with the Possio kernel function solution of the complete linear equations indicate the adequacy of the HYTRAN approximation for frequencies in the range of interest for flutter calculations.

  19. An optimized method to calculate error correction capability of tool influence function in frequency domain

    NASA Astrophysics Data System (ADS)

    Wang, Jia; Hou, Xi; Wan, Yongjian; Shi, Chunyan

    2017-10-01

    An optimized method to calculate error correction capability of tool influence function (TIF) in certain polishing conditions will be proposed based on smoothing spectral function. The basic mathematical model for this method will be established in theory. A set of polishing experimental data with rigid conformal tool is used to validate the optimized method. The calculated results can quantitatively indicate error correction capability of TIF for different spatial frequency errors in certain polishing conditions. The comparative analysis with previous method shows that the optimized method is simpler in form and can get the same accuracy results with less calculating time in contrast to previous method.

  20. 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.

  1. Resonant frequency of microstrip antennas calculated from TE-excitation of an infinite strip embedded in a grounded dielectric slab

    NASA Technical Reports Server (NTRS)

    Bailey, M. C.

    1979-01-01

    The calculation of currents induced by a plane wave normally incident upon an infinite strip embedded in a grounded dielectric slab is used to infer the resonant width (or frequency) of rectangular microstrip antennas. By placing the strip inside the dielectric, the effect of a dielectric cover of the same material as the substrate can be included in the calculation of resonant frequency. A comparison with measured results indicated agreement of 1 percent or better for rectangular microstrip antennas constructed on Teflon-fiberglass substrate.

  2. Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 1(2)A' potential energy surface.

    PubMed

    Bulut, Niyazi; Kłos, Jacek; Alexander, Millard H

    2012-03-14

    We present converged exact quantum wave packet calculations of reaction probabilities, integral cross sections, and thermal rate coefficients for the title reaction. Calculations have been carried out on the ground 1(2)A' global adiabatic potential energy surface of Deskevich et al. [J. Chem. Phys. 124, 224303 (2006)]. Converged wave packet reaction probabilities at selected values of the total angular momentum up to a partial wave of J = 140 with the HCl reagent initially selected in the v = 0, j = 0-16 rovibrational states have been obtained for the collision energy range from threshold up to 0.8 eV. The present calculations confirm an important enhancement of reactivity with rotational excitation of the HCl molecule. First, accurate integral cross sections and rate constants have been calculated and compared with the available experimental data.

  3. 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.

  4. Refractory Graft-Versus-Host Disease-Free, Relapse-Free Survival as an Accurate and Easy-to-Calculate Endpoint to Assess the Long-Term Transplant Success.

    PubMed

    Kawamura, Koji; Nakasone, Hideki; Kurosawa, Saiko; Yoshimura, Kazuki; Misaki, Yukiko; Gomyo, Ayumi; Hayakawa, Jin; Tamaki, Masaharu; Akahoshi, Yu; Kusuda, Machiko; Kameda, Kazuaki; Wada, Hidenori; Ishihara, Yuko; Sato, Miki; Terasako-Saito, Kiriko; Kikuchi, Misato; Kimura, Shun-Ichi; Tanihara, Aki; Kako, Shinichi; Kanamori, Heiwa; Mori, Takehiko; Takahashi, Satoshi; Taniguchi, Shuichi; Atsuta, Yoshiko; Kanda, Yoshinobu

    2018-02-21

    The aim of this study was to develop a new composite endpoint that accurately reflects the long-term success of allogeneic hematopoietic stem cell transplantation (allo-HSCT), as the conventional graft-versus-host disease (GVHD)-free, relapse-free survival (GRFS) overestimates the impact of GVHD. First, we validated current GRFS (cGRFS), which recently was proposed as a more accurate endpoint of long-term transplant success. cGRFS was defined as survival without disease relapse/progression or active chronic GVHD at a given time after allo-HSCT, calculated using 2 distinct methods: a linear combination of a Kaplan-Meier estimates approach and a multistate modelling approach. Next, we developed a new composite endpoint, refractory GRFS (rGRFS). rGRFS was calculated similarly to conventional GRFS treating grade III to IV acute GVHD, chronic GVHD requiring systemic treatment, and disease relapse/progression as events, except that GVHD that resolved and did not require systemic treatment at the last evaluation was excluded as an event in rGRFS. The 2 cGRFS curves obtained using 2 different approaches were superimposed and both were superior to that of conventional GRFS, reflecting the proportion of patients with resolved chronic GVHD. Finally, the curves of cGRFS and rGRFS overlapped after the first 2 years of post-transplant follow-up. These results suggest that cGRFS and rGRFS more accurately reflect transplant success than conventional GRFS. Especially, rGRFS can be more easily calculated than cGRFS and analyzed with widely used statistical approaches, whereas cGRFS more accurately represents the burden of GVHD-related morbidity in the first 2 years after transplantation. Copyright © 2018 The American Society for Blood and Marrow Transplantation. Published by Elsevier Inc. All rights reserved.

  5. 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

  6. 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

  7. Electrostatic frequency maps for amide-I mode of β-peptide: Comparison of molecular mechanics force field and DFT calculations

    NASA Astrophysics Data System (ADS)

    Cai, Kaicong; Zheng, Xuan; Du, Fenfen

    2017-08-01

    The spectroscopy of amide-I vibrations has been widely utilized for the understanding of dynamical structure of polypeptides. For the modeling of amide-I spectra, two frequency maps were built for β-peptide analogue (N-ethylpropionamide, NEPA) in a number of solvents within different schemes (molecular mechanics force field based, GM map; DFT calculation based, GD map), respectively. The electrostatic potentials on the amide unit that originated from solvents and peptide backbone were correlated to the amide-I frequency shift from gas phase to solution phase during map parameterization. GM map is easier to construct with negligible computational cost since the frequency calculations for the samples are purely based on force field, while GD map utilizes sophisticated DFT calculations on the representative solute-solvent clusters and brings insight into the electronic structures of solvated NEPA and its chemical environments. The results show that the maps' predicted amide-I frequencies present solvation environmental sensitivities and exhibit their specific characters with respect to the map protocols, and the obtained vibrational parameters are in satisfactory agreement with experimental amide-I spectra of NEPA in solution phase. Although different theoretical schemes based maps have their advantages and disadvantages, the present maps show their potentials in interpreting the amide-I spectra for β-peptides, respectively.

  8. 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.

  9. The CPA Equation of State and an Activity Coefficient Model for Accurate Molar Enthalpy Calculations of Mixtures with Carbon Dioxide and Water/Brine

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

    Myint, P. C.; Hao, Y.; Firoozabadi, A.

    2015-03-27

    Thermodynamic property calculations of mixtures containing carbon dioxide (CO 2) and water, including brines, are essential in theoretical models of many natural and industrial processes. The properties of greatest practical interest are density, solubility, and enthalpy. Many models for density and solubility calculations have been presented in the literature, but there exists only one study, by Spycher and Pruess, that has compared theoretical molar enthalpy predictions with experimental data [1]. In this report, we recommend two different models for enthalpy calculations: the CPA equation of state by Li and Firoozabadi [2], and the CO 2 activity coefficient model by Duanmore » and Sun [3]. We show that the CPA equation of state, which has been demonstrated to provide good agreement with density and solubility data, also accurately calculates molar enthalpies of pure CO 2, pure water, and both CO 2-rich and aqueous (H 2O-rich) mixtures of the two species. It is applicable to a wider range of conditions than the Spycher and Pruess model. In aqueous sodium chloride (NaCl) mixtures, we show that Duan and Sun’s model yields accurate results for the partial molar enthalpy of CO 2. It can be combined with another model for the brine enthalpy to calculate the molar enthalpy of H 2O-CO 2-NaCl mixtures. We conclude by explaining how the CPA equation of state may be modified to further improve agreement with experiments. This generalized CPA is the basis of our future work on this topic.« less

  10. Accurate calculation and modeling of the adiabatic connection in density functional theory

    NASA Astrophysics Data System (ADS)

    Teale, A. M.; Coriani, S.; Helgaker, T.

    2010-04-01

    AC. When parametrized in terms of the same input data, the AC-CI model offers improved performance over the corresponding AC-D model, which is shown to be the lowest-order contribution to the AC-CI model. The utility of the accurately calculated AC curves for the analysis of standard density functionals is demonstrated for the BLYP exchange-correlation functional and the interaction-strength-interpolation (ISI) model AC integrand. From the results of this analysis, we investigate the performance of our proposed two-parameter AC-D and AC-CI models when a simple density functional for the AC at infinite interaction strength is employed in place of information at the fully interacting point. The resulting two-parameter correlation functionals offer a qualitatively correct behavior of the AC integrand with much improved accuracy over previous attempts. The AC integrands in the present work are recommended as a basis for further work, generating functionals that avoid spurious error cancellations between exchange and correlation energies and give good accuracy for the range of densities and types of correlation contained in the systems studied here.

  11. NNLOPS accurate associated HW production

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  12. Accurate and agile digital control of optical phase, amplitude and frequency for coherent atomic manipulation of atomic systems.

    PubMed

    Thom, Joseph; Wilpers, Guido; Riis, Erling; Sinclair, Alastair G

    2013-08-12

    We demonstrate a system for fast and agile digital control of laser phase, amplitude and frequency for applications in coherent atomic systems. The full versatility of a direct digital synthesis radiofrequency source is faithfully transferred to laser radiation via acousto-optic modulation. Optical beatnotes are used to measure phase steps up to 2π, which are accurately implemented with a resolution of ≤ 10 mrad. By linearizing the optical modulation process, amplitude-shaped pulses of durations ranging from 500 ns to 500 ms, in excellent agreement with the programmed functional form, are demonstrated. Pulse durations are limited only by the 30 ns rise time of the modulation process, and a measured extinction ratio of > 5 × 10(11) is achieved. The system presented here was developed specifically for controlling the quantum state of trapped ions with sequences of multiple laser pulses, including composite and bichromatic pulses. The demonstrated techniques are widely applicable to other atomic systems ranging across quantum information processing, frequency metrology, atom interferometry, and single-photon generation.

  13. An accurate symplectic calculation of the inboard magnetic footprint from statistical topological noise and field errors in the DIII-D

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

    Punjabi, Alkesh; Ali, Halima

    2011-02-15

    Any canonical transformation of Hamiltonian equations is symplectic, and any area-preserving transformation in 2D is a symplectomorphism. Based on these, a discrete symplectic map and its continuous symplectic analog are derived for forward magnetic field line trajectories in natural canonical coordinates. The unperturbed axisymmetric Hamiltonian for magnetic field lines is constructed from the experimental data in the DIII-D [J. L. Luxon and L. E. Davis, Fusion Technol. 8, 441 (1985)]. The equilibrium Hamiltonian is a highly accurate, analytic, and realistic representation of the magnetic geometry of the DIII-D. These symplectic mathematical maps are used to calculate the magnetic footprint onmore » the inboard collector plate in the DIII-D. Internal statistical topological noise and field errors are irreducible and ubiquitous in magnetic confinement schemes for fusion. It is important to know the stochasticity and magnetic footprint from noise and error fields. The estimates of the spectrum and mode amplitudes of the spatial topological noise and magnetic errors in the DIII-D are used as magnetic perturbation. The discrete and continuous symplectic maps are used to calculate the magnetic footprint on the inboard collector plate of the DIII-D by inverting the natural coordinates to physical coordinates. The combination of highly accurate equilibrium generating function, natural canonical coordinates, symplecticity, and small step-size together gives a very accurate calculation of magnetic footprint. Radial variation of magnetic perturbation and the response of plasma to perturbation are not included. The inboard footprint from noise and errors are dominated by m=3, n=1 mode. The footprint is in the form of a toroidally winding helical strip. The width of stochastic layer scales as (1/2) power of amplitude. The area of footprint scales as first power of amplitude. The physical parameters such as toroidal angle, length, and poloidal angle covered before striking

  14. Accurate modeling of defects in graphene transport calculations

    NASA Astrophysics Data System (ADS)

    Linhart, Lukas; Burgdörfer, Joachim; Libisch, Florian

    2018-01-01

    We present an approach for embedding defect structures modeled by density functional theory into large-scale tight-binding simulations. We extract local tight-binding parameters for the vicinity of the defect site using Wannier functions. In the transition region between the bulk lattice and the defect the tight-binding parameters are continuously adjusted to approach the bulk limit far away from the defect. This embedding approach allows for an accurate high-level treatment of the defect orbitals using as many as ten nearest neighbors while keeping a small number of nearest neighbors in the bulk to render the overall computational cost reasonable. As an example of our approach, we consider an extended graphene lattice decorated with Stone-Wales defects, flower defects, double vacancies, or silicon substitutes. We predict distinct scattering patterns mirroring the defect symmetries and magnitude that should be experimentally accessible.

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

    NASA Technical Reports Server (NTRS)

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

    2011-01-01

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

  16. Towards fast and accurate temperature mapping with proton resonance frequency-based MR thermometry

    PubMed Central

    Yuan, Jing; Mei, Chang-Sheng; Panych, Lawrence P.; McDannold, Nathan J.; Madore, Bruno

    2012-01-01

    The capability to image temperature is a very attractive feature of MRI and has been actively exploited for guiding minimally-invasive thermal therapies. Among many MR-based temperature-sensitive approaches, proton resonance frequency (PRF) thermometry provides the advantage of excellent linearity of signal with temperature over a large temperature range. Furthermore, the PRF shift has been shown to be fairly independent of tissue type and thermal history. For these reasons, PRF method has evolved into the most widely used MR-based thermometry method. In the present paper, the basic principles of PRF-based temperature mapping will be reviewed, along with associated pulse sequence designs. Technical advancements aimed at increasing the imaging speed and/or temperature accuracy of PRF-based thermometry sequences, such as image acceleration, fat suppression, reduced field-of-view imaging, as well as motion tracking and correction, will be discussed. The development of accurate MR thermometry methods applicable to moving organs with non-negligible fat content represents a very challenging goal, but recent developments suggest that this goal may be achieved. If so, MR-guided thermal therapies may be expected to play an increasingly-important therapeutic and palliative role, as a minimally-invasive alternative to surgery. PMID:22773966

  17. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

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

    Zhang, Du; Yang, Weitao

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

  18. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

    DOE PAGES

    Zhang, Du; Yang, Weitao

    2016-10-13

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

  19. Electrostatic frequency maps for amide-I mode of β-peptide: Comparison of molecular mechanics force field and DFT calculations.

    PubMed

    Cai, Kaicong; Zheng, Xuan; Du, Fenfen

    2017-08-05

    The spectroscopy of amide-I vibrations has been widely utilized for the understanding of dynamical structure of polypeptides. For the modeling of amide-I spectra, two frequency maps were built for β-peptide analogue (N-ethylpropionamide, NEPA) in a number of solvents within different schemes (molecular mechanics force field based, GM map; DFT calculation based, GD map), respectively. The electrostatic potentials on the amide unit that originated from solvents and peptide backbone were correlated to the amide-I frequency shift from gas phase to solution phase during map parameterization. GM map is easier to construct with negligible computational cost since the frequency calculations for the samples are purely based on force field, while GD map utilizes sophisticated DFT calculations on the representative solute-solvent clusters and brings insight into the electronic structures of solvated NEPA and its chemical environments. The results show that the maps' predicted amide-I frequencies present solvation environmental sensitivities and exhibit their specific characters with respect to the map protocols, and the obtained vibrational parameters are in satisfactory agreement with experimental amide-I spectra of NEPA in solution phase. Although different theoretical schemes based maps have their advantages and disadvantages, the present maps show their potentials in interpreting the amide-I spectra for β-peptides, respectively. Copyright © 2017 Elsevier B.V. All rights reserved.

  20. DICOM organ dose does not accurately represent calculated dose in mammography

    NASA Astrophysics Data System (ADS)

    Suleiman, Moayyad E.; Brennan, Patrick C.; McEntee, Mark F.

    2016-03-01

    This study aims to analyze the agreement between the mean glandular dose estimated by the mammography unit (organ dose) and mean glandular dose calculated using Dance et al published method (calculated dose). Anonymised digital mammograms from 50 BreastScreen NSW centers were downloaded and exposure information required for the calculation of dose was extracted from the DICOM header along with the organ dose estimated by the system. Data from quality assurance annual tests for the included centers were collected and used to calculate the mean glandular dose for each mammogram. Bland-Altman analysis and a two-tailed paired t-test were used to study the agreement between calculated and organ dose and the significance of any differences. A total of 27,869 dose points from 40 centers were included in the study, mean calculated dose and mean organ dose (+/- standard deviation) were 1.47 (+/-0.66) and 1.38 (+/-0.56) mGy respectively. A statistically significant 0.09 mGy bias (t = 69.25; p<0.0001) with 95% limits of agreement between calculated and organ doses ranging from -0.34 and 0.52 were shown by Bland-Altman analysis, which indicates a small yet highly significant difference between the two means. The use of organ dose for dose audits is done at the risk of over or underestimating the calculated dose, hence, further work is needed to identify the causal agents for differences between organ and calculated doses and to generate a correction factor for organ dose.

  1. 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.

  2. 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.

  3. New approach based on tetrahedral-mesh geometry for accurate 4D Monte Carlo patient-dose calculation

    NASA Astrophysics Data System (ADS)

    Han, Min Cheol; Yeom, Yeon Soo; Kim, Chan Hyeong; Kim, Seonghoon; Sohn, Jason W.

    2015-02-01

    In the present study, to achieve accurate 4D Monte Carlo dose calculation in radiation therapy, we devised a new approach that combines (1) modeling of the patient body using tetrahedral-mesh geometry based on the patient’s 4D CT data, (2) continuous movement/deformation of the tetrahedral patient model by interpolation of deformation vector fields acquired through deformable image registration, and (3) direct transportation of radiation particles during the movement and deformation of the tetrahedral patient model. The results of our feasibility study show that it is certainly possible to construct 4D patient models (= phantoms) with sufficient accuracy using the tetrahedral-mesh geometry and to directly transport radiation particles during continuous movement and deformation of the tetrahedral patient model. This new approach not only produces more accurate dose distribution in the patient but also replaces the current practice of using multiple 3D voxel phantoms and combining multiple dose distributions after Monte Carlo simulations. For routine clinical application of our new approach, the use of fast automatic segmentation algorithms is a must. In order to achieve, simultaneously, both dose accuracy and computation speed, the number of tetrahedrons for the lungs should be optimized. Although the current computation speed of our new 4D Monte Carlo simulation approach is slow (i.e. ~40 times slower than that of the conventional dose accumulation approach), this problem is resolvable by developing, in Geant4, a dedicated navigation class optimized for particle transportation in tetrahedral-mesh geometry.

  4. 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.

  5. Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

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

    Dral, Pavlo O.; von Lilienfeld, O. Anatole; Thiel, Walter

    2015-05-12

    We investigate possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods through the use of machine learning (ML) models for the parameters. For a given class of compounds, ML techniques require sufficiently large training sets to develop ML models that can be used for adapting SQC parameters to reflect changes in molecular composition and geometry. The ML-SQC approach allows the automatic tuning of SQC parameters for individual molecules, thereby improving the accuracy without deteriorating transferability to molecules with molecular descriptors very different from those in the training set. The performance of this approach is demonstrated for the semiempiricalmore » OM2 method using a set of 6095 constitutional isomers C7H10O2, for which accurate ab initio atomization enthalpies are available. The ML-OM2 results show improved average accuracy and a much reduced error range compared with those of standard OM2 results, with mean absolute errors in atomization enthalpies dropping from 6.3 to 1.7 kcal/mol. They are also found to be superior to the results from specific OM2 reparameterizations (rOM2) for the same set of isomers. The ML-SQC approach thus holds promise for fast and reasonably accurate high-throughput screening of materials and molecules.« less

  6. Machine learning of parameters for accurate semiempirical quantum chemical calculations

    DOE PAGES

    Dral, Pavlo O.; von Lilienfeld, O. Anatole; Thiel, Walter

    2015-04-14

    We investigate possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods through the use of machine learning (ML) models for the parameters. For a given class of compounds, ML techniques require sufficiently large training sets to develop ML models that can be used for adapting SQC parameters to reflect changes in molecular composition and geometry. The ML-SQC approach allows the automatic tuning of SQC parameters for individual molecules, thereby improving the accuracy without deteriorating transferability to molecules with molecular descriptors very different from those in the training set. The performance of this approach is demonstrated for the semiempiricalmore » OM2 method using a set of 6095 constitutional isomers C 7H 10O 2, for which accurate ab initio atomization enthalpies are available. The ML-OM2 results show improved average accuracy and a much reduced error range compared with those of standard OM2 results, with mean absolute errors in atomization enthalpies dropping from 6.3 to 1.7 kcal/mol. They are also found to be superior to the results from specific OM2 reparameterizations (rOM2) for the same set of isomers. The ML-SQC approach thus holds promise for fast and reasonably accurate high-throughput screening of materials and molecules.« less

  7. Atmospheric transmission calculations for optical frequencies

    NASA Technical Reports Server (NTRS)

    Shaik, Kamran

    1989-01-01

    A quantitative study of the transmission loss through the entire atmosphere for optical frequencies likely to be used for an earth-space communication link using existing data bases on scattering and absorption characteristics of the atmospheric constituents is presented.

  8. Fast, accurate semiempirical molecular orbital calculations for macromolecules

    NASA Astrophysics Data System (ADS)

    Dixon, Steven L.; Merz, Kenneth M., Jr.

    1997-07-01

    A detailed review of the semiempirical divide-and-conquer (D&C) method is given, including a new approach to subsetting, which involves dual buffer regions. Comparisons are drawn between this method and other semiempirical macromolecular schemes. D&C calculations are carried out using a basic 32 Mbyte memory workstation on a variety of peptide systems, including proteins containing up to 1960 atoms. Aspects of storage and SCF convergence are addressed, and parallelization of the D&C algorithm is discussed.

  9. Accurate reporting of adherence to inhaled therapies in adults with cystic fibrosis: methods to calculate “normative adherence”

    PubMed Central

    Hoo, Zhe Hui; Curley, Rachael; Campbell, Michael J; Walters, Stephen J; Hind, Daniel; Wildman, Martin J

    2016-01-01

    Background Preventative inhaled treatments in cystic fibrosis will only be effective in maintaining lung health if used appropriately. An accurate adherence index should therefore reflect treatment effectiveness, but the standard method of reporting adherence, that is, as a percentage of the agreed regimen between clinicians and people with cystic fibrosis, does not account for the appropriateness of the treatment regimen. We describe two different indices of inhaled therapy adherence for adults with cystic fibrosis which take into account effectiveness, that is, “simple” and “sophisticated” normative adherence. Methods to calculate normative adherence Denominator adjustment involves fixing a minimum appropriate value based on the recommended therapy given a person’s characteristics. For simple normative adherence, the denominator is determined by the person’s Pseudomonas status. For sophisticated normative adherence, the denominator is determined by the person’s Pseudomonas status and history of pulmonary exacerbations over the previous year. Numerator adjustment involves capping the daily maximum inhaled therapy use at 100% so that medication overuse does not artificially inflate the adherence level. Three illustrative cases Case A is an example of inhaled therapy under prescription based on Pseudomonas status resulting in lower simple normative adherence compared to unadjusted adherence. Case B is an example of inhaled therapy under-prescription based on previous exacerbation history resulting in lower sophisticated normative adherence compared to unadjusted adherence and simple normative adherence. Case C is an example of nebulizer overuse exaggerating the magnitude of unadjusted adherence. Conclusion Different methods of reporting adherence can result in different magnitudes of adherence. We have proposed two methods of standardizing the calculation of adherence which should better reflect treatment effectiveness. The value of these indices can

  10. Molecular structure of the trans and cis isomers of metal-free phthalocyanine studied by gas-phase electron diffraction and high-level quantum chemical calculations: NH tautomerization and calculated vibrational frequencies.

    PubMed

    Strenalyuk, Tatyana; Samdal, Svein; Volden, Hans Vidar

    2008-05-29

    The molecular structure of the trans isomer of metal-free phthalocyanine (H2Pc) is determined using the gas electron diffraction (GED) method and high-level quantum chemical calculations. B3LYP calculations employing the basis sets 6-31G**, 6-311++G**, and cc-pVTZ give two tautomeric isomers for the inner H atoms, a trans isomer having D2h symmetry and a cis isomer having C2v symmetry. The trans isomer is calculated to be 41.6 (B3LYP/6-311++G**, zero-point corrected) and 37.3 kJ/mol (B3LYP/cc-pVTZ, not zero-point corrected) more stable than the cis isomer. However, Hartree-Fock (HF) calculations using different basis sets predict that cis is preferred and that trans does not exist as a stable form of the molecule. The equilibrium composition in the gas phase at 471 degrees C (the temperature of the GED experiment) calculated at the B3LYP/6-311++G** level is 99.8% trans and 0.2% cis. This is in very good agreement with the GED data, which indicate that the mole fraction of the cis isomer is close to zero. The transition states for two mechanisms of the NH tautomerization have been characterized. A concerted mechanism where the two H atoms move simultaneously yields a transition state of D2h symmetry and an energy barrier of 95.8 kJ/mol. A two-step mechanism where a trans isomer is converted to a cis isomer, which is converted into another trans isomer, proceeds via two transition states of C(s) symmetry and an energy barrier of 64.2 kJ/mol according to the B3LYP/6-311++G** calculation. The molecular geometry determined from GED is in very good agreement with the geometry obtained from the quantum chemical calculations. Vibrational frequencies, IR, and Raman intensities have been calculated using B3LYP/6-311++G**. These calculations indicate that the molecule is rather flexible with six vibrational frequencies in the range of 20-84 cm(-1) for the trans isomer. The cis isomer might be detected by infrared matrix spectroscopy since the N-H stretching frequencies are

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

    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

  12. Calculation of broadband time histories of ground motion: Comparison of methods and validation using strong-ground motion from the 1994 Northridge earthquake

    USGS Publications Warehouse

    Hartzell, S.; Harmsen, S.; Frankel, A.; Larsen, S.

    1999-01-01

    This article compares techniques for calculating broadband time histories of ground motion in the near field of a finite fault by comparing synthetics with the strong-motion data set for the 1994 Northridge earthquake. Based on this comparison, a preferred methodology is presented. Ground-motion-simulation techniques are divided into two general methods: kinematic- and composite-fault models. Green's functions of three types are evaluated: stochastic, empirical, and theoretical. A hybrid scheme is found to give the best fit to the Northridge data. Low frequencies ( 1 Hz) are calculated using a composite-fault model with a fractal subevent size distribution and stochastic, bandlimited, white-noise Green's functions. At frequencies below 1 Hz, theoretical elastic-wave-propagation synthetics introduce proper seismic-phase arrivals of body waves and surface waves. The 3D velocity structure more accurately reproduces record durations for the deep sedimentary basin structures found in the Los Angeles region. At frequencies above 1 Hz, scattering effects become important and wave propagation is more accurately represented by stochastic Green's functions. A fractal subevent size distribution for the composite fault model ensures an ??-2 spectral shape over the entire frequency band considered (0.1-20 Hz).

  13. Stability characterization of two multi-channel GPS receivers for accurate frequency transfer.

    NASA Astrophysics Data System (ADS)

    Taris, F.; Uhrich, P.; Thomas, C.; Petit, G.; Jiang, Z.

    In recent years, wide-spread use of the GPS common-view technique has led to major improvements, making it possible to compare remote clocks at their full level of performance. For integration times of 1 to 3 days, their frequency differences are consistently measured to about one part in 1014. Recent developments in atomic frequency standards suggest, however, that this performance may no longer be sufficient. The caesium fountain LPTF FO1, built at the BNM-LPTF, Paris, France, shows a short-term white frequency noise characterized by an Allen deviation σy(τ = 1 s) = 5×10-14 and a type B uncertainty of 2×10-15. To compare the frequencies of such highly stable standards would call for GPS common-view results to be averaged over times far exceeding the intervals of their optimal performance. Previous studies have shown the potential of carrier-phase and code measurements from geodetic GPS receivers for clock frequency comparisons. The experiment related here is an attempt to see the stability limit that could be reached using this technique.

  14. The Calculation of Accurate Metal-Ligand Bond Energies

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W.; Partridge, Harry, III; Ricca, Alessandra; Arnold, James O. (Technical Monitor)

    1997-01-01

    The optimization of the geometry and calculation of zero-point energies are carried out at the B3LYP level of theory. The bond energies are determined at this level, as well as at the CCSD(T) level using very large basis sets. The successive OH bond energies to the first row transition metal cations are reported. For most systems there has been an experimental determination of the first OH. In general, the CCSD(T) values are in good agreement with experiment. The bonding changes from mostly covalent for the early metals to mostly electrostatic for the late transition metal systems.

  15. New explicit equations for the accurate calculation of the growth and evaporation of hydrometeors by the diffusion of water vapor

    NASA Technical Reports Server (NTRS)

    Srivastava, R. C.; Coen, J. L.

    1992-01-01

    The traditional explicit growth equation has been widely used to calculate the growth and evaporation of hydrometeors by the diffusion of water vapor. This paper reexamines the assumptions underlying the traditional equation and shows that large errors (10-30 percent in some cases) result if it is used carelessly. More accurate explicit equations are derived by approximating the saturation vapor-density difference as a quadratic rather than a linear function of the temperature difference between the particle and ambient air. These new equations, which reduce the error to less than a few percent, merit inclusion in a broad range of atmospheric models.

  16. 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.

  17. Accurate Degradation Rate Calculation with RdTools | Photovoltaic Research

    Science.gov Websites

    , seasonal effects such as soiling, shading and temperature bias are minimized by use of year-on-year (YOY , and 4) Rd and error calculation. Data normalization is comprised of PR + temperature correction, PVLIB . Seasonal effects are minimized by only comparing points at similar times of year. Graphic of a 10 multi

  18. 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.

  19. Theoretical Characterization of Visual Signatures and Calculation of Approximate Global Harmonic Frequency Scaling Factors

    NASA Astrophysics Data System (ADS)

    Kashinski, D. O.; Nelson, R. G.; Chase, G. M.; di Nallo, O. E.; Byrd, E. F. C.

    2016-05-01

    We are investigating the accuracy of theoretical models used to predict the visible, ultraviolet, and infrared spectra, as well as other properties, of product materials ejected from the muzzle of currently fielded systems. Recent advances in solid propellants has made the management of muzzle signature (flash) a principle issue in weapons development across the calibers. A priori prediction of the electromagnetic spectra of formulations will allow researchers to tailor blends that yield desired signatures and determine spectrographic detection ranges. Quantum chemistry methods at various levels of sophistication have been employed to optimize molecular geometries, compute unscaled harmonic frequencies, and determine the optical spectra of specific gas-phase species. Electronic excitations are being computed using Time Dependent Density Functional Theory (TD-DFT). Calculation of approximate global harmonic frequency scaling factors for specific DFT functionals is also in progress. A full statistical analysis and reliability assessment of computational results is currently underway. Work supported by the ARL, DoD-HPCMP, and USMA.

  20. The application of midbond basis sets in efficient and accurate ab initio calculations on electron-deficient systems

    NASA Astrophysics Data System (ADS)

    Choi, Chu Hwan

    2002-09-01

    . Again they prove superior to conventional extended basis sets. Based on these results, we recommend our general approach as a highly efficient, accurate method for calculating weakly interacting systems.

  1. Calculations of the first frequency moment of the structure factor in the BCS model

    NASA Astrophysics Data System (ADS)

    Rendell, J. M.; Carbotte, J. P.

    1998-03-01

    We have calculated the first frequency moment of the dynamical structure factor, S(q,ω), known as the f-sum, using the BCS model of susceptibility, \\chi(q,ω), with phenomenological models of the normal state dispersion, tilde\\varepsilon_k, and the superconducting energy gap, Δ_k(T). We have found an explicit expression for the f-sum in both the normal state and the superconducting state. Numerically, we show that the f-sum is insensitive to temperature changes in the range 0 to the order of magnitude of T_c, to the state (normal or superconducting) and to the size and type of energy gap, Δ_k(T), in the superconducting state. The f-sum does depend intimately on the normal state dispersion model, tilde\\varepsilonk and on the filling in the first Brillouin zone. In addition, we show numerically that the f-sum is nearly constant for the Random Phase Approximation (RPA) of the susceptibility up to pseudo-potentials, U <= U_c, the critical potential. Thus, a large increase in Im \\chi(q_0,ω_0) at frequency ω0 and a potential U > 0 (e.g. examining the 41 meV peak at q0 = (π,π)), is compensated by commensurate reduction in Im \\chi(q_0,ω) at other frequencies.

  2. Calibrating GPS With TWSTFT For Accurate Time Transfer

    DTIC Science & Technology

    2008-12-01

    40th Annual Precise Time and Time Interval (PTTI) Meeting 577 CALIBRATING GPS WITH TWSTFT FOR ACCURATE TIME TRANSFER Z. Jiang1 and...primary time transfer techniques are GPS and TWSTFT (Two-Way Satellite Time and Frequency Transfer, TW for short). 83% of UTC time links are...Calibrating GPS With TWSTFT For Accurate Time Transfer 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT

  3. Frequency Response Calculations of Input Characteristics of Cavity-Backed Aperture Antennas Using AWE with Hybrid FEM/MoM Technique

    NASA Technical Reports Server (NTRS)

    Reddy, C. J.; Deshpande, M. D.

    1997-01-01

    Application of Asymptotic Waveform Evaluation (AWE) is presented in conjunction with a hybrid Finite Element Method (FEM)/Method of Moments (MoM) technique to calculate the input characteristics of cavity-backed aperture antennas over a frequency range. The hybrid FEM/MoM technique is used to form an integro-partial-differential equation to compute the electric field distribution of the cavity-backed aperture antenna. The electric field, thus obtained, is expanded in a Taylor series around the frequency of interest. The coefficients of 'Taylor series (called 'moments') are obtained using the frequency derivatives of the integro-partial-differential Equation formed by the hybrid FEM/MoM technique. Using the moments, the electric field in the cavity is obtained over a frequency range. Using the electric field at different frequencies, the input characteristics of the antenna are obtained over a wide frequency band. Numerical results for an open coaxial line, probe fed cavity, and cavity-backed microstrip patch antennas are presented. Good agreement between AWE and the exact solution over the frequency range is observed.

  4. Accurate and efficient calculation of response times for groundwater flow

    NASA Astrophysics Data System (ADS)

    Carr, Elliot J.; Simpson, Matthew J.

    2018-03-01

    We study measures of the amount of time required for transient flow in heterogeneous porous media to effectively reach steady state, also known as the response time. Here, we develop a new approach that extends the concept of mean action time. Previous applications of the theory of mean action time to estimate the response time use the first two central moments of the probability density function associated with the transition from the initial condition, at t = 0, to the steady state condition that arises in the long time limit, as t → ∞ . This previous approach leads to a computationally convenient estimation of the response time, but the accuracy can be poor. Here, we outline a powerful extension using the first k raw moments, showing how to produce an extremely accurate estimate by making use of asymptotic properties of the cumulative distribution function. Results are validated using an existing laboratory-scale data set describing flow in a homogeneous porous medium. In addition, we demonstrate how the results also apply to flow in heterogeneous porous media. Overall, the new method is: (i) extremely accurate; and (ii) computationally inexpensive. In fact, the computational cost of the new method is orders of magnitude less than the computational effort required to study the response time by solving the transient flow equation. Furthermore, the approach provides a rigorous mathematical connection with the heuristic argument that the response time for flow in a homogeneous porous medium is proportional to L2 / D , where L is a relevant length scale, and D is the aquifer diffusivity. Here, we extend such heuristic arguments by providing a clear mathematical definition of the proportionality constant.

  5. 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.

  6. Storage capacity and vibration frequencies of guest molecules in CH4 and CO2 hydrates by first-principles calculations.

    PubMed

    Cao, Xiaoxiao; Su, Yan; Liu, Yuan; Zhao, Jijun; Liu, Changling

    2014-01-09

    Using first-principle calculations at B97-D/6-311++G(2d,2p) level, we systematically explore the gas capacity of five standard water cavities (5(12), 4(3)5(6)6(3), 5(12)6(2), 5(12)6(4), and 5(12)6(8)) in clathrate hydrate and study the inclusion complexes to infer general trends in vibrational frequencies of guest molecules as a function of cage size and number of guest molecules. In addition, the Raman spectra of hydrates from CO2/CH4 gases are simulated. From our calculations, the maximum cage occupancy of the five considered cages (5(12), 4(3)5(6)6(3), 5(12)6(2), 5(12)6(4), and 5(12)6(8)) is one, one, two, three, and seven for both CH4 and CO2 guest molecules, respectively. Meanwhile, the optimum cage occupancy are one, one, one, two, and four for CO2 molecules and one, one, two, three, and five for CH4 molecules, respectively. Both the C-H stretching frequency of CH4 and the C-O stretching frequency of CO2 gradually decrease as size of the water cages increases. Meanwhile, the C-H stretching frequency gradually increases as the amount of CH4 molecules in the water cavity (e.g., 5(12)6(8)) increases.

  7. Fast and Accurate Radiative Transfer Calculations Using Principal Component Analysis for (Exo-)Planetary Retrieval Models

    NASA Astrophysics Data System (ADS)

    Kopparla, P.; Natraj, V.; Shia, R. L.; Spurr, R. J. D.; Crisp, D.; Yung, Y. L.

    2015-12-01

    Radiative transfer (RT) computations form the engine of atmospheric retrieval codes. However, full treatment of RT processes is computationally expensive, prompting usage of two-stream approximations in current exoplanetary atmospheric retrieval codes [Line et al., 2013]. Natraj et al. [2005, 2010] and Spurr and Natraj [2013] demonstrated the ability of a technique using principal component analysis (PCA) to speed up RT computations. In the PCA method for RT performance enhancement, empirical orthogonal functions are developed for binned sets of inherent optical properties that possess some redundancy; costly multiple-scattering RT calculations are only done for those few optical states corresponding to the most important principal components, and correction factors are applied to approximate radiation fields. Kopparla et al. [2015, in preparation] extended the PCA method to a broadband spectral region from the ultraviolet to the shortwave infrared (0.3-3 micron), accounting for major gas absorptions in this region. Here, we apply the PCA method to a some typical (exo-)planetary retrieval problems. Comparisons between the new model, called Universal Principal Component Analysis Radiative Transfer (UPCART) model, two-stream models and line-by-line RT models are performed, for spectral radiances, spectral fluxes and broadband fluxes. Each of these are calculated at the top of the atmosphere for several scenarios with varying aerosol types, extinction and scattering optical depth profiles, and stellar and viewing geometries. We demonstrate that very accurate radiance and flux estimates can be obtained, with better than 1% accuracy in all spectral regions and better than 0.1% in most cases, as compared to a numerically exact line-by-line RT model. The accuracy is enhanced when the results are convolved to typical instrument resolutions. The operational speed and accuracy of UPCART can be further improved by optimizing binning schemes and parallelizing the codes, work

  8. 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

  9. 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

  10. 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.

  11. Decay-ratio calculation in the frequency domain with the LAPUR code using 1D-kinetics

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

    Munoz-Cobo, J. L.; Escriva, A.; Garcia, C.

    This paper deals with the problem of computing the Decay Ratio in the frequency domain codes as the LAPUR code. First, it is explained how to calculate the feedback reactivity in the frequency domain using slab-geometry i.e. 1D kinetics, also we show how to perform the coupling of the 1D kinetics with the thermal-hydraulic part of the LAPUR code in order to obtain the reactivity feedback coefficients for the different channels. In addition, we show how to obtain the reactivity variation in the complex domain by solving the eigenvalue equation in the frequency domain and we compare this result withmore » the reactivity variation obtained in first order perturbation theory using the 1D neutron fluxes of the base case. Because LAPUR works in the linear regime, it is assumed that in general the perturbations are small. There is also a section devoted to the reactivity weighting factors used to couple the reactivity contribution from the different channels to the reactivity of the entire reactor core in point kinetics and 1D kinetics. Finally we analyze the effects of the different approaches on the DR value. (authors)« less

  12. Frequency accurate coherent electro-optic dual-comb spectroscopy in real-time.

    PubMed

    Martín-Mateos, Pedro; Jerez, Borja; Largo-Izquierdo, Pedro; Acedo, Pablo

    2018-04-16

    Electro-optic dual-comb spectrometers have proved to be a promising technology for sensitive, high-resolution and rapid spectral measurements. Electro-optic combs possess very attractive features like simplicity, reliability, bright optical teeth, and typically moderate but quickly tunable optical spans. Furthermore, in a dual-comb arrangement, narrowband electro-optic combs are generated with a level of mutual coherence that is sufficiently high to enable optical multiheterodyning without inter-comb stabilization or signal processing systems. However, this valuable tool still presents several limitations; for instance, on most systems, absolute frequency accuracy and long-term stability cannot be guaranteed; likewise, interferometer-induced phase noise restricts coherence time and limits the attainable signal-to-noise ratio. In this paper, we address these drawbacks and demonstrate a cost-efficient absolute electro-optic dual-comb instrument based on a frequency stabilization mechanism and a novel adaptive interferogram acquisition approach devised for electro-optic dual-combs capable of operating in real-time. The spectrometer, completely built from commercial components, provides sub-ppm frequency uncertainties and enables a signal-to-noise ratio of 10000 (intensity noise) in 30 seconds of integration time.

  13. 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.

  14. Accurate thermoelastic tensor and acoustic velocities of NaCl

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

    Marcondes, Michel L., E-mail: michel@if.usp.br; Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455; Shukla, Gaurav, E-mail: shukla@physics.umn.edu

    Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor bymore » using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.« less

  15. 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.

  16. 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.

  17. Raman Frequencies Calculated from the Volume Data as a Function of Temperature at High Pressures for the Disordered Phase II of NH4I

    NASA Astrophysics Data System (ADS)

    Yurtseven, H.; Kavruk, D.

    In this study, we calculate the Raman frequencies as a function of temperature for the fixed pressures of 706, 1080 and 6355 bars using the volume data for phase II of ammonium iodide. The Raman frequencies calculated here are for the translational optic ν5 TOM (125 cm-1) lattice mode that is located at the zone boundary (M point) of the Brillouin zone of phase II for NH4I. For this calculation the volume data obtained at zero pressure, is used through the mode Grüneisen parameter for the disordered phase II (β phase) which has the CsCl structure of NH4I. Our predicted frequencies of the ν5 TOM (125 cm-1) mode can be compared when the Raman data for this lattice mode is available at various temperatures for fixed pressures of 706, 1080 and 6355 bars in the disordered phase II of ammonium iodide.

  18. 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

  19. 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.

  20. 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.

  1. Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein

    NASA Astrophysics Data System (ADS)

    Chipot, Christophe; Rozanska, Xavier; Dixit, Surjit B.

    2005-11-01

    The usefulness of free-energy calculations in non-academic environments, in general, and in the pharmaceutical industry, in particular, is a long-time debated issue, often considered from the angle of cost/performance criteria. In the context of the rational drug design of low-affinity, non-peptide inhibitors to the SH2 domain of the pp60src tyrosine kinase, the continuing difficulties encountered in an attempt to obtain accurate free-energy estimates are addressed. free-energy calculations can provide a convincing answer, assuming that two key-requirements are fulfilled: (i) thorough sampling of the configurational space is necessary to minimize the statistical error, hence raising the question: to which extent can we sacrifice the computational effort, yet without jeopardizing the precision of the free-energy calculation? (ii) the sensitivity of binding free-energies to the parameters utilized imposes an appropriate parametrization of the potential energy function, especially for non-peptide molecules that are usually poorly described by multipurpose macromolecular force fields. Employing the free-energy perturbation method, accurate ranking, within ±0.7 kcal/mol, is obtained in the case of four non-peptide mimes of a sequence recognized by the pp60src SH2 domain.

  2. 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

  3. Anharmonic frequencies of CX2Y2 (X, Y = O, N, F, H, D) isomers and related systems obtained from vibrational multiconfiguration self-consistent field theory.

    PubMed

    Pfeiffer, Florian; Rauhut, Guntram

    2011-10-13

    Accurate anharmonic frequencies are provided for molecules of current research, i.e., diazirines, diazomethane, the corresponding fluorinated and deuterated compounds, their dioxygen analogs, and others. Vibrational-state energies were obtained from state-specific vibrational multiconfiguration self-consistent field theory (VMCSCF) based on multilevel potential energy surfaces (PES) generated from explicitly correlated coupled cluster, CCSD(T)-F12a, and double-hybrid density functional calculations, B2PLYP. To accelerate the vibrational structure calculations, a configuration selection scheme as well as a polynomial representation of the PES have been exploited. Because experimental data are scarce for these systems, many calculated frequencies of this study are predictions and may guide experiments to come.

  4. 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.

  5. allantools: Allan deviation calculation

    NASA Astrophysics Data System (ADS)

    Wallin, Anders E. E.; Price, Danny C.; Carson, Cantwell G.; Meynadier, Frédéric

    2018-04-01

    allantools calculates Allan deviation and related time & frequency statistics. The library is written in Python and has a GPL v3+ license. It takes input data that is either evenly spaced observations of either fractional frequency, or phase in seconds. Deviations are calculated for given tau values in seconds. Several noise generators for creating synthetic datasets are also included.

  6. Concurrent chart review provides more accurate documentation and increased calculated case mix index, severity of illness, and risk of mortality.

    PubMed

    Frazee, Richard C; Matejicka, Anthony V; Abernathy, Stephen W; Davis, Matthew; Isbell, Travis S; Regner, Justin L; Smith, Randall W; Jupiter, Daniel C; Papaconstantinou, Harry T

    2015-04-01

    Case mix index (CMI) is calculated to determine the relative value assigned to a Diagnosis-Related Group. Accurate documentation of patient complications and comorbidities and major complications and comorbidities changes CMI and can affect hospital reimbursement and future pay for performance metrics. Starting in 2010, a physician panel concurrently reviewed the documentation of the trauma/acute care surgeons. Clarifications of the Centers for Medicare and Medicaid Services term-specific documentation were made by the panel, and the surgeon could incorporate or decline the clinical queries. A retrospective review of trauma/acute care inpatients was performed. The mean severity of illness, risk of mortality, and CMI from 2009 were compared with the 3 subsequent years. Mean length of stay and mean Injury Severity Score by year were listed as measures of patient acuity. Statistical analysis was performed using ANOVA and t-test, with p < 0.05 for significance. Each year demonstrated an increase in severity of illness, risk of mortality, and CMI compared with baseline values (p < 0.05). Length of stay was not significantly different, reflecting similar patient populations throughout the study. Injury Severity Score decreased in 2011 and 2012 compared with 2009, reflecting a lower level of injury in the trauma population. A concurrent documentation review significantly increases severity of illness, risk of mortality, and CMI scores in a trauma/acute care service compared with pre-program levels. These changes reflect more accurate key word documentation rather than a change in patient acuity. The increased scores might impact hospital reimbursement and more accurately stratify outcomes measures for care providers. Copyright © 2015 American College of Surgeons. Published by Elsevier Inc. All rights reserved.

  7. 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

  8. 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

  9. 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.

  10. Towards accurate free energy calculations in ligand protein-binding studies.

    PubMed

    Steinbrecher, Thomas; Labahn, Andreas

    2010-01-01

    Cells contain a multitude of different chemical reaction paths running simultaneously and quite independently next to each other. This amazing feat is enabled by molecular recognition, the ability of biomolecules to form stable and specific complexes with each other and with their substrates. A better understanding of this process, i.e. of the kinetics, structures and thermodynamic properties of biomolecule binding, would be invaluable in the study of biological systems. In addition, as the mode of action of many pharmaceuticals is based upon their inhibition or activation of biomolecule targets, predictive models of small molecule receptor binding are very helpful tools in rational drug design. Since the goal here is normally to design a new compound with a high inhibition strength, one of the most important thermodynamic properties is the binding free energy DeltaG(0). The prediction of binding constants has always been one of the major goals in the field of computational chemistry, because the ability to reliably assess a hypothetical compound's binding properties without having to synthesize it first would save a tremendous amount of work. The different approaches to this question range from fast and simple empirical descriptor methods to elaborate simulation protocols aimed at putting the computation of free energies onto a solid foundation of statistical thermodynamics. While the later methods are still not suited for the screenings of thousands of compounds that are routinely performed in computational drug design studies, they are increasingly put to use for the detailed study of protein ligand interactions. This review will focus on molecular mechanics force field based free energy calculations and their application to the study of protein ligand interactions. After a brief overview of other popular methods for the calculation of free energies, we will describe recent advances in methodology and a variety of exemplary studies of molecular dynamics

  11. Anharmonic calculations of frequencies and intensities of Osbnd H stretching vibrations of (R)-1,3-butanediol conformers in the fundamentals and first overtones by density functional theory

    NASA Astrophysics Data System (ADS)

    Futami, Yoshisuke; Minamoto, Chihiro; Kudoh, Satoshi

    2018-05-01

    The frequencies and absorption intensities of the five kinds of conformers of 1,3-butanediol with the same carbon skeleton (GG‧) were calculated by anharmonic calculation for the fundamentals and first overtones of OH stretching vibrations. The four kinds of conformers form intramolecular hydrogen bonds and one conformer did not. Intramolecular hydrogen bond formation shifted the frequency of fundamental and first overtone of H-bonding OH stretching vibration to the lower frequency. The absorption intensities of the fundamentals as well as the vibrational anharmonicities increased upon hydrogen bond formation, while the intensities of first overtones decreased. The differences of conformers were clearly seen in the frequencies of the first overtones of free OH.

  12. Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

    NASA Astrophysics Data System (ADS)

    Ratcliff, Laura E.; Degomme, A.; Flores-Livas, José A.; Goedecker, Stefan; Genovese, Luigi

    2018-03-01

    Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding or even out of reach if high quality basis sets are used. We present a highly optimized multiple graphics processing unit implementation of the exact exchange operator which allows one to perform fast hybrid functional density-functional theory (DFT) calculations with systematic basis sets without additional approximations for up to a thousand atoms. With this method hybrid DFT calculations of high quality become accessible on state-of-the-art supercomputers within a time-to-solution that is of the same order of magnitude as traditional semilocal-GGA functionals. The method is implemented in a portable open-source library.

  13. A robust and accurate center-frequency estimation (RACE) algorithm for improving motion estimation performance of SinMod on tagged cardiac MR images without known tagging parameters.

    PubMed

    Liu, Hong; Wang, Jie; Xu, Xiangyang; Song, Enmin; Wang, Qian; Jin, Renchao; Hung, Chih-Cheng; Fei, Baowei

    2014-11-01

    A robust and accurate center-frequency (CF) estimation (RACE) algorithm for improving the performance of the local sine-wave modeling (SinMod) method, which is a good motion estimation method for tagged cardiac magnetic resonance (MR) images, is proposed in this study. The RACE algorithm can automatically, effectively and efficiently produce a very appropriate CF estimate for the SinMod method, under the circumstance that the specified tagging parameters are unknown, on account of the following two key techniques: (1) the well-known mean-shift algorithm, which can provide accurate and rapid CF estimation; and (2) an original two-direction-combination strategy, which can further enhance the accuracy and robustness of CF estimation. Some other available CF estimation algorithms are brought out for comparison. Several validation approaches that can work on the real data without ground truths are specially designed. Experimental results on human body in vivo cardiac data demonstrate the significance of accurate CF estimation for SinMod, and validate the effectiveness of RACE in facilitating the motion estimation performance of SinMod. Copyright © 2014 Elsevier Inc. All rights reserved.

  14. 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.

  15. 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

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Frequency domain zero padding for accurate autofocusing based on digital holography

    NASA Astrophysics Data System (ADS)

    Shin, Jun Geun; Kim, Ju Wan; Eom, Tae Joong; Lee, Byeong Ha

    2018-01-01

    The numerical refocusing feature of digital holography enables the reconstruction of a well-focused image from a digital hologram captured at an arbitrary out-of-focus plane without the supervision of end users. However, in general, the autofocusing process for getting a highly focused image requires a considerable computational cost. In this study, to reconstruct a better-focused image, we propose the zero padding technique implemented in the frequency domain. Zero padding in the frequency domain enhances the visibility or numerical resolution of the image, which allows one to measure the degree of focus with more accuracy. A coarse-to-fine search algorithm is used to reduce the computing load, and a graphics processing unit (GPU) is employed to accelerate the process. The performance of the proposed scheme is evaluated with simulation and experiment, and the possibility of obtaining a well-refocused image with an enhanced accuracy and speed are presented.

  3. PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

    NASA Astrophysics Data System (ADS)

    Sibaev, Marat; Crittenden, Deborah L.

    2016-06-01

    The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. Non-negligible VCI matrix elements are stored in sparse matrix format to alleviate the diagonalization problem. CPU and memory requirements may be further controlled by algorithmic choices and/or numerical screening procedures, and recommended values are established by benchmarking using a test set of 44 molecules for which accurate analytical potential energy surfaces are available. Force fields in normal mode coordinates are obtained from the PyPES library of high quality analytical potential energy surfaces (to 6th order) or by numerical differentiation of analytic second derivatives generated using the GAMESS quantum chemical program package (to 4th order).

  4. Accurate lithography simulation model based on convolutional neural networks

    NASA Astrophysics Data System (ADS)

    Watanabe, Yuki; Kimura, Taiki; Matsunawa, Tetsuaki; Nojima, Shigeki

    2017-07-01

    Lithography simulation is an essential technique for today's semiconductor manufacturing process. In order to calculate an entire chip in realistic time, compact resist model is commonly used. The model is established for faster calculation. To have accurate compact resist model, it is necessary to fix a complicated non-linear model function. However, it is difficult to decide an appropriate function manually because there are many options. This paper proposes a new compact resist model using CNN (Convolutional Neural Networks) which is one of deep learning techniques. CNN model makes it possible to determine an appropriate model function and achieve accurate simulation. Experimental results show CNN model can reduce CD prediction errors by 70% compared with the conventional model.

  5. 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.

  6. 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.

  7. 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.

  8. High accurate time system of the Low Latitude Meridian Circle.

    NASA Astrophysics Data System (ADS)

    Yang, Jing; Wang, Feng; Li, Zhiming

    In order to obtain the high accurate time signal for the Low Latitude Meridian Circle (LLMC), a new GPS accurate time system is developed which include GPS, 1 MC frequency source and self-made clock system. The second signal of GPS is synchronously used in the clock system and information can be collected by a computer automatically. The difficulty of the cancellation of the time keeper can be overcomed by using this system.

  9. Calculation of multiphoton ionization processes

    NASA Technical Reports Server (NTRS)

    Chang, T. N.; Poe, R. T.

    1976-01-01

    We propose an accurate and efficient procedure in the calculation of multiphoton ionization processes. In addition to the calculational advantage, this procedure also enables us to study the relative contributions of the resonant and nonresonant intermediate states.

  10. 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.

  11. 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

  12. 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

  13. 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.

  14. Calculating Time-Integral Quantities in Depletion Calculations

    DOE PAGES

    Isotalo, Aarno

    2016-06-02

    A method referred to as tally nuclides is presented for accurately and efficiently calculating the time-step averages and integrals of any quantities that are weighted sums of atomic densities with constant weights during the step. The method allows all such quantities to be calculated simultaneously as a part of a single depletion solution with existing depletion algorithms. Some examples of the results that can be extracted include step-average atomic densities and macroscopic reaction rates, the total number of fissions during the step, and the amount of energy released during the step. Furthermore, the method should be applicable with several depletionmore » algorithms, and the integrals or averages should be calculated with an accuracy comparable to that reached by the selected algorithm for end-of-step atomic densities. The accuracy of the method is demonstrated in depletion calculations using the Chebyshev rational approximation method. Here, we demonstrate how the ability to calculate energy release in depletion calculations can be used to determine the accuracy of the normalization in a constant-power burnup calculation during the calculation without a need for a reference solution.« less

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. Frequency synchronization of a frequency-hopped MFSK communication system

    NASA Technical Reports Server (NTRS)

    Huth, G. K.; Polydoros, A.; Simon, M. K.

    1981-01-01

    This paper presents the performance of fine-frequency synchronization. The performance degradation due to imperfect frequency synchronization is found in terms of the effect on bit error probability as a function of full-band or partial-band noise jamming levels and of the number of frequency hops used in the estimator. The effect of imperfect fine-time synchronization is also included in the calculation of fine-frequency synchronization performance to obtain the overall performance degradation due to synchronization errors.

  1. Methods for Calculating Frequency of Maintenance of Complex Information Security System Based on Dynamics of Its Reliability

    NASA Astrophysics Data System (ADS)

    Varlataya, S. K.; Evdokimov, V. E.; Urzov, A. Y.

    2017-11-01

    This article describes a process of calculating a certain complex information security system (CISS) reliability using the example of the technospheric security management model as well as ability to determine the frequency of its maintenance using the system reliability parameter which allows one to assess man-made risks and to forecast natural and man-made emergencies. The relevance of this article is explained by the fact the CISS reliability is closely related to information security (IS) risks. Since reliability (or resiliency) is a probabilistic characteristic of the system showing the possibility of its failure (and as a consequence - threats to the protected information assets emergence), it is seen as a component of the overall IS risk in the system. As it is known, there is a certain acceptable level of IS risk assigned by experts for a particular information system; in case of reliability being a risk-forming factor maintaining an acceptable risk level should be carried out by the routine analysis of the condition of CISS and its elements and their timely service. The article presents a reliability parameter calculation for the CISS with a mixed type of element connection, a formula of the dynamics of such system reliability is written. The chart of CISS reliability change is a S-shaped curve which can be divided into 3 periods: almost invariable high level of reliability, uniform reliability reduction, almost invariable low level of reliability. Setting the minimum acceptable level of reliability, the graph (or formula) can be used to determine the period of time during which the system would meet requirements. Ideally, this period should not be longer than the first period of the graph. Thus, the proposed method of calculating the CISS maintenance frequency helps to solve a voluminous and critical task of the information assets risk management.

  2. An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

    NASA Astrophysics Data System (ADS)

    Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten; Asta, Mark; Fornari, Marco; Nardelli, Marco Buongiorno; Curtarolo, Stefano

    2017-10-01

    One of the most accurate approaches for calculating lattice thermal conductivity, , is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of ab-initio parameterization, two main challenges are associated with this path: high computational costs and lack of automation in the frameworks using this methodology, which affect the discovery rate of novel materials with ad-hoc properties. Here, the Automatic Anharmonic Phonon Library (AAPL) is presented. It efficiently computes interatomic force constants by making effective use of crystal symmetry analysis, it solves the Boltzmann transport equation to obtain , and allows a fully integrated operation with minimum user intervention, a rational addition to the current high-throughput accelerated materials development framework AFLOW. An "experiment vs. theory" study of the approach is shown, comparing accuracy and speed with respect to other available packages, and for materials characterized by strong electron localization and correlation. Combining AAPL with the pseudo-hybrid functional ACBN0 is possible to improve accuracy without increasing computational requirements.

  3. Accurate van der Waals coefficients from density functional theory

    PubMed Central

    Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn

    2012-01-01

    The van der Waals interaction is a weak, long-range correlation, arising from quantum electronic charge fluctuations. This interaction affects many properties of materials. A simple and yet accurate estimate of this effect will facilitate computer simulation of complex molecular materials and drug design. Here we develop a fast approach for accurate evaluation of dynamic multipole polarizabilities and van der Waals (vdW) coefficients of all orders from the electron density and static multipole polarizabilities of each atom or other spherical object, without empirical fitting. Our dynamic polarizabilities (dipole, quadrupole, octupole, etc.) are exact in the zero- and high-frequency limits, and exact at all frequencies for a metallic sphere of uniform density. Our theory predicts dynamic multipole polarizabilities in excellent agreement with more expensive many-body methods, and yields therefrom vdW coefficients C6, C8, C10 for atom pairs with a mean absolute relative error of only 3%. PMID:22205765

  4. 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.

  5. Accurate Monte Carlo modeling of cyclotrons for optimization of shielding and activation calculations in the biomedical field

    NASA Astrophysics Data System (ADS)

    Infantino, Angelo; Marengo, Mario; Baschetti, Serafina; Cicoria, Gianfranco; Longo Vaschetto, Vittorio; Lucconi, Giulia; Massucci, Piera; Vichi, Sara; Zagni, Federico; Mostacci, Domiziano

    2015-11-01

    Biomedical cyclotrons for production of Positron Emission Tomography (PET) radionuclides and radiotherapy with hadrons or ions are widely diffused and established in hospitals as well as in industrial facilities and research sites. Guidelines for site planning and installation, as well as for radiation protection assessment, are given in a number of international documents; however, these well-established guides typically offer analytic methods of calculation of both shielding and materials activation, in approximate or idealized geometry set up. The availability of Monte Carlo codes with accurate and up-to-date libraries for transport and interactions of neutrons and charged particles at energies below 250 MeV, together with the continuously increasing power of nowadays computers, makes systematic use of simulations with realistic geometries possible, yielding equipment and site specific evaluation of the source terms, shielding requirements and all quantities relevant to radiation protection. In this work, the well-known Monte Carlo code FLUKA was used to simulate two representative models of cyclotron for PET radionuclides production, including their targetry; and one type of proton therapy cyclotron including the energy selection system. Simulations yield estimates of various quantities of radiological interest, including the effective dose distribution around the equipment, the effective number of neutron produced per incident proton and the activation of target materials, the structure of the cyclotron, the energy degrader, the vault walls and the soil. The model was validated against experimental measurements and comparison with well-established reference data. Neutron ambient dose equivalent H*(10) was measured around a GE PETtrace cyclotron: an average ratio between experimental measurement and simulations of 0.99±0.07 was found. Saturation yield of 18F, produced by the well-known 18O(p,n)18F reaction, was calculated and compared with the IAEA recommended

  6. I-BIEM calculations of the frequency dispersion and ac current distribution at disk and ring-disk electrodes

    NASA Technical Reports Server (NTRS)

    Cahan, Boris D.

    1991-01-01

    The Iterative Boundary Integral Equation Method (I-BIEM) has been applied to the problem of frequency dispersion at a disk electrode in a finite geometry. The I-BIEM permits the direct evaluation of the AC potential (a complex variable) using complex boundary conditions. The point spacing was made highly nonuniform, to give extremely high resolution in those regions where the variables change most rapidly, i.e., in the vicinity of the edge of the disk. Results are analyzed with respect to IR correction, equipotential surfaces, and reference electrode placement. The current distribution is also examined for a ring-disk configuration, with the ring and the disk at the same AC potential. It is shown that the apparent impedance of the disk is inductive at higher frequencies. The results are compared to analytic calculations from the literature, and usually agree to better than 0.001 percent.

  7. I-BIEM calculations of the frequency dispersion and AC current distribution at disk and ring-disk electrodes

    NASA Technical Reports Server (NTRS)

    Cahan, Boris D.

    1991-01-01

    The Iterative Boundary Integral Equation Method (I-BIEM) has been applied to the problem of frequency dispersion at a disk electrode in a finite geometry. The I-BIEM permits the direct evaluation of the AC potential (a complex variable) using complex boundary conditions. The point spacing was made highly nonuniform, to give extremely high resolution in those regions where the variables change most rapidly, i.e., in the vicinity of the edge of the disk. Results are analyzed with respect to IR correction, equipotential surfaces, and reference electrode placement. The current distribution is also examined for a ring-disk configuration, with the ring and the disk at the same AC potential. It is shown that the apparent impedance of the disk is inductive at higher frequencies. The results are compared to analytic calculations from the literature, and usually agree to better than 0.001 percent.

  8. 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.

  9. 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

  10. Use of GPS ASHTECH Z12T receivers for accurate time and frequency comparisons.

    PubMed

    Petit, G; Thomas, C; Jiang, Z; Uhrich, P; Taris, F

    1999-01-01

    The GPS phase measurements described in this paper were obtained using two similar multichannel GPS ASHTECH Z12T receivers belonging to the Bureau International des Poids et Mesures, BIPM, and the Laboratoire Primaire du Temps et des Frequences, BNM-LPTF. These receivers are based on the conventional geodetic ASHTECH Z12 unit, which has been modified to meet the stability requirements of time and frequency comparisons. Comparison of the two receivers operated side by side in different antenna configurations shows typical short-term noise of 1.1 to 3.5 ps. Longer term variations indicate a temperature sensitivity in the equipment, which limits the performance of the GPS phase method. One of the receivers was successfully operated using a temperature-stabilized antenna TSA from 3S Navigation, and the ASHTECH antenna, which feeds the second receiver, was placed in a home-built oven maintained at a constant temperature. These precautions made it possible to reduce a number of systematic effects. A separate study of frequency comparison was carried out between two hydrogen-masers located at the BNM-LPTF (Paris, France) and the PTB (Braunschweig, Germany) using receivers similar to ASHTECH Z12T receivers. The relative frequency stability obtained was about 3.3x10(-15) for an average time of 15 000 s, an interesting result comparable with the outstanding performance of new ultrastable frequency standards.

  11. The frequency-domain method of calculation for the pulsed electromagnetic field in a conductive ferromagnetic plate

    NASA Astrophysics Data System (ADS)

    Nosov, G. V.; Kuleshova, E. O.; Lefebvre, S.; Plyusnin, A. A.; Tokmashev, D. M.

    2017-02-01

    The technique for parameters determination of magnetic skin effect on ferromagnetic plate at a specified pulse of magnetic field intensity on the plate surface is proposed. It is based on a frequency-domain method and could be applied for a pulsing transformer, a dynamoelectric pulse generator and a commutating inductor that contains an imbricated core. Due to this technique, such plate parameters as specific heat loss energy, the average power of this energy and the plate temperature raise, the magnetic flux attenuation factor and the plate q-factor could be calculated. These parameters depend on the steel type, the amplitude, the rms value, the duration and the form of the magnetic field intensity impulse on the plate surface. The plate thickness is defined by the value of the flux attenuation factor and the plate q-factor that should be maximal. The reliability of the proposed technique is built on a common frequency-domain usage applicable for pulse transient study under zero boundary conditions of the electric circuit and the conformity of obtained results with the sinusoidal steady-state mode.

  12. Time and frequency domain characteristics of detrending-operation-based scaling analysis: Exact DFA and DMA frequency responses

    NASA Astrophysics Data System (ADS)

    Kiyono, Ken; Tsujimoto, Yutaka

    2016-07-01

    We develop a general framework to study the time and frequency domain characteristics of detrending-operation-based scaling analysis methods, such as detrended fluctuation analysis (DFA) and detrending moving average (DMA) analysis. In this framework, using either the time or frequency domain approach, the frequency responses of detrending operations are calculated analytically. Although the frequency domain approach based on conventional linear analysis techniques is only applicable to linear detrending operations, the time domain approach presented here is applicable to both linear and nonlinear detrending operations. Furthermore, using the relationship between the time and frequency domain representations of the frequency responses, the frequency domain characteristics of nonlinear detrending operations can be obtained. Based on the calculated frequency responses, it is possible to establish a direct connection between the root-mean-square deviation of the detrending-operation-based scaling analysis and the power spectrum for linear stochastic processes. Here, by applying our methods to DFA and DMA, including higher-order cases, exact frequency responses are calculated. In addition, we analytically investigate the cutoff frequencies of DFA and DMA detrending operations and show that these frequencies are not optimally adjusted to coincide with the corresponding time scale.

  13. Time and frequency domain characteristics of detrending-operation-based scaling analysis: Exact DFA and DMA frequency responses.

    PubMed

    Kiyono, Ken; Tsujimoto, Yutaka

    2016-07-01

    We develop a general framework to study the time and frequency domain characteristics of detrending-operation-based scaling analysis methods, such as detrended fluctuation analysis (DFA) and detrending moving average (DMA) analysis. In this framework, using either the time or frequency domain approach, the frequency responses of detrending operations are calculated analytically. Although the frequency domain approach based on conventional linear analysis techniques is only applicable to linear detrending operations, the time domain approach presented here is applicable to both linear and nonlinear detrending operations. Furthermore, using the relationship between the time and frequency domain representations of the frequency responses, the frequency domain characteristics of nonlinear detrending operations can be obtained. Based on the calculated frequency responses, it is possible to establish a direct connection between the root-mean-square deviation of the detrending-operation-based scaling analysis and the power spectrum for linear stochastic processes. Here, by applying our methods to DFA and DMA, including higher-order cases, exact frequency responses are calculated. In addition, we analytically investigate the cutoff frequencies of DFA and DMA detrending operations and show that these frequencies are not optimally adjusted to coincide with the corresponding time scale.

  14. [Study on Accurately Controlling Discharge Energy Method Used in External Defibrillator].

    PubMed

    Song, Biao; Wang, Jianfei; Jin, Lian; Wu, Xiaomei

    2016-01-01

    This paper introduces a new method which controls discharge energy accurately. It is achieved by calculating target voltage based on transthoracic impedance and accurately controlling charging voltage and discharge pulse width. A new defibrillator is designed and programmed using this method. The test results show that this method is valid and applicable to all kinds of external defibrillators.

  15. 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.

  16. 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

  17. 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.

  18. 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

  19. Application of AWE for RCS Frequency Response Calculations Using Method of Moments

    NASA Technical Reports Server (NTRS)

    Reddy, C. J.; Deshpande, M. D.

    1996-01-01

    An implementation of the Asymptotic Waveform Evaluation (AWE) technique is presented for obtaining the frequency response of the Radar Cross Section (RCS) of arbitrarily shaped, three-dimensional perfect electric conductor (PEC) bodies. An Electric Field Integral Equation (EFIE) is solved using the Method of Moments (MoM) to compute the RCS. The electric current, thus obtained, is expanded in a Taylor series around the frequency of interest. The coefficients of the Taylor series (called 'moments') are obtained using the frequency derivatives of the EFIE. Using the moments, the electric current on the PEC body is obtained over a frequency band. Using the electric current at different frequencies, RCS of the PEC body is obtained over a wide frequency band. Numerical results for a square plate, a cube, and a sphere are presented over a bandwidth. A good agreement between AWE and the exact solution over the bandwidth is observed.

  20. Economical and accurate protocol for calculating hydrogen-bond-acceptor strengths.

    PubMed

    El Kerdawy, Ahmed; Tautermann, Christofer S; Clark, Timothy; Fox, Thomas

    2013-12-23

    A series of density functional/basis set combinations and second-order Møller-Plesset calculations have been used to test their ability to reproduce the trends observed experimentally for the strengths of hydrogen-bond acceptors in order to identify computationally efficient techniques for routine use in the computational drug-design process. The effects of functionals, basis sets, counterpoise corrections, and constraints on the optimized geometries were tested and analyzed, and recommendations (M06-2X/cc-pVDZ and X3LYP/cc-pVDZ with single-point counterpoise corrections or X3LYP/aug-cc-pVDZ without counterpoise) were made for suitable moderately high-throughput techniques.

  1. 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

  2. Analytical and numerical calculations of optimum design frequency for focused ultrasound therapy and acoustic radiation force.

    PubMed

    Ergün, A Sanlı

    2011-10-01

    Focused ultrasound therapy relies on acoustic power absorption by tissue. The stronger the absorption the higher the temperature increase is. However, strong acoustic absorption also means faster attenuation and limited penetration depth. Hence, there is a trade-off between heat generation efficacy and penetration depth. In this paper, we formulated the acoustic power absorption as a function of frequency and attenuation coefficient, and defined two figures of merit to measure the power absorption: spatial peak of the acoustic power absorption density, and the acoustic power absorbed within the focal area. Then, we derived "rule of thumb" expressions for the optimum frequencies that maximized these figures of merit given the target depth and homogeneous tissue type. We also formulated a method to calculate the optimum frequency for inhomogeneous tissue given the tissue composition for situations where the tissue structure can be assumed to be made of parallel layers of homogeneous tissue. We checked the validity of the rules using linear acoustic field simulations. For a one-dimensional array of 4cm acoustic aperture, and for a two-dimensional array of 4×4cm(2) acoustic aperture, we found that the power absorbed within the focal area is maximized at 0.86MHz, and 0.79MHz, respectively, when the target depth is 4cm in muscle tissue. The rules on the other hand predicted the optimum frequencies for acoustic power absorption as 0.9MHz and 0.86MHz, respectively for the 1D and 2D array case, which are within 6% and 9% of the field simulation results. Because radiation force generated by an acoustic wave in a lossy propagation medium is approximately proportional to the acoustic power absorption, these rules can be used to maximize acoustic radiation force generated in tissue as well. Copyright © 2011 Elsevier B.V. All rights reserved.

  3. Progress Toward Accurate Measurements of Power Consumptions of DBD Plasma Actuators

    NASA Technical Reports Server (NTRS)

    Ashpis, David E.; Laun, Matthew C.; Griebeler, Elmer L.

    2012-01-01

    The accurate measurement of power consumption by Dielectric Barrier Discharge (DBD) plasma actuators is a challenge due to the characteristics of the actuator current signal. Micro-discharges generate high-amplitude, high-frequency current spike transients superimposed on a low-amplitude, low-frequency current. We have used a high-speed digital oscilloscope to measure the actuator power consumption using the Shunt Resistor method and the Monitor Capacitor method. The measurements were performed simultaneously and compared to each other in a time-accurate manner. It was found that low signal-to-noise ratios of the oscilloscopes used, in combination with the high dynamic range of the current spikes, make the Shunt Resistor method inaccurate. An innovative, nonlinear signal compression circuit was applied to the actuator current signal and yielded excellent agreement between the two methods. The paper describes the issues and challenges associated with performing accurate power measurements. It provides insights into the two methods including new insight into the Lissajous curve of the Monitor Capacitor method. Extension to a broad range of parameters and further development of the compression hardware will be performed in future work.

  4. Achieving perceptually-accurate aural telepresence

    NASA Astrophysics Data System (ADS)

    Henderson, Paul D.

    Immersive multimedia requires not only realistic visual imagery but also a perceptually-accurate aural experience. A sound field may be presented simultaneously to a listener via a loudspeaker rendering system using the direct sound from acoustic sources as well as a simulation or "auralization" of room acoustics. Beginning with classical Wave-Field Synthesis (WFS), improvements are made to correct for asymmetries in loudspeaker array geometry. Presented is a new Spatially-Equalized WFS (SE-WFS) technique to maintain the energy-time balance of a simulated room by equalizing the reproduced spectrum at the listener for a distribution of possible source angles. Each reproduced source or reflection is filtered according to its incidence angle to the listener. An SE-WFS loudspeaker array of arbitrary geometry reproduces the sound field of a room with correct spectral and temporal balance, compared with classically-processed WFS systems. Localization accuracy of human listeners in SE-WFS sound fields is quantified by psychoacoustical testing. At a loudspeaker spacing of 0.17 m (equivalent to an aliasing cutoff frequency of 1 kHz), SE-WFS exhibits a localization blur of 3 degrees, nearly equal to real point sources. Increasing the loudspeaker spacing to 0.68 m (for a cutoff frequency of 170 Hz) results in a blur of less than 5 degrees. In contrast, stereophonic reproduction is less accurate with a blur of 7 degrees. The ventriloquist effect is psychometrically investigated to determine the effect of an intentional directional incongruence between audio and video stimuli. Subjects were presented with prerecorded full-spectrum speech and motion video of a talker's head as well as broadband noise bursts with a static image. The video image was displaced from the audio stimulus in azimuth by varying amounts, and the perceived auditory location measured. A strong bias was detectable for small angular discrepancies between audio and video stimuli for separations of less than 8

  5. 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.

  6. Hybrid dose calculation: a dose calculation algorithm for microbeam radiation therapy

    NASA Astrophysics Data System (ADS)

    Donzelli, Mattia; Bräuer-Krisch, Elke; Oelfke, Uwe; Wilkens, Jan J.; Bartzsch, Stefan

    2018-02-01

    Microbeam radiation therapy (MRT) is still a preclinical approach in radiation oncology that uses planar micrometre wide beamlets with extremely high peak doses, separated by a few hundred micrometre wide low dose regions. Abundant preclinical evidence demonstrates that MRT spares normal tissue more effectively than conventional radiation therapy, at equivalent tumour control. In order to launch first clinical trials, accurate and efficient dose calculation methods are an inevitable prerequisite. In this work a hybrid dose calculation approach is presented that is based on a combination of Monte Carlo and kernel based dose calculation. In various examples the performance of the algorithm is compared to purely Monte Carlo and purely kernel based dose calculations. The accuracy of the developed algorithm is comparable to conventional pure Monte Carlo calculations. In particular for inhomogeneous materials the hybrid dose calculation algorithm out-performs purely convolution based dose calculation approaches. It is demonstrated that the hybrid algorithm can efficiently calculate even complicated pencil beam and cross firing beam geometries. The required calculation times are substantially lower than for pure Monte Carlo calculations.

  7. Accurate simulation of backscattering spectra in the presence of sharp resonances

    NASA Astrophysics Data System (ADS)

    Barradas, N. P.; Alves, E.; Jeynes, C.; Tosaki, M.

    2006-06-01

    In elastic backscattering spectrometry, the shape of the observed spectrum due to resonances in the nuclear scattering cross-section is influenced by many factors. If the energy spread of the beam before interaction is larger than the resonance width, then a simple convolution with the energy spread on exit and with the detection system resolution will lead to a calculated spectrum with a resonance much sharper than the observed signal. Also, the yield from a thin layer will not be calculated accurately. We have developed an algorithm for the accurate simulation of backscattering spectra in the presence of sharp resonances. Albeit approximate, the algorithm leads to dramatic improvements in the quality and accuracy of the simulations. It is simple to implement and leads to only small increases of the calculation time, being thus suitable for routine data analysis. We show different experimental examples, including samples with roughness and porosity.

  8. New more accurate calculations of the ground state potential energy surface of H(3) (+).

    PubMed

    Pavanello, Michele; Tung, Wei-Cheng; Leonarski, Filip; Adamowicz, Ludwik

    2009-02-21

    Explicitly correlated Gaussian functions with floating centers have been employed to recalculate the ground state potential energy surface (PES) of the H(3) (+) ion with much higher accuracy than it was done before. The nonlinear parameters of the Gaussians (i.e., the exponents and the centers) have been variationally optimized with a procedure employing the analytical gradient of the energy with respect to these parameters. The basis sets for calculating new PES points were guessed from the points already calculated. This allowed us to considerably speed up the calculations and achieve very high accuracy of the results.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Predicting fundamental frequency from mel-frequency cepstral coefficients to enable speech reconstruction.

    PubMed

    Shao, Xu; Milner, Ben

    2005-08-01

    This work proposes a method to reconstruct an acoustic speech signal solely from a stream of mel-frequency cepstral coefficients (MFCCs) as may be encountered in a distributed speech recognition (DSR) system. Previous methods for speech reconstruction have required, in addition to the MFCC vectors, fundamental frequency and voicing components. In this work the voicing classification and fundamental frequency are predicted from the MFCC vectors themselves using two maximum a posteriori (MAP) methods. The first method enables fundamental frequency prediction by modeling the joint density of MFCCs and fundamental frequency using a single Gaussian mixture model (GMM). The second scheme uses a set of hidden Markov models (HMMs) to link together a set of state-dependent GMMs, which enables a more localized modeling of the joint density of MFCCs and fundamental frequency. Experimental results on speaker-independent male and female speech show that accurate voicing classification and fundamental frequency prediction is attained when compared to hand-corrected reference fundamental frequency measurements. The use of the predicted fundamental frequency and voicing for speech reconstruction is shown to give very similar speech quality to that obtained using the reference fundamental frequency and voicing.

  14. Broad-band frequency references in the near-infrared: Accurate dual comb spectroscopy of methane and acetylene

    NASA Astrophysics Data System (ADS)

    Zolot, A. M.; Giorgetta, F. R.; Baumann, E.; Swann, W. C.; Coddington, I.; Newbury, N. R.

    2013-03-01

    The Doppler-limited spectra of methane between 176 THz and 184 THz (5870-6130 cm-1) and acetylene between 193 THz and 199 THz (6430-6630 cm-1) are acquired via comb-tooth resolved dual comb spectroscopy with frequency accuracy traceable to atomic standards. A least squares analysis of the measured absorbance and phase line shapes provides line center frequencies with absolute accuracy of 0.2 MHz, or less than one thousandth of the room temperature Doppler width. This accuracy is verified through comparison with previous saturated absorption spectroscopy of 37 strong isolated lines of acetylene. For the methane spectrum, the center frequencies of 46 well-isolated strong lines are determined with similar high accuracy, along with the center frequencies for 1107 non-isolated lines at lower accuracy. The measured methane line-center frequencies have an uncertainty comparable to the few available laser heterodyne measurements in this region but span a much larger optical bandwidth, marking the first broad-band measurements of the methane 2ν3 region directly referenced to atomic frequency standards. This study demonstrates the promise of dual comb spectroscopy to obtain high resolution broadband spectra that are comparable to state-of-the-art Fourier-transform spectrometer measurements but with much improved frequency accuracy.Work of the US government, not subject to US copyright.

  15. Tuning of Strouhal number for high propulsive efficiency accurately predicts how wingbeat frequency and stroke amplitude relate and scale with size and flight speed in birds.

    PubMed Central

    Nudds, Robert L.; Taylor, Graham K.; Thomas, Adrian L. R.

    2004-01-01

    The wing kinematics of birds vary systematically with body size, but we still, after several decades of research, lack a clear mechanistic understanding of the aerodynamic selection pressures that shape them. Swimming and flying animals have recently been shown to cruise at Strouhal numbers (St) corresponding to a regime of vortex growth and shedding in which the propulsive efficiency of flapping foils peaks (St approximately fA/U, where f is wingbeat frequency, U is cruising speed and A approximately bsin(theta/2) is stroke amplitude, in which b is wingspan and theta is stroke angle). We show that St is a simple and accurate predictor of wingbeat frequency in birds. The Strouhal numbers of cruising birds have converged on the lower end of the range 0.2 < St < 0.4 associated with high propulsive efficiency. Stroke angle scales as theta approximately 67b-0.24, so wingbeat frequency can be predicted as f approximately St.U/bsin(33.5b-0.24), with St0.21 and St0.25 for direct and intermittent fliers, respectively. This simple aerodynamic model predicts wingbeat frequency better than any other relationship proposed to date, explaining 90% of the observed variance in a sample of 60 bird species. Avian wing kinematics therefore appear to have been tuned by natural selection for high aerodynamic efficiency: physical and physiological constraints upon wing kinematics must be reconsidered in this light. PMID:15451698

  16. Multiple frequency method for operating electrochemical sensors

    DOEpatents

    Martin, Louis P [San Ramon, CA

    2012-05-15

    A multiple frequency method for the operation of a sensor to measure a parameter of interest using calibration information including the steps of exciting the sensor at a first frequency providing a first sensor response, exciting the sensor at a second frequency providing a second sensor response, using the second sensor response at the second frequency and the calibration information to produce a calculated concentration of the interfering parameters, using the first sensor response at the first frequency, the calculated concentration of the interfering parameters, and the calibration information to measure the parameter of interest.

  17. SU-E-J-100: The Combination of Deformable Image Registration and Regions-Of-Interest Mapping Technique to Accomplish Accurate Dose Calculation On Cone Beam Computed Tomography for Esophageal Cancer

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

    Huang, B-T; Lu, J-Y

    Purpose: We introduce a new method combined with the deformable image registration (DIR) and regions-of-interest mapping (ROIM) technique to accurately calculate dose on daily CBCT for esophageal cancer. Methods: Patients suffered from esophageal cancer were enrolled in the study. Prescription was set to 66 Gy/30 F and 54 Gy/30 F to the primary tumor (PTV66) and subclinical disease (PTV54) . Planning CT (pCT) were segmented into 8 substructures in terms of their differences in physical density, such as gross target volume (GTV), venae cava superior (SVC), aorta, heart, spinal cord, lung, muscle and bones. The pCT and its substructures weremore » transferred to the MIM software to readout their mean HU values. Afterwards, a deformable planning CT to daily KV-CBCT image registration method was then utilized to acquire a new structure set on CBCT. The newly generated structures on CBCT were then transferred back to the treatment planning system (TPS) and its HU information were overridden manually with mean HU values obtained from pCT. Finally, the treatment plan was projected onto the CBCT images with the same beam arrangements and monitor units (MUs) to accomplish dose calculation. Planning target volume (PTV) and organs at risk (OARs) from both of the pCT and CBCT were compared to evaluate the dose calculation accuracy. Results: It was found that the dose distribution in the CBCT showed little differences compared to the pCT, regardless of whether PTV or OARs were concerned. Specifically, dose variation in GTV, PTV54, PTV66, SVC, lung and heart were within 0.1%. The maximum dose variation was presented in the spinal cord, which was up to 2.7% dose difference. Conclusion: The proposed method combined with DIR and ROIM technique to accurately calculate dose distribution on CBCT for esophageal cancer is feasible.« less

  18. Calculation of Temperature Rise in Calorimetry.

    ERIC Educational Resources Information Center

    Canagaratna, Sebastian G.; Witt, Jerry

    1988-01-01

    Gives a simple but fuller account of the basis for accurately calculating temperature rise in calorimetry. Points out some misconceptions regarding these calculations. Describes two basic methods, the extrapolation to zero time and the equal area method. Discusses the theoretical basis of each and their underlying assumptions. (CW)

  19. 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.

  20. Influence of modulation frequency in rubidium cell frequency standards

    NASA Technical Reports Server (NTRS)

    Audoin, C.; Viennet, J.; Cyr, N.; Vanier, J.

    1983-01-01

    The error signal which is used to control the frequency of the quartz crystal oscillator of a passive rubidium cell frequency standard is considered. The value of the slope of this signal, for an interrogation frequency close to the atomic transition frequency is calculated and measured for various phase (or frequency) modulation waveforms, and for several values of the modulation frequency. A theoretical analysis is made using a model which applies to a system in which the optical pumping rate, the relaxation rates and the RF field are homogeneous. Results are given for sine-wave phase modulation, square-wave frequency modulation and square-wave phase modulation. The influence of the modulation frequency on the slope of the error signal is specified. It is shown that the modulation frequency can be chosen as large as twice the non-saturated full-width at half-maximum without a drastic loss of the sensitivity to an offset of the interrogation frequency from center line, provided that the power saturation factor and the amplitude of modulation are properly adjusted.

  1. Highly accurate surface maps from profilometer measurements

    NASA Astrophysics Data System (ADS)

    Medicus, Kate M.; Nelson, Jessica D.; Mandina, Mike P.

    2013-04-01

    Many aspheres and free-form optical surfaces are measured using a single line trace profilometer which is limiting because accurate 3D corrections are not possible with the single trace. We show a method to produce an accurate fully 2.5D surface height map when measuring a surface with a profilometer using only 6 traces and without expensive hardware. The 6 traces are taken at varying angular positions of the lens, rotating the part between each trace. The output height map contains low form error only, the first 36 Zernikes. The accuracy of the height map is ±10% of the actual Zernike values and within ±3% of the actual peak to valley number. The calculated Zernike values are affected by errors in the angular positioning, by the centering of the lens, and to a small effect, choices made in the processing algorithm. We have found that the angular positioning of the part should be better than 1?, which is achievable with typical hardware. The centering of the lens is essential to achieving accurate measurements. The part must be centered to within 0.5% of the diameter to achieve accurate results. This value is achievable with care, with an indicator, but the part must be edged to a clean diameter.

  2. Validation of the new code package APOLLO2.8 for accurate PWR neutronics calculations

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

    Santamarina, A.; Bernard, D.; Blaise, P.

    2013-07-01

    This paper summarizes the Qualification work performed to demonstrate the accuracy of the new APOLLO2.S/SHEM-MOC package based on JEFF3.1.1 nuclear data file for the prediction of PWR neutronics parameters. This experimental validation is based on PWR mock-up critical experiments performed in the EOLE/MINERVE zero-power reactors and on P.I. Es on spent fuel assemblies from the French PWRs. The Calculation-Experiment comparison for the main design parameters is presented: reactivity of UOX and MOX lattices, depletion calculation and fuel inventory, reactivity loss with burnup, pin-by-pin power maps, Doppler coefficient, Moderator Temperature Coefficient, Void coefficient, UO{sub 2}-Gd{sub 2}O{sub 3} poisoning worth, Efficiency ofmore » Ag-In-Cd and B4C control rods, Reflector Saving for both standard 2-cm baffle and GEN3 advanced thick SS reflector. From this qualification process, calculation biases and associated uncertainties are derived. This code package APOLLO2.8 is already implemented in the ARCADIA new AREVA calculation chain for core physics and is currently under implementation in the future neutronics package of the French utility Electricite de France. (authors)« less

  3. 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.

  4. Time-Accurate Numerical Simulations of Synthetic Jet Quiescent Air

    NASA Technical Reports Server (NTRS)

    Rupesh, K-A. B.; Ravi, B. R.; Mittal, R.; Raju, R.; Gallas, Q.; Cattafesta, L.

    2007-01-01

    The unsteady evolution of three-dimensional synthetic jet into quiescent air is studied by time-accurate numerical simulations using a second-order accurate mixed explicit-implicit fractional step scheme on Cartesian grids. Both two-dimensional and three-dimensional calculations of synthetic jet are carried out at a Reynolds number (based on average velocity during the discharge phase of the cycle V(sub j), and jet width d) of 750 and Stokes number of 17.02. The results obtained are assessed against PIV and hotwire measurements provided for the NASA LaRC workshop on CFD validation of synthetic jets.

  5. H. F. Frequency management by frequency sharing as assisted by models updated in real-time

    NASA Astrophysics Data System (ADS)

    Uffelman, D. R.; Harnish, L. O.; Goodman, J. M.

    1984-03-01

    Frequency management systems for the high frequencies (HF) currently in use by the U.S. Department of Defense (DoD) rely heavily on manual selection of frequencies which have been allocated on a circuit by circuit basis. There is no capability to anticipate frequency changes (QSY's) in advance in a manner such that a frequency being released by one user can be utilized effectively and immediately by a second user. NRL has been examining a scheme by which a small computer of the HF channel can be made to perform very accurately to anticipate channel characteristics in a short term prediction mode. It is proposed that this model be utilized to provide automated frequency management which would allow one to anticipate frequency availability and thereby allow sharing of frequencies between several users (frequency pooling). Utilizing data obtained from an oblique sounder net on the East Coast of the United States, this report suggests a method by which this may be accomplished.

  6. The Anharmonic Force Field of Ethylene, C2H4, by Means of Accurate Ab Initio Calculations

    NASA Technical Reports Server (NTRS)

    Martin, Jan M. L.; Lee, Timothy J.; Taylor, Peter R.; Francois, Jean-Pierre; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    The quartic force field of ethylene, C2H4, has been calculated ab initio using augmented coupled cluster, CCSD(T), methods and correlation consistent basis sets of spdf quality. For the C-12 isotopomers C2H4, C2H3D, H2CCD2, cis-C2H2D2, trans-C2H2D2, C2HD3, and C2D4, all fundamentals could be reproduced to better than 10 per centimeter, except for three cases of severe Fermi type 1 resonance. The problem with these three bands is identified as a systematic overestimate of the Kiij Fermi resonance constants by a factor of two or more; if this is corrected for, the predicted fundamentals come into excellent agreement with experiment. No such systematic overestimate is seen for Fermi type 2 resonances. Our computed harmonic frequencies suggest a thorough revision of the accepted experimentally derived values. Our computed and empirically corrected re geometry differs substantially from experimentally derived values: both the predicted rz geometry and the ground-state rotational constants are, however, in excellent agreement with experiment, suggesting revision of the older values. Anharmonicity constants agree well with experiment for stretches, but differ substantially for stretch-bend interaction constants, due to equality constraints in the experimental analysis that do not hold. Improved criteria for detecting Fermi and Coriolis resonances are proposed and found to work well, contrary to the established method based on harmonic frequency differences that fails to detect several important resonances for C2H4 and its isotopomers. Surprisingly good results are obtained with a small spd basis at the CCSD(T) level. The well-documented strong basis set effect on the v8 out-of-plane motion is present to a much lesser extent when correlation-optimized polarization functions are used. Complete sets of anharmonic, rovibrational coupling, and centrifugal distortion constants for the isotopomers are available as supplementary material to the paper.

  7. Accurate calculation of the geometric measure of entanglement for multipartite quantum states

    NASA Astrophysics Data System (ADS)

    Teng, Peiyuan

    2017-07-01

    This article proposes an efficient way of calculating the geometric measure of entanglement using tensor decomposition methods. The connection between these two concepts is explored using the tensor representation of the wavefunction. Numerical examples are benchmarked and compared. Furthermore, we search for highly entangled qubit states to show the applicability of this method.

  8. An Accurate Transmitting Power Control Method in Wireless Communication Transceivers

    NASA Astrophysics Data System (ADS)

    Zhang, Naikang; Wen, Zhiping; Hou, Xunping; Bi, Bo

    2018-01-01

    Power control circuits are widely used in transceivers aiming at stabilizing the transmitted signal power to a specified value, thereby reducing power consumption and interference to other frequency bands. In order to overcome the shortcomings of traditional modes of power control, this paper proposes an accurate signal power detection method by multiplexing the receiver and realizes transmitting power control in the digital domain. The simulation results show that this novel digital power control approach has advantages of small delay, high precision and simplified design procedure. The proposed method is applicable to transceivers working at large frequency dynamic range, and has good engineering practicability.

  9. Accurate MR thermometry by hyperpolarized 129 Xe.

    PubMed

    Zhang, Le; Burant, Alex; McCallister, Andrew; Zhao, Victor; Koshlap, Karl M; Degan, Simone; Antonacci, Michael; Branca, Rosa Tamara

    2017-09-01

    To investigate the temperature dependence of the resonance frequency of lipid-dissolved xenon (LDX) and to assess the accuracy of LDX-based MR thermometry. The chemical shift temperature dependence of water protons, methylene protons, and LDX was measured from samples containing tissues with varying fat contents using a high-resolution NMR spectrometer. LDX results were then used to acquire relative and absolute temperature maps in vivo and the results were compared with PRF-based MR thermometry. The temperature dependence of proton resonance frequency (PRF) is strongly affected by the specific distribution of water and fat. A redistribution of water and fat compartments can reduce the apparent temperature dependence of the water chemical shift from -0.01 ppm/°C to -0.006 ppm, whereas the LDX chemical shift shows a consistent temperature dependence of -0.21 ppm/°C. The use of the methylene protons resonance frequency as internal reference improves the accuracy of LDX-based MR thermometry, but degrades that of PRF-based MR thermometry, as microscopic susceptibility gradients affected lipid and water spins differently. The LDX resonance frequency, with its higher temperature dependence, provides more accurate and precise temperature measurements, both in vitro and in vivo. More importantly, the resonance frequency of nearby methylene protons can be used to extract absolute temperature information. Magn Reson Med 78:1070-1079, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

  10. National Stormwater Calculator

    EPA Pesticide Factsheets

    EPA’s National Stormwater Calculator (SWC) is a desktop application that estimates the annual amount of rainwater and frequency of runoff from a specific site anywhere in the United States (including Puerto Rico).

  11. WWVB: A Half Century of Delivering Accurate Frequency and Time by Radio

    PubMed Central

    Lombardi, Michael A; Nelson, Glenn K

    2014-01-01

    In commemoration of its 50th anniversary of broadcasting from Fort Collins, Colorado, this paper provides a history of the National Institute of Standards and Technology (NIST) radio station WWVB. The narrative describes the evolution of the station, from its origins as a source of standard frequency, to its current role as the source of time-of-day synchronization for many millions of radio controlled clocks. PMID:26601026

  12. Low frequency acoustic and electromagnetic scattering

    NASA Technical Reports Server (NTRS)

    Hariharan, S. I.; Maccamy, R. C.

    1986-01-01

    This paper deals with two classes of problems arising from acoustics and electromagnetics scattering in the low frequency stations. The first class of problem is solving Helmholtz equation with Dirichlet boundary conditions on an arbitrary two dimensional body while the second one is an interior-exterior interface problem with Helmholtz equation in the exterior. Low frequency analysis show that there are two intermediate problems which solve the above problems accurate to 0(k/2/ log k) where k is the frequency. These solutions greatly differ from the zero frequency approximations. For the Dirichlet problem numerical examples are shown to verify the theoretical estimates.

  13. Precision Teaching, Frequency-Building, and Ballet Dancing

    ERIC Educational Resources Information Center

    Lokke, Gunn E. H.; Lokke, Jon A.; Arntzen, Erick

    2008-01-01

    This article reports the effectiveness of a brief intervention aimed at achieving fluency in basic ballet moves in a 9-year-old Norwegian girl by use of frequency-building and Precision Teaching procedures. One nonfluent ballet move was pinpointed, and instructional and training procedures designed to increase the frequency of accurate responding…

  14. The effect of the flexibility of hydrogen bonding network on low-frequency motions of amino acids. Evidence from Terahertz spectroscopy and DFT calculations

    NASA Astrophysics Data System (ADS)

    Li, Yin; Lukács, András; Bordács, Sándor; Móczár, János; Nyitrai, Miklós; Hebling, János

    2018-02-01

    Low-frequency modes of L-Asp and L-Asn were studied in the range from 0.1 to 3.0 THz using time-domain Terahertz spectroscopy and density functional theory calculation. The results show that PBE-D2 shows more success than BLYP-D2 in prediction of THz absorption spectra. To compare their low-frequency modes, we adopted ;vibrational character ID strips; proposed by Schmuttenmaer and coworkers [Journal of Physical Chemistry B, 117, 10444(2013)]. We found that the most intense THz absorption peaks of two compounds both involve severe distortion of their hydrogen bonding networks. Due to less rigid hydrogen bonding network in L-Asp, the side chain (carboxyl group) of L-Asp exhibits larger motions than that (carboxamide group) of L-Asn in low-frequency modes.

  15. 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.

  16. An Accurate Direction Finding Scheme Using Virtual Antenna Array via Smartphones

    PubMed Central

    Wang, Xiaopu; Xiong, Yan; Huang, Wenchao

    2016-01-01

    With the development of localization technologies, researchers solve the indoor localization problems using diverse methods and equipment. Most localization techniques require either specialized devices or fingerprints, which are inconvenient for daily use. Therefore, we propose and implement an accurate, efficient and lightweight system for indoor direction finding using common smartphones and loudspeakers. Our method is derived from a key insight: By moving a smartphone in regular patterns, we can effectively emulate the sensitivity and functionality of a Uniform Antenna Array to estimate the angle of arrival of the target signal. Specifically, a user only needs to hold his smartphone still in front of him, and then rotate his body around 360∘ duration with the smartphone at an approximate constant velocity. Then, our system can provide accurate directional guidance and lead the user to their destinations (normal loudspeakers we preset in the indoor environment transmitting high frequency acoustic signals) after a few measurements. Major challenges in implementing our system are not only imitating a virtual antenna array by ordinary smartphones but also overcoming the detection difficulties caused by the complex indoor environment. In addition, we leverage the gyroscope of the smartphone to reduce the impact of a user’s motion pattern change to the accuracy of our system. In order to get rid of the multipath effect, we leverage multiple signal classification to calculate the direction of the target signal, and then design and deploy our system in various indoor scenes. Extensive comparative experiments show that our system is reliable under various circumstances. PMID:27801866

  17. An Accurate Direction Finding Scheme Using Virtual Antenna Array via Smartphones.

    PubMed

    Wang, Xiaopu; Xiong, Yan; Huang, Wenchao

    2016-10-29

    With the development of localization technologies, researchers solve the indoor localization problems using diverse methods and equipment. Most localization techniques require either specialized devices or fingerprints, which are inconvenient for daily use. Therefore, we propose and implement an accurate, efficient and lightweight system for indoor direction finding using common smartphones and loudspeakers. Our method is derived from a key insight: By moving a smartphone in regular patterns, we can effectively emulate the sensitivity and functionality of a Uniform Antenna Array to estimate the angle of arrival of the target signal. Specifically, a user only needs to hold his smartphone still in front of him, and then rotate his body around 360 ∘ duration with the smartphone at an approximate constant velocity. Then, our system can provide accurate directional guidance and lead the user to their destinations (normal loudspeakers we preset in the indoor environment transmitting high frequency acoustic signals) after a few measurements. Major challenges in implementing our system are not only imitating a virtual antenna array by ordinary smartphones but also overcoming the detection difficulties caused by the complex indoor environment. In addition, we leverage the gyroscope of the smartphone to reduce the impact of a user's motion pattern change to the accuracy of our system. In order to get rid of the multipath effect, we leverage multiple signal classification to calculate the direction of the target signal, and then design and deploy our system in various indoor scenes. Extensive comparative experiments show that our system is reliable under various circumstances.

  18. Robust, frequency-stable and accurate mid-IR laser spectrometer based on frequency comb metrology of quantum cascade lasers up-converted in orientation-patterned GaAs.

    PubMed

    Hansen, Michael G; Ernsting, Ingo; Vasilyev, Sergey V; Grisard, Arnaud; Lallier, Eric; Gérard, Bruno; Schiller, Stephan

    2013-11-04

    We demonstrate a robust and simple method for measurement, stabilization and tuning of the frequency of cw mid-infrared (MIR) lasers, in particular of quantum cascade lasers. The proof of principle is performed with a quantum cascade laser at 5.4 µm, which is upconverted to 1.2 µm by sum-frequency generation in orientation-patterned GaAs with the output of a standard high-power cw 1.5 µm fiber laser. Both the 1.2 µm and the 1.5 µm waves are measured by a standard Er:fiber frequency comb. Frequency measurement at the 100 kHz-level, stabilization to sub-10 kHz level, controlled frequency tuning and long-term stability are demonstrated.

  19. 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.

  20. eQuilibrator--the biochemical thermodynamics calculator.

    PubMed

    Flamholz, Avi; Noor, Elad; Bar-Even, Arren; Milo, Ron

    2012-01-01

    The laws of thermodynamics constrain the action of biochemical systems. However, thermodynamic data on biochemical compounds can be difficult to find and is cumbersome to perform calculations with manually. Even simple thermodynamic questions like 'how much Gibbs energy is released by ATP hydrolysis at pH 5?' are complicated excessively by the search for accurate data. To address this problem, eQuilibrator couples a comprehensive and accurate database of thermodynamic properties of biochemical compounds and reactions with a simple and powerful online search and calculation interface. The web interface to eQuilibrator (http://equilibrator.weizmann.ac.il) enables easy calculation of Gibbs energies of compounds and reactions given arbitrary pH, ionic strength and metabolite concentrations. The eQuilibrator code is open-source and all thermodynamic source data are freely downloadable in standard formats. Here we describe the database characteristics and implementation and demonstrate its use.

  1. eQuilibrator—the biochemical thermodynamics calculator

    PubMed Central

    Flamholz, Avi; Noor, Elad; Bar-Even, Arren; Milo, Ron

    2012-01-01

    The laws of thermodynamics constrain the action of biochemical systems. However, thermodynamic data on biochemical compounds can be difficult to find and is cumbersome to perform calculations with manually. Even simple thermodynamic questions like ‘how much Gibbs energy is released by ATP hydrolysis at pH 5?’ are complicated excessively by the search for accurate data. To address this problem, eQuilibrator couples a comprehensive and accurate database of thermodynamic properties of biochemical compounds and reactions with a simple and powerful online search and calculation interface. The web interface to eQuilibrator (http://equilibrator.weizmann.ac.il) enables easy calculation of Gibbs energies of compounds and reactions given arbitrary pH, ionic strength and metabolite concentrations. The eQuilibrator code is open-source and all thermodynamic source data are freely downloadable in standard formats. Here we describe the database characteristics and implementation and demonstrate its use. PMID:22064852

  2. Body Mass Index: Calculator for Child and Teen

    MedlinePlus

    ... Healthy Weight Sample Link BMI Percentile Calculator for Child and Teen English Version Language: English Español (Spanish) ... and Weight Accurately At Home BMI Calculator for Child and Teen ( English | Metric ) 1. Birth Date : Month: ...

  3. 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.

  4. 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.

  5. Stress-induced crystal transition of poly(butylene succinate) studied by terahertz and low-frequency Raman spectroscopy and quantum chemical calculation

    NASA Astrophysics Data System (ADS)

    Tatsuoka, Seika; Sato, Harumi

    2018-05-01

    We measured terahertz (THz) and low-frequency Raman spectra of Poly (butylene succinate) (PBS) which shows the crystal transition from α to β by stretching. For the assignment of the absorption peaks in the low-frequency region, we performed quantum chemical calculations with Cartesian-coordinate tensor transfer (CCT) method. Four major peaks appeared in the THz spectra of PBS at around 58, 76, 90, and 100 cm-1, and in the low-frequency Raman spectra a peak was observed at 88 cm-1. The THz peak at 100 cm-1 and the Raman peak at 88 cm-1 show a shift to a lower wavenumber region with increasing temperature. The quantum chemical calculation of β crystal form reveals the new peak appears above 100 cm-1. It was found that two kinds of peaks overlapped at around 100 cm-1 in the THz spectra of PBS. One of them can be assigned to a weak hydrogen bond between the C=O and CH2 groups in the intermolecular chains, which is perpendicular to the molecular chain of the α crystal form. Another one showed a parallel polarization which can be assigned to the intramolecular interaction between O (ether) and H-C groups in the β crystal form. The position of the peak at around 100 cm-1 in the perpendicular polarization changed to a lower wavenumber region with stretching, because of the weakening of the intermolecular hydrogen bonding by increasing the interatomic distances. On the other hand, that of the parallel polarization shifts to a higher wavenumber region because of the shortening of the interatomic distance from α to β crystal form (the strength of the intramolecular hydrogen bonding became stronger) by stretching.

  6. A new coarse-grained model for E. coli cytoplasm: accurate calculation of the diffusion coefficient of proteins and observation of anomalous diffusion.

    PubMed

    Hasnain, Sabeeha; McClendon, Christopher L; Hsu, Monica T; Jacobson, Matthew P; Bandyopadhyay, Pradipta

    2014-01-01

    A new coarse-grained model of the E. coli cytoplasm is developed by describing the proteins of the cytoplasm as flexible units consisting of one or more spheres that follow Brownian dynamics (BD), with hydrodynamic interactions (HI) accounted for by a mean-field approach. Extensive BD simulations were performed to calculate the diffusion coefficients of three different proteins in the cellular environment. The results are in close agreement with experimental or previously simulated values, where available. Control simulations without HI showed that use of HI is essential to obtain accurate diffusion coefficients. Anomalous diffusion inside the crowded cellular medium was investigated with Fractional Brownian motion analysis, and found to be present in this model. By running a series of control simulations in which various forces were removed systematically, it was found that repulsive interactions (volume exclusion) are the main cause for anomalous diffusion, with a secondary contribution from HI.

  7. Sherborne Missile Fire Frequency with Unconstraint Parameters

    NASA Astrophysics Data System (ADS)

    Dong, Shaquan

    2018-01-01

    For the modeling problem of shipborne missile fire frequency, the fire frequency models with unconstant parameters were proposed, including maximum fire frequency models with unconstant parameters, and actual fire frequency models with unconstant parameters, which can be used to calculate the missile fire frequency with unconstant parameters.

  8. A practical implementation of multi-frequency widefield frequency-domain FLIM

    PubMed Central

    Chen, Hongtao

    2013-01-01

    Widefield frequency-domain fluorescence lifetime imaging microscopy (FD-FLIM) is a fast and accurate method to measure the fluorescence lifetime, especially in kinetic studies in biomedical researches. However, the small range of modulation frequencies available in commercial instruments makes this technique limited in its applications. Here we describe a practical implementation of multi-frequency widefield FD-FLIM using a pulsed supercontinuum laser and a direct digital synthesizer. In this instrument we use a pulse to modulate the image intensifier rather than the more conventional sine wave modulation. This allows parallel multi-frequency FLIM measurement using the Fast Fourier Transform and the cross-correlation technique, which permits precise and simultaneous isolation of individual frequencies. In addition, the pulse modulation at the cathode of image intensifier restored the loss of optical resolution caused by the defocusing effect when the voltage at the cathode is sinusoidally modulated. Furthermore, in our implementation of this technique, data can be graphically analyzed by the phasor method while data are acquired, which allows easy fit-free lifetime analysis of FLIM images. Here our measurements of standard fluorescent samples and a Föster resonance energy transfer pair demonstrate that the widefield multi-frequency FLIM system is a valuable and simple tool in fluorescence imaging studies. PMID:23296945

  9. 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.

  10. Accurate Binding Free Energy Predictions in Fragment Optimization.

    PubMed

    Steinbrecher, Thomas B; Dahlgren, Markus; Cappel, Daniel; Lin, Teng; Wang, Lingle; Krilov, Goran; Abel, Robert; Friesner, Richard; Sherman, Woody

    2015-11-23

    Predicting protein-ligand binding free energies is a central aim of computational structure-based drug design (SBDD)--improved accuracy in binding free energy predictions could significantly reduce costs and accelerate project timelines in lead discovery and optimization. The recent development and validation of advanced free energy calculation methods represents a major step toward this goal. Accurately predicting the relative binding free energy changes of modifications to ligands is especially valuable in the field of fragment-based drug design, since fragment screens tend to deliver initial hits of low binding affinity that require multiple rounds of synthesis to gain the requisite potency for a project. In this study, we show that a free energy perturbation protocol, FEP+, which was previously validated on drug-like lead compounds, is suitable for the calculation of relative binding strengths of fragment-sized compounds as well. We study several pharmaceutically relevant targets with a total of more than 90 fragments and find that the FEP+ methodology, which uses explicit solvent molecular dynamics and physics-based scoring with no parameters adjusted, can accurately predict relative fragment binding affinities. The calculations afford R(2)-values on average greater than 0.5 compared to experimental data and RMS errors of ca. 1.1 kcal/mol overall, demonstrating significant improvements over the docking and MM-GBSA methods tested in this work and indicating that FEP+ has the requisite predictive power to impact fragment-based affinity optimization projects.

  11. 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

  12. Acceleration of intensity-modulated radiotherapy dose calculation by importance sampling of the calculation matrices.

    PubMed

    Thieke, Christian; Nill, Simeon; Oelfke, Uwe; Bortfeld, Thomas

    2002-05-01

    In inverse planning for intensity-modulated radiotherapy, the dose calculation is a crucial element limiting both the maximum achievable plan quality and the speed of the optimization process. One way to integrate accurate dose calculation algorithms into inverse planning is to precalculate the dose contribution of each beam element to each voxel for unit fluence. These precalculated values are stored in a big dose calculation matrix. Then the dose calculation during the iterative optimization process consists merely of matrix look-up and multiplication with the actual fluence values. However, because the dose calculation matrix can become very large, this ansatz requires a lot of computer memory and is still very time consuming, making it not practical for clinical routine without further modifications. In this work we present a new method to significantly reduce the number of entries in the dose calculation matrix. The method utilizes the fact that a photon pencil beam has a rapid radial dose falloff, and has very small dose values for the most part. In this low-dose part of the pencil beam, the dose contribution to a voxel is only integrated into the dose calculation matrix with a certain probability. Normalization with the reciprocal of this probability preserves the total energy, even though many matrix elements are omitted. Three probability distributions were tested to find the most accurate one for a given memory size. The sampling method is compared with the use of a fully filled matrix and with the well-known method of just cutting off the pencil beam at a certain lateral distance. A clinical example of a head and neck case is presented. It turns out that a sampled dose calculation matrix with only 1/3 of the entries of the fully filled matrix does not sacrifice the quality of the resulting plans, whereby the cutoff method results in a suboptimal treatment plan.

  13. 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.

  14. Analytic calculations of anharmonic infrared and Raman vibrational spectra

    PubMed Central

    Louant, Orian; Ruud, Kenneth

    2016-01-01

    Using a recently developed recursive scheme for the calculation of high-order geometric derivatives of frequency-dependent molecular properties [Ringholm et al., J. Comp. Chem., 2014, 35, 622], we present the first analytic calculations of anharmonic infrared (IR) and Raman spectra including anharmonicity both in the vibrational frequencies and in the IR and Raman intensities. In the case of anharmonic corrections to the Raman intensities, this involves the calculation of fifth-order energy derivatives—that is, the third-order geometric derivatives of the frequency-dependent polarizability. The approach is applicable to both Hartree–Fock and Kohn–Sham density functional theory. Using generalized vibrational perturbation theory to second order, we have calculated the anharmonic infrared and Raman spectra of the non- and partially deuterated isotopomers of nitromethane, where the inclusion of anharmonic effects introduces combination and overtone bands that are observed in the experimental spectra. For the major features of the spectra, the inclusion of anharmonicities in the calculation of the vibrational frequencies is more important than anharmonic effects in the calculated infrared and Raman intensities. Using methanimine as a trial system, we demonstrate that the analytic approach avoids errors in the calculated spectra that may arise if numerical differentiation schemes are used. PMID:26784673

  15. Multigrid time-accurate integration of Navier-Stokes equations

    NASA Technical Reports Server (NTRS)

    Arnone, Andrea; Liou, Meng-Sing; Povinelli, Louis A.

    1993-01-01

    Efficient acceleration techniques typical of explicit steady-state solvers are extended to time-accurate calculations. Stability restrictions are greatly reduced by means of a fully implicit time discretization. A four-stage Runge-Kutta scheme with local time stepping, residual smoothing, and multigridding is used instead of traditional time-expensive factorizations. Some applications to natural and forced unsteady viscous flows show the capability of the procedure.

  16. Frequency spectrum analyzer with phase-lock

    DOEpatents

    Boland, Thomas J.

    1984-01-01

    A frequency-spectrum analyzer with phase-lock for analyzing the frequency and amplitude of an input signal is comprised of a voltage controlled oscillator (VCO) which is driven by a ramp generator, and a phase error detector circuit. The phase error detector circuit measures the difference in phase between the VCO and the input signal, and drives the VCO locking it in phase momentarily with the input signal. The input signal and the output of the VCO are fed into a correlator which transfers the input signal to a frequency domain, while providing an accurate absolute amplitude measurement of each frequency component of the input signal.

  17. Fast and accurate computation of projected two-point functions

    NASA Astrophysics Data System (ADS)

    Grasshorn Gebhardt, Henry S.; Jeong, Donghui

    2018-01-01

    We present the two-point function from the fast and accurate spherical Bessel transformation (2-FAST) algorithmOur code is available at https://github.com/hsgg/twoFAST. for a fast and accurate computation of integrals involving one or two spherical Bessel functions. These types of integrals occur when projecting the galaxy power spectrum P (k ) onto the configuration space, ξℓν(r ), or spherical harmonic space, Cℓ(χ ,χ'). First, we employ the FFTLog transformation of the power spectrum to divide the calculation into P (k )-dependent coefficients and P (k )-independent integrations of basis functions multiplied by spherical Bessel functions. We find analytical expressions for the latter integrals in terms of special functions, for which recursion provides a fast and accurate evaluation. The algorithm, therefore, circumvents direct integration of highly oscillating spherical Bessel functions.

  18. Accurate Rapid Lifetime Determination on Time-Gated FLIM Microscopy with Optical Sectioning

    PubMed Central

    Silva, Susana F.; Domingues, José Paulo

    2018-01-01

    Time-gated fluorescence lifetime imaging microscopy (FLIM) is a powerful technique to assess the biochemistry of cells and tissues. When applied to living thick samples, it is hampered by the lack of optical sectioning and the need of acquiring many images for an accurate measurement of fluorescence lifetimes. Here, we report on the use of processing techniques to overcome these limitations, minimizing the acquisition time, while providing optical sectioning. We evaluated the application of the HiLo and the rapid lifetime determination (RLD) techniques for accurate measurement of fluorescence lifetimes with optical sectioning. HiLo provides optical sectioning by combining the high-frequency content from a standard image, obtained with uniform illumination, with the low-frequency content of a second image, acquired using structured illumination. Our results show that HiLo produces optical sectioning on thick samples without degrading the accuracy of the measured lifetimes. We also show that instrument response function (IRF) deconvolution can be applied with the RLD technique on HiLo images, improving greatly the accuracy of the measured lifetimes. These results open the possibility of using the RLD technique with pulsed diode laser sources to determine accurately fluorescence lifetimes in the subnanosecond range on thick multilayer samples, providing that offline processing is allowed. PMID:29599938

  19. Accurate Rapid Lifetime Determination on Time-Gated FLIM Microscopy with Optical Sectioning.

    PubMed

    Silva, Susana F; Domingues, José Paulo; Morgado, António Miguel

    2018-01-01

    Time-gated fluorescence lifetime imaging microscopy (FLIM) is a powerful technique to assess the biochemistry of cells and tissues. When applied to living thick samples, it is hampered by the lack of optical sectioning and the need of acquiring many images for an accurate measurement of fluorescence lifetimes. Here, we report on the use of processing techniques to overcome these limitations, minimizing the acquisition time, while providing optical sectioning. We evaluated the application of the HiLo and the rapid lifetime determination (RLD) techniques for accurate measurement of fluorescence lifetimes with optical sectioning. HiLo provides optical sectioning by combining the high-frequency content from a standard image, obtained with uniform illumination, with the low-frequency content of a second image, acquired using structured illumination. Our results show that HiLo produces optical sectioning on thick samples without degrading the accuracy of the measured lifetimes. We also show that instrument response function (IRF) deconvolution can be applied with the RLD technique on HiLo images, improving greatly the accuracy of the measured lifetimes. These results open the possibility of using the RLD technique with pulsed diode laser sources to determine accurately fluorescence lifetimes in the subnanosecond range on thick multilayer samples, providing that offline processing is allowed.

  20. Low-dimensional, morphologically accurate models of subthreshold membrane potential

    PubMed Central

    Kellems, Anthony R.; Roos, Derrick; Xiao, Nan; Cox, Steven J.

    2009-01-01

    The accurate simulation of a neuron’s ability to integrate distributed synaptic input typically requires the simultaneous solution of tens of thousands of ordinary differential equations. For, in order to understand how a cell distinguishes between input patterns we apparently need a model that is biophysically accurate down to the space scale of a single spine, i.e., 1 μm. We argue here that one can retain this highly detailed input structure while dramatically reducing the overall system dimension if one is content to accurately reproduce the associated membrane potential at a small number of places, e.g., at the site of action potential initiation, under subthreshold stimulation. The latter hypothesis permits us to approximate the active cell model with an associated quasi-active model, which in turn we reduce by both time-domain (Balanced Truncation) and frequency-domain (ℋ2 approximation of the transfer function) methods. We apply and contrast these methods on a suite of typical cells, achieving up to four orders of magnitude in dimension reduction and an associated speed-up in the simulation of dendritic democratization and resonance. We also append a threshold mechanism and indicate that this reduction has the potential to deliver an accurate quasi-integrate and fire model. PMID:19172386

  1. 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.

  2. SU-F-J-217: Accurate Dose Volume Parameters Calculation for Revealing Rectum Dose-Toxicity Effect Using Deformable Registration in Cervical Cancer Brachytherapy: A Pilot Study

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

    Zhen, X; Chen, H; Liao, Y

    Purpose: To study the feasibility of employing deformable registration methods for accurate rectum dose volume parameters calculation and their potentials in revealing rectum dose-toxicity between complication and non-complication cervical cancer patients with brachytherapy treatment. Method and Materials: Data from 60 patients treated with BT including planning images, treatment plans, and follow-up clinical exam were retrospectively collected. Among them, 12 patients complained about hematochezia were further examined with colonoscopy and scored as Grade 1–3 complication (CP). Meanwhile, another 12 non-complication (NCP) patients were selected as a reference group. To seek for potential gains in rectum toxicity prediction when fractional anatomical deformationsmore » are account for, the rectum dose volume parameters D0.1/1/2cc of the selected patients were retrospectively computed by three different approaches: the simple “worstcase scenario” (WS) addition method, an intensity-based deformable image registration (DIR) algorithm-Demons, and a more accurate, recent developed local topology preserved non-rigid point matching algorithm (TOP). Statistical significance of the differences between rectum doses of the CP group and the NCP group were tested by a two-tailed t-test and results were considered to be statistically significant if p < 0.05. Results: For the D0.1cc, no statistical differences are found between the CP and NCP group in all three methods. For the D1cc, dose difference is not detected by the WS method, however, statistical differences between the two groups are observed by both Demons and TOP, and more evident in TOP. For the D2cc, the CP and NCP cases are statistically significance of the difference for all three methods but more pronounced with TOP. Conclusion: In this study, we calculated the rectum D0.1/1/2cc by simple WS addition and two DIR methods and seek for gains in rectum toxicity prediction. The results favor the claim that

  3. A Robust Motion Artifact Detection Algorithm for Accurate Detection of Heart Rates From Photoplethysmographic Signals Using Time-Frequency Spectral Features.

    PubMed

    Dao, Duy; Salehizadeh, S M A; Noh, Yeonsik; Chong, Jo Woon; Cho, Chae Ho; McManus, Dave; Darling, Chad E; Mendelson, Yitzhak; Chon, Ki H

    2017-09-01

    Motion and noise artifacts (MNAs) impose limits on the usability of the photoplethysmogram (PPG), particularly in the context of ambulatory monitoring. MNAs can distort PPG, causing erroneous estimation of physiological parameters such as heart rate (HR) and arterial oxygen saturation (SpO2). In this study, we present a novel approach, "TifMA," based on using the time-frequency spectrum of PPG to first detect the MNA-corrupted data and next discard the nonusable part of the corrupted data. The term "nonusable" refers to segments of PPG data from which the HR signal cannot be recovered accurately. Two sequential classification procedures were included in the TifMA algorithm. The first classifier distinguishes between MNA-corrupted and MNA-free PPG data. Once a segment of data is deemed MNA-corrupted, the next classifier determines whether the HR can be recovered from the corrupted segment or not. A support vector machine (SVM) classifier was used to build a decision boundary for the first classification task using data segments from a training dataset. Features from time-frequency spectra of PPG were extracted to build the detection model. Five datasets were considered for evaluating TifMA performance: (1) and (2) were laboratory-controlled PPG recordings from forehead and finger pulse oximeter sensors with subjects making random movements, (3) and (4) were actual patient PPG recordings from UMass Memorial Medical Center with random free movements and (5) was a laboratory-controlled PPG recording dataset measured at the forehead while the subjects ran on a treadmill. The first dataset was used to analyze the noise sensitivity of the algorithm. Datasets 2-4 were used to evaluate the MNA detection phase of the algorithm. The results from the first phase of the algorithm (MNA detection) were compared to results from three existing MNA detection algorithms: the Hjorth, kurtosis-Shannon entropy, and time-domain variability-SVM approaches. This last is an approach

  4. Calculations of the Electric Fields in Liquid Solutions

    PubMed Central

    Fried, Stephen D.; Wang, Lee-Ping; Boxer, Steven G.; Ren, Pengyu; Pande, Vijay S.

    2014-01-01

    The electric field created by a condensed phase environment is a powerful and convenient descriptor for intermolecular interactions. Not only does it provide a unifying language to compare many different types of interactions, but it also possesses clear connections to experimental observables, such as vibrational Stark effects. We calculate here the electric fields experienced by a vibrational chromophore (the carbonyl group of acetophenone) in an array of solvents of diverse polarities using molecular dynamics simulations with the AMOEBA polarizable force field. The mean and variance of the calculated electric fields correlate well with solvent-induced frequency shifts and band broadening, suggesting Stark effects as the underlying mechanism of these key solution phase spectral effects. Compared to fixed-charge and continuum models, AMOEBA was the only model examined that could describe non-polar, polar, and hydrogen bonding environments in a consistent fashion. Nevertheless, we found that fixed-charge force fields and continuum models were able to replicate some results of the polarizable simulations accurately, allowing us to clearly identify which properties and situations require explicit polarization and/or atomistic representations to be modeled properly, and for which properties and situations simpler models are sufficient. We also discuss the ramifications of these results for modeling electrostatics in complex environments, such as proteins. PMID:24304155

  5. On the Calculation of Uncertainty Statistics with Error Bounds for CFD Calculations Containing Random Parameters and Fields

    NASA Technical Reports Server (NTRS)

    Barth, Timothy J.

    2016-01-01

    This chapter discusses the ongoing development of combined uncertainty and error bound estimates for computational fluid dynamics (CFD) calculations subject to imposed random parameters and random fields. An objective of this work is the construction of computable error bound formulas for output uncertainty statistics that guide CFD practitioners in systematically determining how accurately CFD realizations should be approximated and how accurately uncertainty statistics should be approximated for output quantities of interest. Formal error bounds formulas for moment statistics that properly account for the presence of numerical errors in CFD calculations and numerical quadrature errors in the calculation of moment statistics have been previously presented in [8]. In this past work, hierarchical node-nested dense and sparse tensor product quadratures are used to calculate moment statistics integrals. In the present work, a framework has been developed that exploits the hierarchical structure of these quadratures in order to simplify the calculation of an estimate of the quadrature error needed in error bound formulas. When signed estimates of realization error are available, this signed error may also be used to estimate output quantity of interest probability densities as a means to assess the impact of realization error on these density estimates. Numerical results are presented for CFD problems with uncertainty to demonstrate the capabilities of this framework.

  6. Accurate Calculation of Oscillator Strengths for CI II Lines Using Non-orthogonal Wavefunctions

    NASA Technical Reports Server (NTRS)

    Tayal, S. S.

    2004-01-01

    Non-orthogonal orbitals technique in the multiconfiguration Hartree-Fock approach is used to calculate oscillator strengths and transition probabilities for allowed and intercombination lines in Cl II. The relativistic corrections are included through the Breit-Pauli Hamiltonian. The Cl II wave functions show strong term dependence. The non-orthogonal orbitals are used to describe the term dependence of radial functions. Large sets of spectroscopic and correlation functions are chosen to describe adequately strong interactions in the 3s(sup 2)3p(sup 3)nl (sup 3)Po, (sup 1)Po and (sup 3)Do Rydberg series and to properly account for the important correlation and relaxation effects. The length and velocity forms of oscillator strength show good agreement for most transitions. The calculated radiative lifetime for the 3s3p(sup 5) (sup 3)Po state is in good agreement with experiment.

  7. 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

  8. Linear and nonlinear frequency- and time-domain spectroscopy with multiple frequency combs.

    PubMed

    Bennett, Kochise; Rouxel, Jeremy R; Mukamel, Shaul

    2017-09-07

    Two techniques that employ equally spaced trains of optical pulses to map an optical high frequency into a low frequency modulation of the signal that can be detected in real time are compared. The development of phase-stable optical frequency combs has opened up new avenues to metrology and spectroscopy. The ability to generate a series of frequency spikes with precisely controlled separation permits a fast, highly accurate sampling of the material response. Recently, pairs of frequency combs with slightly different repetition rates have been utilized to down-convert material susceptibilities from the optical to microwave regime where they can be recorded in real time. We show how this one-dimensional dual comb technique can be extended to multiple dimensions by using several combs. We demonstrate how nonlinear susceptibilities can be quickly acquired using this technique. In a second class of techniques, sequences of ultrafast mode locked laser pulses are used to recover pathways of interactions contributing to nonlinear susceptibilities by using a photo-acoustic modulation varying along the sequences. We show that these techniques can be viewed as a time-domain analog of the multiple frequency comb scheme.

  9. Multi-frequency modes in superconducting resonators: Bridging frequency gaps in off-resonant couplings

    NASA Astrophysics Data System (ADS)

    Andersen, Christian Kraglund; Mølmer, Klaus

    2015-03-01

    A SQUID inserted in a superconducting waveguide resonator imposes current and voltage boundary conditions that makes it suitable as a tuning element for the resonator modes. If such a SQUID element is subject to a periodically varying magnetic flux, the resonator modes acquire frequency side bands. We calculate the multi-frequency eigenmodes and these can couple resonantly to physical systems with different transition frequencies and this makes the resonator an efficient quantum bus for state transfer and coherent quantum operations in hybrid quantum systems. As an example of the application, we determine their coupling to transmon qubits with different frequencies and we present a bi-chromatic scheme for entanglement and gate operations. In this calculation, we obtain a maximally entangled state with a fidelity F = 95 % . Our proposal is competitive with the achievements of other entanglement-gates with superconducting devices and it may offer some advantages: (i) There is no need for additional control lines and dephasing associated with the conventional frequency tuning of qubits. (ii) When our qubits are idle, they are far detuned with respect to each other and to the resonator, and hence they are immune to cross talk and Purcell-enhanced decay.

  10. 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.

  11. 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.

  12. Satellite time and frequency transfer (STIFT)

    NASA Technical Reports Server (NTRS)

    Vessot, R. F. C.

    1983-01-01

    The concept of placing a hydrogen maser high stability clock in Earth orbit to provide accurate time and frequency comparisons worldwide to major timing centers and to a large number of radio observatory antenna sites involved in VLBI measurements was studied. The proposal was chiefly directed toward studies and initial hardware designs for time comparisons between hydrogen maser frequency standards and to modifications of the hydrogen maser for long-term use in space.

  13. Insights to Superconducting Radio-Frequency Cavity Processing from First Principles Calculations and Spectroscopic Techniques

    NASA Astrophysics Data System (ADS)

    Ford, Denise Christine

    Insights to the fundamental processes that occur during the manufacturing of niobium superconducting radio-frequency (SRF) cavities are provided via analyses of density functional theory calculations and Raman, infrared, and nuclear magnetic resonance (NMR) spectra. I show that during electropolishing fluorine is bound and released by the reaction of the acid components in the solution: HF + H2SO4 <-> HFSO3 + H2O. This result implies that new recipes can possibly be developed on the principle of controlled release of fluorine by a chemical reaction. I also show that NMR or Raman spectroscopy can be used to monitor the free fluorine when polishing with the standard electropolishing recipe. Density functional theory was applied to calculate the properties of common processing impurities---hydrogen, oxygen, nitrogen, and carbon---in the niobium. These impurities lower the superconducting transition temperature of niobium, and hydride precipitates are at best weakly superconducting. I modeled several of the niobium hydride phases relevant to SRF cavities, and explain the phase changes in the niobium hydrogen system based on the charge transfer between niobium and hydrogen and the strain field inside of the niobium. I also present evidence for a niobium lattice vacancy serving as a nucleation center for hydride phase formation. In considering the other chemical impurities in niobium, I show that the absorption of oxygen into a niobium lattice vacancy is preferred over the absorption of hydrogen, which indicates that oxygen can block these phase nucleation centers. I also show that dissolved oxygen atoms can trap dissolved hydrogen atoms to prevent niobium hydride phase formation. Nitrogen and carbon were studied in less depth, but behaved similarly to oxygen. Based on these results and a literature survey, I propose a mechanism for the success of the low-temperature anneal applied to niobium SRF cavities. Finally, I present the beginning of a model to describe magnetic

  14. Insights to Superconducting Radio-Frequency Cavity Processing from First Principles Calculations and Spectroscopic Techniques

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

    Ford, Denise Christine

    Insights to the fundamental processes that occur during the manufacturing of niobium superconducting radio-frequency (SRF) cavities are provided via analyses of density functional theory calculations and Raman, infrared, and nuclear magnetic resonance (NMR) spectra. I show that during electropolishing fluorine is bound and released by the reaction of the acid components in the solution: HF + H 2SO 4 <-> HFSO 3 + H 2O. This result implies that new recipes can possibly be developed on the principle of controlled release of fluorine by a chemical reaction. I also show that NMR or Raman spectroscopy can be used to monitormore » the free fluorine when polishing with the standard electropolishing recipe. Density functional theory was applied to calculate the properties of common processing impurities – hydrogen, oxygen, nitrogen, and carbon – in the niobium. These impurities lower the superconducting transition temperature of niobium, and hydride precipitates are at best weakly superconducting. I modeled several of the niobium hydride phases relevant to SRF cavities, and explain the phase changes in the niobium hydrogen system based on the charge transfer between niobium and hydrogen and the strain field inside of the niobium. I also present evidence for a niobium lattice vacancy serving as a nucleation center for hydride phase formation. In considering the other chemical impurities in niobium, I show that the absorption of oxygen into a niobium lattice vacancy is preferred over the absorption of hydrogen, which indicates that oxygen can block these phase nucleation centers. I also show that dissolved oxygen atoms can trap dissolved hydrogen atoms to prevent niobium hydride phase formation. Nitrogen and carbon were studied in less depth, but behaved similarly to oxygen. Based on these results and a literature survey, I propose a mechanism for the success of the low-temperature anneal applied to niobium SRF cavities. Finally, I present the beginning of a model to

  15. First-principles calculations of niobium hydride formation in superconducting radio-frequency cavities

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

    Ford, Denise C.; Cooley, Lance D.; Seidman, David N.

    Niobium hydride is suspected to be a major contributor to degradation of the quality factor of niobium superconducting radio-frequency (SRF) cavities. In this study, we connect the fundamental properties of hydrogen in niobium to SRF cavity performance and processing. We modeled several of the niobium hydride phases relevant to SRF cavities and present their thermodynamic, electronic, and geometric properties determined from calculations based on density-functional theory. We find that the absorption of hydrogen from the gas phase into niobium is exothermic and hydrogen becomes somewhat anionic. The absorption of hydrogen by niobium lattice vacancies is strongly preferred over absorption intomore » interstitial sites. A single vacancy can accommodate six hydrogen atoms in the symmetrically equivalent lowest-energy sites and additional hydrogen in the nearby interstitial sites affected by the strain field: this indicates that a vacancy can serve as a nucleation center for hydride phase formation. Small hydride precipitates may then occur near lattice vacancies upon cooling. Vacancy clusters and extended defects should also be enriched in hydrogen, potentially resulting in extended hydride phase regions upon cooling. We also assess the phase changes in the niobium-hydrogen system based on charge transfer between niobium and hydrogen, the strain field associated with interstitial hydrogen, and the geometry of the hydride phases. The results of this study stress the importance of not only the hydrogen content in niobium, but also the recovery state of niobium for the performance of SRF cavities.« less

  16. Frequency-domain multiscale quantum mechanics/electromagnetics simulation method

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

    Meng, Lingyi; Yin, Zhenyu; Yam, ChiYung, E-mail: yamcy@yangtze.hku.hk, E-mail: ghc@everest.hku.hk

    A frequency-domain quantum mechanics and electromagnetics (QM/EM) method is developed. Compared with the time-domain QM/EM method [Meng et al., J. Chem. Theory Comput. 8, 1190–1199 (2012)], the newly developed frequency-domain QM/EM method could effectively capture the dynamic properties of electronic devices over a broader range of operating frequencies. The system is divided into QM and EM regions and solved in a self-consistent manner via updating the boundary conditions at the QM and EM interface. The calculated potential distributions and current densities at the interface are taken as the boundary conditions for the QM and EM calculations, respectively, which facilitate themore » information exchange between the QM and EM calculations and ensure that the potential, charge, and current distributions are continuous across the QM/EM interface. Via Fourier transformation, the dynamic admittance calculated from the time-domain and frequency-domain QM/EM methods is compared for a carbon nanotube based molecular device.« less

  17. 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.

  18. Frequency Analysis of Wing-Rotor System Considering Flexibility in Capsule Based on High-Accurate Method

    NASA Astrophysics Data System (ADS)

    Zhang, Xiayang; Zhu, Ming; Zhao, Meijuan; Wu, Zhe

    2018-05-01

    Based on a typical wing-rotor thrust model on the airship, the dynamic influence of the gyroscopic effects from the tip rotor acting on the overall coupled system has been analyzed. Meanwhile, the flexibility at the capsule boundary has been studied, as well. Hamilton's principle is employed to derive the general governing equations and the numerical Rayleigh-Ritz method is finally chosen in actual frequency computations. A new set of shape functions are put forward and verified which take most of the couplings among dimensions into account. The parameter studies are also conducted to make deep investigations. The results demonstrate that the inherent frequencies are significantly affected by the rotor speed and the flexible capsule condition. When rotor revolves, the modal shapes have reached into complex states and the components of each mode will change with the increment of rotor speed. The flexibility will also greatly reduce the entire frequencies compared with the rigid case. It is also demonstrated that the inherent property will be significantly affected by the mounting geometry, rotor inertia, the structural stiffness, and rotor speed.

  19. Dosage calculations for nurses June L Olsen Dosage calculations for nurses et al Pearson Education £14.99 312pp 9780132068840 0132068842 [Formula: see text].

    PubMed

    2011-05-10

    A COMPREHENSIVE review of dosage calculation for nursing staff, this covers accurate calculation skills and interpretation of units of measurement in the context of safe medication-administration practice.

  20. 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.

  1. 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.

  2. Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

    NASA Astrophysics Data System (ADS)

    Sebastian, S.; Sylvestre, S.; Jayarajan, D.; Amalanathan, M.; Oudayakumar, K.; Gnanapoongothai, T.; Jayavarthanan, T.

    2013-01-01

    In this work, we report harmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of Umbelliferone also known as 7-hydroxycoumarin (7HC). The optimized geometric bond lengths and bond angles obtained by computation (monomer and dimmer) shows good agreement with experimental XRD data. Harmonic frequencies of 7HC were determined and analyzed by DFT utilizing 6-311+G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of Normal Coordinate Analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). The change in electron density (ED) in the σ* and π* antibonding orbitals and stabilization energies E(2) have been calculated by Natural Bond Orbital (NBO) analysis to give clear evidence of stabilization originating in the hyperconjugation of hydrogen-bonded interaction. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra. Microbial activity of studied compounds was tested against Staphylococcus aureus, Streptococcus pyogenes, Bacillus subtilis, Escherichia coli, Psuedomonas aeruginosa, Klebsiella pneumoniae, Proteus mirabilis, Shigella flexneri, Salmonella typhi and Enterococcus faecalis.

  3. 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.

  4. Highly Accurate and Precise Infrared Transition Frequencies of the H_3^+ Cation

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

    Calculation of ab initio potential energy surfaces for molecules to high accuracy is only manageable for a handful of molecular systems. Among them is the simplest polyatomic molecule, the H_3^+ cation. In order to achieve a high degree of accuracy (<1 wn) corrections must be made to the to the traditional Born-Oppenheimer approximation that take into account not only adiabatic and non-adiabatic couplings, but quantum electrodynamic corrections as well. For the lowest rovibrational levels the agreement between theory and experiment is approaching 0.001 wn, whereas the agreement is on the order of 0.01 - 0.1 wn for higher levels which are closely rivaling the uncertainties on the experimental data. As method development for calculating these various corrections progresses it becomes necessary for the uncertainties on the experimental data to be improved in order to properly benchmark the calculations. Previously we have measured 20 rovibrational transitions of H_3^+ with MHz-level precision, all of which have arisen from low lying rotational levels. Here we present new measurements of rovibrational transitions arising from higher rotational and vibrational levels. These transitions not only allow for probing higher energies on the potential energy surface, but through the use of combination differences, will ultimately lead to prediction of the "forbidden" rotational transitions with MHz-level accuracy. L.G. Diniz, J.R. Mohallem, A. Alijah, M. Pavanello, L. Adamowicz, O.L. Polyansky, J. Tennyson Phys. Rev. A (2013), 88, 032506 O.L. Polyansky, A. Alijah, N.F. Zobov, I.I. Mizus, R.I. Ovsyannikov, J. Tennyson, L. Lodi, T. Szidarovszky, A.G. Császár Phil. Trans. R. Soc. A (2012), 370, 5014 J.N. Hodges, A.J. Perry, P.A. Jenkins II, B.M. Siller, B.J. McCall J. Chem. Phys. (2013), 139, 164201 A.J. Perry, J.N. Hodges, C.R. Markus, G.S. Kocheril, B.J. McCall J. Molec. Spectrosc. (2015), 317, 71-73.

  5. Very High Frequency Epr: Instrument and Applications

    NASA Astrophysics Data System (ADS)

    Wang, Wei

    Most Electron Paramagnetic Resonance (EPR, also known as ESR or EMR) experiments are performed at conventional 9 GHz or 35 GHz frequency. But there are numerous situations in which a large increase in the microwave frequency (and/or magnetic field) will result in substantial increase in the information content in EPR spectra. This has motivated us to construct a very high frequency (VHF, 95 GHz) EPR spectrometer at Illinois EPR Research Center. Many advantages of VHF EPR are demonstrated through examples in Chapter 1. The spectrometer and some unique aspects of the instrument are described and documented in Chapter 2. Chapter 3 reports use of the VHF EPR technique to study the structure/spectral relationship of a homologous series of thiophenes, which may be constituents of coal. Two successful methods to generate the cation radicals of these organic sulfur compounds are found. The g matrices (tensors) of the thiophenic radicals are obtained for the first time. The small differences between anisotropic components of the g matrices can be unambiguously resolved. Correlations of the experimentally measured g matrices with the molecular and electronic structures are reported. The g shifts correlate linearly with lambda of their Huckel molecular orbitals; the largest g components are proportional to the pi spin densities on sulfur. In addition, the small proton hyperfine interactions of dibenzothiophene (DBT) are observed for the first time by continuous wave VHF EPR. A multifrequency approach, including auxiliary 2-4 GHz pulsed measurement, has shown that a single set of spin Hamiltonian parameters describes the spin system of DBT over a microwave frequency span of 3 to 95 GHz. These newly available, detailed, and accurate data provide a valuable opportunity to test, and perhaps to improve, the existing theoretical models for predictions on g matrices of organic radicals. Finally, Chapter 4 reports trial calculations of g matrices by several molecular orbital methods.

  6. Teaching Mental Abacus Calculation to Students with Mental Retardation

    ERIC Educational Resources Information Center

    Shen, Hong

    2006-01-01

    The abacus is a calculating tool that has been used in Asia for thousands of years. Mental abacus calculation is a skill in which an abacus image in the mind is used without the actual physical manipulation of the abacus. Using this method, people can perform extremely rapid and accurate mental calculations. Research indicates that abacus training…

  7. 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.

  8. 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…

  9. A flexible and accurate digital volume correlation method applicable to high-resolution volumetric images

    NASA Astrophysics Data System (ADS)

    Pan, Bing; Wang, Bo

    2017-10-01

    Digital volume correlation (DVC) is a powerful technique for quantifying interior deformation within solid opaque materials and biological tissues. In the last two decades, great efforts have been made to improve the accuracy and efficiency of the DVC algorithm. However, there is still a lack of a flexible, robust and accurate version that can be efficiently implemented in personal computers with limited RAM. This paper proposes an advanced DVC method that can realize accurate full-field internal deformation measurement applicable to high-resolution volume images with up to billions of voxels. Specifically, a novel layer-wise reliability-guided displacement tracking strategy combined with dynamic data management is presented to guide the DVC computation from slice to slice. The displacements at specified calculation points in each layer are computed using the advanced 3D inverse-compositional Gauss-Newton algorithm with the complete initial guess of the deformation vector accurately predicted from the computed calculation points. Since only limited slices of interest in the reference and deformed volume images rather than the whole volume images are required, the DVC calculation can thus be efficiently implemented on personal computers. The flexibility, accuracy and efficiency of the presented DVC approach are demonstrated by analyzing computer-simulated and experimentally obtained high-resolution volume images.

  10. High-frequency modulation of ion-acoustic waves.

    NASA Technical Reports Server (NTRS)

    Albright, N. W.

    1972-01-01

    A large amplitude, high-frequency electromagnetic oscillation is impressed on a nonrelativistic, collisionless plasma from an external source. The frequency is chosen to be far from the plasma frequency (in fact, lower). The resulting electron velocity distribution function strongly modifies the propagation of ion-acoustic waves parallel to the oscillating electric field. The complex frequency is calculated numerically.

  11. Frequency to Voltage Converter Analog Front-End Prototype

    NASA Technical Reports Server (NTRS)

    Mata, Carlos; Raines, Matthew

    2012-01-01

    The frequency to voltage converter analog front end evaluation prototype (F2V AFE) is an evaluation board designed for comparison of different methods of accurately extracting the frequency of a sinusoidal input signal. A configurable input stage is routed to one or several of five separate, configurable filtering circuits, and then to a configurable output stage. Amplifier selection and gain, filter corner frequencies, and comparator hysteresis and voltage reference are all easily configurable through the use of jumpers and potentiometers.

  12. Spectral Quadrature method for accurate O ( N ) electronic structure calculations of metals and insulators

    DOE PAGES

    Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E.

    2015-12-02

    We present the Clenshaw–Curtis Spectral Quadrature (SQ) method for real-space O(N) Density Functional Theory (DFT) calculations. In this approach, all quantities of interest are expressed as bilinear forms or sums over bilinear forms, which are then approximated by spatially localized Clenshaw–Curtis quadrature rules. This technique is identically applicable to both insulating and metallic systems, and in conjunction with local reformulation of the electrostatics, enables the O(N) evaluation of the electronic density, energy, and atomic forces. The SQ approach also permits infinite-cell calculations without recourse to Brillouin zone integration or large supercells. We employ a finite difference representation in order tomore » exploit the locality of electronic interactions in real space, enable systematic convergence, and facilitate large-scale parallel implementation. In particular, we derive expressions for the electronic density, total energy, and atomic forces that can be evaluated in O(N) operations. We demonstrate the systematic convergence of energies and forces with respect to quadrature order as well as truncation radius to the exact diagonalization result. In addition, we show convergence with respect to mesh size to established O(N 3) planewave results. In conclusion, we establish the efficiency of the proposed approach for high temperature calculations and discuss its particular suitability for large-scale parallel computation.« less

  13. Modal analysis of dislocation vibration and reaction attempt frequency

    DOE PAGES

    Sobie, Cameron; Capolungo, Laurent; McDowell, David L.; ...

    2017-02-04

    Transition state theory is a fundamental approach for temporal coarse-graining. It estimates the reaction rate for a transition processes by quantifying the activation free energy and attempt frequency for the unit process. To calculate the transition rate of a gliding dislocation, the attempt frequency is often obtained from line tension estimates of dislocation vibrations, a highly simplified model of dislocation behavior. This work revisits the calculation of attempt frequency for a dislocation bypassing an obstacle, in this case a self-interstitial atom (SIA) loop. First, a direct calculation of the vibrational characteristics of a finite pinned dislocation segment is compared tomore » line tension estimates before moving to the more complex case of dislocation-obstacle bypass. The entropic factor associated with the attempt frequency is calculated for a finite dislocation segment and for an infinite glide dislocation interacting with an SIA loop. Lastly, it is found to be dislocation length independent for three cases of dislocation-self interstitial atom (SIA) loop interactions.« less

  14. The effect of global warming on lightning frequencies

    NASA Technical Reports Server (NTRS)

    Price, Colin; Rind, David

    1990-01-01

    The first attempt to model global lightning distributions by using the Goddard Institute for Space Studies (GISS) GCM is reported. Three sets of observations showing the relationship between lightning frequency and cloud top height are shown. Zonally averaged lightning frequency observed by satellite are compared with those calculated using the GISS GCM, and fair agreement is found. The change in lightning frequency for a double CO2 climate is calculated and found to be nearly 2.23 x 10 exp 6 extra lightning flashes per day.

  15. Ultrasound breast imaging using frequency domain reverse time migration

    NASA Astrophysics Data System (ADS)

    Roy, O.; Zuberi, M. A. H.; Pratt, R. G.; Duric, N.

    2016-04-01

    Conventional ultrasonography reconstruction techniques, such as B-mode, are based on a simple wave propagation model derived from a high frequency approximation. Therefore, to minimize model mismatch, the central frequency of the input pulse is typically chosen between 3 and 15 megahertz. Despite the increase in theoretical resolution, operating at higher frequencies comes at the cost of lower signal-to-noise ratio. This ultimately degrades the image contrast and overall quality at higher imaging depths. To address this issue, we investigate a reflection imaging technique, known as reverse time migration, which uses a more accurate propagation model for reconstruction. We present preliminary simulation results as well as physical phantom image reconstructions obtained using data acquired with a breast imaging ultrasound tomography prototype. The original reconstructions are filtered to remove low-wavenumber artifacts that arise due to the inclusion of the direct arrivals. We demonstrate the advantage of using an accurate sound speed model in the reverse time migration process. We also explain how the increase in computational complexity can be mitigated using a frequency domain approach and a parallel computing platform.

  16. Algorithm Calculates Cumulative Poisson Distribution

    NASA Technical Reports Server (NTRS)

    Bowerman, Paul N.; Nolty, Robert C.; Scheuer, Ernest M.

    1992-01-01

    Algorithm calculates accurate values of cumulative Poisson distribution under conditions where other algorithms fail because numbers are so small (underflow) or so large (overflow) that computer cannot process them. Factors inserted temporarily to prevent underflow and overflow. Implemented in CUMPOIS computer program described in "Cumulative Poisson Distribution Program" (NPO-17714).

  17. Characteristics of Radio-Frequency Circuits Utilizing Ferroelectric Capacitors

    NASA Technical Reports Server (NTRS)

    Eskridge, Michael; Gui, Xiao; MacLeod, Todd; Ho, Fat D.

    2011-01-01

    Ferroelectric capacitors, most commonly used in memory circuits and variable components, were studied in simple analog radio-frequency circuits such as the RLC resonator and Colpitts oscillator. The goal was to characterize the RF circuits in terms of frequency of oscillation, gain, etc, using ferroelectric capacitors. Frequencies of oscillation of both circuits were measured and studied a more accurate resonant frequency can be obtained using the ferroelectric capacitors. Many experiments were conducted and data collected. A model to simulate the experimental results will be developed. Discrepancies in gain and frequency in these RF circuits when conventional capacitors are replaced with ferroelectric ones were studied. These results will enable circuit designers to anticipate the effects of using ferroelectric components in their radio- frequency applications.

  18. Calculating High Speed Centrifugal Compressor Performance from Averaged Measurements

    NASA Astrophysics Data System (ADS)

    Lou, Fangyuan; Fleming, Ryan; Key, Nicole L.

    2012-12-01

    To improve the understanding of high performance centrifugal compressors found in modern aircraft engines, the aerodynamics through these machines must be experimentally studied. To accurately capture the complex flow phenomena through these devices, research facilities that can accurately simulate these flows are necessary. One such facility has been recently developed, and it is used in this paper to explore the effects of averaging total pressure and total temperature measurements to calculate compressor performance. Different averaging techniques (including area averaging, mass averaging, and work averaging) have been applied to the data. Results show that there is a negligible difference in both the calculated total pressure ratio and efficiency for the different techniques employed. However, the uncertainty in the performance parameters calculated with the different averaging techniques is significantly different, with area averaging providing the least uncertainty.

  19. Accurate diblock copolymer phase boundaries at strong segregations

    NASA Astrophysics Data System (ADS)

    Matsen, M. W.; Whitmore, M. D.

    1996-12-01

    We examine the lamellar/cylinder and cylinder/sphere phase boundaries for strongly segregated diblock copolymer melts using self-consistent-field theory (SCFT) and the standard Gaussian chain model. Calculations are performed with and without the conventional unit-cell approximation (UCA). We find that for strongly segregated melts, the UCA simply produces a small constant shift in each of the phase boundaries. Furthermore, the boundaries are found to be linear at strong segregations when plotted versus (χN)-1, which allows for accurate extrapolations to χN=∞. Our calculations using the UCA allow direct comparisons to strong-segregation theory (SST), which is accepted as the χN=∞ limit of SCFT. A significant discrepancy between the SST and SCFT results indicate otherwise, suggesting that the present formulation of SST is incomplete.

  20. Flux Renormalization in Constant Power Burnup Calculations

    DOE PAGES

    Isotalo, Aarno E.; Aalto Univ., Otaniemi; Davidson, Gregory G.; ...

    2016-06-15

    To more accurately represent the desired power in a constant power burnup calculation, the depletion steps of the calculation can be divided into substeps and the neutron flux renormalized on each substep to match the desired power. Here, this paper explores how such renormalization should be performed, how large a difference it makes, and whether using renormalization affects results regarding the relative performance of different neutronics–depletion coupling schemes. When used with older coupling schemes, renormalization can provide a considerable improvement in overall accuracy. With previously published higher order coupling schemes, which are more accurate to begin with, renormalization has amore » much smaller effect. Finally, while renormalization narrows the differences in the accuracies of different coupling schemes, their order of accuracy is not affected.« less

  1. 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.

  2. Large scale GW calculations

    DOE PAGES

    Govoni, Marco; Galli, Giulia

    2015-01-12

    We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm, which takes advantage of separable expressions of both the single particle Green’s function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. The newly developed technique was applied to GW calculations of systems of unprecedented size, including water/semiconductor interfacesmore » with thousands of electrons.« less

  3. Large scale GW calculations

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

    Govoni, Marco; Galli, Giulia

    We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm, which takes advantage of separable expressions of both the single particle Green’s function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. The newly developed technique was applied to GW calculations of systems of unprecedented size, including water/semiconductor interfacesmore » with thousands of electrons.« less

  4. Large Scale GW Calculations

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

    Govoni, Marco; Galli, Giulia

    We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfacesmore » with thousands of electrons.« less

  5. Time and Frequency Activities at the U.S. Naval Observatory

    DTIC Science & Technology

    2010-01-01

    TWSTT, ALSO REFERRED TO AS TWO-WAY SATELLITE TIME AND FREQUENCY TRANSFER ( TWSTFT ) The most accurate means of operational long-distance time...Frequency Transfer ( TWSTFT ),” Review of Radio Science (Oxford Science Publications), pp. 27-44. [25] L. A. Breakiron, A. L. Smith, B. C. Fonville, E...Breakiron, A. Bauch, D. Piester, D., and Z. Jiang, 2009, “Two-Way Satellite Time and Frequency ( TWSTFT ) Transfer Calibration Constancy from Closure

  6. 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.

  7. Carotid dual-energy CT angiography: Evaluation of low keV calculated monoenergetic datasets by means of a frequency-split approach for noise reduction at low keV levels.

    PubMed

    Riffel, Philipp; Haubenreisser, Holger; Meyer, Mathias; Sudarski, Sonja; Morelli, John N; Schmidt, Bernhard; Schoenberg, Stefan O; Henzler, Thomas

    2016-04-01

    Calculated monoenergetic ultra-low keV datasets did not lead to improved contrast-to-noise ratio (CNR) due to the dramatic increase in image noise. The aim of the present study was to evaluate the objective image quality of ultra-low keV monoenergetic images (MEIs) calculated from carotid DECT angiography data with a new monoenergetic imaging algorithm using a frequency-split technique. 20 patients (12 male; mean age 53±17 years) were retrospectively analyzed. MEIs from 40 to 120 keV were reconstructed using the monoenergetic split frequency approach (MFSA). Additionally MEIs were reconstructed for 40 and 50 keV using a conventional monoenergetic (CM) software application. Signal intensity, noise, signal-to-noise ratio (SNR) and CNR were assessed in the basilar, common, internal carotid arteries. Ultra-low keV MEIs at 40 keV and 50 keV demonstrated highest vessel attenuation, significantly greater than those of the polyenergetic images (PEI) (all p-values <0.05). The highest SNR level and CNR level was found at 40 keV and 50 keV (all p-values <0.05). MEIs with MFSA showed significantly lower noise levels than those processed with CM (all p-values <0.05) and no significant differences in vessel attenuation (p>0.05). Thus MEIs with MFSA showed significantly higher SNR and CNR compared to MEIs with CM. Combining the lower spatial frequency stack for contrast at low keV levels with the high spatial frequency stack for noise at high keV levels (frequency-split technique) leads to improved image quality of ultra-low keV monoenergetic DECT datasets when compared to previous monoenergetic reconstruction techniques without the frequency-split technique. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  8. Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.; Dayton, James A., Jr.

    1997-01-01

    Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional electromagnetic computer code, MAFIA. Cold-test parameters have been calculated for several helical traveling-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making it possible, for the first time, to design a complete TWT via computer simulation.

  9. Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules.

    PubMed

    Umari, P; Fabris, S

    2012-05-07

    The quasi-particle energy levels of the Zn-Phthalocyanine (ZnPc) molecule calculated with the GW approximation are shown to depend sensitively on the explicit description of the metal-center semicore states. We find that the calculated GW energy levels are in good agreement with the measured experimental photoemission spectra only when explicitly including the Zn 3s and 3p semicore states in the valence. The main origin of this effect is traced back to the exchange term in the self-energy GW approximation. Based on this finding, we propose a simplified approach for correcting GW calculations of metal phthalocyanine molecules that avoids the time-consuming explicit treatment of the metal semicore states. Our method allows for speeding up the calculations without compromising the accuracy of the computed spectra.

  10. Dose calculation accuracy of the Monte Carlo algorithm for CyberKnife compared with other commercially available dose calculation algorithms.

    PubMed

    Sharma, Subhash; Ott, Joseph; Williams, Jamone; Dickow, Danny

    2011-01-01

    Monte Carlo dose calculation algorithms have the potential for greater accuracy than traditional model-based algorithms. This enhanced accuracy is particularly evident in regions of lateral scatter disequilibrium, which can develop during treatments incorporating small field sizes and low-density tissue. A heterogeneous slab phantom was used to evaluate the accuracy of several commercially available dose calculation algorithms, including Monte Carlo dose calculation for CyberKnife, Analytical Anisotropic Algorithm and Pencil Beam convolution for the Eclipse planning system, and convolution-superposition for the Xio planning system. The phantom accommodated slabs of varying density; comparisons between planned and measured dose distributions were accomplished with radiochromic film. The Monte Carlo algorithm provided the most accurate comparison between planned and measured dose distributions. In each phantom irradiation, the Monte Carlo predictions resulted in gamma analysis comparisons >97%, using acceptance criteria of 3% dose and 3-mm distance to agreement. In general, the gamma analysis comparisons for the other algorithms were <95%. The Monte Carlo dose calculation algorithm for CyberKnife provides more accurate dose distribution calculations in regions of lateral electron disequilibrium than commercially available model-based algorithms. This is primarily because of the ability of Monte Carlo algorithms to implicitly account for tissue heterogeneities, density scaling functions; and/or effective depth correction factors are not required. Copyright © 2011 American Association of Medical Dosimetrists. Published by Elsevier Inc. All rights reserved.

  11. 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.

  12. Online plasma calculator

    NASA Astrophysics Data System (ADS)

    Wisniewski, H.; Gourdain, P.-A.

    2017-10-01

    APOLLO is an online, Linux based plasma calculator. Users can input variables that correspond to their specific plasma, such as ion and electron densities, temperatures, and external magnetic fields. The system is based on a webserver where a FastCGI protocol computes key plasma parameters including frequencies, lengths, velocities, and dimensionless numbers. FastCGI was chosen to overcome security problems caused by JAVA-based plugins. The FastCGI also speeds up calculations over PHP based systems. APOLLO is built upon the WT library, which turns any web browser into a versatile, fast graphic user interface. All values with units are expressed in SI units except temperature, which is in electron-volts. SI units were chosen over cgs units because of the gradual shift to using SI units within the plasma community. APOLLO is intended to be a fast calculator that also provides the user with the proper equations used to calculate the plasma parameters. This system is intended to be used by undergraduates taking plasma courses as well as graduate students and researchers who need a quick reference calculation.

  13. 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.

  14. 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

  15. Frequency Shift During Mass Properties Testing Using Compound Pendulum Method

    NASA Technical Reports Server (NTRS)

    Wolfe, David; Regan, Chris

    2012-01-01

    During mass properties testing on the X-48B Blended Wing Body aircraft (The Boeing Company, Chicago, Illinois) at the National Aeronautics and Space Administration Dryden Flight Research Center, Edwards, California, large inertia measurement errors were observed in results from compound pendulum swings when compared to analytical models. By comparing periods of oscillations as measured from an average over the test period versus the period of each oscillation, it was noticed that the frequency of oscillation was shifting significantly throughout the test. This phenomenon was only noticed during compound pendulum swings, and not during bifilar pendulum swings. The frequency shift was only visible upon extensive data analysis of the frequency for each oscillation, and did not appear in averaged frequency data over the test period. Multiple test articles, test techniques, and hardware setups were used in attempts to eliminate or identify the cause of the frequency shift. Plotting the frequency of oscillation revealed a region of minimal shift that corresponded to a larger amplitude range. This region of minimal shift provided the most accurate results compared to a known test article; however, the amplitudes that produce accurate inertia measurements are amplitudes larger than those generally accepted in mass properties testing. This paper examines two case studies of the frequency shift, using mass properties testing performed on a dummy test article, and on the X-48B Blended Wing Body aircraft.

  16. 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

  17. 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

  18. 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

  19. 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.

  20. Monte Carlo dose calculation in dental amalgam phantom

    PubMed Central

    Aziz, Mohd. Zahri Abdul; Yusoff, A. L.; Osman, N. D.; Abdullah, R.; Rabaie, N. A.; Salikin, M. S.

    2015-01-01

    It has become a great challenge in the modern radiation treatment to ensure the accuracy of treatment delivery in electron beam therapy. Tissue inhomogeneity has become one of the factors for accurate dose calculation, and this requires complex algorithm calculation like Monte Carlo (MC). On the other hand, computed tomography (CT) images used in treatment planning system need to be trustful as they are the input in radiotherapy treatment. However, with the presence of metal amalgam in treatment volume, the CT images input showed prominent streak artefact, thus, contributed sources of error. Hence, metal amalgam phantom often creates streak artifacts, which cause an error in the dose calculation. Thus, a streak artifact reduction technique was applied to correct the images, and as a result, better images were observed in terms of structure delineation and density assigning. Furthermore, the amalgam density data were corrected to provide amalgam voxel with accurate density value. As for the errors of dose uncertainties due to metal amalgam, they were reduced from 46% to as low as 2% at d80 (depth of the 80% dose beyond Zmax) using the presented strategies. Considering the number of vital and radiosensitive organs in the head and the neck regions, this correction strategy is suggested in reducing calculation uncertainties through MC calculation. PMID:26500401

  1. An efficient and accurate 3D displacements tracking strategy for digital volume correlation

    NASA Astrophysics Data System (ADS)

    Pan, Bing; Wang, Bo; Wu, Dafang; Lubineau, Gilles

    2014-07-01

    Owing to its inherent computational complexity, practical implementation of digital volume correlation (DVC) for internal displacement and strain mapping faces important challenges in improving its computational efficiency. In this work, an efficient and accurate 3D displacement tracking strategy is proposed for fast DVC calculation. The efficiency advantage is achieved by using three improvements. First, to eliminate the need of updating Hessian matrix in each iteration, an efficient 3D inverse compositional Gauss-Newton (3D IC-GN) algorithm is introduced to replace existing forward additive algorithms for accurate sub-voxel displacement registration. Second, to ensure the 3D IC-GN algorithm that converges accurately and rapidly and avoid time-consuming integer-voxel displacement searching, a generalized reliability-guided displacement tracking strategy is designed to transfer accurate and complete initial guess of deformation for each calculation point from its computed neighbors. Third, to avoid the repeated computation of sub-voxel intensity interpolation coefficients, an interpolation coefficient lookup table is established for tricubic interpolation. The computational complexity of the proposed fast DVC and the existing typical DVC algorithms are first analyzed quantitatively according to necessary arithmetic operations. Then, numerical tests are performed to verify the performance of the fast DVC algorithm in terms of measurement accuracy and computational efficiency. The experimental results indicate that, compared with the existing DVC algorithm, the presented fast DVC algorithm produces similar precision and slightly higher accuracy at a substantially reduced computational cost.

  2. Relativistic calculations of atomic properties

    NASA Astrophysics Data System (ADS)

    Kaur, Jasmeet; Sahoo, B. K.; Arora, Bindiya

    2017-04-01

    Singly charged ions are engaging candidates in many areas of Physics. They are especially important in astrophysics for evaluating the radiative properties of stellar objects, in optical frequency standards and for fundamental physics studies such as searches for permanent electric dipole moments and atomic parity violation. Interpretation of these experiments often requires a knowledge of their transition wavelengths and electric dipole amplitudes. In this work, we discuss the calculation of various properties of alkaline earth ions. The relativistic all-order SD method in which all single and double excitations of the Dirac-Fock wave function are included, is used to calculate these atomic properties. We use this method for evaluation of electric dipole matrix elements of alkaline earth ions. Combination of these matrix elements with experimental energies allow to obtain the polarizabilities of ground and excited states of ions. We discuss the applications of estimated polarizabiities as a function of imaginary frequencies in the calculations of long-range atom-ion interactions. We have also located the magic wavelengths for nS1 / 2 - nD3 / 2 , 5 / 2 transitions of alkaline earth ions. These calculated properties will be highly valuable to atomic and astrophysics community. UGC-BSR Grant No. F.7-273/2009/BSR.

  3. Perceived risk of tamoxifen side effects: a study of the use of absolute frequencies or frequency bands, with or without verbal descriptors.

    PubMed

    Knapp, Peter; Gardner, Peter H; Raynor, David K; Woolf, Elizabeth; McMillan, Brian

    2010-05-01

    To investigate the effectiveness of presenting medicine side effect risk information in different forms, including that proposed by UK guidelines [[1] Medicines and Healthcare products Regulatory Agency. Always read the leaflet-Getting the best information with every medicine. (Report of the Committee on Safety of Medicines Working Group on Patient Information). London: The Stationery Office, 2005.]. 134 Cancer Research UK (CRUK) website users were recruited via a 'pop-up'. Using a 2x2 factorial design, participants were randomly allocated to one of four conditions and asked to: imagine they had to take tamoxifen, estimate the risks of 4 side effects, and indicate a presentation mode preference. Those presented with absolute frequencies demonstrated greater accuracy in estimating 2 of 4 side effects, and of any side effect occurring, than those presented with frequency bands. Those presented with combined descriptors were more accurate at estimating the risk of pulmonary embolism than those presented with numeric descriptors only. Absolute frequencies outperform frequency bands when presenting side effect risk information. However, presenting such exact frequencies for every side effect may be much less digestible than all side effects listed under 5 frequency bands. Combined numerical and verbal descriptors may be better than numeric only descriptors when describing infrequent side effects. Information about side effects should be presented in ways that patients prefer, and which result in most accurate risk estimates. Copyright (c) 2009 Elsevier Ireland Ltd. All rights reserved.

  4. 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.

  5. 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

  6. A time domain based method for the accurate measurement of Q-factor and resonance frequency of microwave resonators

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

    Gyüre, B.; Márkus, B. G.; Bernáth, B.

    2015-09-15

    We present a novel method to determine the resonant frequency and quality factor of microwave resonators which is faster, more stable, and conceptually simpler than the yet existing techniques. The microwave resonator is pumped with the microwave radiation at a frequency away from its resonance. It then emits an exponentially decaying radiation at its eigen-frequency when the excitation is rapidly switched off. The emitted microwave signal is down-converted with a microwave mixer, digitized, and its Fourier transformation (FT) directly yields the resonance curve in a single shot. Being a FT based method, this technique possesses the Fellgett (multiplex) and Connesmore » (accuracy) advantages and it conceptually mimics that of pulsed nuclear magnetic resonance. We also establish a novel benchmark to compare accuracy of the different approaches of microwave resonator measurements. This shows that the present method has similar accuracy to the existing ones, which are based on sweeping or modulating the frequency of the microwave radiation.« less

  7. 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.

  8. Calculations of turbulent separated flows

    NASA Technical Reports Server (NTRS)

    Zhu, J.; Shih, T. H.

    1993-01-01

    A numerical study of incompressible turbulent separated flows is carried out by using two-equation turbulence models of the K-epsilon type. On the basis of realizability analysis, a new formulation of the eddy-viscosity is proposed which ensures the positiveness of turbulent normal stresses - a realizability condition that most existing two-equation turbulence models are unable to satisfy. The present model is applied to calculate two backward-facing step flows. Calculations with the standard K-epsilon model and a recently developed RNG-based K-epsilon model are also made for comparison. The calculations are performed with a finite-volume method. A second-order accurate differencing scheme and sufficiently fine grids are used to ensure the numerical accuracy of solutions. The calculated results are compared with the experimental data for both mean and turbulent quantities. The comparison shows that the present model performs quite well for separated flows.

  9. Undergraduate paramedic students cannot do drug calculations

    PubMed Central

    Eastwood, Kathryn; Boyle, Malcolm J; Williams, Brett

    2012-01-01

    BACKGROUND: Previous investigation of drug calculation skills of qualified paramedics has highlighted poor mathematical ability with no published studies having been undertaken on undergraduate paramedics. There are three major error classifications. Conceptual errors involve an inability to formulate an equation from information given, arithmetical errors involve an inability to operate a given equation, and finally computation errors are simple errors of addition, subtraction, division and multiplication. The objective of this study was to determine if undergraduate paramedics at a large Australia university could accurately perform common drug calculations and basic mathematical equations normally required in the workplace. METHODS: A cross-sectional study methodology using a paper-based questionnaire was administered to undergraduate paramedic students to collect demographical data, student attitudes regarding their drug calculation performance, and answers to a series of basic mathematical and drug calculation questions. Ethics approval was granted. RESULTS: The mean score of correct answers was 39.5% with one student scoring 100%, 3.3% of students (n=3) scoring greater than 90%, and 63% (n=58) scoring 50% or less, despite 62% (n=57) of the students stating they ‘did not have any drug calculations issues’. On average those who completed a minimum of year 12 Specialist Maths achieved scores over 50%. Conceptual errors made up 48.5%, arithmetical 31.1% and computational 17.4%. CONCLUSIONS: This study suggests undergraduate paramedics have deficiencies in performing accurate calculations, with conceptual errors indicating a fundamental lack of mathematical understanding. The results suggest an unacceptable level of mathematical competence to practice safely in the unpredictable prehospital environment. PMID:25215067

  10. Undergraduate paramedic students cannot do drug calculations.

    PubMed

    Eastwood, Kathryn; Boyle, Malcolm J; Williams, Brett

    2012-01-01

    Previous investigation of drug calculation skills of qualified paramedics has highlighted poor mathematical ability with no published studies having been undertaken on undergraduate paramedics. There are three major error classifications. Conceptual errors involve an inability to formulate an equation from information given, arithmetical errors involve an inability to operate a given equation, and finally computation errors are simple errors of addition, subtraction, division and multiplication. The objective of this study was to determine if undergraduate paramedics at a large Australia university could accurately perform common drug calculations and basic mathematical equations normally required in the workplace. A cross-sectional study methodology using a paper-based questionnaire was administered to undergraduate paramedic students to collect demographical data, student attitudes regarding their drug calculation performance, and answers to a series of basic mathematical and drug calculation questions. Ethics approval was granted. The mean score of correct answers was 39.5% with one student scoring 100%, 3.3% of students (n=3) scoring greater than 90%, and 63% (n=58) scoring 50% or less, despite 62% (n=57) of the students stating they 'did not have any drug calculations issues'. On average those who completed a minimum of year 12 Specialist Maths achieved scores over 50%. Conceptual errors made up 48.5%, arithmetical 31.1% and computational 17.4%. This study suggests undergraduate paramedics have deficiencies in performing accurate calculations, with conceptual errors indicating a fundamental lack of mathematical understanding. The results suggest an unacceptable level of mathematical competence to practice safely in the unpredictable prehospital environment.

  11. Accurate and consistent automatic seismocardiogram annotation without concurrent ECG.

    PubMed

    Laurin, A; Khosrow-Khavar, F; Blaber, A P; Tavakolian, Kouhyar

    2016-09-01

    Seismocardiography (SCG) is the measurement of vibrations in the sternum caused by the beating of the heart. Precise cardiac mechanical timings that are easily obtained from SCG are critically dependent on accurate identification of fiducial points. So far, SCG annotation has relied on concurrent ECG measurements. An algorithm capable of annotating SCG without the use any other concurrent measurement was designed. We subjected 18 participants to graded lower body negative pressure. We collected ECG and SCG, obtained R peaks from the former, and annotated the latter by hand, using these identified peaks. We also annotated the SCG automatically. We compared the isovolumic moment timings obtained by hand to those obtained using our algorithm. Mean  ±  confidence interval of the percentage of accurately annotated cardiac cycles were [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text] for levels of negative pressure 0, -20, -30, -40, and  -50 mmHg. LF/HF ratios, the relative power of low-frequency variations to high-frequency variations in heart beat intervals, obtained from isovolumic moments were also compared to those obtained from R peaks. The mean differences  ±  confidence interval were [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text] for increasing levels of negative pressure. The accuracy and consistency of the algorithm enables the use of SCG as a stand-alone heart monitoring tool in healthy individuals at rest, and could serve as a basis for an eventual application in pathological cases.

  12. Application of Model Based Parameter Estimation for RCS Frequency Response Calculations Using Method of Moments

    NASA Technical Reports Server (NTRS)

    Reddy, C. J.

    1998-01-01

    An implementation of the Model Based Parameter Estimation (MBPE) technique is presented for obtaining the frequency response of the Radar Cross Section (RCS) of arbitrarily shaped, three-dimensional perfect electric conductor (PEC) bodies. An Electric Field Integral Equation (EFTE) is solved using the Method of Moments (MoM) to compute the RCS. The electric current is expanded in a rational function and the coefficients of the rational function are obtained using the frequency derivatives of the EFIE. Using the rational function, the electric current on the PEC body is obtained over a frequency band. Using the electric current at different frequencies, RCS of the PEC body is obtained over a wide frequency band. Numerical results for a square plate, a cube, and a sphere are presented over a bandwidth. Good agreement between MBPE and the exact solution over the bandwidth is observed.

  13. 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.

  14. 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

  15. Substructure coupling in the frequency domain

    NASA Technical Reports Server (NTRS)

    1985-01-01

    Frequency domain analysis was found to be a suitable method for determining the transient response of systems subjected to a wide variety of loads. However, since a large number of calculations are performed within the discrete frequency loop, the method loses it computational efficiency if the loads must be represented by a large number of discrete frequencies. It was also discovered that substructure coupling in the frequency domain work particularly well for analyzing structural system with a small number of interface and loaded degrees of freedom. It was discovered that substructure coupling in the frequency domain can lead to an efficient method of obtaining natural frequencies of undamped structures. It was also found that the damped natural frequencies of a system may be determined using frequency domain techniques.

  16. A Mathematica program for the calculation of five-body Moshinsky brackets

    NASA Astrophysics Data System (ADS)

    Xiao, Shuyuan; Mu, Xueli; Liu, Tingting; Chen, Hong

    2016-06-01

    Five-body Moshinsky brackets that relate harmonic oscillator wavefunctions in two different sets of Jacobi coordinates make it straightforward to calculate some matrix elements in the variational calculations of five-body systems. The analytical expression of these transformation coefficients and the computer code written in the Mathematica language are presented here for accurate calculations.

  17. Programmable calculator uses equation to figure steady-state gas-pipeline flow

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

    Holmberg, E.

    Because it is accurate and consistent over a wide range of variables, the Colebrook-White (C-W) formula serves as the basis for many methods of calculating turbulent flow in gas pipelines. Oilconsult reveals a simple way to adapt the C-W formula to calculate steady-state pipeline flow using the TI-59 programmable calculator.

  18. Electron- and positron-impact atomic scattering calculations using propagating exterior complex scaling

    NASA Astrophysics Data System (ADS)

    Bartlett, P. L.; Stelbovics, A. T.; Rescigno, T. N.; McCurdy, C. W.

    2007-11-01

    Calculations are reported for four-body electron-helium collisions and positron-hydrogen collisions, in the S-wave model, using the time-independent propagating exterior complex scaling (PECS) method. The PECS S-wave calculations for three-body processes in electron-helium collisions compare favourably with previous convergent close-coupling (CCC) and time-dependent exterior complex scaling (ECS) calculations, and exhibit smooth cross section profiles. The PECS four-body double-excitation cross sections are significantly different from CCC calculations and highlight the need for an accurate representation of the resonant helium final-state wave functions when undertaking these calculations. Results are also presented for positron-hydrogen collisions in an S-wave model using an electron-positron potential of V12 = - (8 + (r1 - r2)2)-1/2. This model is representative of the full problem, and the results demonstrate that ECS-based methods can accurately calculate scattering, ionization and positronium formation cross sections in this three-body rearrangement collision.

  19. 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.

  20. Evaluation of various thrust calculation techniques on an F404 engine

    NASA Technical Reports Server (NTRS)

    Ray, Ronald J.

    1990-01-01

    In support of performance testing of the X-29A aircraft at the NASA-Ames, various thrust calculation techniques were developed and evaluated for use on the F404-GE-400 engine. The engine was thrust calibrated at NASA-Lewis. Results from these tests were used to correct the manufacturer's in-flight thrust program to more accurately calculate thrust for the specific test engine. Data from these tests were also used to develop an independent, simplified thrust calculation technique for real-time thrust calculation. Comparisons were also made to thrust values predicted by the engine specification model. Results indicate uninstalled gross thrust accuracies on the order of 1 to 4 percent for the various in-flight thrust methods. The various thrust calculations are described and their usage, uncertainty, and measured accuracies are explained. In addition, the advantages of a real-time thrust algorithm for flight test use and the importance of an accurate thrust calculation to the aircraft performance analysis are described. Finally, actual data obtained from flight test are presented.

  1. Frequency swept microwaves for hyperfine decoupling and time domain dynamic nuclear polarization

    PubMed Central

    Hoff, Daniel E.M.; Albert, Brice J.; Saliba, Edward P.; Scott, Faith J.; Choi, Eric J.; Mardini, Michael; Barnes, Alexander B.

    2015-01-01

    Hyperfine decoupling and pulsed dynamic nuclear polarization (DNP) are promising techniques to improve high field DNP NMR. We explore experimental and theoretical considerations to implement them with magic angle spinning (MAS). Microwave field simulations using the high frequency structural simulator (HFSS) software suite are performed to characterize the inhomogeneous phase independent microwave field throughout a 198 GHz MAS DNP probe. Our calculations show that a microwave power input of 17 W is required to generate an average EPR nutation frequency of 0.84 MHz. We also present a detailed calculation of microwave heating from the HFSS parameters and find that 7.1% of the incident microwave power contributes to dielectric sample heating. Voltage tunable gyrotron oscillators are proposed as a class of frequency agile microwave sources to generate microwave frequency sweeps required for the frequency modulated cross effect, electron spin inversions, and hyperfine decoupling. Electron spin inversions of stable organic radicals are simulated with SPINEVOLUTION using the inhomogeneous microwave fields calculated by HFSS. We calculate an electron spin inversion efficiency of 56% at a spinning frequency of 5 kHz. Finally, we demonstrate gyrotron acceleration potentials required to generate swept microwave frequency profiles for the frequency modulated cross effect and electron spin inversions. PMID:26482131

  2. Frequency swept microwaves for hyperfine decoupling and time domain dynamic nuclear polarization.

    PubMed

    Hoff, Daniel E M; Albert, Brice J; Saliba, Edward P; Scott, Faith J; Choi, Eric J; Mardini, Michael; Barnes, Alexander B

    2015-11-01

    Hyperfine decoupling and pulsed dynamic nuclear polarization (DNP) are promising techniques to improve high field DNP NMR. We explore experimental and theoretical considerations to implement them with magic angle spinning (MAS). Microwave field simulations using the high frequency structural simulator (HFSS) software suite are performed to characterize the inhomogeneous phase independent microwave field throughout a 198GHz MAS DNP probe. Our calculations show that a microwave power input of 17W is required to generate an average EPR nutation frequency of 0.84MHz. We also present a detailed calculation of microwave heating from the HFSS parameters and find that 7.1% of the incident microwave power contributes to dielectric sample heating. Voltage tunable gyrotron oscillators are proposed as a class of frequency agile microwave sources to generate microwave frequency sweeps required for the frequency modulated cross effect, electron spin inversions, and hyperfine decoupling. Electron spin inversions of stable organic radicals are simulated with SPINEVOLUTION using the inhomogeneous microwave fields calculated by HFSS. We calculate an electron spin inversion efficiency of 56% at a spinning frequency of 5kHz. Finally, we demonstrate gyrotron acceleration potentials required to generate swept microwave frequency profiles for the frequency modulated cross effect and electron spin inversions. Copyright © 2015 Elsevier Inc. All rights reserved.

  3. Real-time POD-CFD Wind-Load Calculator for PV Systems

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

    Huayamave, Victor; Divo, Eduardo; Ceballos, Andres

    The primary objective of this project is to create an accurate web-based real-time wind-load calculator. This is of paramount importance for (1) the rapid and accurate assessments of the uplift and downforce loads on a PV mounting system, (2) identifying viable solutions from available mounting systems, and therefore helping reduce the cost of mounting hardware and installation. Wind loading calculations for structures are currently performed according to the American Society of Civil Engineers/ Structural Engineering Institute Standard ASCE/SEI 7; the values in this standard were calculated from simplified models that do not necessarily take into account relevant characteristics such asmore » those from full 3D effects, end effects, turbulence generation and dissipation, as well as minor effects derived from shear forces on installation brackets and other accessories. This standard does not include provisions that address the special requirements of rooftop PV systems, and attempts to apply this standard may lead to significant design errors as wind loads are incorrectly estimated. Therefore, an accurate calculator would be of paramount importance for the preliminary assessments of the uplift and downforce loads on a PV mounting system, identifying viable solutions from available mounting systems, and therefore helping reduce the cost of the mounting system and installation. The challenge is that although a full-fledged three-dimensional computational fluid dynamics (CFD) analysis would properly and accurately capture the complete physical effects of air flow over PV systems, it would be impractical for this tool, which is intended to be a real-time web-based calculator. CFD routinely requires enormous computation times to arrive at solutions that can be deemed accurate and grid-independent even in powerful and massively parallel computer platforms. This work is expected not only to accelerate solar deployment nationwide, but also help reach the Sun

  4. Integrated circuits for accurate linear analogue electric signal processing

    NASA Astrophysics Data System (ADS)

    Huijsing, J. H.

    1981-11-01

    The main lines in the design of integrated circuits for accurate analog linear electric signal processing in a frequency range including DC are investigated. A categorization of universal active electronic devices is presented on the basis of the connections of one of the terminals of the input and output ports to the common ground potential. The means for quantifying the attributes of four types of universal active electronic devices are included. The design of integrated operational voltage amplifiers (OVA) is discussed. Several important applications in the field of general instrumentation are numerically evaluated, and the design of operatinal floating amplifiers is presented.

  5. Fine structure of the low-frequency spectra of heart rate and blood pressure.

    PubMed

    Kuusela, Tom A; Kaila, Timo J; Kähönen, Mika

    2003-10-13

    The aim of this study was to explore the principal frequency components of the heart rate and blood pressure variability in the low frequency (LF) and very low frequency (VLF) band. The spectral composition of the R-R interval (RRI) and systolic arterial blood pressure (SAP) in the frequency range below 0.15 Hz were carefully analyzed using three different spectral methods: Fast Fourier transform (FFT), Wigner-Ville distribution (WVD), and autoregression (AR). All spectral methods were used to create time-frequency plots to uncover the principal spectral components that are least dependent on time. The accurate frequencies of these components were calculated from the pole decomposition of the AR spectral density after determining the optimal model order--the most crucial factor when using this method--with the help of FFT and WVD methods. Spectral analysis of the RRI and SAP of 12 healthy subjects revealed that there are always at least three spectral components below 0.15 Hz. The three principal frequency components are 0.026 +/- 0.003 (mean +/- SD) Hz, 0.076 +/- 0.012 Hz, and 0.117 +/- 0.016 Hz. These principal components vary only slightly over time. FFT-based coherence and phase-function analysis suggests that the second and third components are related to the baroreflex control of blood pressure, since the phase difference between SAP and RRI was negative and almost constant, whereas the origin of the first component is different since no clear SAP-RRI phase relationship was found. The above data indicate that spontaneous fluctuations in heart rate and blood pressure within the standard low-frequency range of 0.04-0.15 Hz typically occur at two frequency components rather than only at one as widely believed, and these components are not harmonically related. This new observation in humans can help explain divergent results in the literature concerning spontaneous low-frequency oscillations. It also raises methodological and computational questions regarding

  6. 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.

  7. The many places of frequency: evidence for a novel locus of the lexical frequency effect in word production.

    PubMed

    Knobel, Mark; Finkbeiner, Matthew; Caramazza, Alfonso

    2008-03-01

    The effect of lexical frequency on language-processing tasks is exceptionally reliable. For example, pictures with higher frequency names are named faster and more accurately than those with lower frequency names. Experiments with normal participants and patients strongly suggest that this production effect arises at the level of lexical access. Further work has suggested that within lexical access this effect arises at the level of lexical representations. Here we present patient E.C. who shows an effect of lexical frequency on his nonword error rate. The best explanation of his performance is that there is an additional locus of frequency at the interface of lexical and segmental representational levels. We confirm this hypothesis by showing that only computational models with frequency at this new locus can produce a similar error pattern to that of patient E.C. Finally, in an analysis of a large group of Italian patients, we show that there exist patients who replicate E.C.'s pattern of results and others who show the complementary pattern of frequency effects on semantic error rates. Our results combined with previous findings suggest that frequency plays a role throughout the process of lexical access.

  8. Structures and vibrational spectra of pinacol.. 1. Infrared and matrix infrared spectra of monomeric pinacol. Ab initio calculations on conformers and vibrational frequencies

    NASA Astrophysics Data System (ADS)

    Dahlqvist, Martti; Hotokka, Matti; Räsänen, Markku

    1998-04-01

    The infrared spectra of monomeric pinacol molecules (2,3-dimethyl-2,3-butanediol; (CH 3) 2C(OH)C(OH)(CH 3) 2) have been recorded in the gas phase and dilute nonpolar solutions, and in an argon matrix. The vibrational data are consistent with the intramolecularly hydrogen-bonded G-type (gauche with respect to the central C-C bond) conformers and there is no evidence for the T-type (trans with respect to the central C-C bond) conformers, which have been observed in the condensed phases. This was confirmed by studying the infrared region 835-815 cm -1, which was found to be the most indicative to show spectral changes within the type of the conformers. In this region the band of the T-type conformers (assigned to the hybridized asymmetric vibration of the central CC and CO stretching modes) disappears when going from the condensed phases to phases, where pinacol molecules are monomeric. Ab initio HF/6-311G** (MP2/6-311G**) calculations support the experimental findings; the calculated relative energies for the tGg', gGg', g'Gg', tTt, and gTg' conformers are 0.0 (0.0), 3.4 (3.4), 5.1 (5.9), 7.9 (11.3), and 12.0 (14.0) kJ mol -1, respectively. Consequently, only the G-type conformers are sufficiently populated to give rise to observable spectral lines. Both experimental findings and theoretical calculations demonstrated that the bands in the argon matrix spectrum of pinacol are due to the most stable tGg' conformer. Although the ab initio calculations predict that also the gGg' and g'Gg' conformers are present in the gas phase and in dilute nonpolar solutions their existence could not be confirmed experimentally. Hence, we conclude that the conformation sensitive bands may coincide in the spectra. The HF/6-311G** ab initio calculations for vibrational frequencies of pinacol are consistent with this conclusion, suggesting only small differences between the wavenumbers of the G-type conformers. Pinacol does not show infrared-induced photorotamerization in the low

  9. Factorizing the motion sensitivity function into equivalent input noise and calculation efficiency.

    PubMed

    Allard, Rémy; Arleo, Angelo

    2017-01-01

    The photopic motion sensitivity function of the energy-based motion system is band-pass peaking around 8 Hz. Using an external noise paradigm to factorize the sensitivity into equivalent input noise and calculation efficiency, the present study investigated if the variation in photopic motion sensitivity as a function of the temporal frequency is due to a variation of equivalent input noise (e.g., early temporal filtering) or calculation efficiency (ability to select and integrate motion). For various temporal frequencies, contrast thresholds for a direction discrimination task were measured in presence and absence of noise. Up to 15 Hz, the sensitivity variation was mainly due to a variation of equivalent input noise and little variation in calculation efficiency was observed. The sensitivity fall-off at very high temporal frequencies (from 15 to 30 Hz) was due to a combination of a drop of calculation efficiency and a rise of equivalent input noise. A control experiment in which an artificial temporal integration was applied to the stimulus showed that an early temporal filter (generally assumed to affect equivalent input noise, not calculation efficiency) could impair both the calculation efficiency and equivalent input noise at very high temporal frequencies. We conclude that at the photopic luminance intensity tested, the variation of motion sensitivity as a function of the temporal frequency was mainly due to early temporal filtering, not to the ability to select and integrate motion. More specifically, we conclude that photopic motion sensitivity at high temporal frequencies is limited by internal noise occurring after the transduction process (i.e., neural noise), not by quantal noise resulting from the probabilistic absorption of photons by the photoreceptors as previously suggested.

  10. 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.

  11. 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.

  12. 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

  13. 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

  14. 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

  15. Constant frequency pulsed phase-locked-loop instrument for measurement of ultrasonic velocity

    NASA Technical Reports Server (NTRS)

    Yost, William T.; Cantrell, John H.; Kushnick, Peter W.

    1991-01-01

    A new instrument based on a constant-frequency pulsed phase-locked-loop (CFPPLL) concept has been developed to accurately measure the ultrasonic wave velocity in liquids and changes in ultrasonic wave velocity in solids and liquids. An analysis of the system shows that it is immune to many of the frequency-dependent effects that plague other techniques. Measurements of the sound velocity in ultrapure water are used to confirm the analysis. The results are in excellent agreement with values from the literature, and establish that the CFPPLL provides a reliable, accurate way to measure velocities, as well as for monitoring small changes in velocity without the sensitivity to frequency-dependent phase shifts common to other measurement systems. The estimated sensitivity to phase changes is better than a few parts in 10 to the 7th.

  16. A More Accurate and Efficient Technique Developed for Using Computational Methods to Obtain Helical Traveling-Wave Tube Interaction Impedance

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    1999-01-01

    The phenomenal growth of commercial communications has created a great demand for traveling-wave tube (TWT) amplifiers. Although the helix slow-wave circuit remains the mainstay of the TWT industry because of its exceptionally wide bandwidth, until recently it has been impossible to accurately analyze a helical TWT using its exact dimensions because of the complexity of its geometrical structure. For the first time, an accurate three-dimensional helical model was developed that allows accurate prediction of TWT cold-test characteristics including operating frequency, interaction impedance, and attenuation. This computational model, which was developed at the NASA Lewis Research Center, allows TWT designers to obtain a more accurate value of interaction impedance than is possible using experimental methods. Obtaining helical slow-wave circuit interaction impedance is an important part of the design process for a TWT because it is related to the gain and efficiency of the tube. This impedance cannot be measured directly; thus, conventional methods involve perturbing a helical circuit with a cylindrical dielectric rod placed on the central axis of the circuit and obtaining the difference in resonant frequency between the perturbed and unperturbed circuits. A mathematical relationship has been derived between this frequency difference and the interaction impedance (ref. 1). However, because of the complex configuration of the helical circuit, deriving this relationship involves several approximations. In addition, this experimental procedure is time-consuming and expensive, but until recently it was widely accepted as the most accurate means of determining interaction impedance. The advent of an accurate three-dimensional helical circuit model (ref. 2) made it possible for Lewis researchers to fully investigate standard approximations made in deriving the relationship between measured perturbation data and interaction impedance. The most prominent approximations made

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

    PubMed

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

    2015-11-14

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

  18. Radio frequency charge parity meter.

    PubMed

    Schroer, M D; Jung, M; Petersson, K D; Petta, J R

    2012-10-19

    We demonstrate a total charge parity measurement by detecting the radio frequency signal that is reflected by a lumped-element resonator coupled to a single InAs nanowire double quantum dot. The high frequency response of the circuit is used to probe the effects of the Pauli exclusion principle at interdot charge transitions. Even parity charge transitions show a striking magnetic field dependence that is due to a singlet-triplet transition, while odd parity transitions are relatively insensitive to a magnetic field. The measured response agrees well with cavity input-output theory, allowing accurate measurements of the interdot tunnel coupling and the resonator-charge coupling rate g(c)/2π~17 MHz.

  19. Accurate van der Waals force field for gas adsorption in porous materials.

    PubMed

    Sun, Lei; Yang, Li; Zhang, Ya-Dong; Shi, Qi; Lu, Rui-Feng; Deng, Wei-Qiao

    2017-09-05

    An accurate van der Waals force field (VDW FF) was derived from highly precise quantum mechanical (QM) calculations. Small molecular clusters were used to explore van der Waals interactions between gas molecules and porous materials. The parameters of the accurate van der Waals force field were determined by QM calculations. To validate the force field, the prediction results from the VDW FF were compared with standard FFs, such as UFF, Dreiding, Pcff, and Compass. The results from the VDW FF were in excellent agreement with the experimental measurements. This force field can be applied to the prediction of the gas density (H 2 , CO 2 , C 2 H 4 , CH 4 , N 2 , O 2 ) and adsorption performance inside porous materials, such as covalent organic frameworks (COFs), zeolites and metal organic frameworks (MOFs), consisting of H, B, N, C, O, S, Si, Al, Zn, Mg, Ni, and Co. This work provides a solid basis for studying gas adsorption in porous materials. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  20. Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.

    PubMed

    Thierbach, Adrian; Neiss, Christian; Gallandi, Lukas; Marom, Noa; Körzdörfer, Thomas; Görling, Andreas

    2017-10-10

    An accurate yet computationally very efficient and formally well justified approach to calculate molecular ionization potentials is presented and tested. The first as well as higher ionization potentials are obtained as the negatives of the Kohn-Sham eigenvalues of the neutral molecule after adjusting the eigenvalues by a recently [ Görling Phys. Rev. B 2015 , 91 , 245120 ] introduced potential adjustor for exchange-correlation potentials. Technically the method is very simple. Besides a Kohn-Sham calculation of the neutral molecule, only a second Kohn-Sham calculation of the cation is required. The eigenvalue spectrum of the neutral molecule is shifted such that the negative of the eigenvalue of the highest occupied molecular orbital equals the energy difference of the total electronic energies of the cation minus the neutral molecule. For the first ionization potential this simply amounts to a ΔSCF calculation. Then, the higher ionization potentials are obtained as the negatives of the correspondingly shifted Kohn-Sham eigenvalues. Importantly, this shift of the Kohn-Sham eigenvalue spectrum is not just ad hoc. In fact, it is formally necessary for the physically correct energetic adjustment of the eigenvalue spectrum as it results from ensemble density-functional theory. An analogous approach for electron affinities is equally well obtained and justified. To illustrate the practical benefits of the approach, we calculate the valence ionization energies of test sets of small- and medium-sized molecules and photoelectron spectra of medium-sized electron acceptor molecules using a typical semilocal (PBE) and two typical global hybrid functionals (B3LYP and PBE0). The potential adjusted B3LYP and PBE0 eigenvalues yield valence ionization potentials that are in very good agreement with experimental values, reaching an accuracy that is as good as the best G 0 W 0 methods, however, at much lower computational costs. The potential adjusted PBE eigenvalues result in

  1. Can blind persons accurately assess body size from the voice?

    PubMed

    Pisanski, Katarzyna; Oleszkiewicz, Anna; Sorokowska, Agnieszka

    2016-04-01

    Vocal tract resonances provide reliable information about a speaker's body size that human listeners use for biosocial judgements as well as speech recognition. Although humans can accurately assess men's relative body size from the voice alone, how this ability is acquired remains unknown. In this study, we test the prediction that accurate voice-based size estimation is possible without prior audiovisual experience linking low frequencies to large bodies. Ninety-one healthy congenitally or early blind, late blind and sighted adults (aged 20-65) participated in the study. On the basis of vowel sounds alone, participants assessed the relative body sizes of male pairs of varying heights. Accuracy of voice-based body size assessments significantly exceeded chance and did not differ among participants who were sighted, or congenitally blind or who had lost their sight later in life. Accuracy increased significantly with relative differences in physical height between men, suggesting that both blind and sighted participants used reliable vocal cues to size (i.e. vocal tract resonances). Our findings demonstrate that prior visual experience is not necessary for accurate body size estimation. This capacity, integral to both nonverbal communication and speech perception, may be present at birth or may generalize from broader cross-modal correspondences. © 2016 The Author(s).

  2. Can blind persons accurately assess body size from the voice?

    PubMed Central

    Oleszkiewicz, Anna; Sorokowska, Agnieszka

    2016-01-01

    Vocal tract resonances provide reliable information about a speaker's body size that human listeners use for biosocial judgements as well as speech recognition. Although humans can accurately assess men's relative body size from the voice alone, how this ability is acquired remains unknown. In this study, we test the prediction that accurate voice-based size estimation is possible without prior audiovisual experience linking low frequencies to large bodies. Ninety-one healthy congenitally or early blind, late blind and sighted adults (aged 20–65) participated in the study. On the basis of vowel sounds alone, participants assessed the relative body sizes of male pairs of varying heights. Accuracy of voice-based body size assessments significantly exceeded chance and did not differ among participants who were sighted, or congenitally blind or who had lost their sight later in life. Accuracy increased significantly with relative differences in physical height between men, suggesting that both blind and sighted participants used reliable vocal cues to size (i.e. vocal tract resonances). Our findings demonstrate that prior visual experience is not necessary for accurate body size estimation. This capacity, integral to both nonverbal communication and speech perception, may be present at birth or may generalize from broader cross-modal correspondences. PMID:27095264

  3. Calculations of Hubbard U from first-principles

    NASA Astrophysics Data System (ADS)

    Aryasetiawan, F.; Karlsson, K.; Jepsen, O.; Schönberger, U.

    2006-09-01

    The Hubbard U of the 3d transition metal series as well as SrVO3 , YTiO3 , Ce, and Gd has been estimated using a recently proposed scheme based on the random-phase approximation. The values obtained are generally in good accord with the values often used in model calculations but for some cases the estimated values are somewhat smaller than those used in the literature. We have also calculated the frequency-dependent U for some of the materials. The strong frequency dependence of U in some of the cases considered in this paper suggests that the static value of U may not be the most appropriate one to use in model calculations. We have also made comparison with the constrained local density approximation (LDA) method and found some discrepancies in a number of cases. We emphasize that our scheme and the constrained local density approximation LDA method theoretically ought to give similar results and the discrepancies may be attributed to technical difficulties in performing calculations based on currently implemented constrained LDA schemes.

  4. Production frequency effects in perception of phonological variation

    NASA Astrophysics Data System (ADS)

    Connine, Cynthia M.; Ranbom, Larissa J.

    2004-05-01

    Two experiments were conducted that investigated the relationship between phonological variant occurrence frequency (based on a corpus analysis of conversational speech) and auditory word recognition. The variant investigated was an alternation between the presence of [nt] and a nasal flap (e.g., center, cen'er). The corpus analysis showed that 80% of productions are nasal flaps, with wide variability across words (from 0% for ``enter'' to 100% for ``twenty''). In a production goodness rating experiment, listeners rated [nt] productions as better than their nasal flap counterparts. For individual items, a strong positive correlation was found between nasal flap frequency and goodness ratings: words typically produced with nasal flaps were rated as better productions. A lexical decision experiment showed that nasal flap variants were recognized more slowly and less accurately than [nt] versions. The rated quality of the nasal-flapped production was strongly correlated with the results of the lexical decision task: nasal-flapped words considered highly acceptable were recognized more quickly and accurately than words rated as poor nasal flap productions. The results demonstrate a strong relationship between experienced variant frequency and auditory word recognition and suggest that phonological variation is explicitly represented in the mental lexicon.

  5. Transmitter pointing loss calculation for free-space optical communications link analyses

    NASA Technical Reports Server (NTRS)

    Marshall, William K.

    1987-01-01

    In calculating the performance of free-space optical communications links, the transmitter pointing loss is one of the two most important factors. It is shown in this paper that the traditional formula for the instantaneous pointing loss (i.e., for the transmitter telescope far-field beam pattern) is quite inaccurate. A more accurate and practical approximation is developed in which the pointing loss is calculated using a Taylor series approximation. The four-term series is shown to be accurate to 0.1 dB for the theta angles not greater than 0.9 lambda/D (wavelength/telescope diameter).

  6. Calculations of High-Current Characteristics of Silicon Diodes at Microwave Frequencies.

    DTIC Science & Technology

    1984-10-01

    4,4rn .,,,1,v ’ + :.:: 60V, 104 UU ,... 55V’ •" :103 0i Figure 3. Peak forward current diensity as a function of applied frequency for various diode...8217.-,. ’ DRSMCLEP-L DISTRIBUTION (Cont’d) COMMANDER AIR FORCE WEAPONS LABORATORY US ARMY MISSILE COMMAND ATTN DR. BABU SINGARAJU, AFWL/NTC ATTN DRSMI- RHB , H

  7. An approximation function for frequency constrained structural optimization

    NASA Technical Reports Server (NTRS)

    Canfield, R. A.

    1989-01-01

    The purpose is to examine a function for approximating natural frequency constraints during structural optimization. The nonlinearity of frequencies has posed a barrier to constructing approximations for frequency constraints of high enough quality to facilitate efficient solutions. A new function to represent frequency constraints, called the Rayleigh Quotient Approximation (RQA), is presented. Its ability to represent the actual frequency constraint results in stable convergence with effectively no move limits. The objective of the optimization problem is to minimize structural weight subject to some minimum (or maximum) allowable frequency and perhaps subject to other constraints such as stress, displacement, and gage size, as well. A reason for constraining natural frequencies during design might be to avoid potential resonant frequencies due to machinery or actuators on the structure. Another reason might be to satisy requirements of an aircraft or spacecraft's control law. Whatever the structure supports may be sensitive to a frequency band that must be avoided. Any of these situations or others may require the designer to insure the satisfaction of frequency constraints. A further motivation for considering accurate approximations of natural frequencies is that they are fundamental to dynamic response constraints.

  8. Intramolecular hydrogen bonding in N-salicylideneaniline: FT-IR spectrum and quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Moosavi-Tekyeh, Zainab; Dastani, Najmeh

    2015-12-01

    FT-IR and FT-Raman spectra of N-salicylideneaniline (SAn) and its deuterated analogue (D-SAn) are recorded, and the theoretical calculations are performed on their molecular structures and vibrational frequencies. The same calculations are performed for SAn in different solutions using the polarizable conductor continuum model (CPCM) method. Comparisons between the spectra obtained and the corresponding theoretical calculations are used to assign the vibrational frequencies for these compounds. The spectral behavior of SAn upon deuteration is also used to distinguish the positions of OH vibrational frequencies. The hydrogen bond strength of SAn is investigated by applying the atoms-in-molecules (AIM) theory, natural bond orbital (NBO) analysis, and geometry calculations. The harmonic vibrational frequencies of SAn are calculated at B3LYP and X3LYP levels of theory using 6-31G*, 6-311G**, and 6-311++G** basis sets. The AIM results support a medium hydrogen bonding in SAn. The observed νOH/νOD and γOH/γOD for SAn appear at 2940/2122 and 830/589 cm-1, respectively.

  9. Funnel metadynamics as accurate binding free-energy method

    PubMed Central

    Limongelli, Vittorio; Bonomi, Massimiliano; Parrinello, Michele

    2013-01-01

    A detailed description of the events ruling ligand/protein interaction and an accurate estimation of the drug affinity to its target is of great help in speeding drug discovery strategies. We have developed a metadynamics-based approach, named funnel metadynamics, that allows the ligand to enhance the sampling of the target binding sites and its solvated states. This method leads to an efficient characterization of the binding free-energy surface and an accurate calculation of the absolute protein–ligand binding free energy. We illustrate our protocol in two systems, benzamidine/trypsin and SC-558/cyclooxygenase 2. In both cases, the X-ray conformation has been found as the lowest free-energy pose, and the computed protein–ligand binding free energy in good agreement with experiments. Furthermore, funnel metadynamics unveils important information about the binding process, such as the presence of alternative binding modes and the role of waters. The results achieved at an affordable computational cost make funnel metadynamics a valuable method for drug discovery and for dealing with a variety of problems in chemistry, physics, and material science. PMID:23553839

  10. Physical Therapists Make Accurate and Appropriate Discharge Recommendations for Patients Who Are Acutely Ill

    PubMed Central

    Fields, Christina J.; Fernandez, Natalia

    2010-01-01

    Background Acute care physical therapists contribute to the complex process of patient discharge planning. As physical therapists are experts at evaluating functional abilities and are able to incorporate various other factors relevant to discharge planning, it was expected that physical therapists’ recommendations of patient discharge location would be both accurate and appropriate. Objective This study determined how often the therapists’ recommendations for patient discharge location and services were implemented, representing the accuracy of the recommendations. The impact of unimplemented recommendations on readmission rate was examined, reflecting the appropriateness of the recommendations. Design This retrospective study included the discharge recommendations of 40 acute care physical therapists for 762 patients in a large academic medical center. The frequency of mismatch between the physical therapist's recommendation and the patient's actual discharge location and services was calculated. The mismatch variable had 3 levels: match, mismatch with services lacking, or mismatch with different services. Regression analysis was used to test whether mismatch status, patient age, length of admission, or discharge location predicted patient readmittance. Results Overall, physical therapists’ discharge recommendations were implemented 83% of the time. Patients were 2.9 times more likely to be readmitted when the therapist's discharge recommendation was not implemented and recommended follow-up services were lacking (mismatch with services lacking) compared with patients with a match. Limitations This study was limited to one facility. Limited information about the patients was collected, and data on patient readmission to other facilities were not collected. Conclusions This study supports the role of physical therapists in discharge planning in the acute care setting. Physical therapists demonstrated the ability to make accurate and appropriate discharge

  11. Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction.

    PubMed

    Oyeyemi, Victor B; Pavone, Michele; Carter, Emily A

    2011-12-09

    Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical underpinnings of reactions, such as bond dissociation energies (BDEs). The accurate prediction of these particular properties (BDEs) are challenging for ab initio methods based on perturbative corrections or coupled cluster expansions of the single-determinant Hartree-Fock wave function: the processes of bond breaking and forming are inherently multi-configurational and require an accurate description of non-dynamical electron correlation. To this end, we present a systematic ab initio approach for computing BDEs that is based on three components: 1) multi-reference single and double excitation configuration interaction (MRSDCI) for the electronic energies; 2) a two-parameter scheme for extrapolating MRSDCI energies to the complete basis set limit; and 3) DFT-B3LYP calculations of minimum-energy structures and vibrational frequencies to account for zero point energy and thermal corrections. We validated our methodology against a set of reliable experimental BDE values of CC and CH bonds of hydrocarbons. The goal of chemical accuracy is achieved, on average, without applying any empirical corrections to the MRSDCI electronic energies. We then use this composite scheme to make predictions of BDEs in a large number of hydrocarbon molecules for which there are no experimental data, so as to provide needed thermochemical estimates for fuel molecules. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. 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.

  13. 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

  14. A simple and accurate method for calculation of the structure factor of interacting charged spheres.

    PubMed

    Wu, Chu; Chan, Derek Y C; Tabor, Rico F

    2014-07-15

    Calculation of the structure factor of a system of interacting charged spheres based on the Ginoza solution of the Ornstein-Zernike equation has been developed and implemented on a stand-alone spreadsheet. This facilitates direct interactive numerical and graphical comparisons between experimental structure factors with the pioneering theoretical model of Hayter-Penfold that uses the Hansen-Hayter renormalisation correction. The method is used to fit example experimental structure factors obtained from the small-angle neutron scattering of a well-characterised charged micelle system, demonstrating that this implementation, available in the supplementary information, gives identical results to the Hayter-Penfold-Hansen approach for the structure factor, S(q) and provides direct access to the pair correlation function, g(r). Additionally, the intermediate calculations and outputs can be readily accessed and modified within the familiar spreadsheet environment, along with information on the normalisation procedure. Copyright © 2014 Elsevier Inc. All rights reserved.

  15. 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

  16. 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.

  17. Phase-Coherent Measurement of the Hydrogen 1S-2S Transition Frequency with an Optical Frequency Interval Divider Chain

    NASA Astrophysics Data System (ADS)

    Udem, Th.; Huber, A.; Gross, B.; Reichert, J.; Prevedelli, M.; Weitz, M.; Hänsch, T. W.

    1997-10-01

    We have measured the absolute frequency of the hydrogen 1S-2S two-photon resonance with an accuracy of 3.4 parts in 1013 by comparing it with the 28th harmonic of a methane-stabilized 3.39 μm He-Ne laser. A frequency mismatch of 2.1 THz at the 7th harmonic is bridged with a phase-locked chain of five optical frequency interval dividers. From the measured frequency f1S-2S = 2 466 061 413 187.34\\(84\\) kHz and published data of other authors we derive precise new values of the Rydberg constant, R∞ = 10 973 731.568 639\\(91\\) m-1 and of the Lamb shift of the 1S ground state, L1S = 8172.876\\(29\\) MHz. These are now the most accurate values available.

  18. 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.

  19. Procedure and computer program to calculate machine contribution to sawmill recovery

    Treesearch

    Philip H. Steele; Hiram Hallock; Stanford Lunstrum

    1981-01-01

    The importance of considering individual machine contribution to total mill efficiency is discussed. A method for accurately calculating machine contribution is introduced, and an example is given using this method. A FORTRAN computer program to make the necessary complex calculations automatically is also presented with user instructions.

  20. Accurate protein structure modeling using sparse NMR data and homologous structure information.

    PubMed

    Thompson, James M; Sgourakis, Nikolaos G; Liu, Gaohua; Rossi, Paolo; Tang, Yuefeng; Mills, Jeffrey L; Szyperski, Thomas; Montelione, Gaetano T; Baker, David

    2012-06-19

    While information from homologous structures plays a central role in X-ray structure determination by molecular replacement, such information is rarely used in NMR structure determination because it can be incorrect, both locally and globally, when evolutionary relationships are inferred incorrectly or there has been considerable evolutionary structural divergence. Here we describe a method that allows robust modeling of protein structures of up to 225 residues by combining (1)H(N), (13)C, and (15)N backbone and (13)Cβ chemical shift data, distance restraints derived from homologous structures, and a physically realistic all-atom energy function. Accurate models are distinguished from inaccurate models generated using incorrect sequence alignments by requiring that (i) the all-atom energies of models generated using the restraints are lower than models generated in unrestrained calculations and (ii) the low-energy structures converge to within 2.0 Å backbone rmsd over 75% of the protein. Benchmark calculations on known structures and blind targets show that the method can accurately model protein structures, even with very remote homology information, to a backbone rmsd of 1.2-1.9 Å relative to the conventional determined NMR ensembles and of 0.9-1.6 Å relative to X-ray structures for well-defined regions of the protein structures. This approach facilitates the accurate modeling of protein structures using backbone chemical shift data without need for side-chain resonance assignments and extensive analysis of NOESY cross-peak assignments.

  1. Frequency tuning of medial-olivocochlear-efferent acoustic reflexes in humans as functions of probe frequency

    PubMed Central

    Lilaonitkul, Watjana

    2012-01-01

    The medial-olivocochlear (MOC) acoustic reflex is thought to provide frequency-specific feedback that adjusts the gain of cochlear amplification, but little is known about how frequency specific the reflex actually is. We measured human MOC tuning through changes in stimulus frequency otoacoustic emissions (SFOAEs) from 40-dB-SPL tones at probe frequencies (fps) near 0.5, 1.0, and 4.0 kHz. MOC activity was elicited by 60-dB-SPL ipsilateral, contralateral, or bilateral tones or half-octave noise bands, with elicitor frequency (fe) varied in half-octave steps. Tone and noise elicitors produced similar results. At all probe frequencies, SFOAE changes were produced by a wide range of elicitor frequencies with elicitor frequencies near 0.7–2.0 kHz being particularly effective. MOC-induced changes in SFOAE magnitude and SFOAE phase were surprisingly different functions of fe: magnitude inhibition largest for fe close to fp, phase change largest for fe remote from fp. The metric ΔSFOAE, which combines both magnitude and phase changes, provided the best match to reported (cat) MOC neural inhibition. Ipsilateral and contralateral MOC reflexes often showed dramatic differences in plots of MOC effect vs. elicitor frequency, indicating that the contralateral reflex does not give an accurate picture of ipsilateral-reflex properties. These differences in MOC effects appear to imply that ipsilateral and contralateral reflexes have different actions in the cochlea. The implication of these results for MOC function, cochlear mechanics, and the production of SFOAEs are discussed. PMID:22190630

  2. How to calculate H3 better.

    PubMed

    Pavanello, Michele; Tung, Wei-Cheng; Adamowicz, Ludwik

    2009-11-14

    Efficient optimization of the basis set is key to achieving a very high accuracy in variational calculations of molecular systems employing basis functions that are explicitly dependent on the interelectron distances. In this work we present a method for a systematic enlargement of basis sets of explicitly correlated functions based on the iterative-complement-interaction approach developed by Nakatsuji [Phys. Rev. Lett. 93, 030403 (2004)]. We illustrate the performance of the method in the variational calculations of H(3) where we use explicitly correlated Gaussian functions with shifted centers. The total variational energy (-1.674 547 421 Hartree) and the binding energy (-15.74 cm(-1)) obtained in the calculation with 1000 Gaussians are the most accurate results to date.

  3. The natural frequencies of symmetric angle-ply laminates derived from eigensensitivity analysis

    NASA Technical Reports Server (NTRS)

    Reiss, Robert; Ramachandran, S.; Qian, BO

    1988-01-01

    In this paper, a new closed-form approximate solution for the natural frequencies of symmetric rectangular angle-ply laminates simply supported on all four edges is derived. The solution, obtained from eigensensitivity analysis, is expressed as a truncated Fourier series in the ply angle. Results show that the prediction for the fundamental frequency is quite accurate for engineering applications, often within 1-2 percent of the true frequency.

  4. Calculation of electromagnetic force in electromagnetic forming process of metal sheet

    NASA Astrophysics Data System (ADS)

    Xu, Da; Liu, Xuesong; Fang, Kun; Fang, Hongyuan

    2010-06-01

    Electromagnetic forming (EMF) is a forming process that relies on the inductive electromagnetic force to deform metallic workpiece at high speed. Calculation of the electromagnetic force is essential to understand the EMF process. However, accurate calculation requires complex numerical solution, in which the coupling between the electromagnetic process and the deformation of workpiece needs be considered. In this paper, an appropriate formula has been developed to calculate the electromagnetic force in metal work-piece in the sheet EMF process. The effects of the geometric size of coil, the material properties, and the parameters of discharge circuit on electromagnetic force are taken into consideration. Through the formula, the electromagnetic force at different time and in different positions of the workpiece can be predicted. The calculated electromagnetic force and magnetic field are in good agreement with the numerical and experimental results. The accurate prediction of the electromagnetic force provides an insight into the physical process of the EMF and a powerful tool to design optimum EMF systems.

  5. Frequency domain laser velocimeter signal processor

    NASA Technical Reports Server (NTRS)

    Meyers, James F.; Murphy, R. Jay

    1991-01-01

    A new scheme for processing signals from laser velocimeter systems is described. The technique utilizes the capabilities of advanced digital electronics to yield a signal processor capable of operating in the frequency domain maximizing the information obtainable from each signal burst. This allows a sophisticated approach to signal detection and processing, with a more accurate measurement of the chirp frequency resulting in an eight-fold increase in measurable signals over the present high-speed burst counter technology. Further, the required signal-to-noise ratio is reduced by a factor of 32, allowing measurements within boundary layers of wind tunnel models. Measurement accuracy is also increased up to a factor of five.

  6. Accurate Predictions of Mean Geomagnetic Dipole Excursion and Reversal Frequencies, Mean Paleomagnetic Field Intensity, and the Radius of Earth's Core Using McLeod's Rule

    NASA Technical Reports Server (NTRS)

    Voorhies, Coerte V.; Conrad, Joy

    1996-01-01

    The geomagnetic spatial power spectrum R(sub n)(r) is the mean square magnetic induction represented by degree n spherical harmonic coefficients of the internal scalar potential averaged over the geocentric sphere of radius r. McLeod's Rule for the magnetic field generated by Earth's core geodynamo says that the expected core surface power spectrum (R(sub nc)(c)) is inversely proportional to (2n + 1) for 1 less than n less than or equal to N(sub E). McLeod's Rule is verified by locating Earth's core with main field models of Magsat data; the estimated core radius of 3485 kn is close to the seismologic value for c of 3480 km. McLeod's Rule and similar forms are then calibrated with the model values of R(sub n) for 3 less than or = n less than or = 12. Extrapolation to the degree 1 dipole predicts the expectation value of Earth's dipole moment to be about 5.89 x 10(exp 22) Am(exp 2)rms (74.5% of the 1980 value) and the expected geomagnetic intensity to be about 35.6 (mu)T rms at Earth's surface. Archeo- and paleomagnetic field intensity data show these and related predictions to be reasonably accurate. The probability distribution chi(exp 2) with 2n+1 degrees of freedom is assigned to (2n + 1)R(sub nc)/(R(sub nc). Extending this to the dipole implies that an exceptionally weak absolute dipole moment (less than or = 20% of the 1980 value) will exist during 2.5% of geologic time. The mean duration for such major geomagnetic dipole power excursions, one quarter of which feature durable axial dipole reversal, is estimated from the modern dipole power time-scale and the statistical model of excursions. The resulting mean excursion duration of 2767 years forces us to predict an average of 9.04 excursions per million years, 2.26 axial dipole reversals per million years, and a mean reversal duration of 5533 years. Paleomagnetic data show these predictions to be quite accurate. McLeod's Rule led to accurate predictions of Earth's core radius, mean paleomagnetic field

  7. Calculation of hypersonic shock structure using flux-split algorithms

    NASA Technical Reports Server (NTRS)

    Eppard, W. M.; Grossman, B.

    1991-01-01

    There exists an altitude regime in the atmosphere that is within the continuum domain, but wherein the conventional Navier-Stokes equations cease to be accurate. The altitude limits for this so called continuum transition regime depend on vehicle size and speed. Within this regime the thickness of the bow shock wave is no longer negligible when compared to the shock stand-off distance and the peak radiation intensity occurs within the shock wave structure itself. For this reason it is no longer valid to treat the shock wave as a discontinuous jump and it becomes necessary to compute through the shock wave itself. To accurately calculate hypersonic flowfields, the governing equations must be capable of yielding realistic profiles of flow variables throughout the structure of a hypersonic shock wave. The conventional form of the Navier-Stokes equations is restricted to flows with only small departures from translational equilibrium; it is for this reason they do not provide the capability to accurately predict hypersonic shock structure. Calculations in the continuum transition regime, therefore, require the use of governing equations other than Navier-Stokes. Several alternatives to Navier-Stokes are discussed; first for the case of a monatomic gas and then for the case of a diatomic gas where rotational energy must be included. Results are presented for normal shock calculations with argon and nitrogen.

  8. Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions

    PubMed Central

    Gao, Weiwei; Xia, Weiyi; Gao, Xiang; Zhang, Peihong

    2016-01-01

    Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful and simple-to-implement method that can drastically accelerate fully converged GW calculations for large systems, enabling fast and accurate quasiparticle calculations for complex materials systems. We demonstrate the performance of this new method by presenting the results for ZnO and MgO supercells. A speed-up factor of nearly two orders of magnitude is achieved for a system containing 256 atoms (1024 valence electrons) with a negligibly small numerical error of ±0.03 eV. Finally, we discuss the application of our method to the GW calculations for 2D materials. PMID:27833140

  9. Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions.

    PubMed

    Gao, Weiwei; Xia, Weiyi; Gao, Xiang; Zhang, Peihong

    2016-11-11

    Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful and simple-to-implement method that can drastically accelerate fully converged GW calculations for large systems, enabling fast and accurate quasiparticle calculations for complex materials systems. We demonstrate the performance of this new method by presenting the results for ZnO and MgO supercells. A speed-up factor of nearly two orders of magnitude is achieved for a system containing 256 atoms (1024 valence electrons) with a negligibly small numerical error of ±0.03 eV. Finally, we discuss the application of our method to the GW calculations for 2D materials.

  10. 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

  11. Reducing numerical diffusion for incompressible flow calculations

    NASA Technical Reports Server (NTRS)

    Claus, R. W.; Neely, G. M.; Syed, S. A.

    1984-01-01

    A number of approaches for improving the accuracy of incompressible, steady-state flow calculations are examined. Two improved differencing schemes, Quadratic Upstream Interpolation for Convective Kinematics (QUICK) and Skew-Upwind Differencing (SUD), are applied to the convective terms in the Navier-Stokes equations and compared with results obtained using hybrid differencing. In a number of test calculations, it is illustrated that no single scheme exhibits superior performance for all flow situations. However, both SUD and QUICK are shown to be generally more accurate than hybrid differencing.

  12. Accurate determination of Brillouin frequency based on cross recurrence plot analysis in Brillouin distributed fiber sensor

    NASA Astrophysics Data System (ADS)

    Haneef, Shahna M.; Srijith, K.; Venkitesh, D.; Srinivasan, B.

    2017-04-01

    We propose and demonstrate the use of cross recurrence plot analysis (CRPA) to accurately determine the Brillouin shift due to strain and temperature in a Brillouin distributed fiber sensor. This signal processing technique, which is implemented in Brillouin sensors for the first time relies on apriori data i.e, the lineshape of the Brillouin gain spectrum and its similarity with the spectral features measured at different locations along the fiber. Analytical and experimental investigation of the proposed scheme is presented in this paper.

  13. 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.

  14. First-principles studies of PETN molecular crystal vibrational frequencies under high pressure

    NASA Astrophysics Data System (ADS)

    Perger, Warren; Zhao, Jijun

    2005-07-01

    The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The pressure-induced shift of the vibrational frequencies will be presented and compared with experiment. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used.

  15. High frequency source localization in a shallow ocean sound channel using frequency difference matched field processing.

    PubMed

    Worthmann, Brian M; Song, H C; Dowling, David R

    2015-12-01

    Matched field processing (MFP) is an established technique for source localization in known multipath acoustic environments. Unfortunately, in many situations, particularly those involving high frequency signals, imperfect knowledge of the actual propagation environment prevents accurate propagation modeling and source localization via MFP fails. For beamforming applications, this actual-to-model mismatch problem was mitigated through a frequency downshift, made possible by a nonlinear array-signal-processing technique called frequency difference beamforming [Abadi, Song, and Dowling (2012). J. Acoust. Soc. Am. 132, 3018-3029]. Here, this technique is extended to conventional (Bartlett) MFP using simulations and measurements from the 2011 Kauai Acoustic Communications MURI experiment (KAM11) to produce ambiguity surfaces at frequencies well below the signal bandwidth where the detrimental effects of mismatch are reduced. Both the simulation and experimental results suggest that frequency difference MFP can be more robust against environmental mismatch than conventional MFP. In particular, signals of frequency 11.2 kHz-32.8 kHz were broadcast 3 km through a 106-m-deep shallow ocean sound channel to a sparse 16-element vertical receiving array. Frequency difference MFP unambiguously localized the source in several experimental data sets with average peak-to-side-lobe ratio of 0.9 dB, average absolute-value range error of 170 m, and average absolute-value depth error of 10 m.

  16. Long distance measurement with a femtosecond laser based frequency comb

    NASA Astrophysics Data System (ADS)

    Bhattacharya, N.; Cui, M.; Zeitouny, M. G.; Urbach, H. P.; van den Berg, S. A.

    2017-11-01

    Recent advances in the field of ultra-short pulse lasers have led to the development of reliable sources of carrier envelope phase stabilized femtosecond pulses. The pulse train generated by such a source has a frequency spectrum that consists of discrete, regularly spaced lines known as a frequency comb. In this case both the frequency repetition and the carrier-envelope-offset frequency are referenced to a frequency standard, like an atomic clock. As a result the accuracy of the frequency standard is transferred to the optical domain, with the frequency comb as transfer oscillator. These unique properties allow the frequency comb to be applied as a versatile tool, not only for time and frequency metrology, but also in fundamental physics, high-precision spectroscopy, and laser noise characterization. The pulse-to-pulse phase relationship of the light emitted by the frequency comb has opened up new directions for long range highly accurate distance measurement.

  17. Partial volume correction and image segmentation for accurate measurement of standardized uptake value of grey matter in the brain.

    PubMed

    Bural, Gonca; Torigian, Drew; Basu, Sandip; Houseni, Mohamed; Zhuge, Ying; Rubello, Domenico; Udupa, Jayaram; Alavi, Abass

    2015-12-01

    Our aim was to explore a novel quantitative method [based upon an MRI-based image segmentation that allows actual calculation of grey matter, white matter and cerebrospinal fluid (CSF) volumes] for overcoming the difficulties associated with conventional techniques for measuring actual metabolic activity of the grey matter. We included four patients with normal brain MRI and fluorine-18 fluorodeoxyglucose (F-FDG)-PET scans (two women and two men; mean age 46±14 years) in this analysis. The time interval between the two scans was 0-180 days. We calculated the volumes of grey matter, white matter and CSF by using a novel segmentation technique applied to the MRI images. We measured the mean standardized uptake value (SUV) representing the whole metabolic activity of the brain from the F-FDG-PET images. We also calculated the white matter SUV from the upper transaxial slices (centrum semiovale) of the F-FDG-PET images. The whole brain volume was calculated by summing up the volumes of the white matter, grey matter and CSF. The global cerebral metabolic activity was calculated by multiplying the mean SUV with total brain volume. The whole brain white matter metabolic activity was calculated by multiplying the mean SUV for the white matter by the white matter volume. The global cerebral metabolic activity only reflects those of the grey matter and the white matter, whereas that of the CSF is zero. We subtracted the global white matter metabolic activity from that of the whole brain, resulting in the global grey matter metabolism alone. We then divided the grey matter global metabolic activity by grey matter volume to accurately calculate the SUV for the grey matter alone. The brain volumes ranged between 1546 and 1924 ml. The mean SUV for total brain was 4.8-7. Total metabolic burden of the brain ranged from 5565 to 9617. The mean SUV for white matter was 2.8-4.1. On the basis of these measurements we generated the grey matter SUV, which ranged from 8.1 to 11.3. The

  18. 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.

  19. Big data integration shows Australian bush-fire frequency is increasing significantly.

    PubMed

    Dutta, Ritaban; Das, Aruneema; Aryal, Jagannath

    2016-02-01

    Increasing Australian bush-fire frequencies over the last decade has indicated a major climatic change in coming future. Understanding such climatic change for Australian bush-fire is limited and there is an urgent need of scientific research, which is capable enough to contribute to Australian society. Frequency of bush-fire carries information on spatial, temporal and climatic aspects of bush-fire events and provides contextual information to model various climate data for accurately predicting future bush-fire hot spots. In this study, we develop an ensemble method based on a two-layered machine learning model to establish relationship between fire incidence and climatic data. In a 336 week data trial, we demonstrate that the model provides highly accurate bush-fire incidence hot-spot estimation (91% global accuracy) from the weekly climatic surfaces. Our analysis also indicates that Australian weekly bush-fire frequencies increased by 40% over the last 5 years, particularly during summer months, implicating a serious climatic shift.

  20. Big data integration shows Australian bush-fire frequency is increasing significantly

    PubMed Central

    Dutta, Ritaban; Das, Aruneema; Aryal, Jagannath

    2016-01-01

    Increasing Australian bush-fire frequencies over the last decade has indicated a major climatic change in coming future. Understanding such climatic change for Australian bush-fire is limited and there is an urgent need of scientific research, which is capable enough to contribute to Australian society. Frequency of bush-fire carries information on spatial, temporal and climatic aspects of bush-fire events and provides contextual information to model various climate data for accurately predicting future bush-fire hot spots. In this study, we develop an ensemble method based on a two-layered machine learning model to establish relationship between fire incidence and climatic data. In a 336 week data trial, we demonstrate that the model provides highly accurate bush-fire incidence hot-spot estimation (91% global accuracy) from the weekly climatic surfaces. Our analysis also indicates that Australian weekly bush-fire frequencies increased by 40% over the last 5 years, particularly during summer months, implicating a serious climatic shift. PMID:26998312

  1. Means and method of sampling flow related variables from a waterway in an accurate manner using a programmable calculator

    Treesearch

    Rand E. Eads; Mark R. Boolootian; Steven C. [Inventors] Hankin

    1987-01-01

    Abstract - A programmable calculator is connected to a pumping sampler by an interface circuit board. The calculator has a sediment sampling program stored therein and includes a timer to periodically wake up the calculator. Sediment collection is controlled by a Selection At List Time (SALT) scheme in which the probability of taking a sample is proportional to its...

  2. Emergy Algebra: Improving Matrix Methods for Calculating Tranformities

    EPA Science Inventory

    Transformity is one of the core concepts in Energy Systems Theory and it is fundamental to the calculation of emergy. Accurate evaluation of transformities and other emergy per unit values is essential for the broad acceptance, application and further development of emergy method...

  3. Calculating Shocks In Flows At Chemical Equilibrium

    NASA Technical Reports Server (NTRS)

    Eberhardt, Scott; Palmer, Grant

    1988-01-01

    Boundary conditions prove critical. Conference paper describes algorithm for calculation of shocks in hypersonic flows of gases at chemical equilibrium. Although algorithm represents intermediate stage in development of reliable, accurate computer code for two-dimensional flow, research leading up to it contributes to understanding of what is needed to complete task.

  4. 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

  5. Time and Frequency Activities at The U.S. Naval Observatory

    DTIC Science & Technology

    2011-01-01

    TWSTFT ) The most accurate means of operational long-distance time transfer is generally believed to be TWSTT [15-18], although the most precise...Frequency Transfer ( TWSTFT ),” Review of Radio Science (Oxford Science Publications), pp. 27-44. [16] L. A. Breakiron, A. L. Smith, B. C. Fonville...Matsakis, L. Breakiron, A. Bauch, D. Piester, D., and Z. Jiang, 2009, “Two-Way Satellite Time and Frequency ( TWSTFT ) Transfer Calibration Constancy from

  6. Time and Frequency Activities at the U.S. Naval Observatory

    DTIC Science & Technology

    2012-01-01

    Satellite Time Transfer (TWSTT), also referred to as Two-Way Satellite Time and Frequency Transfer ( TWSTFT ) The most accurate means of operational long...satellite broadcasts, and the BIPM uses that reported by the Observatory of Paris (OP), transferred to the BIPM via TWSTFT . This is compared to...Frequency Transfer ( TWSTFT ),” Review of Radio Science (Oxford Science Publications), pp. 27-44. [25] L. A. Breakiron, A. L. Smith, B. C. Fonville

  7. In the Right Ballpark? Assessing the Accuracy of Net Price Calculators

    ERIC Educational Resources Information Center

    Anthony, Aaron M.; Page, Lindsay C.; Seldin, Abigail

    2016-01-01

    Large differences often exist between a college's sticker price and net price after accounting for financial aid. Net price calculators (NPCs) were designed to help students more accurately estimate their actual costs to attend a given college. This study assesses the accuracy of information provided by net price calculators. Specifically, we…

  8. Accurate Vehicle Location System Using RFID, an Internet of Things Approach.

    PubMed

    Prinsloo, Jaco; Malekian, Reza

    2016-06-04

    Modern infrastructure, such as dense urban areas and underground tunnels, can effectively block all GPS signals, which implies that effective position triangulation will not be achieved. The main problem that is addressed in this project is the design and implementation of an accurate vehicle location system using radio-frequency identification (RFID) technology in combination with GPS and the Global system for Mobile communication (GSM) technology, in order to provide a solution to the limitation discussed above. In essence, autonomous vehicle tracking will be facilitated with the use of RFID technology where GPS signals are non-existent. The design of the system and the results are reflected in this paper. An extensive literature study was done on the field known as the Internet of Things, as well as various topics that covered the integration of independent technology in order to address a specific challenge. The proposed system is then designed and implemented. An RFID transponder was successfully designed and a read range of approximately 31 cm was obtained in the low frequency communication range (125 kHz to 134 kHz). The proposed system was designed, implemented, and field tested and it was found that a vehicle could be accurately located and tracked. It is also found that the antenna size of both the RFID reader unit and RFID transponder plays a critical role in the maximum communication range that can be achieved.

  9. Accurate Vehicle Location System Using RFID, an Internet of Things Approach

    PubMed Central

    Prinsloo, Jaco; Malekian, Reza

    2016-01-01

    Modern infrastructure, such as dense urban areas and underground tunnels, can effectively block all GPS signals, which implies that effective position triangulation will not be achieved. The main problem that is addressed in this project is the design and implementation of an accurate vehicle location system using radio-frequency identification (RFID) technology in combination with GPS and the Global system for Mobile communication (GSM) technology, in order to provide a solution to the limitation discussed above. In essence, autonomous vehicle tracking will be facilitated with the use of RFID technology where GPS signals are non-existent. The design of the system and the results are reflected in this paper. An extensive literature study was done on the field known as the Internet of Things, as well as various topics that covered the integration of independent technology in order to address a specific challenge. The proposed system is then designed and implemented. An RFID transponder was successfully designed and a read range of approximately 31 cm was obtained in the low frequency communication range (125 kHz to 134 kHz). The proposed system was designed, implemented, and field tested and it was found that a vehicle could be accurately located and tracked. It is also found that the antenna size of both the RFID reader unit and RFID transponder plays a critical role in the maximum communication range that can be achieved. PMID:27271638

  10. Calculation of the Frequency Distribution of the Energy Deposition in DNA Volumes by Heavy Ions

    NASA Technical Reports Server (NTRS)

    Plante, Ianik; Cicinotta, Francis A.

    2012-01-01

    Radiation quality effects are largely determined by energy deposition in small volumes of characteristic sizes less than 10 nm representative of short-segments of DNA, the DNA nucleosome, or molecules initiating oxidative stress in the nucleus, mitochondria, or extra-cellular matrix. On this scale, qualitatively distinct types of molecular damage are possible for high linear energy transfer (LET) radiation such as heavy ions compared to low LET radiation. Unique types of DNA lesions or oxidative damages are the likely outcome of the energy deposition. The frequency distribution for energy imparted to 1-20 nm targets per unit dose or particle fluence is a useful descriptor and can be evaluated as a function of impact parameter from an ions track. In this work, the simulation of 1-Gy irradiation of a cubic volume of 5 micron by: 1) 450 (1)H(+) ions, 300 MeV; 2) 10 (12)C(6+) ions, 290 MeV/amu and 3) (56)Fe(26+) ions, 1000 MeV/amu was done with the Monte-Carlo simulation code RITRACKS. Cylindrical targets are generated in the irradiated volume, with random orientation. The frequency distribution curves of the energy deposited in the targets is obtained. For small targets (i.e. <25 nm size), the probability of an ion to hit a target is very small; therefore a large number of tracks and targets as well as a large number of histories are necessary to obtain statistically significant results. This simulation is very time-consuming and is difficult to perform by using the original version of RITRACKS. Consequently, the code RITRACKS was adapted to use multiple CPU on a workstation or on a computer cluster. To validate the simulation results, similar calculations were performed using targets with fixed position and orientation, for which experimental data are available [5]. Since the probability of single- and double-strand breaks in DNA as function of energy deposited is well know, the results that were obtained can be used to estimate the yield of DSB, and can be extended

  11. 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.

  12. Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: Matrix infrared spectra and anharmonic frequency calculations

    NASA Astrophysics Data System (ADS)

    Bégué, Didier; Baraille, Isabelle; Andersen, Heidi Gade; Wentrup, Curt

    2013-10-01

    Methyliminopropadienone MeN=C=C=C=O 1a was generated by flash vacuum thermolysis from four different precursors and isolated in solid argon. The matrix-isolation infrared spectrum is dominated by unusually strong anharmonic effects resulting in complex fine structure of the absorptions due to the NCCCO moiety in the 2200 cm-1 region. Doubling and tripling of the corresponding absorption bands are observed for phenyliminopropadienone PhN=C=C=C=O 1b and bis(phenylimino)propadiene PhN=C=C=C=NPh 9, respectively. Anharmonic vibrational frequency calculations allow the identification of a number of overtones and combination bands as the cause of the splittings for each molecule. This method constitutes an important tool for the characterization of reactive intermediates and unusual molecules by matrix-isolation infrared spectroscopy.

  13. Refining the calculation procedure for estimating the influence of flashing steam in steam turbine heaters on the increase of rotor rotation frequency during rejection of electric load

    NASA Astrophysics Data System (ADS)

    Novoselov, V. B.; Shekhter, M. V.

    2012-12-01

    A refined procedure for estimating the effect the flashing of condensate in a steam turbine's regenerative and delivery-water heaters on the increase of rotor rotation frequency during rejection of electric load is presented. The results of calculations carried out according to the proposed procedure as applied to the delivery-water and regenerative heaters of a T-110/120-12.8 turbine are given.

  14. A phase match based frequency estimation method for sinusoidal signals

    NASA Astrophysics Data System (ADS)

    Shen, Yan-Lin; Tu, Ya-Qing; Chen, Lin-Jun; Shen, Ting-Ao

    2015-04-01

    Accurate frequency estimation affects the ranging precision of linear frequency modulated continuous wave (LFMCW) radars significantly. To improve the ranging precision of LFMCW radars, a phase match based frequency estimation method is proposed. To obtain frequency estimation, linear prediction property, autocorrelation, and cross correlation of sinusoidal signals are utilized. The analysis of computational complex shows that the computational load of the proposed method is smaller than those of two-stage autocorrelation (TSA) and maximum likelihood. Simulations and field experiments are performed to validate the proposed method, and the results demonstrate the proposed method has better performance in terms of frequency estimation precision than methods of Pisarenko harmonic decomposition, modified covariance, and TSA, which contribute to improving the precision of LFMCW radars effectively.

  15. A "caliper" type of controlled-source, frequency-domain, electromagnetic sounding method

    NASA Astrophysics Data System (ADS)

    Zhang, W.; Lin, J.; Zhou, F.; Liu, C.; Chen, J.; Xue, K.; Liu, L.; Wu, Y.

    2011-12-01

    We developed a special measurement manner for controlled-source, frequency-domain, electromagnetic sounding method that can improve resolution and efficiency, called as "caliper". This manner is base on our array electromagnetic system DPS-I, which consists of 53 channels and can cover 2500 m survey line at one arrangement. There are several steps to apply this method. First, a rough measurement is carried out, using large dynamic range but sparse frequencies. The ratio of adjacent frequency is set to be 2 or 4. The frequency points cover the entire frequency band that is required according to the geological environment, and are almost equidistantly distributed at logarithmic axis. Receivers array are arranged in one or more survey lines to measure the amplitude and phase of electromagnetic field components simultaneously. After all frequency points for rough measurement are measured, data in each sub-receiver are transmitted to the controller and the apparent resistivity and phase are calculated in field quickly. Then the pseudo section diagrams of apparent resistivity and phase are drew. By the pseudo section we can roughly lock the abnormal zone and determine the frequency band required for detail investigation of abnormal zone. Next, the measurement using high density of frequencies in this frequency band is carried out, which we called "detailed measurement". The ratio of adjacent frequency in this time is m which lies between 1 and 2. The exact value of m will depend on how detailed that the user expected. After "detailed measurement" is finished, the pseudo section diagrams of apparent resistivity and phase are drew in the same way with the first step. We can see more detailed information about the abnormal zone and decide whether further measurement is necessary. If it is necessary, we can repeat the second step using smaller m until the resolution meet the requirements to distinguish the target. By simulation, we know that high density of frequencies

  16. Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study

    NASA Astrophysics Data System (ADS)

    Kosar, Naveen; Mahmood, Tariq; Ayub, Khurshid

    2017-12-01

    Benchmark study has been carried out to find a cost effective and accurate method for bond dissociation energy (BDE) of carbon halogen (Csbnd X) bond. BDE of C-X bond plays a vital role in chemical reactions, particularly for kinetic barrier and thermochemistry etc. The compounds (1-16, Fig. 1) with Csbnd X bond used for current benchmark study are important reactants in organic, inorganic and bioorganic chemistry. Experimental data of Csbnd X bond dissociation energy is compared with theoretical results. The statistical analysis tools such as root mean square deviation (RMSD), standard deviation (SD), Pearson's correlation (R) and mean absolute error (MAE) are used for comparison. Overall, thirty-one density functionals from eight different classes of density functional theory (DFT) along with Pople and Dunning basis sets are evaluated. Among different classes of DFT, the dispersion corrected range separated hybrid GGA class along with 6-31G(d), 6-311G(d), aug-cc-pVDZ and aug-cc-pVTZ basis sets performed best for bond dissociation energy calculation of C-X bond. ωB97XD show the best performance with less deviations (RMSD, SD), mean absolute error (MAE) and a significant Pearson's correlation (R) when compared to experimental data. ωB97XD along with Pople basis set 6-311g(d) has RMSD, SD, R and MAE of 3.14 kcal mol-1, 3.05 kcal mol-1, 0.97 and -1.07 kcal mol-1, respectively.

  17. Variable frequency iteration MPPT for resonant power converters

    DOEpatents

    Zhang, Qian; Bataresh, Issa; Chen, Lin

    2015-06-30

    A method of maximum power point tracking (MPPT) uses an MPPT algorithm to determine a switching frequency for a resonant power converter, including initializing by setting an initial boundary frequency range that is divided into initial frequency sub-ranges bounded by initial frequencies including an initial center frequency and first and second initial bounding frequencies. A first iteration includes measuring initial powers at the initial frequencies to determine a maximum power initial frequency that is used to set a first reduced frequency search range centered or bounded by the maximum power initial frequency including at least a first additional bounding frequency. A second iteration includes calculating first and second center frequencies by averaging adjacent frequent values in the first reduced frequency search range and measuring second power values at the first and second center frequencies. The switching frequency is determined from measured power values including the second power values.

  18. Optical Frequency Standards Based on Neutral Atoms and Molecules

    NASA Astrophysics Data System (ADS)

    Riehle, Fritz; Helmcke, Juergen

    The current status and prospects of optical frequency standards based on neutral atomic and molecular absorbers are reviewed. Special attention is given to an optical frequency standard based on cold Ca atoms which are interrogated with a pulsed excitation scheme leading to resolved line structures with a quality factor Q > 10^12. The optical frequency was measured by comparison with PTB's primary clock to be νCa = 455 986 240 494.13 kHz with a total relative uncertainty of 2.5 x10^-13. After a recent recommendation of the International Committee of Weights and Measures (CIPM), this frequency standard now represents one of the most accurate realizations of the length unit.

  19. Dual-frequency sound-absorbing metasurface based on visco-thermal effects with frequency dependence

    NASA Astrophysics Data System (ADS)

    Ryoo, H.; Jeon, W.

    2018-03-01

    We investigate theoretically an acoustic metasurface with a high absorption coefficient at two frequencies and design it from subwavelength structures. We propose the use of a two-dimensional periodic array of four Helmholtz resonators in two types to obtain a metasurface with nearly perfect sound absorption at given target frequencies via interactions between waves emanating from different resonators. By considering how fluid viscosity affects acoustic energy dissipation in the narrow necks of the Helmholtz resonators, we obtain effective complex-valued material properties that depend on frequency and on the geometrical parameters of the resonators. We furthermore derive the effective acoustic impedance of the metasurface from the effective material properties and calculate the absorption spectra from the theoretical model, which we compare with the spectra obtained from a finite-element simulation. As a practical application of the theoretical model, we derive empirical formulas for the geometrical parameters of a metasurface which would yield perfect absorption at a given frequency. While previous works on metasurfaces based on Helmholtz resonators aimed to absorb sound at single frequencies, we use optimization to design a metasurface composed of four different Helmholtz resonators to absorb sound at two distinct frequencies.

  20. Research on the frequency hopping bistatic sonar system

    NASA Astrophysics Data System (ADS)

    Liang, Guo-long; Zhang, Yao; Zhang, Guang-pu; Liu, Kai

    2011-10-01

    A new model for bistatic sonar system is established, in which frequency hopping (FH) signals are used for targets detection according to some rules. This model can decrease the time between adjacent signals and obtain more information in a unit time. The receiving system will receive and process the signals of different frequency respectively, according the FH pattern, for detecting and locating targets. This method can helps yield more stable and accurate outputs, using the characteristic of the FH signals, increase the ability of anti-detection and anti partial-band jamming.

  1. Low-frequency vibrations of a cylindrical shell rotating on rollers

    NASA Astrophysics Data System (ADS)

    Filippov, S. B.

    2018-05-01

    Small free low-frequency vibrations of a rotating closed cylindrical shell which is in a contact with rigid cylindrical rollers are considered. Assumptions of semi-momentless shell theory are used. By means of the expansion of solutions in truncated Fourier series in circumference coordinate the system of the algebraic equations for the approximate calculation of the vibration frequencies and the mode shapes is obtained. The algorithm for the evaluation of frequencies and vibration modes based on analytical solution is developed. In particular, the lowest frequencies of thin cylindrical shell, representing greatest interest for applications, were found. Approximate results are compared with results of numerical calculations carried out by the Finite Elements Analysis. It is shown that the semi-momentless theory can be used for the evaluation of the low frequencies of a cylindrical shell rotating on rollers.

  2. Audible thunder characteristic and the relation between peak frequency and lightning parameters

    NASA Astrophysics Data System (ADS)

    Yuhua, Ouyang; Ping, Yuan

    2012-02-01

    In recent summers, some natural lightning optical spectra and audible thunder signals were observed. Twelve events on 15 August 2008 are selected as samples since some synchronizing information about them are obtained, such as lightning optical spectra, surface E-field changes, etc. By using digital filter and Fourier transform, thunder frequency spectra in observation location have been calculated. Then the two main propagation effects, finite amplitude propagation and attenuation by air, are calculated. Upon that we take the test thunder frequency spectra and work backward to recalculate the original frequency spectra near generation location. Thunder frequency spectra and the frequency distribution varying with distance are researched. According to the theories on plasma, the channel temperature and electron density are further calculated by transition parameters of lines in lightning optical spectra. Pressure and the average ionization degree of each discharge channel are obtained by using Saha equations, charge conservation equations and particle conservation equations. Moreover, the relationship between the peak frequency of each thunder and channel parameters of the lightning is studied.

  3. A statistical method for assessing peptide identification confidence in accurate mass and time tag proteomics

    PubMed Central

    Stanley, Jeffrey R.; Adkins, Joshua N.; Slysz, Gordon W.; Monroe, Matthew E.; Purvine, Samuel O.; Karpievitch, Yuliya V.; Anderson, Gordon A.; Smith, Richard D.; Dabney, Alan R.

    2011-01-01

    Current algorithms for quantifying peptide identification confidence in the accurate mass and time (AMT) tag approach assume that the AMT tags themselves have been correctly identified. However, there is uncertainty in the identification of AMT tags, as this is based on matching LC-MS/MS fragmentation spectra to peptide sequences. In this paper, we incorporate confidence measures for the AMT tag identifications into the calculation of probabilities for correct matches to an AMT tag database, resulting in a more accurate overall measure of identification confidence for the AMT tag approach. The method is referred to as Statistical Tools for AMT tag Confidence (STAC). STAC additionally provides a Uniqueness Probability (UP) to help distinguish between multiple matches to an AMT tag and a method to calculate an overall false discovery rate (FDR). STAC is freely available for download as both a command line and a Windows graphical application. PMID:21692516

  4. A review of propeller discrete frequency noise prediction technology with emphasis on two current methods for time domain calculations

    NASA Technical Reports Server (NTRS)

    Farassat, F.; Succi, G. P.

    1980-01-01

    A review of propeller noise prediction technology is presented which highlights the developments in the field from the successful attempt of Gutin to the current sophisticated techniques. Two methods for the predictions of the discrete frequency noise from conventional and advanced propellers in forward flight are described. These methods developed at MIT and NASA Langley Research Center are based on different time domain formulations. Brief description of the computer algorithms based on these formulations are given. The output of these two programs, which is the acoustic pressure signature, is Fourier analyzed to get the acoustic pressure spectrum. The main difference between the programs as they are coded now is that the Langley program can handle propellers with supersonic tip speed while the MIT program is for subsonic tip speed propellers. Comparisons of the calculated and measured acoustic data for a conventional and an advanced propeller show good agreement in general.

  5. 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.

  6. [Gene method for inconsistent hydrological frequency calculation. 2: Diagnosis system of hydrological genes and method of hydrological moment genes with inconsistent characters].

    PubMed

    Xie, Ping; Zhao, Jiang Yan; Wu, Zi Yi; Sang, Yan Fang; Chen, Jie; Li, Bin Bin; Gu, Hai Ting

    2018-04-01

    The analysis of inconsistent hydrological series is one of the major problems that should be solved for engineering hydrological calculation in changing environment. In this study, the diffe-rences of non-consistency and non-stationarity were analyzed from the perspective of composition of hydrological series. The inconsistent hydrological phenomena were generalized into hydrological processes with inheritance, variability and evolution characteristics or regulations. Furthermore, the hydrological genes were identified following the theory of biological genes, while their inheritance bases and variability bases were determined based on composition of hydrological series under diffe-rent time scales. To identify and test the components of hydrological genes, we constructed a diagnosis system of hydrological genes. With the P-3 distribution as an example, we described the process of construction and expression of the moment genes to illustrate the inheritance, variability and evolution principles of hydrological genes. With the annual minimum 1-month runoff series of Yunjinghong station in Lancangjiang River basin as an example, we verified the feasibility and practicability of hydrological gene theory for the calculation of inconsistent hydrological frequency. The results showed that the method could be used to reveal the evolution of inconsistent hydrological series. Therefore, it provided a new research pathway for engineering hydrological calculation in changing environment and an essential reference for the assessment of water security.

  7. Fine structure of the low-frequency spectra of heart rate and blood pressure

    PubMed Central

    Kuusela, Tom A; Kaila, Timo J; Kähönen, Mika

    2003-01-01

    Background The aim of this study was to explore the principal frequency components of the heart rate and blood pressure variability in the low frequency (LF) and very low frequency (VLF) band. The spectral composition of the R–R interval (RRI) and systolic arterial blood pressure (SAP) in the frequency range below 0.15 Hz were carefully analyzed using three different spectral methods: Fast Fourier transform (FFT), Wigner-Ville distribution (WVD), and autoregression (AR). All spectral methods were used to create time–frequency plots to uncover the principal spectral components that are least dependent on time. The accurate frequencies of these components were calculated from the pole decomposition of the AR spectral density after determining the optimal model order – the most crucial factor when using this method – with the help of FFT and WVD methods. Results Spectral analysis of the RRI and SAP of 12 healthy subjects revealed that there are always at least three spectral components below 0.15 Hz. The three principal frequency components are 0.026 ± 0.003 (mean ± SD) Hz, 0.076 ± 0.012 Hz, and 0.117 ± 0.016 Hz. These principal components vary only slightly over time. FFT-based coherence and phase-function analysis suggests that the second and third components are related to the baroreflex control of blood pressure, since the phase difference between SAP and RRI was negative and almost constant, whereas the origin of the first component is different since no clear SAP–RRI phase relationship was found. Conclusion The above data indicate that spontaneous fluctuations in heart rate and blood pressure within the standard low-frequency range of 0.04–0.15 Hz typically occur at two frequency components rather than only at one as widely believed, and these components are not harmonically related. This new observation in humans can help explain divergent results in the literature concerning spontaneous low-frequency oscillations. It also raises methodological

  8. Theoretical study of low-frequency noise and amplitude – frequency characteristics of a semiconductor laser with a fiber Bragg grating

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

    Kurnosov, V D; Kurnosov, K V

    2013-09-30

    Using the rate equations for the density of photons and charge carriers, we have studied the amplitude low-frequency noise of a fibre Bragg grating semiconductor laser. The calculations rely on two versions of the rate equation for the carriers, characterised by the presence of the optical confinement coefficient for the term, which takes into account the rate of stimulated recombination. It is shown that the relative noise intensity, which is calculated by using the rate equation for the carriers without optical confinement, agrees better with the experimental results. The calculation of the amplitude – frequency characteristics (AFCs) has shown thatmore » it is impossible to give preference to any one of these systems, since the AFCs for the two versions of the rate equations for the carriers coincide. (lasers)« less

  9. 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

  10. A Novel Residual Frequency Estimation Method for GNSS Receivers.

    PubMed

    Nguyen, Tu Thi-Thanh; La, Vinh The; Ta, Tung Hai

    2018-01-04

    In Global Navigation Satellite System (GNSS) receivers, residual frequency estimation methods are traditionally applied in the synchronization block to reduce the transient time from acquisition to tracking, or they are used within the frequency estimator to improve its accuracy in open-loop architectures. There are several disadvantages in the current estimation methods, including sensitivity to noise and wide search space size. This paper proposes a new residual frequency estimation method depending on differential processing. Although the complexity of the proposed method is higher than the one of traditional methods, it can lead to more accurate estimates, without increasing the size of the search space.

  11. Monte Carlo based electron treatment planning and cutout output factor calculations

    NASA Astrophysics Data System (ADS)

    Mitrou, Ellis

    Electron radiotherapy (RT) offers a number of advantages over photons. The high surface dose, combined with a rapid dose fall-off beyond the target volume presents a net increase in tumor control probability and decreases the normal tissue complication for superficial tumors. Electron treatments are normally delivered clinically without previously calculated dose distributions due to the complexity of the electron transport involved and greater error in planning accuracy. This research uses Monte Carlo (MC) methods to model clinical electron beams in order to accurately calculate electron beam dose distributions in patients as well as calculate cutout output factors, reducing the need for a clinical measurement. The present work is incorporated into a research MC calculation system: McGill Monte Carlo Treatment Planning (MMCTP) system. Measurements of PDDs, profiles and output factors in addition to 2D GAFCHROMICRTM EBT2 film measurements in heterogeneous phantoms were obtained to commission the electron beam model. The use of MC for electron TP will provide more accurate treatments and yield greater knowledge of the electron dose distribution within the patient. The calculation of output factors could invoke a clinical time saving of up to 1 hour per patient.

  12. An accurate on-site calibration system for electronic voltage transformers using a standard capacitor

    NASA Astrophysics Data System (ADS)

    Hu, Chen; Chen, Mian-zhou; Li, Hong-bin; Zhang, Zhu; Jiao, Yang; Shao, Haiming

    2018-05-01

    Ordinarily electronic voltage transformers (EVTs) are calibrated off-line and the calibration procedure requires complex switching operations, which will influence the reliability of the power grid and induce large economic losses. To overcome this problem, this paper investigates a 110 kV on-site calibration system for EVTs, including a standard channel, a calibrated channel and a PC equipped with the LabView environment. The standard channel employs a standard capacitor and an analogue integrating circuit to reconstruct the primary voltage signal. Moreover, an adaptive full-phase discrete Fourier transform (DFT) algorithm is proposed to extract electrical parameters. The algorithm involves the process of extracting the frequency of the grid, adjusting the operation points, and calculating the results using DFT. In addition, an insulated automatic lifting device is designed to realize the live connection of the standard capacitor, which is driven by a wireless remote controller. A performance test of the capacitor verifies the accurateness of the standard capacitor. A system calibration test shows that the system ratio error is less than 0.04% and the phase error is below 2‧, which meets the requirement of the 0.2 accuracy class. Finally, the developed calibration system was used in a substation, and the field test data validates the availability of the system.

  13. 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

  14. An accurate and efficient reliability-based design optimization using the second order reliability method and improved stability transformation method

    NASA Astrophysics Data System (ADS)

    Meng, Zeng; Yang, Dixiong; Zhou, Huanlin; Yu, Bo

    2018-05-01

    The first order reliability method has been extensively adopted for reliability-based design optimization (RBDO), but it shows inaccuracy in calculating the failure probability with highly nonlinear performance functions. Thus, the second order reliability method is required to evaluate the reliability accurately. However, its application for RBDO is quite challenge owing to the expensive computational cost incurred by the repeated reliability evaluation and Hessian calculation of probabilistic constraints. In this article, a new improved stability transformation method is proposed to search the most probable point efficiently, and the Hessian matrix is calculated by the symmetric rank-one update. The computational capability of the proposed method is illustrated and compared to the existing RBDO approaches through three mathematical and two engineering examples. The comparison results indicate that the proposed method is very efficient and accurate, providing an alternative tool for RBDO of engineering structures.

  15. Numerical calculations for effects of structure of skeletal muscle on frequency-dependence of its electrical admittance and impedance

    NASA Astrophysics Data System (ADS)

    Sekine, Katsuhisa; Yamada, Ayumi; Kageyama, Hitomi; Igarashi, Takahiro; Yamamoto, Nana; Asami, Koji

    2015-06-01

    Numerical calculations were carried out by the finite difference method using three-dimensional models to examine effects of the structure of skeletal muscle on the frequency-dependence of its electrical admittance Y and impedance Z in transversal and longitudinal directions. In the models, the muscle cell was represented by a rectangular solid surrounded by a smooth surface membrane, and the cells were assumed to be distributed periodically. The width of the cross section of the cell, thickness of the intercellular medium, and the relative permittivities and the conductivities of the cell interior, the intercellular medium and the surface membrane were changed. Based on the results of the calculations, reported changes in Y and Z of the muscles from 1 kHz to 1 MHz were analyzed. The analyses revealed that a decreased cell radius was reasonable to explain the Y and Z of the muscles of immature rats, rats subjected to sciatic nerve crush at chronic stage and the amyotrophic lateral sclerosis (ALS) mice. Changes in Y and Z due to the sciatic nerve crush at acute stage were attributable to the decreased cell radius, the increased space between the cells, the increased permittivity of the surface membrane and the increased conductivity of the cell interior. The changes in Z due to contraction were explained by the changes in the cell radius, and the conductivities of the cell interior and the intercellular medium. The changes in Z of meat due to aging were compared with the effects of the increase in the conductivity of the surface membrane.

  16. Identification of site frequencies from building records

    USGS Publications Warehouse

    Celebi, M.

    2003-01-01

    A simple procedure to identify site frequencies using earthquake response records from roofs and basements of buildings is presented. For this purpose, data from five different buildings are analyzed using only spectral analyses techniques. Additional data such as free-field records in close proximity to the buildings and site characterization data are also used to estimate site frequencies and thereby to provide convincing evidence and confirmation of the site frequencies inferred from the building records. Furthermore, simple code-formula is used to calculate site frequencies and compare them with the identified site frequencies from records. Results show that the simple procedure is effective in identification of site frequencies and provides relatively reliable estimates of site frequencies when compared with other methods. Therefore the simple procedure for estimating site frequencies using earthquake records can be useful in adding to the database of site frequencies. Such databases can be used to better estimate site frequencies of those sites with similar geological structures.

  17. Calculated Dynamic Characteristics of a Soft-Inplane Hingeless Rotor Helicopter

    NASA Technical Reports Server (NTRS)

    Johnson, W.

    1977-01-01

    Calculated dynamic characteristics of a representative soft-inplane hingeless rotor helicopter are presented. The flight dynamics as a function of speed and gross weight are given. The requirements for accurate analytical modelling of this helicopter are established. The influence of the horizontal tail size, the rotor precone, the blade sweep, and the blade center of gravity/aerodynamic center offset on the calculated flight dynamics and aeroelastic stability are examined. The calculations show no evidence of an air resonance stability problem with this aircraft.

  18. Vibrational multiconfiguration self-consistent field theory: implementation and test calculations.

    PubMed

    Heislbetz, Sandra; Rauhut, Guntram

    2010-03-28

    A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is presented for the accurate calculation of anharmonic vibrational spectra. As a special case of this general approach vibrational complete active space self-consistent field calculations will be discussed. The latter method shows better convergence than the general VMCSCF approach and must be considered the preferred choice within the multiconfigurational framework. Benchmark calculations are provided for a small set of test molecules.

  19. Parkinsonian rest tremor can be detected accurately based on neuronal oscillations recorded from the subthalamic nucleus.

    PubMed

    Hirschmann, J; Schoffelen, J M; Schnitzler, A; van Gerven, M A J

    2017-10-01

    To investigate the possibility of tremor detection based on deep brain activity. We re-analyzed recordings of local field potentials (LFPs) from the subthalamic nucleus in 10 PD patients (12 body sides) with spontaneously fluctuating rest tremor. Power in several frequency bands was estimated and used as input to Hidden Markov Models (HMMs) which classified short data segments as either tremor-free rest or rest tremor. HMMs were compared to direct threshold application to individual power features. Applying a threshold directly to band-limited power was insufficient for tremor detection (mean area under the curve [AUC] of receiver operating characteristic: 0.64, STD: 0.19). Multi-feature HMMs, in contrast, allowed for accurate detection (mean AUC: 0.82, STD: 0.15), using four power features obtained from a single contact pair. Within-patient training yielded better accuracy than across-patient training (0.84vs. 0.78, p=0.03), yet tremor could often be detected accurately with either approach. High frequency oscillations (>200Hz) were the best performing individual feature. LFP-based markers of tremor are robust enough to allow for accurate tremor detection in short data segments, provided that appropriate statistical models are used. LFP-based markers of tremor could be useful control signals for closed-loop deep brain stimulation. Copyright © 2017 International Federation of Clinical Neurophysiology. Published by Elsevier B.V. All rights reserved.

  20. The Development of Teaching Efficacy for Drug-Dosage Calculation Instruction: A Nursing Faculty Perspective

    ERIC Educational Resources Information Center

    Vitale, Gail A.

    2011-01-01

    The purpose of this study was to examine how nursing efficacy for drug-dosage calculation instruction is determined. Medication administration is a critical function of nurses in healthcare settings. An essential component of safe medication administration is accurate drug-dosage calculation, but instruction in drug-dosage calculation methods…

  1. A precise and accurate acupoint location obtained on the face using consistency matrix pointwise fusion method.

    PubMed

    Yanq, Xuming; Ye, Yijun; Xia, Yong; Wei, Xuanzhong; Wang, Zheyu; Ni, Hongmei; Zhu, Ying; Xu, Lingyu

    2015-02-01

    To develop a more precise and accurate method, and identified a procedure to measure whether an acupoint had been correctly located. On the face, we used an acupoint location from different acupuncture experts and obtained the most precise and accurate values of acupoint location based on the consistency information fusion algorithm, through a virtual simulation of the facial orientation coordinate system. Because of inconsistencies in each acupuncture expert's original data, the system error the general weight calculation. First, we corrected each expert of acupoint location system error itself, to obtain a rational quantification for each expert of acupuncture and moxibustion acupoint location consistent support degree, to obtain pointwise variable precision fusion results, to put every expert's acupuncture acupoint location fusion error enhanced to pointwise variable precision. Then, we more effectively used the measured characteristics of different acupuncture expert's acupoint location, to improve the measurement information utilization efficiency and acupuncture acupoint location precision and accuracy. Based on using the consistency matrix pointwise fusion method on the acupuncture experts' acupoint location values, each expert's acupoint location information could be calculated, and the most precise and accurate values of each expert's acupoint location could be obtained.

  2. Progress in calculating the potential energy surface of H3+.

    PubMed

    Adamowicz, Ludwik; Pavanello, Michele

    2012-11-13

    The most accurate electronic structure calculations are performed using wave function expansions in terms of basis functions explicitly dependent on the inter-electron distances. In our recent work, we use such basis functions to calculate a highly accurate potential energy surface (PES) for the H(3)(+) ion. The functions are explicitly correlated Gaussians, which include inter-electron distances in the exponent. Key to obtaining the high accuracy in the calculations has been the use of the analytical energy gradient determined with respect to the Gaussian exponential parameters in the minimization of the Rayleigh-Ritz variational energy functional. The effective elimination of linear dependences between the basis functions and the automatic adjustment of the positions of the Gaussian centres to the changing molecular geometry of the system are the keys to the success of the computational procedure. After adiabatic and relativistic corrections are added to the PES and with an effective accounting of the non-adiabatic effects in the calculation of the rotational/vibrational states, the experimental H(3)(+) rovibrational spectrum is reproduced at the 0.1 cm(-1) accuracy level up to 16,600 cm(-1) above the ground state.

  3. Allele-sharing models: LOD scores and accurate linkage tests.

    PubMed

    Kong, A; Cox, N J

    1997-11-01

    Starting with a test statistic for linkage analysis based on allele sharing, we propose an associated one-parameter model. Under general missing-data patterns, this model allows exact calculation of likelihood ratios and LOD scores and has been implemented by a simple modification of existing software. Most important, accurate linkage tests can be performed. Using an example, we show that some previously suggested approaches to handling less than perfectly informative data can be unacceptably conservative. Situations in which this model may not perform well are discussed, and an alternative model that requires additional computations is suggested.

  4. Allele-sharing models: LOD scores and accurate linkage tests.

    PubMed Central

    Kong, A; Cox, N J

    1997-01-01

    Starting with a test statistic for linkage analysis based on allele sharing, we propose an associated one-parameter model. Under general missing-data patterns, this model allows exact calculation of likelihood ratios and LOD scores and has been implemented by a simple modification of existing software. Most important, accurate linkage tests can be performed. Using an example, we show that some previously suggested approaches to handling less than perfectly informative data can be unacceptably conservative. Situations in which this model may not perform well are discussed, and an alternative model that requires additional computations is suggested. PMID:9345087

  5. High Frequency Electromagnetic Impedance Measurements for Characterization, Monitoring and Verification Efforts

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

    Lee, Ki Ha; Becker, Alex; Framgos, William

    1999-06-01

    Non-invasive, high-resolution imaging of the shallow subsurface is needed for delineation of buried waste, detection of unexploded ordinance, verification and monitoring of containment structures, and other environmental applications. Electromagnetic measurements at frequencies between 1 and 100 MHz are important for such applications, because the induction number of many targets is small and the ability to determine the dielectric permittivity in addition to electrical conductivity of the subsurface is possible. Earlier workers were successful in developing systems for detecting anomalous areas, but no quantifiable information was accurately determined. For high-resolution imaging, accurate measurements are necessary so the field data can bemore » mapped into the space of the subsurface parameters. We are developing a non-invasive method for accurately imaging the electrical conductivity and dielectric permittivity of the shallow subsurface using the plane wave impedance approach. Electric and magnetic sensors are being tested in a known area against theoretical predictions, thereby insuring that the data collected with the high-frequency impedance (HFI) system will support high-resolution, multi-dimensional imaging techniques.« less

  6. High-Frequency Electromagnetic Impedance Measurements for Characterization, Monitoring, and Verification Efforts

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

    Lee, Ki Ha; Becker, Alex

    2000-06-01

    Non-invasive, high-resolution imaging of the shallow subsurface is needed for delineation of buried waste, detection of unexploded ordinance, verification and monitoring of containment structures, and other environmental applications. Electromagnetic measurements at frequencies between 1 and 100 MHz are important for such applications, because the induction number of many targets is small and the ability to determine the dielectric permittivity in addition to electrical conductivity of the subsurface is possible. Earlier workers were successful in developing systems for detecting anomalous areas, but no quantifiable information was accurately determined. For high-resolution imaging, accurate measurements are necessary so the field data can bemore » mapped into the space of the subsurface parameters. We are developing a non-invasive method for accurately imaging the electrical conductivity and dielectric permittivity of the shallow subsurface using the plane wave impedance approach (Song et al., 1997). Electric and magnetic sensors are being tested in a known area against theoretical predictions, thereby insuring that the data collected with the high-frequency impedance (HFI) system will support high-resolution, multi-dimensional imaging techniques.« less

  7. High-Frequency Electromagnetic Impedance Measurements for Characterization, Monitoring and Verification Efforts

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

    Lee, Ki Ha; Becker, Alex; Tseng, Hung-Wen

    2001-06-10

    Non-invasive, high-resolution imaging of the shallow subsurface is needed for delineation of buried waste, detection of unexploded ordinance, verification and monitoring of containment structures, and other environmental applications. Electromagnetic (EM) measurements at frequencies between 1 and 100 MHz are important for such applications, because the induction number of many targets is small and the ability to determine the dielectric permittivity in addition to electrical conductivity of the subsurface is possible. Earlier workers were successful in developing systems for detecting anomalous areas, but no quantifiable information was accurately determined. For high-resolution imaging, accurate measurements are necessary so the field data canmore » be mapped into the space of the subsurface parameters. We are developing a non-invasive method for accurately mapping the electrical conductivity and dielectric permittivity of the shallow subsurface using the EM impedance approach (Frangos, 2001; Lee and Becker, 2001). Electric and magnetic sensors are being tested in a known area against theoretical predictions, thereby insuring that the data collected with the high-frequency impedance (HFI) system will support high-resolution, multi-dimensional imaging techniques.« less

  8. Recent Development on O(+) - O Collision Frequency and Ionosphere-Thermosphere Coupling

    NASA Technical Reports Server (NTRS)

    Omidvar, K.; Menard, R.

    1999-01-01

    The collision frequency between an oxygen atom and its singly charged ion controls the momentum transfer between the ionosphere and the thermosphere. There has been a long standing discrepancy, extending over a decade, between the theoretical and empirical determination of this frequency: the empirical value of this frequency exceeded the theoretical value by a factor of 1.7. Recent improvements in theory were obtained by using accurate oxygen ion-oxygen atom potential energy curves, and partial wave quantum mechanical calculations. We now have applied three independent statistical methods to the observational data, obtained at the MIT/Millstone Hill Observatory, consisting of two sets A and B. These methods give results consistent with each other, and together with the recent theoretical improvements, bring the ratio close to unity, as it should be. The three statistical methods lead to an average for the ratio of the empirical to the theoretical values equal to 0.98, with an uncertainty of +/-8%, resolving the old discrepancy between theory and observation. The Hines statistics, and the lognormal distribution statistics, both give lower and upper bounds for the Set A equal to 0.89 and 1.02, respectively. The related bounds for the Set B are 1.06 and 1.17. The average values of these bounds thus bracket the ideal value of the ratio which should be equal to unity. The main source of uncertainties are errors in the profile of the oxygen atom density, which is of the order of 11%. An alternative method to find the oxygen atom density is being suggested.

  9. A phase and frequency alignment protocol for 1H MRSI data of the prostate.

    PubMed

    Wright, Alan J; Buydens, Lutgarde M C; Heerschap, Arend

    2012-05-01

    (1)H MRSI of the prostate reveals relative metabolite levels that vary according to the presence or absence of tumour, providing a sensitive method for the identification of patients with cancer. Current interpretations of prostate data rely on quantification algorithms that fit model metabolite resonances to individual voxel spectra and calculate relative levels of metabolites, such as choline, creatine, citrate and polyamines. Statistical pattern recognition techniques can potentially improve the detection of prostate cancer, but these analyses are hampered by artefacts and sources of noise in the data, such as variations in phase and frequency of resonances. Phase and frequency variations may arise as a result of spatial field gradients or local physiological conditions affecting the frequency of resonances, in particular those of citrate. Thus, there are unique challenges in developing a peak alignment algorithm for these data. We have developed a frequency and phase correction algorithm for automatic alignment of the resonances in prostate MRSI spectra. We demonstrate, with a simulated dataset, that alignment can be achieved to a phase standard deviation of 0.095  rad and a frequency standard deviation of 0.68  Hz for the citrate resonances. Three parameters were used to assess the improvement in peak alignment in the MRSI data of five patients: the percentage of variance in all MRSI spectra explained by their first principal component; the signal-to-noise ratio of a spectrum formed by taking the median value of the entire set at each spectral point; and the mean cross-correlation between all pairs of spectra. These parameters showed a greater similarity between spectra in all five datasets and the simulated data, demonstrating improved alignment for phase and frequency in these spectra. This peak alignment program is expected to improve pattern recognition significantly, enabling accurate detection and localisation of prostate cancer with MRSI. Copyright

  10. Proposed method to calculate FRMAC intervention levels for the assessment of radiologically contaminated food and comparison of the proposed method to the U.S. FDA's method to calculate derived intervention levels

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

    Kraus, Terrence D.; Hunt, Brian D.

    This report reviews the method recommended by the U.S. Food and Drug Administration for calculating Derived Intervention Levels (DILs) and identifies potential improvements to the DIL calculation method to support more accurate ingestion pathway analyses and protective action decisions. Further, this report proposes an alternate method for use by the Federal Emergency Radiological Assessment Center (FRMAC) to calculate FRMAC Intervention Levels (FILs). The default approach of the FRMAC during an emergency response is to use the FDA recommended methods. However, FRMAC recommends implementing the FIL method because we believe it to be more technically accurate. FRMAC will only implement themore » FIL method when approved by the FDA representative on the Federal Advisory Team for Environment, Food, and Health.« less

  11. 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.

  12. Accurate, low-cost 3D-models of gullies

    NASA Astrophysics Data System (ADS)

    Onnen, Nils; Gronz, Oliver; Ries, Johannes B.; Brings, Christine

    2015-04-01

    Soil erosion is a widespread problem in arid and semi-arid areas. The most severe form is the gully erosion. They often cut into agricultural farmland and can make a certain area completely unproductive. To understand the development and processes inside and around gullies, we calculated detailed 3D-models of gullies in the Souss Valley in South Morocco. Near Taroudant, we had four study areas with five gullies different in size, volume and activity. By using a Canon HF G30 Camcorder, we made varying series of Full HD videos with 25fps. Afterwards, we used the method Structure from Motion (SfM) to create the models. To generate accurate models maintaining feasible runtimes, it is necessary to select around 1500-1700 images from the video, while the overlap of neighboring images should be at least 80%. In addition, it is very important to avoid selecting photos that are blurry or out of focus. Nearby pixels of a blurry image tend to have similar color values. That is why we used a MATLAB script to compare the derivatives of the images. The higher the sum of the derivative, the sharper an image of similar objects. MATLAB subdivides the video into image intervals. From each interval, the image with the highest sum is selected. E.g.: 20min. video at 25fps equals 30.000 single images. The program now inspects the first 20 images, saves the sharpest and moves on to the next 20 images etc. Using this algorithm, we selected 1500 images for our modeling. With VisualSFM, we calculated features and the matches between all images and produced a point cloud. Then, MeshLab has been used to build a surface out of it using the Poisson surface reconstruction approach. Afterwards we are able to calculate the size and the volume of the gullies. It is also possible to determine soil erosion rates, if we compare the data with old recordings. The final step would be the combination of the terrestrial data with the data from our aerial photography. So far, the method works well and we

  13. Calculation of gas turbine characteristic

    NASA Astrophysics Data System (ADS)

    Mamaev, B. I.; Murashko, V. L.

    2016-04-01

    The reasons and regularities of vapor flow and turbine parameter variation depending on the total pressure drop rate π* and rotor rotation frequency n are studied, as exemplified by a two-stage compressor turbine of a power-generating gas turbine installation. The turbine characteristic is calculated in a wide range of mode parameters using the method in which analytical dependences provide high accuracy for the calculated flow output angle and different types of gas dynamic losses are determined with account of the influence of blade row geometry, blade surface roughness, angles, compressibility, Reynolds number, and flow turbulence. The method provides satisfactory agreement of results of calculation and turbine testing. In the design mode, the operation conditions for the blade rows are favorable, the flow output velocities are close to the optimal ones, the angles of incidence are small, and the flow "choking" modes (with respect to consumption) in the rows are absent. High performance and a nearly axial flow behind the turbine are obtained. Reduction of the rotor rotation frequency and variation of the pressure drop change the flow parameters, the parameters of the stages and the turbine, as well as the form of the characteristic. In particular, for decreased n, nonmonotonic variation of the second stage reactivity with increasing π* is observed. It is demonstrated that the turbine characteristic is mainly determined by the influence of the angles of incidence and the velocity at the output of the rows on the losses and the flow output angle. The account of the growing flow output angle due to the positive angle of incidence for decreased rotation frequencies results in a considerable change of the characteristic: poorer performance, redistribution of the pressure drop at the stages, and change of reactivities, growth of the turbine capacity, and change of the angle and flow velocity behind the turbine.

  14. Comment on "Comparative study of ab initio nonradiative recombination rate calculations under different formalisms"

    NASA Astrophysics Data System (ADS)

    Wickramaratne, Darshana; Shen, Jimmy-Xuan; Alkauskas, Audrius; Van de Walle, Chris G.

    2018-02-01

    In a recent article [Phys. Rev. B 91, 205315 (2015), 10.1103/PhysRevB.91.205315] Shi, Xu, and Wang presented a comparison of several formalisms to calculate nonradiative recombination rates and concluded the "one-dimensional (1D) quantum formula" that was used by Alkauskas et al. [Phys. Rev. B 90, 075202 (2014), 10.1103/PhysRevB.90.075202] is insufficient to accurately describe nonradiative capture rates. Our analysis of the results of Shi, Xu, and Wang indicates that their conclusions about the 1D quantum formula are unfounded and stem from an error in their calculations. Our own calculations demonstrate that the 1D quantum formula approach yields reliable and accurate results for nonradiative recombination rates.

  15. On Sagnac frequency splitting in a solid-state ring Raman laser.

    PubMed

    Liang, Wei; Savchenkov, Anatoliy; Ilchenko, Vladimir; Griffith, Robert; De Cuir, Edwin; Kim, Steven; Matsko, Andrey; Maleki, Lute

    2017-11-15

    We report on an accurate measurement of the frequency splitting of an optical rotating ring microcavity made out of calcium fluoride. By measuring the frequencies of the clockwise and counter-clockwise coherent Raman emissions confined in the cavity modes, we show that the frequency splitting is inversely proportional to the refractive index of the cavity host material. The measurement has an accuracy of 1% and unambiguously confirms the classical theoretical prediction based on special theory of relativity. This Letter also demonstrates the usefulness of the ring Raman microlaser for rotation measurements.

  16. Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia

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

    Mohandas, P.; Shivaglal, M.C.; Chandrasekhar, J.

    Ab initio molecular orbital (MO) calculations with the 3-21G and 6-31G basis sets are carried out on a series of complexes of NH{sub 3} with Li{sup +}, C{triple_bond}N{sup -}, LiCN, and its isomer LiNC. The BSSE-corrected interaction energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies are evaluated for 15 species. Complexes with trifurcated (C{sub 3v}) structures are calculated to be saddle points on the potential energy surfaces and have one imaginary frequency each. Calculated energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies of the various species considered are discussed in terms of the nature of associationmore » of LiCN with ammonia. The vibrational frequencies of the relevant complexed species are compared with the experimental frequencies reported earlier for solutions of lithium cyanide in liquid ammonia. 40 refs., 1 fig., 4 tabs.« less

  17. Reverse-time migration for subsurface imaging using single- and multi- frequency components

    NASA Astrophysics Data System (ADS)

    Ha, J.; Kim, Y.; Kim, S.; Chung, W.; Shin, S.; Lee, D.

    2017-12-01

    Reverse-time migration is a seismic data processing method for obtaining accurate subsurface structure images from seismic data. This method has been applied to obtain more precise complex geological structure information, including steep dips, by considering wave propagation characteristics based on two-way traveltime. Recently, various studies have reported the characteristics of acquired datasets from different types of media. In particular, because real subsurface media is comprised of various types of structures, seismic data represent various responses. Among them, frequency characteristics can be used as an important indicator for analyzing wave propagation in subsurface structures. All frequency components are utilized in conventional reverse-time migration, but analyzing each component is required because they contain inherent seismic response characteristics. In this study, we propose a reverse-time migration method that utilizes single- and multi- frequency components for analyzing subsurface imaging. We performed a spectral decomposition to utilize the characteristics of non-stationary seismic data. We propose two types of imaging conditions, in which decomposed signals are applied in complex and envelope traces. The SEG/EAGE Overthrust model was used to demonstrate the proposed method, and the 1st derivative Gaussian function with a 10 Hz cutoff was used as the source signature. The results were more accurate and stable when relatively lower frequency components in the effective frequency range were used. By combining the gradient obtained from various frequency components, we confirmed that the results are clearer than the conventional method using all frequency components. Also, further study is required to effectively combine the multi-frequency components.

  18. Practical applications of internal dose calculations

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

    Carbaugh, E.H.

    1994-06-01

    Accurate estimates of intake magnitude and internal dose are the goal for any assessment of an actual intake of radioactivity. When only one datum is available on which to base estimates, the choices for internal dose assessment become straight-forward: apply the appropriate retention or excretion function, calculate the intake, and calculate the dose. The difficulty comes when multiple data and different types of data become available. Then practical decisions must be made on how to interpret conflicting data, or how to adjust the assumptions and techniques underlying internal dose assessments to give results consistent with the data. This article describesmore » nine types of adjustments which can be incorporated into calculations of intake and internal dose, and then offers several practical insights to dealing with some real-world internal dose puzzles.« less

  19. Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.

    PubMed

    Fu, Bina; Shan, Xiao; Zhang, Dong H; Clary, David C

    2017-12-11

    This review surveys quantum scattering calculations on chemical reactions of polyatomic molecules in the gas phase published in the last ten years. These calculations are useful because they provide highly accurate information on the dynamics of chemical reactions which can be compared in detail with experimental results. They also serve as quantum mechanical benchmarks for testing approximate theories which can more readily be applied to more complicated reactions. This review includes theories for calculating quantities such as rate constants which have many important scientific applications.

  20. Low-frequency Raman scattering in a Xe hydrate.

    PubMed

    Adichtchev, S V; Belosludov, V R; Ildyakov, A V; Malinovsky, V K; Manakov, A Yu; Subbotin, O S; Surovtsev, N V

    2013-09-12

    The physics of gas hydrates are rich in interesting phenomena such as anomalies for thermal conductivity, self-preservation effects for decomposition, and others. Some of these phenomena are presumably attributed to the resonance interaction of the rattling motions of guest molecules or atoms with the lattice modes. This can be expected to induce some specific features in the low-frequency (THz) vibrational response. Here we present results for low-frequency Raman scattering in a Xe hydrate, supported by numerical calculations of vibrational density of states. A number of narrow lines, located in the range from 18 to 90 cm(-1), were found in the Raman spectrum. Numerical calculations confirm that these lines correspond to resonance modes of the Xe hydrate. Also, low-frequency Raman scattering was studied during gas hydrate decomposition, and two scenarios were observed. The first one is the direct decomposition of the Xe hydrate to water and gas. The second one is the hydrate decomposition to ice and gas with subsequent melting of ice. In the latter case, a transient low-frequency Raman band is observed, which is associated with low-frequency bands (e.g., boson peak) of disordered solids.