Accurate density-functional calculations on large systems: Fullerenes and magnetic clusters

International Nuclear Information System (INIS)

Dunlap, B.I.

1996-01-01

Efforts to accurately compute all-electron density-functional energies for large molecules and clusters using Gaussian basis sets will be reviewed. The foundation of this effort, variational fitting, will be described and followed by three applications of the method. The first application concerns fullerenes. When first discovered, C 60 is quite unstable relative to the higher fullerenes. In addition, to raising questions about the relative abundance of the various fullerenes, this work conflicted with the then state-of-the art density-funcitonal calculations on crystalline graphite. Now high accuracy molecular and band structure calculations are in fairly good agreement. Second, we have used these methods to design transition metal clusters having the highest magnetic moment by maximizing the symmetry-required degeneracy of the one-electron orbitals. Most recently, we have developed accurate, variational generalized-gradient approximation (GGA) forces for use in geometry optimization of clusters and in molecular-dynamics simulations of friction. The GGA optimized geometries of a number of large clusters will be given

Calculation of mechanical vibration frequencies of stiffened superconducting cavities

International Nuclear Information System (INIS)

Black, S.J.; Spalek, G.

1992-01-01

We calculated the frequencies of transverse and longitudinal mechanical-vibration modes of the HEPL- modified, CERN/DESY four-cell superconducting cavity, using finite-element techniques. We compared the results of these calculations, including the stiffening of the cavity with rods, with mode frequencies measured at HEPL. The correlation between data was significant. The same techniques were also used to design and optimize the stiffening scheme for the seven-cell 805-MHz superconducting cavity being developed at Los Alamos. In this report, we describe the final stiffening scheme and the results of our calculations

Frequency Calculation For Loss Coolant Accident In The Nuclear Reactor

International Nuclear Information System (INIS)

Sony, DT

1996-01-01

LOCA as initiating event is engineering judgement, because it is rare condition. So, to determine LOCA frequency used be probability and statistic method. By probability and statistic method was estimated from size, weld, age, learning curve and quality, etc. it has been calculated for LOCA frequency in the simplified piping system model, especially estimates from size and weld factors. From calculation, LOCA frequency is 9,82.10 - 6/year

Calculation of mechanical vibration frequencies of stiffened superconducting cavities

International Nuclear Information System (INIS)

Black, S.J.; Spalek, G.

1992-01-01

We calculated the frequencies of transverse and longitudinal mechanical-vibration modes of the HEPL-modified, CERN/DESY four-cell superconducting cavity, using finite-element techniques. We compared the results of these calculations, including the stiffening of the cavity with rods, with mode frequencies measured at HEPL. The correlation between data was significant. The same techniques were also used to design and optimize the stiffening scheme for the seven-cell 805-MHz superconducting cavity being developed at Los Alamos. In this report, we describe the final stiffening scheme and the results of our calculations. (Author) 6 figs., 5 tabs., 4 refs

Using frequency equivalency in stability calculations

Energy Technology Data Exchange (ETDEWEB)

Gruzdev, I.A.; Temirbulatov, R.A.; Tereshko, L.A.

1981-01-01

A methodology for calculating oscillatory instability that involves using frequency equivalency is employed in carrying out the following proceedures: dividing an electric power system into subgroups; determining the adjustments to the automatic excitation control in each subsystem; simplifying the mathematical definition of the separate subsystems by using frequency equivalency; gradually re-tuning the automatic excitation control in the separate subsystems to account for neighboring subsystems by using their equivalent frequency characteristics. The methodology is to be used with a computer program to determine the gain in the stabilization channels of the automatic excitation control unit in which static stability of the entire aggregate of normal and post-breakdown conditions acceptable damping of transient processes are provided. The possibility of reducing the equation series to apply to chosen regions of the existing range of frequencies is demonstrated. The use of the methodology is illustrated in a sample study on stability in a Siberian unified power system.

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

Science.gov (United States)

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.

Accurate quasiparticle calculation of x-ray photoelectron spectra of solids

Science.gov (United States)

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.

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

Science.gov (United States)

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

Accurate calculations of bound rovibrational states for argon trimer

Energy Technology Data Exchange (ETDEWEB)

Brandon, Drew; Poirier, Bill [Department of Chemistry and Biochemistry, and Department of Physics, Texas Tech University, Box 41061, Lubbock, Texas 79409-1061 (United States)

2014-07-21

This work presents a comprehensive quantum dynamics calculation of the bound rovibrational eigenstates of argon trimer (Ar{sub 3}), using the ScalIT suite of parallel codes. The Ar{sub 3} rovibrational energy levels are computed to a very high level of accuracy (10{sup −3} cm{sup −1} or better), and up to the highest rotational and vibrational excitations for which bound states exist. For many of these rovibrational states, wavefunctions are also computed. Rare gas clusters such as Ar{sub 3} are interesting because the interatomic interactions manifest through long-range van der Waals forces, rather than through covalent chemical bonding. As a consequence, they exhibit strong Coriolis coupling between the rotational and vibrational degrees of freedom, as well as highly delocalized states, all of which renders accurate quantum dynamical calculation difficult. Moreover, with its (comparatively) deep potential well and heavy masses, Ar{sub 3} is an especially challenging rare gas trimer case. There are a great many rovibrational eigenstates to compute, and a very high density of states. Consequently, very few previous rovibrational state calculations for Ar{sub 3} may be found in the current literature—and only for the lowest-lying rotational excitations.

An efficient and accurate method for calculating nonlinear diffraction beam fields

Energy Technology Data Exchange (ETDEWEB)

Jeong, Hyun Jo; Cho, Sung Jong; Nam, Ki Woong; Lee, Jang Hyun [Division of Mechanical and Automotive Engineering, Wonkwang University, Iksan (Korea, Republic of)

2016-04-15

This study develops an efficient and accurate method for calculating nonlinear diffraction beam fields propagating in fluids or solids. The Westervelt equation and quasilinear theory, from which the integral solutions for the fundamental and second harmonics can be obtained, are first considered. A computationally efficient method is then developed using a multi-Gaussian beam (MGB) model that easily separates the diffraction effects from the plane wave solution. The MGB models provide accurate beam fields when compared with the integral solutions for a number of transmitter-receiver geometries. These models can also serve as fast, powerful modeling tools for many nonlinear acoustics applications, especially in making diffraction corrections for the nonlinearity parameter determination, because of their computational efficiency and accuracy.

Sensitivity of trajectory calculations to the temporal frequency of wind data

Science.gov (United States)

Doty, Kevin G.; Perkey, Donald J.

1993-01-01

A mesoscale primitive equation model is used to create a 36-h simulation of the three-dimensional wind field of an intense maritime extratropical cyclone. The control experiment uses the simulated wind field every 15 min in a trajectory model to calculate back trajectories from various horizontal and vertical positions of interest relative to synoptic features of the storm. The latter trajectories are compared to trajectories that were calculated with the simulated wind data degraded in time to 30 min, 1 h, 3 h, 6h, and 12 h. Various error statistics reveal significant deterioration in trajectory accuracy between trajectories calculated with 1- and 3-h data frequencies. Trajectories calculated with 15-min, 30-min, and 1-h data frequencies yielded similar results, while trajectories calculated with data time frequencies 3 h and greater yielded results with unacceptably large errors.

Accurate Calculation of Fringe Fields in the LHC Main Dipoles

CERN Document Server

Kurz, S; Siegel, N

2000-01-01

The ROXIE program developed at CERN for the design and optimization of the superconducting LHC magnets has been recently extended in a collaboration with the University of Stuttgart, Germany, with a field computation method based on the coupling between the boundary element (BEM) and the finite element (FEM) technique. This avoids the meshing of the coils and the air regions, and avoids the artificial far field boundary conditions. The method is therefore specially suited for the accurate calculation of fields in the superconducting magnets in which the field is dominated by the coil. We will present the fringe field calculations in both 2d and 3d geometries to evaluate the effect of connections and the cryostat on the field quality and the flux density to which auxiliary bus-bars are exposed.

Improved Patient Size Estimates for Accurate Dose Calculations in Abdomen Computed Tomography

Energy Technology Data Exchange (ETDEWEB)

Lee, Chang-Lae [Yonsei University, Wonju (Korea, Republic of)

2017-07-15

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.

An Effective Method to Accurately Calculate the Phase Space Factors for β"-β"- Decay

International Nuclear Information System (INIS)

Horoi, Mihai; Neacsu, Andrei

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. 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.

Fast and accurate calculation of the properties of water and steam for simulation

International Nuclear Information System (INIS)

Szegi, Zs.; Gacs, A.

1990-01-01

A basic principle simulator was developed at the CRIP, Budapest, for real time simulation of the transients of WWER-440 type nuclear power plants. Its integral part is the fast and accurate calculation of the thermodynamic properties of water and steam. To eliminate successive approximations, the model system of the secondary coolant circuit requires binary forms which are known as inverse functions, countinuous when crossing the saturation line, accurate and coherent for all argument combinations. A solution which reduces the computer memory and execution time demand is reported. (author) 36 refs.; 5 figs.; 3 tabs

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

Science.gov (United States)

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.

Direct Calculation of Permeability by High-Accurate Finite Difference and Numerical Integration Methods

KAUST Repository

Wang, Yi

2016-07-21

Velocity of fluid flow in underground porous media is 6~12 orders of magnitudes lower than that in pipelines. If numerical errors are not carefully controlled in this kind of simulations, high distortion of the final results may occur [1-4]. To fit the high accuracy demands of fluid flow simulations in porous media, traditional finite difference methods and numerical integration methods are discussed and corresponding high-accurate methods are developed. When applied to the direct calculation of full-tensor permeability for underground flow, the high-accurate finite difference method is confirmed to have numerical error as low as 10-5% while the high-accurate numerical integration method has numerical error around 0%. Thus, the approach combining the high-accurate finite difference and numerical integration methods is a reliable way to efficiently determine the characteristics of general full-tensor permeability such as maximum and minimum permeability components, principal direction and anisotropic ratio. Copyright © Global-Science Press 2016.

Procedures of grasp92 code to calculate accurate Dirac-Coulomb energy for the ground sate of helium atom

International Nuclear Information System (INIS)

Utsumi, Takayuki; Sasaki, Akira

2000-02-01

The procedures of grasp92 code to calculate accurate (relative error nearly equal 10 -7 ) eigenvalue for the ground sate of helium atom of the Dirac-Coulomb Hamiltonian are presented. The grasp92 code, based on the multi-configuration Dirac-Fock method, is widely used to calculate the atomic properties. However, the main part of the accurate calculations, extended optimal level calculation (EOL), suffer frequently numerical instabilities due to the lack of the confident procedures. The purpose of this report is to illustrate the guideline for stable EOL calculations by calculating the most fundamental atomic system, i.e. the ground sate of helium atom ls 2 1 S 2 . This procedure could be extended for the high-precise eigenfunction calculation of more complex atomic systems, for example highly ionized atoms and high-Z atoms. (author)

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

Science.gov (United States)

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

Accurate reactivity void coefficient calculation for the fast spectrum reactor FBR-IME

Energy Technology Data Exchange (ETDEWEB)

Lima, Fabiano P.C.; Vellozo, Sergio de O.; Velozo, Marta J., E-mail: fabianopetruceli@outlook.com, E-mail: vellozo@cbpf.br, E-mail: martajann@gmail.com [Instituto Militar de Engenharia (IME), Rio de Janeiro, RJ (Brazil). Secao de Engenharia Militar

2017-07-01

This paper aims to present an accurate calculation of the void reactivity coefficient for the FBR-IME, a fast spectrum reactor in development at the Engineering Military Institute (IME). The main design peculiarity lies in using mixed oxide [MOX - PuO{sub 2} + U(natural uranium)O{sub 2}] as fuel core. For this task, SCALE system was used to calculate the reactivity for several voids distributions generated by bubbles in the sodium beyond its boiling point. The results show that although the void reactivity coefficient is positive and location dependent, they are offset by other feedback effects, resulting in a negative overall coefficient. (author)

Calculation of accurate small angle X-ray scattering curves from coarse-grained protein models

Directory of Open Access Journals (Sweden)

Stovgaard Kasper

2010-08-01

Full Text Available Abstract Background Genome sequencing projects have expanded the gap between the amount of known protein sequences and structures. The limitations of current high resolution structure determination methods make it unlikely that this gap will disappear in the near future. Small angle X-ray scattering (SAXS is an established low resolution method for routinely determining the structure of proteins in solution. The purpose of this study is to develop a method for the efficient calculation of accurate SAXS curves from coarse-grained protein models. Such a method can for example be used to construct a likelihood function, which is paramount for structure determination based on statistical inference. Results We present a method for the efficient calculation of accurate SAXS curves based on the Debye formula and a set of scattering form factors for dummy atom representations of amino acids. Such a method avoids the computationally costly iteration over all atoms. We estimated the form factors using generated data from a set of high quality protein structures. No ad hoc scaling or correction factors are applied in the calculation of the curves. Two coarse-grained representations of protein structure were investigated; two scattering bodies per amino acid led to significantly better results than a single scattering body. Conclusion We show that the obtained point estimates allow the calculation of accurate SAXS curves from coarse-grained protein models. The resulting curves are on par with the current state-of-the-art program CRYSOL, which requires full atomic detail. Our method was also comparable to CRYSOL in recognizing native structures among native-like decoys. As a proof-of-concept, we combined the coarse-grained Debye calculation with a previously described probabilistic model of protein structure, TorusDBN. This resulted in a significant improvement in the decoy recognition performance. In conclusion, the presented method shows great promise for

Method to Calculate Accurate Top Event Probability in a Seismic PSA

Energy Technology Data Exchange (ETDEWEB)

Jung, Woo Sik [Sejong Univ., Seoul (Korea, Republic of)

2014-05-15

ACUBE(Advanced Cutset Upper Bound Estimator) calculates the top event probability and importance measures from cutsets by dividing cutsets into major and minor groups depending on the cutset probability, where the cutsets that have higher cutset probability are included in the major group and the others in minor cutsets, converting major cutsets into a Binary Decision Diagram (BDD). By applying the ACUBE algorithm to the seismic PSA cutsets, the accuracy of a top event probability and importance measures can be significantly improved. ACUBE works by dividing the cutsets into two groups (higher and lower cutset probability groups), calculating the top event probability and importance measures in each group, and combining the two results from the two groups. Here, ACUBE calculates the top event probability and importance measures of the higher cutset probability group exactly. On the other hand, ACUBE calculates these measures of the lower cutset probability group with an approximation such as MCUB. The ACUBE algorithm is useful for decreasing the conservatism that is caused by approximating the top event probability and importance measure calculations with given cutsets. By applying the ACUBE algorithm to the seismic PSA cutsets, the accuracy of a top event probability and importance measures can be significantly improved. This study shows that careful attention should be paid and an appropriate method be provided in order to avoid the significant overestimation of the top event probability calculation. Due to the strength of ACUBE that is explained in this study, the ACUBE became a vital tool for calculating more accurate CDF of the seismic PSA cutsets than the conventional probability calculation method.

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

Science.gov (United States)

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

Modeling Site Heterogeneity with Posterior Mean Site Frequency Profiles Accelerates Accurate Phylogenomic Estimation.

Science.gov (United States)

Wang, Huai-Chun; Minh, Bui Quang; Susko, Edward; Roger, Andrew J

2018-03-01

Proteins have distinct structural and functional constraints at different sites that lead to site-specific preferences for particular amino acid residues as the sequences evolve. Heterogeneity in the amino acid substitution process between sites is not modeled by commonly used empirical amino acid exchange matrices. Such model misspecification can lead to artefacts in phylogenetic estimation such as long-branch attraction. Although sophisticated site-heterogeneous mixture models have been developed to address this problem in both Bayesian and maximum likelihood (ML) frameworks, their formidable computational time and memory usage severely limits their use in large phylogenomic analyses. Here we propose a posterior mean site frequency (PMSF) method as a rapid and efficient approximation to full empirical profile mixture models for ML analysis. The PMSF approach assigns a conditional mean amino acid frequency profile to each site calculated based on a mixture model fitted to the data using a preliminary guide tree. These PMSF profiles can then be used for in-depth tree-searching in place of the full mixture model. Compared with widely used empirical mixture models with $k$ classes, our implementation of PMSF in IQ-TREE (http://www.iqtree.org) speeds up the computation by approximately $k$/1.5-fold and requires a small fraction of the RAM. Furthermore, this speedup allows, for the first time, full nonparametric bootstrap analyses to be conducted under complex site-heterogeneous models on large concatenated data matrices. Our simulations and empirical data analyses demonstrate that PMSF can effectively ameliorate long-branch attraction artefacts. In some empirical and simulation settings PMSF provided more accurate estimates of phylogenies than the mixture models from which they derive.

Variational calculation of the limit cycle and its frequency in a two-neuron model with delay

International Nuclear Information System (INIS)

Brandt, Sebastian F.; Wessel, Ralf; Pelster, Axel

2006-01-01

We consider a model system of two coupled Hopfield neurons, which is described by delay differential equations taking into account the finite signal propagation and processing times. When the delay exceeds a critical value, a limit cycle emerges via a supercritical Hopf bifurcation. First, we calculate its frequency and trajectory perturbatively by applying the Poincare-Lindstedt method. Then, the perturbation series are resummed by means of the Shohat expansion in good agreement with numerical values. However, with increasing delay, the accuracy of the results from the Shohat expansion worsens. We thus apply variational perturbation theory (VPT) to the perturbation expansions to obtain more accurate results, which moreover hold even in the limit of large delays

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

Science.gov (United States)

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

ACCURATELY CALCULATING THE SOLAR ORIENTATION OF THE TIANGONG-2 ULTRAVIOLET FORWARD SPECTROMETER

Directory of Open Access Journals (Sweden)

Z. Liu

2018-04-01

Full Text Available 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.

Small arteries can be accurately studied in vivo, using high frequency ultrasound

DEFF Research Database (Denmark)

Nielsen, T H; Iversen, Helle Klingenberg; Tfelt-Hansen, P

1993-01-01

We have validated measurements of diameters of the superficial temporal artery and other small arteries in man with a newly developed 20 MHz ultrasound scanner with A, B and M-mode imaging. The diameter of a reference object was 1.202 mm vs. 1.205 mm as measured by stereomicroscopy (nonsignifican......-gauge plethysmography (nonsignificant). Pulsations were 4.6% in the radial artery. We conclude that high frequency ultrasound provides an accurate and reproducible measure of the diameter of small and medium sized human arteries in vivo....

Calculation of accurate albedo boundary conditions for three-dimensional nodal diffusion codes by the method of characteristics

International Nuclear Information System (INIS)

Petkov, Petko T.

2000-01-01

Most of the few-group three-dimensional nodal diffusion codes used for neutronics calculations of the WWER reactors use albedo type boundary conditions on the core-reflector boundary. The conventional albedo are group-to-group reflection probabilities, defined on each outer node face. The method of characteristics is used to calculate accurate albedo by the following procedure. A many-group two-dimensional heterogeneous core-reflector problem, including a sufficient part of the core and detailed description of the adjacent reflector, is solved first. From this solution the angular flux on the core-reflector boundary is calculated in all groups for all traced neutron directions. Accurate boundary conditions can be calculated for the radial, top and bottom reflectors as well as for the absorber part of the WWER-440 reactor control assemblies. The algorithm can be used to estimate also albedo, coupling outer node faces on the radial reflector in the axial direction. Numerical results for the WWER-440 reactor are presented. (Authors)

A more accurate scheme for calculating Earth's skin temperature

Science.gov (United States)

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.

Accurate Frequency Estimation Based On Three-Parameter Sine-Fitting With Three FFT Samples

Directory of Open Access Journals (Sweden)

Liu Xin

2015-09-01

Full Text Available This paper presents a simple DFT-based golden section searching algorithm (DGSSA for the single tone frequency estimation. Because of truncation and discreteness in signal samples, Fast Fourier Transform (FFT and Discrete Fourier Transform (DFT are inevitable to cause the spectrum leakage and fence effect which lead to a low estimation accuracy. This method can improve the estimation accuracy under conditions of a low signal-to-noise ratio (SNR and a low resolution. This method firstly uses three FFT samples to determine the frequency searching scope, then – besides the frequency – the estimated values of amplitude, phase and dc component are obtained by minimizing the least square (LS fitting error of three-parameter sine fitting. By setting reasonable stop conditions or the number of iterations, the accurate frequency estimation can be realized. The accuracy of this method, when applied to observed single-tone sinusoid samples corrupted by white Gaussian noise, is investigated by different methods with respect to the unbiased Cramer-Rao Low Bound (CRLB. The simulation results show that the root mean square error (RMSE of the frequency estimation curve is consistent with the tendency of CRLB as SNR increases, even in the case of a small number of samples. The average RMSE of the frequency estimation is less than 1.5 times the CRLB with SNR = 20 dB and N = 512.

Highly Accurate Calculations of the Phase Diagram of Cold Lithium

Science.gov (United States)

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.

Accurate deuterium spectroscopy for fundamental studies

Science.gov (United States)

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.

Analytical and numerical calculations of resistive wall impedances for thin beam pipe structures at low frequencies

Energy Technology Data Exchange (ETDEWEB)

Niedermayer, U., E-mail: u.niedermayer@gsi.de [Technische Universitaet Darmstadt, Institut fuer Theorie Elektromagnetischer Felder, Schlossgartenstrasse 8, 64289 Darmstadt (Germany); Boine-Frankenheim, O. [Technische Universitaet Darmstadt, Institut fuer Theorie Elektromagnetischer Felder, Schlossgartenstrasse 8, 64289 Darmstadt (Germany)

2012-09-21

The resistive wall impedance is one of the main sources for beam instabilities in synchrotrons and storage rings. The fast ramped SIS18 synchrotron at GSI and the projected SIS100 synchrotron for FAIR both employ thin (0.3 mm) stainless steel beam pipes in order to reduce eddy current effects. The lowest betatron sidebands are at about 100 kHz, which demands accurate impedance predictions in the low frequency (LF) range where the beam pipe and possibly also the structures behind the pipe are the dominating impedance sources. The longitudinal and transverse resistive wall impedances of a circular multi-layer pipe are calculated analytically using the field matching technique. We compare the impedances obtained from a radial wave model, which corresponds to the setup used in bench measurements, with the axial wave model, which corresponds to an actual beam moving with relativistic velocity. For thin beam pipes the induced wall current and the corresponding shielding properties of the pipe are important. In both models the wall current is obtained analytically. The characteristic frequencies for the onset of the wall current are calculated from equivalent lumped element circuits corresponding to the radial model. For more complex structures, like the SIS100 beam pipe, we use a numerical method, in which the impedance is obtained from the total power loss. The method is validated by the analytic expressions for circular beam pipes.

Joint accurate time and stable frequency distribution infrastructure sharing fiber footprint with research network

Czech Academy of Sciences Publication Activity Database

Vojtěch, J.; Šlapák, M.; Škoda, P.; Radil, J.; Havliš, O.; Altmann, M.; Münster, P.; Velč, R.; Kundrát, J.; Altmannová, L.; Vohnout, R.; Horváth, T.; Hůla, M.; Smotlacha, V.; Čížek, Martin; Pravdová, Lenka; Řeřucha, Šimon; Hrabina, Jan; Číp, Ondřej

2017-01-01

Roč. 56, č. 2 (2017), s. 1-7, č. článku 027101. ISSN 0091-3286 R&D Projects: GA ČR GB14-36681G Institutional support: RVO:68081731 Keywords : accurate time * stable frequency * wavelength division multiplexing * bidirectional reciprocal path * Sagnac effect Subject RIV: BH - Optics, Masers, Lasers OBOR OECD: Optics (including laser optics and quantum optics) Impact factor: 1.082, year: 2016

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

Energy Technology Data Exchange (ETDEWEB)

Cazzoli, Gabriele; Lattanzi, Valerio; Puzzarini, Cristina [Dipartimento di Chimica “Giacomo Ciamician”, Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy); Alonso, José Luis [Grupo de Espectroscopía Molecular (GEM), Unidad Asociada CSIC, Edificio Quifima, Laboratorios de Espectroscopia y Bioespectroscopia, Parque Científico UVa, Universidad de Valladolid, E-47005 Valladolid (Spain); Gauss, Jürgen, E-mail: cristina.puzzarini@unibo.it [Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz (Germany)

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 hf splittings in astronomical spectra has been discussed.

Optimization of extracranial stereotactic radiation therapy of small lung lesions using accurate dose calculation algorithms

International Nuclear Information System (INIS)

Dobler, Barbara; Walter, Cornelia; Knopf, Antje; Fabri, Daniella; Loeschel, Rainer; Polednik, Martin; Schneider, Frank; Wenz, Frederik; Lohr, Frank

2006-01-01

The aim of this study was to compare and to validate different dose calculation algorithms for the use in radiation therapy of small lung lesions and to optimize the treatment planning using accurate dose calculation algorithms. A 9-field conformal treatment plan was generated on an inhomogeneous phantom with lung mimics and a soft tissue equivalent insert, mimicking a lung tumor. The dose distribution was calculated with the Pencil Beam and Collapsed Cone algorithms implemented in Masterplan (Nucletron) and the Monte Carlo system XVMC and validated using Gafchromic EBT films. Differences in dose distribution were evaluated. The plans were then optimized by adding segments to the outer shell of the target in order to increase the dose near the interface to the lung. The Pencil Beam algorithm overestimated the dose by up to 15% compared to the measurements. Collapsed Cone and Monte Carlo predicted the dose more accurately with a maximum difference of -8% and -3% respectively compared to the film. Plan optimization by adding small segments to the peripheral parts of the target, creating a 2-step fluence modulation, allowed to increase target coverage and homogeneity as compared to the uncorrected 9 field plan. The use of forward 2-step fluence modulation in radiotherapy of small lung lesions allows the improvement of tumor coverage and dose homogeneity as compared to non-modulated treatment plans and may thus help to increase the local tumor control probability. While the Collapsed Cone algorithm is closer to measurements than the Pencil Beam algorithm, both algorithms are limited at tissue/lung interfaces, leaving Monte-Carlo the most accurate algorithm for dose prediction

A new method for calculation of low-frequency coupling impedance

International Nuclear Information System (INIS)

Kurennoy, S.S.; Stupakov, G.V.

1993-05-01

In high-energy proton accelerators and storage rings the bunch length is typically at least a few times larger than the radius of the vacuum chamber. For example, the SSC will have an rms bunch length above 6 cm and a beam-pipe radius below 2 cm. The main concern for beam stability in such a machine is the low-frequency impedance, i.e., the coupling impedance at frequencies wen below the cut-off frequency of the vacuum chamber. In the present paper we develop a new analytical approach for calculation of the low-frequency impedance of axisymmetric structures that allows us to give quick and reliable estimates of contributions to the impedance from various chamber discontinuities. Simple formulae for the longitudinal impedance of some typical discontinuities are obtained

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

Science.gov (United States)

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.

A new model for the accurate calculation of natural gas viscosity

Directory of Open Access Journals (Sweden)

Xiaohong Yang

2017-03-01

Full Text Available Viscosity of natural gas is a basic and important parameter, of theoretical and practical significance in the domain of natural gas recovery, transmission and processing. In order to obtain the accurate viscosity data efficiently at a low cost, a new model and its corresponding functional relation are derived on the basis of the relationship among viscosity, temperature and density derived from the kinetic theory of gases. After the model parameters were optimized using a lot of experimental data, the diagram showing the variation of viscosity along with temperature and density is prepared, showing that: ① the gas viscosity increases with the increase of density as well as the increase of temperature in the low density region; ② the gas viscosity increases with the decrease of temperature in high density region. With this new model, the viscosity of 9 natural gas samples was calculated precisely. The average relative deviation between these calculated values and 1539 experimental data measured at 250–450 K and 0.10–140.0 MPa is less than 1.9%. Compared with the 793 experimental data with a measurement error less than 0.5%, the maximum relative deviation is less than 0.98%. It is concluded that this new model is more advantageous than the previous 8 models in terms of simplicity, accuracy, fast calculation, and direct applicability to the CO2 bearing gas samples.

Raman Frequencies Calculated at Various Pressures in Phase I of Benzene

Energy Technology Data Exchange (ETDEWEB)

Tari, Ozlem; Yurtseven, Hamit [Istanbul Arel Univ., Ankara (Turkmenistan)

2013-04-15

We calculate in this study the pressure dependence of the frequencies for the Raman modes of A (A{sub g}), B (A{sub g}, B{sub 2g}) and C (B{sub 1g}, B{sub 3g}) at constant temperatures of 274 and 294K (room temperature) for the solid phase I of benzene. Using the mode Gruneisen parameter of each lattice mode, which correlates the pressure dependence of the crystal volume and the frequency, the Raman frequencies of those modes are computed for phase I of benzene. Our results show that the Raman frequencies of the three lattice modes (A, B and C) increase as the pressure increases, as expected. The temperature effect on the Raman frequencies is not significant, which can be explained by the experimental measurements.

Study on Frequency Dependency of ON-Resistance and Pulse-Loss Calculation of MOSFETs for Switch Mode Power Supply

Science.gov (United States)

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.

The denoising of Monte Carlo dose distributions using convolution superposition calculations

International Nuclear Information System (INIS)

El Naqa, I; Cui, J; Lindsay, P; Olivera, G; Deasy, J O

2007-01-01

Monte Carlo (MC) dose calculations can be accurate but are also computationally intensive. In contrast, convolution superposition (CS) offers faster and smoother results but by making approximations. We investigated MC denoising techniques, which use available convolution superposition results and new noise filtering methods to guide and accelerate MC calculations. Two main approaches were developed to combine CS information with MC denoising. In the first approach, the denoising result is iteratively updated by adding the denoised residual difference between the result and the MC image. Multi-scale methods were used (wavelets or contourlets) for denoising the residual. The iterations are initialized by the CS data. In the second approach, we used a frequency splitting technique by quadrature filtering to combine low frequency components derived from MC simulations with high frequency components derived from CS components. The rationale is to take the scattering tails as well as dose levels in the high-dose region from the MC calculations, which presumably more accurately incorporates scatter; high-frequency details are taken from CS calculations. 3D Butterworth filters were used to design the quadrature filters. The methods were demonstrated using anonymized clinical lung and head and neck cases. The MC dose distributions were calculated by the open-source dose planning method MC code with varying noise levels. Our results indicate that the frequency-splitting technique for incorporating CS-guided MC denoising is promising in terms of computational efficiency and noise reduction. (note)

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

International Nuclear Information System (INIS)

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

2014-01-01

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 and P500 index stocks. - Highlights: • We provide a new approach to properly calculate the Hurst exponent. • This generalizes FD algorithms and GM2, introduced previously by the authors. • This method (FD4) results especially appropriate for short time series. • FD4 may be used in both unifractal and multifractal contexts. • As an empirical application, we show that S and P500 stocks improved their efficiency

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

Energy Technology Data Exchange (ETDEWEB)

Fernández-Martínez, M., E-mail: fmm124@ual.es [Department of Mathematics, Faculty of Science, Universidad de Almería, 04120 Almería (Spain); Sánchez-Granero, M.A., E-mail: misanche@ual.es [Department of Mathematics, Faculty of Science, Universidad de Almería, 04120 Almería (Spain); Trinidad Segovia, J.E., E-mail: jetrini@ual.es [Department of Accounting and Finance, Faculty of Economics and Business, Universidad de Almería, 04120 Almería (Spain); Román-Sánchez, I.M., E-mail: iroman@ual.es [Department of Accounting and Finance, Faculty of Economics and Business, Universidad de Almería, 04120 Almería (Spain)

2014-06-27

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 and P500 index stocks. - Highlights: • We provide a new approach to properly calculate the Hurst exponent. • This generalizes FD algorithms and GM2, introduced previously by the authors. • This method (FD4) results especially appropriate for short time series. • FD4 may be used in both unifractal and multifractal contexts. • As an empirical application, we show that S and P500 stocks improved their efficiency.

Calculation of accurate small angle X-ray scattering curves from coarse-grained protein models

DEFF Research Database (Denmark)

Stovgaard, Kasper; Andreetta, Christian; Ferkinghoff-Borg, Jesper

2010-01-01

, which is paramount for structure determination based on statistical inference. Results: We present a method for the efficient calculation of accurate SAXS curves based on the Debye formula and a set of scattering form factors for dummy atom representations of amino acids. Such a method avoids......DBN. This resulted in a significant improvement in the decoy recognition performance. In conclusion, the presented method shows great promise for use in statistical inference of protein structures from SAXS data....

Accurate Holdup Calculations with Predictive Modeling & Data Integration

Energy Technology Data Exchange (ETDEWEB)

Azmy, Yousry [North Carolina State Univ., Raleigh, NC (United States). Dept. of Nuclear Engineering; Cacuci, Dan [Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering

2017-04-03

In facilities that process special nuclear material (SNM) it is important to account accurately for the fissile material that enters and leaves the plant. Although there are many stages and processes through which materials must be traced and measured, the focus of this project is material that is “held-up” in equipment, pipes, and ducts during normal operation and that can accumulate over time into significant quantities. Accurately estimating the holdup is essential for proper SNM accounting (vis-à-vis nuclear non-proliferation), criticality and radiation safety, waste management, and efficient plant operation. Usually it is not possible to directly measure the holdup quantity and location, so these must be inferred from measured radiation fields, primarily gamma and less frequently neutrons. Current methods to quantify holdup, i.e. Generalized Geometry Holdup (GGH), primarily rely on simple source configurations and crude radiation transport models aided by ad hoc correction factors. This project seeks an alternate method of performing measurement-based holdup calculations using a predictive model that employs state-of-the-art radiation transport codes capable of accurately simulating such situations. Inverse and data assimilation methods use the forward transport model to search for a source configuration that best matches the measured data and simultaneously provide an estimate of the level of confidence in the correctness of such configuration. In this work the holdup problem is re-interpreted as an inverse problem that is under-determined, hence may permit multiple solutions. A probabilistic approach is applied to solving the resulting inverse problem. This approach rates possible solutions according to their plausibility given the measurements and initial information. This is accomplished through the use of Bayes’ Theorem that resolves the issue of multiple solutions by giving an estimate of the probability of observing each possible solution. To use

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

International Nuclear Information System (INIS)

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

2010-01-01

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.

Accurate convolution/superposition for multi-resolution dose calculation using cumulative tabulated kernels

International Nuclear Information System (INIS)

Lu Weiguo; Olivera, Gustavo H; Chen Mingli; Reckwerdt, Paul J; Mackie, Thomas R

2005-01-01

is demonstrated to be the most accurate one for multi-resolution dose calculations

Molecular Structure And Vibrational Frequencies of Tetrafluoro isophthalonitrile By Hartree-Fock And Density Functional Theory Calculations

International Nuclear Information System (INIS)

Ayikoglu, A.

2008-01-01

The molecular structure, vibrational frequencies and corresponding vibrational assignments of tetrafluoro isophthalonitrile (TFPN) in the ground state have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were utilized in the CS symmetry of TFPN. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that the B3LYP method is superior to the HF method for both the vibrational frequencies and geometric parameters

NOTE: The denoising of Monte Carlo dose distributions using convolution superposition calculations

Science.gov (United States)

El Naqa, I.; Cui, J.; Lindsay, P.; Olivera, G.; Deasy, J. O.

2007-09-01

Monte Carlo (MC) dose calculations can be accurate but are also computationally intensive. In contrast, convolution superposition (CS) offers faster and smoother results but by making approximations. We investigated MC denoising techniques, which use available convolution superposition results and new noise filtering methods to guide and accelerate MC calculations. Two main approaches were developed to combine CS information with MC denoising. In the first approach, the denoising result is iteratively updated by adding the denoised residual difference between the result and the MC image. Multi-scale methods were used (wavelets or contourlets) for denoising the residual. The iterations are initialized by the CS data. In the second approach, we used a frequency splitting technique by quadrature filtering to combine low frequency components derived from MC simulations with high frequency components derived from CS components. The rationale is to take the scattering tails as well as dose levels in the high-dose region from the MC calculations, which presumably more accurately incorporates scatter; high-frequency details are taken from CS calculations. 3D Butterworth filters were used to design the quadrature filters. The methods were demonstrated using anonymized clinical lung and head and neck cases. The MC dose distributions were calculated by the open-source dose planning method MC code with varying noise levels. Our results indicate that the frequency-splitting technique for incorporating CS-guided MC denoising is promising in terms of computational efficiency and noise reduction.

Analysis of the analytic formulae application area for free oscillation frequency calculation in isochronous cyclotrons

International Nuclear Information System (INIS)

Kiyan, I.N.; Taraszkiewicz, R.

2005-01-01

Selection of optimal analytic formulae for calculation of free oscillation frequencies of the particles in isochronous cyclotrons, ν r (r) and ν z (r), and their application area are described. The selected formulae are used in the program BORP SR - Betatron Oscillation Research Program Second Release - written in C++ with the help of MS Visual C++ .NET. The free oscillation frequencies, calculated by using the program, are used for the evaluation of the modeled regimes of the work of the AIC144 isochronous cyclotron. The analytic formulae were selected by comparing the results of the calculations performed by using formulae adduced by T.Stammbach, Y.Jongen - S.Zaremba, V.V.Kolga with the results of the calculations performed by using the CYCLOPS iterative program, developed by M.M.Gordon. The least difference in the calculation results was obtained for the analytic formulae adduced by V.V.Kolga. The ν r (r) calculation difference ranged from -0.5 to 1.5% and the ν z (r) calculation difference ranged from -5 to 4% for the working radii of the isochronous cyclotron. As the beam was obtained, the selected analytic formulae can be successfully used in the program BORP SR for free oscillation frequency calculation during the evaluation of the modeled regimes of the work of different isochronous cyclotrons

Accurate calculation of field and carrier distributions in doped semiconductors

Directory of Open Access Journals (Sweden)

Wenji Yang

2012-06-01

Full Text Available 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.

Accurate 3He polarimetry using the Rb Zeeman frequency shift due to the Rb-3He spin-exchange collisions

International Nuclear Information System (INIS)

Romalis, M.V.; Cates, G.D.

1998-01-01

We describe a method of 3 He polarimetry relying on the polarization-dependent frequency shift of the Rb Zeeman resonance. Our method is ideally suited for on-line measurements of the 3 He polarization produced by spin-exchange optical pumping. To calibrate the frequency shift we performed an accurate measurement of the imaginary part of the Rb- 3 He spin-exchange cross section in the temperature range typical for spin-exchange optical pumping of 3 He. We also present a detailed study of possible systematic errors in the frequency shift polarimetry. copyright 1998 The American Physical Society

Fast iterative technique for the calculation of frequency dependent gain in excimer laser amplifiers

International Nuclear Information System (INIS)

Sze, R.C.

1991-01-01

The motivation in initiating these calculations is to allow us to observe the frequency evolution of a laser pulse as it propagates through an amplifier and then through a sequence of amplifiers. The question we seek to answer is what pulse shape do we need to produce out of a front-end oscillator so that after it propagates through the whole Aurora KrF fusion amplifier chain will result in high energy, broad-band laser fields of a given bandwidth that can be focussed onto a fusion target. The propagation of a single frequency source through an amplifier with distributed loss was considered by Rigrod and was significantly expanded by Hunter and Hunter. The latter included amplified spontaneous emission [ASE] considerations both in the direction of and transverse to the coherent field. Analytic solutions that include forward and backward prapagating fields and ASE were derived which were transcendental in nature but allowed for fairly easy computer calculations. Transverse ASE were calculated using the unsaturated gain resulting from longitudinal fields and were used to compare this with the longitudinal field equations. Large computer programs are now available at LANL which include the influence of transverse ASE on the longitudinal fields. However, none of these considerations have worried about the changes in the frequency characteristics of the propagating field or of how each of the frequency field components contributes to the saturation of the gain. The inclusion of full frequency characteristics to the analytic solutions of Hunter and Hunter proved impossible at least for this author and a new calculational technique was developed and is the subject of this talk

Frequency Shifts of Micro and Nano Cantilever Beam Resonators Due to Added Masses

KAUST Repository

Bouchaala, Adam M.

2016-03-21

We present analytical and numerical techniques to accurately calculate the shifts in the natural frequencies of electrically actuated micro and nano (carbon nanotubes (CNTs)) cantilever beams implemented as resonant sensors for mass detection of biological entities, particularly Escherichia coli (E. coli) and prostate specific antigen (PSA) cells. The beams are modeled as Euler-Bernoulli beams, including the nonlinear electrostatic forces and the added biological cells, which are modeled as discrete point masses. The frequency shifts due to the added masses of the cells are calculated for the fundamental and higher-order modes of vibrations. Analytical expressions of the natural frequency shifts under a direct current (DC) voltage and an added mass have been developed using perturbation techniques and the Galerkin approximation. Numerical techniques are also used to calculate the frequency shifts and compared with the analytical technique. We found that a hybrid approach that relies on the analytical perturbation expression and the Galerkin procedure for calculating accurately the static behavior presents the most computationally efficient approach. We found that using higher-order modes of vibration of micro-electro-mechanical-system (MEMS) beams or miniaturizing the sizes of the beams to nanoscale leads to significant improved frequency shifts, and thus increased sensitivities. © 2016 by ASME.

Accurate line intensities of methane from first-principles calculations

Science.gov (United States)

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.

Calculation of vibrational frequencies through a variational reduced-coupling approach.

Science.gov (United States)

Scribano, Yohann; Benoit, David M

2007-10-28

In this study, we present a new method to perform accurate and efficient vibrational configuration interaction computations for large molecular systems. We use the vibrational self-consistent field (VSCF) method to compute an initial description of the vibrational wave function of the system, combined with the single-to-all approach to compute a sparse potential energy surface at the chosen ab initio level of theory. A Davidson scheme is then used to diagonalize the Hamiltonian matrix built on the VSCF virtual basis. Our method is applied to the computation of the OH-stretch frequency of formic acid and benzoic acid to demonstrate the efficiency and accuracy of this new technique.

Fast and accurate inductance and coupling calculation for a multi-layer Nb process

International Nuclear Information System (INIS)

Fourie, Coenrad J; Takahashi, Akitomo; Yoshikawa, Nobuyuki

2015-01-01

Currently, fabrication processes for superconductive integrated circuits are moving to multiple wiring and shielding layers, some of which are placed below the main ground plane (GP) and device layers. The Advanced Industrial Science and Technology advanced process (ADP2) was the first such multi-layer Nb process with planarized passive transmission line and GP layers below the junction layer, and is at the time of writing still the most developed. This process allows complex circuit designs, and accurate inductance extraction helps to push the boundaries of the layouts possible. We show that the position of ground connections between ground layers influences the inductance of structures for which these GPs act as return path, and that this needs to be accounted for in modelling. However, due to the number of wiring layers and GPs, full layout modelling of large cells causes long calculation times. In this paper we discuss methods with which to reduce model size, and calibrate InductEx calculations using these methods against measured results. We show that model reduction followed by calibration results in fast calculation times while good accuracy is maintained. We also show that InductEx correctly handles coupling between conductors in a multi-layer layout, and how to model layouts to gauge unwanted coupling between power lines and single flux quantum electronics. (paper)

Accuracy of finite-difference harmonic frequencies in density functional theory.

Science.gov (United States)

Liu, Kuan-Yu; Liu, Jie; Herbert, John M

2017-07-15

Analytic Hessians are often viewed as essential for the calculation of accurate harmonic frequencies, but the implementation of analytic second derivatives is nontrivial and solution of the requisite coupled-perturbed equations engenders a sizable memory footprint for large systems, given that these equations are not required for energy and gradient calculations in density functional theory. Here, we benchmark the alternative approach to harmonic frequencies based on finite differences of analytic first derivatives, a procedure that is amenable to large-scale parallelization. Not only for absolute frequencies but also for isotopic and conformer-dependent frequency shifts in flexible molecules, we find that the finite-difference approach exhibits mean errors numbers. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

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

Science.gov (United States)

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.

Calculation and applications of the frequency dependent neutron detector response functions

International Nuclear Information System (INIS)

Van Dam, H.; Van Hagen, T.H.J.J. der; Hoogenboom, J.E.; Keijzer, J.

1994-01-01

The theoretical basis is presented for the evaluation of the frequency dependent function that enables to calculate the response of a neutron detector to parametric fluctuations ('noise') or oscillations in reactor core. This function describes the 'field view' of a detector and can be calculated with a static transport code under certain conditions which are discussed. Two applications are presented: the response of an ex-core detector to void fraction fluctuations in a BWR and of both in and ex-core detectors to a rotating neutron absorber near or inside a research reactor core. (authors). 7 refs., 4 figs

Accurate Calculations of Rotationally Inelastic Scattering Cross Sections Using Mixed Quantum/Classical Theory.

Science.gov (United States)

Semenov, Alexander; Babikov, Dmitri

2014-01-16

For computational treatment of rotationally inelastic scattering of molecules, we propose to use the mixed quantum/classical theory, MQCT. The old idea of treating translational motion classically, while quantum mechanics is used for rotational degrees of freedom, is developed to the new level and is applied to Na + N2 collisions in a broad range of energies. Comparison with full-quantum calculations shows that MQCT accurately reproduces all, even minor, features of energy dependence of cross sections, except scattering resonances at very low energies. The remarkable success of MQCT opens up wide opportunities for computational predictions of inelastic scattering cross sections at higher temperatures and/or for polyatomic molecules and heavier quenchers, which is computationally close to impossible within the full-quantum framework.

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

Science.gov (United States)

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

2018-01-01

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

Accurate calculation of high harmonics generated by relativistic Thomson scattering

International Nuclear Information System (INIS)

Popa, Alexandru

2008-01-01

The recent emergence of the field of ultraintense laser pulses, corresponding to beam intensities higher than 10 18 W cm -2 , brings about the problem of the high harmonic generation (HHG) by the relativistic Thomson scattering of the electromagnetic radiation by free electrons. Starting from the equations of the relativistic motion of the electron in the electromagnetic field, we give an exact solution of this problem. Taking into account the Lienard-Wiechert equations, we obtain a periodic scattered electromagnetic field. Without loss of generality, the solution is strongly simplified by observing that the electromagnetic field is always normal to the direction electron-detector. The Fourier series expansion of this field leads to accurate expressions of the high harmonics generated by the Thomson scattering. Our calculations lead to a discrete HHG spectrum, whose shape and angular distribution are in agreement with the experimental data from the literature. Since no approximations were made, our approach is also valid in the ultrarelativistic regime, corresponding to intensities higher than 10 23 W cm -2 , where it predicts a strong increase of the HHG intensities and of the order of harmonics. In this domain, the nonlinear Thomson scattering could be an efficient source of hard x-rays

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

Accurate thermodynamic relations of the melting temperature of nanocrystals with different shapes and pure theoretical calculation

Energy Technology Data Exchange (ETDEWEB)

Zhu, Jinhua; Fu, Qingshan; Xue, Yongqiang, E-mail: xyqlw@126.com; Cui, Zixiang

2017-05-01

Based on the surface pre-melting model, accurate thermodynamic relations of the melting temperature of nanocrystals with different shapes (tetrahedron, cube, octahedron, dodecahedron, icosahedron, nanowire) were derived. The theoretically calculated melting temperatures are in relative good agreements with experimental, molecular dynamic simulation and other theoretical results for nanometer Au, Ag, Al, In and Pb. It is found that the particle size and shape have notable effects on the melting temperature of nanocrystals, and the smaller the particle size, the greater the effect of shape. Furthermore, at the same equivalent radius, the more the shape deviates from sphere, the lower the melting temperature is. The value of melting temperature depression of cylindrical nanowire is just half of that of spherical nanoparticle with an identical radius. The theoretical relations enable one to quantitatively describe the influence regularities of size and shape on the melting temperature and to provide an effective way to predict and interpret the melting temperature of nanocrystals with different sizes and shapes. - Highlights: • Accurate relations of T{sub m} of nanocrystals with various shapes are derived. • Calculated T{sub m} agree with literature results for nano Au, Ag, Al, In and Pb. • ΔT{sub m} (nanowire) = 0.5ΔT{sub m} (spherical nanocrystal). • The relations apply to predict and interpret the melting behaviors of nanocrystals.

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

Science.gov (United States)

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.

Distance measurement using frequency scanning interferometry with mode-hoped laser

Science.gov (United States)

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).

On the low frequency characteristics of head-related transfer function

Institute of Scientific and Technical Information of China (English)

XIE Bosun

2009-01-01

A method to correct the measured head-related transfer functions (HRTFs) at low frequency was proposed. By analyzing the HRTFs from the spherical head model at low frequency, it is proved that below the frequency of 400 Hz, magnitude of HRTF is nearly constant and the phase is a linear function of frequency both for the far and near field. Therefore, if the HRTFs above 400 Hz are accurately measured by experiment, it is able to correct the HRTFs at low frequency by the theoretical model. The results of calculation and subjective experiment show that the feasibility of the proposed method.

Non-linear frequency and amplitude modulation of a nano-contact spin torque oscillator

OpenAIRE

Muduli, P. K.; Pogoryelov, Ye.; Bonetti, S.; Consolo, G.; Mancoff, Fred; Åkerman, Johan

2009-01-01

We study the current controlled modulation of a nano-contact spin torque oscillator. Three principally different cases of frequency non-linearity ($d^{2}f/dI^{2}_{dc}$ being zero, positive, and negative) are investigated. Standard non-linear frequency modulation theory is able to accurately describe the frequency shifts during modulation. However, the power of the modulated sidebands only agrees with calculations based on a recent theory of combined non-linear frequency and amplitude modulation.

Frequency chirpings in Alfven continuum

Science.gov (United States)

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.

Natural frequency extraction of a beam-moving mass system with periodic passages using its pseudo-natural frequencies

Energy Technology Data Exchange (ETDEWEB)

Ghorbani, Esmaeil; Keshmiri, Mehdi [Isfahan University of Technology, Isfahan (Iran, Islamic Republic of)

2016-07-15

Wind turbines, helicopters, and turbo-machineries' rotary motion, along with a variety of nonlinear structures linearized with their periodic limit cycles, may all contain time-periodic terms in their equations of motion even if the equations remain linear. The purpose of this study is to model these systems into a beam-moving mass system. Natural frequencies of the beam are calculated using past work in which pseudo-natural frequencies of a beam-moving mass system were extracted, followed by the homotopy perturbation method. The findings of this study are valuable to the industry, and they decrease error margin in resonance range assessment. This approach indicates that for beam-moving mass systems, extraction of natural frequencies that ignore the moving mass effect can lead to inaccurate results, whereas only a limited amount of physical data are needed obtain accurate calculations. Furthermore, this study used homotopy perturbation for operational modal analysis purposes and not for solving nonlinear equations.

Surface impedance of superconductors in wide frequency ranges for wake field calculations

International Nuclear Information System (INIS)

Davidovskii, V.G.

2006-01-01

The problem of the surface impedance of superconductors in wide frequency ranges for calculations of wake fields, generated by bunches of charged particles moving axially inside a metallic vacuum chambers, is solved. The case of specular electron reflection at the superconductor surface is considered. The expression for the surface impedance of superconductors suitable for numerical computation is derived [ru

Molecular Structure And Vibrational Frequencies of 2,3,4 Nitro anilines By Hartree-Fock And Density Functional Theory Calculations

International Nuclear Information System (INIS)

Sert, Y.

2008-01-01

The optimised molecular structure, vibrational frequencies and corresponding vibrational assignments of 2-, 3- and 4- nitro anilines have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were adapted to the C S symmetries of all the molecules. The calculated vibrational frequencies and geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the experimental and theoretical results showed that the HF method is superior to the B3LYP method for both the vibrational frequencies and geometric parameters

Development of a method to accurately calculate the Dpb and quickly predict the strength of a chemical bond

International Nuclear Information System (INIS)

Du, Xia; Zhao, Dong-Xia; Yang, Zhong-Zhi

2013-01-01

Highlights: ► A method from new respect to characterize and measure the bond strength is proposed. ► We calculate the D pb of a series of various bonds to justify our approach. ► A quite good linear relationship of the D pb with the bond lengths for series of various bonds is shown. ► Take the prediction of strengths of C–H and N–H bonds for base pairs in DNA as a practical application of our method. - Abstract: A new approach to characterize and measure bond strength has been developed. First, we propose a method to accurately calculate the potential acting on an electron in a molecule (PAEM) at the saddle point along a chemical bond in situ, denoted by D pb . Then, a direct method to quickly evaluate bond strength is established. We choose some familiar molecules as models for benchmarking this method. As a practical application, the D pb of base pairs in DNA along C–H and N–H bonds are obtained for the first time. All results show that C 7 –H of A–T and C 8 –H of G–C are the relatively weak bonds that are the injured positions in DNA damage. The significance of this work is twofold: (i) A method is developed to calculate D pb of various sizable molecules in situ quickly and accurately; (ii) This work demonstrates the feasibility to quickly predict the bond strength in macromolecules

A Novel Frequency Measurement Method Suitable for a Large Frequency Ratio Condition

Institute of Scientific and Technical Information of China (English)

ZHOU Wei; XUAN Zong-Qiang; YU Jian-Guo; WANG Hai; ZHOU Hui; LI Zhi-Qi

2004-01-01

@@ As for the obstacles to direct comparison between superhigh and lower frequencies, we accomplish the accurate comparison between low and microwave frequencies with the 105 ratios of the operating frequencies on the basis of phase comparison between the signals whose frequencies are related by an arbitrary integer. This method is simple and accurate, and will be widely used as a special frequency comparison approach.

Theoretical Calculations of the Seasonal and Solar Activity Variations for Ionospheric Collision Frequency and Debye Length over Baghdad City

Directory of Open Access Journals (Sweden)

Ali Hussein Ni'ma

2017-03-01

Full Text Available In this study, two important ionospheric factors have been calculated, the collision frequency of electron and Deby length for a height range from 80 Km to a height approaching the maximum height of the F2 region of the ionosphere above the Earth's surface. Both above factors have been calculated for two different levels of solar activity and for two seasons (winter and summer. Also, six months were adopted for every level of solar activity and season. The estimation of collision frequency of electron is depends on the contribution of neutral constituents and ions. Three neutral atmospheric gases have been adopted to calculate the collision frequency, Molecular and atomic oxygen O2 and O respectively and molecular nitrogen N2, as well as the singly charged ions were taken into account in calculation.

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

Energy Technology Data Exchange (ETDEWEB)

Pavanello, Michele [Department of Chemistry, Rutgers University, Newark, New Jersey 07102-1811 (United States); Van Voorhis, Troy [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Visscher, Lucas [Amsterdam Center for Multiscale Modeling, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Neugebauer, Johannes [Theoretische Organische Chemie, Organisch-Chemisches Institut der Westfaelischen Wilhelms-Universitaet Muenster, Corrensstrasse 40, 48149 Muenster (Germany)

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 Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.

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

Science.gov (United States)

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

Accurate treatment of material interface dynamics in the calculation of one-dimensional two-phase flows by the integral method of characteristics

International Nuclear Information System (INIS)

Shin, Y.W.; Wiedermann, A.H.

1984-01-01

Accurate numerical methods for treating the junction and boundary conditions needed in the transient two-phase flows of a piping network were published earlier by us; the same methods are used to formulate the treatment of the material interface as a moving boundary. The method formulated is used in a computer program to calculate sample problems designed to test the numerical methods as to their ability and the accuracy limits for calculation of the transient two-phase flows in the piping network downstream of a PWR pressurizer. Independent exact analytical solutions for the sample problems are used as the basis of a critical evaluation of the proposed numerical methods. The evaluation revealed that the proposed boundary scheme indeed generates very accurate numerical results. However, in some extreme flow conditions, numerical difficulties were experienced that eventually led to numerical instability. This paper discusses further a special technique to overcome the difficulty

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

Directory of Open Access Journals (Sweden)

Alexandre Presas

2017-03-01

Full Text Available 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

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

Science.gov (United States)

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

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

International Nuclear Information System (INIS)

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

2015-01-01

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. Important 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

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

Science.gov (United States)

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.

Analysis of methods for calculating the transition frequencies of the torsional vibration of acrolein isomers in the ground ( S 0) electronic state

Science.gov (United States)

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

2013-05-01

B3LYP, MP2, CCSD(T), and MP4/MP2 in the 6-311G( d, p), 6-311++G( d, p), cc-pVTZ, aug-cc-pVTZ bases used to calculate the transition frequencies of torsional vibration of trans- and cis-isomers of acrolein in the ground electronic state ( S 0) are analyzed. It is found that for trans-isomers, all methods of calculation except for B3LYP in the cc-pVTZ basis yield good agreement between the calculated and experimental values. It is noted that for the cis-isomer of acrolein, no method of calculation confirms the experimental value of the frequency of torsional vibration (138 cm-1). It is shown that the calculated and experimental values for obertones at 273.0 cm-1 and other transitions of torsional vibration are different for this isomer in particular. However, it is established that in some calculation methods (B3LYP, MP2), the frequency of the torsional vibration of the cis-isomer coincides with another experimental value of this frequency (166.5 cm-1). It is concluded that in analyzing the vibrational structure of the UV spectrum, the calculated and experimental values of its obertone (331.3 cm-1) coincide, along with its frequency. It is also noted that the frequency of torsional vibration for the cis-isomer (166.5 cm-1) can also be found in other experimental works if we change the allocation of torsional transition 18{1/1}.

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

Energy Technology Data Exchange (ETDEWEB)

Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)

2015-10-28

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 is 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.

A software sampling frequency adaptive algorithm for reducing spectral leakage

Institute of Scientific and Technical Information of China (English)

PAN Li-dong; WANG Fei

2006-01-01

Spectral leakage caused by synchronous error in a nonsynchronous sampling system is an important cause that reduces the accuracy of spectral analysis and harmonic measurement.This paper presents a software sampling frequency adaptive algorithm that can obtain the actual signal frequency more accurately,and then adjusts sampling interval base on the frequency calculated by software algorithm and modifies sampling frequency adaptively.It can reduce synchronous error and impact of spectral leakage;thereby improving the accuracy of spectral analysis and harmonic measurement for power system signal where frequency changes slowly.This algorithm has high precision just like the simulations show,and it can be a practical method in power system harmonic analysis since it can be implemented easily.

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

Science.gov (United States)

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.

A finite element computer program for the calculation of the resonant frequencies of anisotropic materials

International Nuclear Information System (INIS)

Fleury, W.H.; Rosinger, H.E.; Ritchie, I.G.

1975-09-01

A set of computer programs for the calculation of the flexural and torsional resonant frequencies of rectangular section bars of materials of orthotropic or higher symmetry are described. The calculations are used in the experimental determination and verification of the elastic constants of anisotropic materials. The simple finite element technique employed separates the inertial and elastic properties of the beam element into station and field transfer matrices respectively. It includes the Timoshenko beam corrections for flexure and Lekhnitskii's theory for torsion-flexure coupling. The programs also calculate the vibration shapes and surface nodal contours or Chladni figures of the vibration modes. (author)

Accurate Calculation of Magnetic Fields in the End Regions of Superconducting Accelerator Magnets using the BEM-FEM Coupling Method

CERN Document Server

Kurz, S

1999-01-01

In this paper a new technique for the accurate calculation of magnetic fields in the end regions of superconducting accelerator magnets is presented. This method couples Boundary Elements (BEM) which discretize the surface of the iron yoke and Finite Elements (FEM) for the modelling of the nonlinear interior of the yoke. The BEM-FEM method is therefore specially suited for the calculation of 3-dimensional effects in the magnets, as the coils and the air regions do not have to be represented in the finite-element mesh and discretization errors only influence the calculation of the magnetization (reduced field) of the yoke. The method has been recently implemented into the CERN-ROXIE program package for the design and optimization of the LHC magnets. The field shape and multipole errors in the two-in-one LHC dipoles with its coil ends sticking out of the common iron yoke is presented.

Thermal Loss of High-Q Antennas in Time Domain vs. Frequency Domain Solver

DEFF Research Database (Denmark)

Bahramzy, Pevand; Pedersen, Gert Frølund

2014-01-01

High-Q structures pose great challenges to their loss simulations in Time Domain Solvers (TDS). Therefore, in this work the thermal loss of high-Q antennas is calculated both in TDS and Frequency Domain Solver (FDS), which are then compared with each other and with the actual measurements....... The thermal loss calculation in FDS is shown to be more accurate for high-Q antennas....

Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations

Science.gov (United States)

Fischer, Michael; Angel, Ross J.

2017-05-01

Density-functional theory (DFT) calculations incorporating a pairwise dispersion correction were employed to optimize the structures of various neutral-framework compounds with zeolite topologies. The calculations used the PBE functional for solids (PBEsol) in combination with two different dispersion correction schemes, the D2 correction devised by Grimme and the TS correction of Tkatchenko and Scheffler. In the first part of the study, a benchmarking of the DFT-optimized structures against experimental crystal structure data was carried out, considering a total of 14 structures (8 all-silica zeolites, 4 aluminophosphate zeotypes, and 2 dense phases). Both PBEsol-D2 and PBEsol-TS showed an excellent performance, improving significantly over the best-performing approach identified in a previous study (PBE-TS). The temperature dependence of lattice parameters and bond lengths was assessed for those zeotypes where the available experimental data permitted such an analysis. In most instances, the agreement between DFT and experiment improved when the experimental data were corrected for the effects of thermal motion and when low-temperature structure data rather than room-temperature structure data were used as a reference. In the second part, a benchmarking against experimental enthalpies of transition (with respect to α-quartz) was carried out for 16 all-silica zeolites. Excellent agreement was obtained with the PBEsol-D2 functional, with the overall error being in the same range as the experimental uncertainty. Altogether, PBEsol-D2 can be recommended as a computationally efficient DFT approach that simultaneously delivers accurate structures and energetics of neutral-framework zeotypes.

ANALYTICAL CALCULATION OF THE BASIC ELECTROMAGNETIC LOSSES OF THE ENERGY OF THE FREQUENCY-REGULATED ASYNCHRONOUS ENGINE IN POSITIONING

Directory of Open Access Journals (Sweden)

V. O. Volkov

2018-02-01

Full Text Available Purpose. Obtaining analytical dependencies for the calculation of the main electromagnetic energy losses of a frequency-controlled induction motor in positioning modes with small displacements for various types (linear, parabolic and quasi-optimal of its velocity variation. Methodology. Similarity methods, differential and integral calculus, analytical interpolation, mathematical analysis. Findings. Analytical dependencies for calculation of current electromagnetic power losses and basic electromagnetic energy losses of a frequency-controlled asynchronous motor in the modes of positioning with small displacements for various types (linear, parabolic and quasi-optimal of its velocity are obtained. A universal form of the analytical dependence for calculating the optimal acceleration and deceleration times for a frequency-controlled asynchronous motor for positioning with small displacements, corresponding to minimization of the main electromagnetic energy losses of this engine with the indicated positioning for various species (linear, parabolic and quasi-optimal, is obtained. A comparative quantitative assessment of the change is made: the optimum values of the main electromagnetic energy losses of the frequency-controlled asynchronous engine and the corresponding maximum speed and optimal acceleration and deceleration times, in the function of the set prescribed small displacements for the various engine speed trajectories under consideration. Originality. For the first time, analytical dependencies for the calculation of the main electromagnetic energy losses of a frequency-controlled asynchronous motor are obtained for positioning with small displacements as a function of the set values of the movement of the motor shaft and the set values of its acceleration and deceleration times for the specified specified displacements. For the first time, dependences are obtained for a quantitative estimate of the minimum fundamental electromagnetic

Accurate Compton scattering measurements for N{sub 2} molecules

Energy Technology Data Exchange (ETDEWEB)

Kobayashi, Kohjiro [Advanced Technology Research Center, Gunma University, 1-5-1 Tenjin-cho, Kiryu, Gunma 376-8515 (Japan); Itou, Masayoshi; Tsuji, Naruki; Sakurai, Yoshiharu [Japan Synchrotron Radiation Research Institute (JASRI), 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Hosoya, Tetsuo; Sakurai, Hiroshi, E-mail: sakuraih@gunma-u.ac.jp [Department of Production Science and Technology, Gunma University, 29-1 Hon-cho, Ota, Gunma 373-0057 (Japan)

2011-06-14

The accurate Compton profiles of N{sub 2} gas were measured using 121.7 keV synchrotron x-rays. The present accurate measurement proves the better agreement of the CI (configuration interaction) calculation than the Hartree-Fock calculation and suggests the importance of multi-excitation in the CI calculations for the accuracy of wavefunctions in ground states.

Calculation of noninformative prior of reliability parameter and initiating event frequency with Jeffreys method

International Nuclear Information System (INIS)

He Jie; Zhang Binbin

2013-01-01

In the probabilistic safety assessment (PSA) of nuclear power plants, there are few historical records on some initiating event frequencies or component failures in industry. In order to determine the noninformative priors of such reliability parameters and initiating event frequencies, the Jeffreys method in Bayesian statistics was employed. The mathematical mechanism of the Jeffreys prior and the simplified constrained noninformative distribution (SCNID) were elaborated in this paper. The Jeffreys noninformative formulas and the credible intervals of the Gamma-Poisson and Beta-Binomial models were introduced. As an example, the small break loss-of-coolant accident (SLOCA) was employed to show the application of the Jeffreys prior in determining an initiating event frequency. The result shows that the Jeffreys method is an effective method for noninformative prior calculation. (authors)

Accurate automatic tuning circuit for bipolar integrated filters

NARCIS (Netherlands)

de Heij, Wim J.A.; de Heij, W.J.A.; Hoen, Klaas; Hoen, Klaas; Seevinck, Evert; Seevinck, E.

1990-01-01

An accurate automatic tuning circuit for tuning the cutoff frequency and Q-factor of high-frequency bipolar filters is presented. The circuit is based on a voltage controlled quadrature oscillator (VCO). The frequency and the RMS (root mean square) amplitude of the oscillator output signal are

An accurate solver for forward and inverse transport

International Nuclear Information System (INIS)

Monard, Francois; Bal, Guillaume

2010-01-01

This paper presents a robust and accurate way to solve steady-state linear transport (radiative transfer) equations numerically. Our main objective is to address the inverse transport problem, in which the optical parameters of a domain of interest are reconstructed from measurements performed at the domain's boundary. This inverse problem has important applications in medical and geophysical imaging, and more generally in any field involving high frequency waves or particles propagating in scattering environments. Stable solutions of the inverse transport problem require that the singularities of the measurement operator, which maps the optical parameters to the available measurements, be captured with sufficient accuracy. This in turn requires that the free propagation of particles be calculated with care, which is a difficult problem on a Cartesian grid. A standard discrete ordinates method is used for the direction of propagation of the particles. Our methodology to address spatial discretization is based on rotating the computational domain so that each direction of propagation is always aligned with one of the grid axes. Rotations are performed in the Fourier domain to achieve spectral accuracy. The numerical dispersion of the propagating particles is therefore minimal. As a result, the ballistic and single scattering components of the transport solution are calculated robustly and accurately. Physical blurring effects, such as small angular diffusion, are also incorporated into the numerical tool. Forward and inverse calculations performed in a two-dimensional setting exemplify the capabilities of the method. Although the methodology might not be the fastest way to solve transport equations, its physical accuracy provides us with a numerical tool to assess what can and cannot be reconstructed in inverse transport theory.

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

Science.gov (United States)

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.

Augmented-plane-wave calculations on small molecules

International Nuclear Information System (INIS)

Serena, P.A.; Baratoff, A.; Soler, J.M.

1993-01-01

We have performed ab initio calculations on a wide range of small molecules, demonstrating the accuracy and flexibility of an alternative method for calculating the electronic structure of molecules, solids, and surfaces. It is based on the local-density approximation (LDA) for exchange and correlation and the nonlinear augmented-plane-wave method. Very accurate atomic forces are obtained directly. This allows for implementation of Car-Parrinello-like techniques to determine simultaneously the self-consistent electron wave functions and the equilibrium atomic positions within an iterative scheme. We find excellent agreement with the best existing LDA-based calculations and remarkable agreement with experiment for the equilibrium geometries, vibrational frequencies, and dipole moments of a wide variety of molecules, including strongly bound homopolar and polar molecules, hydrogen-bound and electron-deficient molecules, and weakly bound alkali and noble-metal dimers, although binding energies are overestimated

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

Science.gov (United States)

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.

Quantum mechanical methods for calculation of force constants

International Nuclear Information System (INIS)

Mullally, D.J.

1985-01-01

The focus of this thesis is upon the calculation of force constants; i.e., the second derivatives of the potential energy with respect to nuclear displacements. This information is useful for the calculation of molecular vibrational modes and frequencies. In addition, it may be used for the location and characterization of equilibrium and transition state geometries. The methods presented may also be applied to the calculation of electric polarizabilities and infrared and Raman vibrational intensities. Two approaches to this problem are studied and evaluated: finite difference methods and analytical techniques. The most suitable method depends on the type and level of theory used to calculate the electronic wave function. Double point displacement finite differencing is often required for accurate calculation of the force constant matrix. These calculations require energy and gradient calculations on both sides of the geometry of interest. In order to speed up these calculations, a novel method is presented that uses geometry dependent information about the wavefunction. A detailed derivation for the analytical evaluation of force constants with a complete active space multiconfiguration self consistent field wave function is presented

Calculation of Leakage Inductance for High Frequency Transformers

DEFF Research Database (Denmark)

Ouyang, Ziwei; Jun, Zhang; Hurley, William Gerard

2015-01-01

Frequency dependent leakage inductance is often observed. High frequency eddy current effects cause a reduction in leakage inductance. The proximity effect between adjacent layers is responsible for the reduction of leakage inductance. This paper gives a detailed analysis of high frequency leakag...

Spectral element method for elastic and acoustic waves in frequency domain

Energy Technology Data Exchange (ETDEWEB)

Shi, Linlin; Zhou, Yuanguo; Wang, Jia-Min; Zhuang, Mingwei [Institute of Electromagnetics and Acoustics, and Department of Electronic Science, Xiamen, 361005 (China); Liu, Na, E-mail: liuna@xmu.edu.cn [Institute of Electromagnetics and Acoustics, and Department of Electronic Science, Xiamen, 361005 (China); Liu, Qing Huo, E-mail: qhliu@duke.edu [Department of Electrical and Computer Engineering, Duke University, Durham, NC, 27708 (United States)

2016-12-15

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 use 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.

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

Science.gov (United States)

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.

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

Science.gov (United States)

Dral, Pavlo O.; Owens, Alec; Yurchenko, Sergei N.; Thiel, Walter

2017-06-01

We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to automatically assign nuclear configurations from a pre-defined grid to the training and prediction sets, respectively. Accurate high-level ab initio energies are required only for the points in the training set, while the energies for the remaining points are provided by the ML model with negligible computational cost. The proposed sampling procedure is shown to be superior to random sampling and also eliminates the need for training several ML models. Self-correcting machine learning has been implemented such that each additional layer corrects errors from the previous layer. The performance of our approach is demonstrated in a case study on a published high-level ab initio PES of methyl chloride with 44 819 points. The ML model is trained on sets of different sizes and then used to predict the energies for tens of thousands of nuclear configurations within seconds. The resulting datasets are utilized in variational calculations of the vibrational energy levels of CH3Cl. By using both structure-based sampling and self-correction, the size of the training set can be kept small (e.g., 10% of the points) without any significant loss of accuracy. In ab initio rovibrational spectroscopy, it is thus possible to reduce the number of computationally costly electronic structure calculations through structure-based sampling and self-correcting KRR-based machine learning by up to 90%.

Numerical calculation of high frequency fast wave current drive in a reactor grade tokamak

International Nuclear Information System (INIS)

Ushigusa, Kenkichi; Hamamatsu, Kiyotaka

1988-02-01

A fast wave current drive with a high frequency is estimated for a reactor grade tokamak by the ray tracing and the quasi-linear Fokker-Planck calculations with an assumption of single path absorption. The fast wave can drive RF current with the drive efficiency of η CD = n-bar e (10 19 m -3 )I RC (A)R(m)/P RF (W) ∼ 3.0 when the wave frequency is selected to be f/f ci > 7. A sharp wave spectrum and a ph|| >/υ Te ∼ 3.0 are required to obtain a good efficiency. A center peaked RF current profile can be formed with an appropriate wave spectrum even in the high temperature plasma. (author)

Calculation of coupling factor for the heterogeneous accelerating structure

International Nuclear Information System (INIS)

Bian Xiaohao; Chen Huaibi; Zheng Shuxin

2006-01-01

The converging part of electron accelerator is designed to converge the phase of injecting electrons, improving the beam quality of the accelerator. It is very crucial to calculate the coupling factor between cavities and to design the geometry structure of the coupling irises. By the E module of code MAFIA, the authors calculate the frequency of every single resonant cavity and the two eigenfrequencies of two-cavitiy line. Then we get the coupling factor between the two cavities. This method can be used to design the geometry structure of the coupling isises between every two cavities. Compared to experiment, the results of the method is very accurate. (authors)

Accurate methods for calculating atomic processes in high temperature plasmas

International Nuclear Information System (INIS)

Keady, J.J.; Abdallah, J.A. Jr.; Clark, R.E.H.

1992-01-01

A technique for computing monochromatic X-ray absorption is described and compared to experimental data. Calculations of power loss from carbon plasmas with comprehensive new datasets confirm that the direct inclusion of metastable states can noticeably decrease the calculated power loss

W-320 waste retrieval sluicing system transfer line flushing volume and frequency calculation

International Nuclear Information System (INIS)

Bailey, J.W.

1997-01-01

The calculations contained in this analysis document establish the technical basis for the volume, frequency, and flushing fluid to be utilized for routine Waste Retrieval Sluicing System (WRSS) process line flushes. The WRSS was installed by Project W-320, Tank 241-C-106 Sluicing. The double contained pipelines being flushed have 4 inch stainless steel primary pipes. The flushes are intended to prevent hydrogen buildup in the transfer lines and to provide ALARA conditions for maintenance personnel

Accurate calculation of superdeformed bands in Hg and Pb

International Nuclear Information System (INIS)

Lei Yian; Zeng Jinyan

1993-01-01

The superdeformed (SD) rotational bands in Hg and Pb are analyzed by means of the abc expression for rotational bands, which was derived from the Bohr Hamiltonian. The agreement between calculated and observed transition energies is incredibly well. The deviation of the calculated E' γ s from the observed results turns out to be absolute value δ ≤0.5 keV (except for a few cases, 0.5 kev ≤ absolute value δ ≤ 0.7 keV). Some transitions which have not been observed yet in these SD bands are also predicted, which may be useful for experimental investigation

Calculation of the n-th coincidences frequency

International Nuclear Information System (INIS)

Mercier, C.

1959-01-01

Events can occur randomly with a given frequency. Each event lasts a Θ-time. During this Θ-time other events can occur. A coincidence beginning of order n at a t-time is when an event occurs while n other events already occurred between t-Θ and t. In this work the frequency of coincidence beginnings with an order greater than or equal to n is established

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

Energy Technology Data Exchange (ETDEWEB)

Myint, P. C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hao, Y. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Firoozabadi, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2015-03-27

Thermodynamic property calculations of mixtures containing carbon dioxide (CO₂) 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 CO₂ activity coefficient model by Duan 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 CO₂, pure water, and both CO₂-rich and aqueous (H₂O-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 CO₂. It can be combined with another model for the brine enthalpy to calculate the molar enthalpy of H₂O-CO₂-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.

Quantum mechanical calculations to chemical accuracy

Science.gov (United States)

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

1991-01-01

The accuracy of current molecular-structure calculations is illustrated with examples of quantum mechanical solutions for chemical problems. Two approaches are considered: (1) the coupled-cluster singles and doubles (CCSD) with a perturbational estimate of the contribution of connected triple excitations, or CCDS(T); and (2) the multireference configuration-interaction (MRCI) approach to the correlation problem. The MRCI approach gains greater applicability by means of size-extensive modifications such as the averaged-coupled pair functional approach. The examples of solutions to chemical problems include those for C-H bond energies, the vibrational frequencies of O3, identifying the ground state of Al2 and Si2, and the Lewis-Rayleigh afterglow and the Hermann IR system of N2. Accurate molecular-wave functions can be derived from a combination of basis-set saturation studies and full configuration-interaction calculations.

Development and experimental verification of a finite element method for accurate analysis of a surface acoustic wave device

Science.gov (United States)

Mohibul Kabir, K. M.; Matthews, Glenn I.; Sabri, Ylias M.; Russo, Salvy P.; Ippolito, Samuel J.; Bhargava, Suresh K.

2016-03-01

Accurate analysis of surface acoustic wave (SAW) devices is highly important due to their use in ever-growing applications in electronics, telecommunication and chemical sensing. In this study, a novel approach for analyzing the SAW devices was developed based on a series of two-dimensional finite element method (FEM) simulations, which has been experimentally verified. It was found that the frequency response of the two SAW device structures, each having slightly different bandwidth and center lobe characteristics, can be successfully obtained utilizing the current density of the electrodes via FEM simulations. The two SAW structures were based on XY Lithium Niobate (LiNbO3) substrates and had two and four electrode finger pairs in both of their interdigital transducers, respectively. Later, SAW devices were fabricated in accordance with the simulated models and their measured frequency responses were found to correlate well with the obtained simulations results. The results indicated that better match between calculated and measured frequency response can be obtained when one of the input electrode finger pairs was set at zero volts and all the current density components were taken into account when calculating the frequency response of the simulated SAW device structures.

Accurate Evaluation of Quantum Integrals

Science.gov (United States)

Galant, D. C.; Goorvitch, D.; Witteborn, Fred C. (Technical Monitor)

1995-01-01

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

Spectrally accurate contour dynamics

International Nuclear Information System (INIS)

Van Buskirk, R.D.; Marcus, P.S.

1994-01-01

We present an exponentially accurate boundary integral method for calculation the equilibria and dynamics of piece-wise constant distributions of potential vorticity. The method represents contours of potential vorticity as a spectral sum and solves the Biot-Savart equation for the velocity by spectrally evaluating a desingularized contour integral. We use the technique in both an initial-value code and a newton continuation method. Our methods are tested by comparing the numerical solutions with known analytic results, and it is shown that for the same amount of computational work our spectral methods are more accurate than other contour dynamics methods currently in use

Resonant Frequency Calculation and Optimal Design of Peano Fractal Antenna for Partial Discharge Detection

Directory of Open Access Journals (Sweden)

Jian Li

2012-01-01

Full Text Available Ultra-high-frequency (UHF approaches have caught increasing attention recently and have been considered as a promising technology for online monitoring partial discharge (PD signals. This paper presents a Peano fractal antenna for UHF PD online monitoring of transformer with small size and multiband. The approximate formula for calculating the first resonant frequency of the Peano fractal antenna is presented. The results show that the first resonant frequency of the Peano fractal antenna is smaller than the Hilbert fractal antenna when the outer dimensions are equivalent approximately. The optimal geometric parameters of the antenna were obtained through simulation. Actual PD experiments had been carried out for two typically artificial insulation defect models, while the proposed antenna and the existing Hilbert antenna were both used for the PD measurement. The experimental results show that Peano fractal antenna is qualified for PD online UHF monitoring and a little more suitable than the Hilbert fractal antenna for pattern recognition by analyzing the waveforms of detected UHF PD signals.

First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model

International Nuclear Information System (INIS)

Ganeshan, S.; Hector, L.G.; Liu, Z.-K.

2011-01-01

Research highlights: → Implemented the eight frequency model for impurity diffusion in hexagonal metals. → Model inputs were energetics/vibrational properties from first princples. → Predicted diffusion coefficients for Al, Ca, Zn and Sn impurity diffusion in Mg. → Successful prediction of partial correlation factors and jump frequencies. → Good agreement between calculated and experimental results. - Abstract: Diffusion in dilute Mg-X alloys, where X denotes Al, Zn, Sn and Ca impurities, was investigated with first-principles density functional theory in the local density approximation. Impurity diffusion coefficients were computed as a function of temperature using the 8-frequency model which provided the relevant impurity and solvent (Mg) jump frequencies and correlation factors. Minimum energy pathways for impurity diffusion and associated saddle point structures were computed with the climbing image nudged elastic band method. Vibrational properties were obtained with the supercell (direct) method for lattice dynamics. Calculated diffusion coefficients were compared with available experimental data. For diffusion between basal planes, we find D Mg-Ca > D Mg-Zn > D Mg-Sn > D Mg-Al, where D is the diffusion coefficient. For diffusion within a basal plane, the same trend holds except that D Mg-Zn overlaps with D Mg-Al at high temperatures and D Mg-Sn at low temperatures. These trends were explored with charge density contours in selected planes of each Mg-X alloy, the variation of the activation energy for diffusion with the atomic radius of each impurity and the electronic density of states. The theoretical methodology developed herein can be applied to impurity diffusion in other hexagonal materials.

Machine learning of parameters for accurate semiempirical quantum chemical calculations

International Nuclear Information System (INIS)

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

2015-01-01

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 semiempirical OM2 method using a set of 6095 constitutional isomers C 7 H 10 O 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

Accurate simulation of Raman amplified lightwave synthesized frequency sweeper

DEFF Research Database (Denmark)

Pedersen, Anders Tegtmeier; Olesen, Anders Sig; Rottwitt, Karsten

2011-01-01

A lightwave synthesized frequency sweeper using a Raman amplifier for loss compensation is presented together with a numerical model capable of predicting the shape of individual pulses as well as the overall envelope of more than 100 pulses. The generated pulse envelope consists of 116 pulses wi...

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

Science.gov (United States)

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 reimbursement and more accurately stratify outcomes measures for care providers. Copyright © 2015 American College of Surgeons. Published by Elsevier Inc. All rights reserved.

Calculation of axial secular frequencies in a nonlinear ion trap with hexapole, octupole, decapole and dodecapole superpositions by the combined methods of multiple scales and Lindstedt-Poincare

International Nuclear Information System (INIS)

Doroudi, A.; Emampour, M.; Emampour, M.

2012-01-01

In this paper a combination of the method of multiple scales and the method of Lindstedt-Poincare which is a perturbative technique is used for calculation of axial secular frequencies of a nonlinear ion trap in the presence of second ,third, fourth and fifth order nonlinear terms of the potential distribution within the trap. The frequencies are calculated. The calculated frequencies are compared with the results of multiple scales method and the exact results.

Fast spectral source integration in black hole perturbation calculations

Science.gov (United States)

Hopper, Seth; Forseth, Erik; Osburn, Thomas; Evans, Charles R.

2015-08-01

This paper presents a new technique for achieving spectral accuracy and fast computational performance in a class of black hole perturbation and gravitational self-force calculations involving extreme mass ratios and generic orbits. Called spectral source integration (SSI), this method should see widespread future use in problems that entail (i) a point-particle description of the small compact object, (ii) frequency domain decomposition, and (iii) the use of the background eccentric geodesic motion. Frequency domain approaches are widely used in both perturbation theory flux-balance calculations and in local gravitational self-force calculations. Recent self-force calculations in Lorenz gauge, using the frequency domain and method of extended homogeneous solutions, have been able to accurately reach eccentricities as high as e ≃0.7 . We show here SSI successfully applied to Lorenz gauge. In a double precision Lorenz gauge code, SSI enhances the accuracy of results and makes a factor of 3 improvement in the overall speed. The primary initial application of SSI—for us its the raison d'être—is in an arbitrary precision mathematica code that computes perturbations of eccentric orbits in the Regge-Wheeler gauge to extraordinarily high accuracy (e.g., 200 decimal places). These high-accuracy eccentric orbit calculations would not be possible without the exponential convergence of SSI. We believe the method will extend to work for inspirals on Kerr and will be the subject of a later publication. SSI borrows concepts from discrete-time signal processing and is used to calculate the mode normalization coefficients in perturbation theory via sums over modest numbers of points around an orbit. A variant of the idea is used to obtain spectral accuracy in a solution of the geodesic orbital motion.

An axial calculation method for accurate two-dimensional PWR core simulation

International Nuclear Information System (INIS)

Grimm, P.

1985-02-01

An axial calculation method, which improves the agreement of the multiplication factors determined by two- and three-dimensional PWR neutronic calculations, is presented. The axial buckling is determined at each time point so as to reproduce the increase of the leakage due to the flattening of the axial power distribution and the effect of the axial variation of the group constants of the fuel on the reactivity is taken into account. The results of a test example show that the differences of k-eff and cycle length between two- and three-dimensional calculations, which are unsatisfactorily large if a constant buckling is used, become negligible if the results of the axial calculation are used in the two-dimensional core simulation. (Auth.)

Accurate calculation of the differential cross section of compton scattering with electron mixed chain propagator in SM

International Nuclear Information System (INIS)

Chen Xuewen; Fang Zhenyun; Shi Chengye

2012-01-01

By using the electroweak standard model (SM), we analyzed the framework of electron mixed chain propagator which composed of serious of different physical loops participating in electroweak interaction and completed the relevant analytical calculation. Then, we obtained the analytical result of electron mixed chain propagator. By applying our result to Compton scattering, the differential cross section of Compton scattering dσ SM (chain) /dcosθ is counted accurately. This result is compared with the lowest order differential cross section dσ (tree) /dcosθ and the electronic chain propagator Compton scattering differential cross section dσ QED (chain) /dcosθ in quantum electrodynamics (QED). It can be seen that dσ SM (chain ) /dcosθ can show the radiation correction more subtly than dσ QED (chain) /dcosθ. (authors)

Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations

Science.gov (United States)

Ucun, Fatih; Sağlam, Adnan; Güçlü, Vesile

2007-06-01

The molecular structures, vibrational frequencies and corresponding vibrational assignments of xanthine and its methyl derivatives (caffeine and theobromine) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d, p) basis set level. The calculations were utilized to the CS symmetries of the molecules. The obtained vibrational frequencies and optimised geometric parameters (bond lengths and bond angles) were seen to be well agreement with the experimental data. The used scale factors which have been obtained the ratio of the frequency values of the strongest peaks in the calculated and experimental spectra seem to cause the gained vibrations well corresponding to the experimental ones. Theoretical infrared intensities and Raman activities are also reported.

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

Science.gov (United States)

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 wave detection signals.

Fast, accurate, and robust frequency offset estimation based on modified adaptive Kalman filter in coherent optical communication system

Science.gov (United States)

Yang, Yanfu; Xiang, Qian; Zhang, Qun; Zhou, Zhongqing; Jiang, Wen; He, Qianwen; Yao, Yong

2017-09-01

We propose a joint estimation scheme for fast, accurate, and robust frequency offset (FO) estimation along with phase estimation based on modified adaptive Kalman filter (MAKF). The scheme consists of three key modules: extend Kalman filter (EKF), lock detector, and FO cycle slip recovery. The EKF module estimates time-varying phase induced by both FO and laser phase noise. The lock detector module makes decision between acquisition mode and tracking mode and consequently sets the EKF tuning parameter in an adaptive manner. The third module can detect possible cycle slip in the case of large FO and make proper correction. Based on the simulation and experimental results, the proposed MAKF has shown excellent estimation performance featuring high accuracy, fast convergence, as well as the capability of cycle slip recovery.

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

Science.gov (United States)

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.

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.

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

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

2007-01-01

Relations between various values of the internal friction (tgδ, Q -1 , Q -1* , and Λ/π) 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 ω FD , displacement-resonant frequency of forced vibration ω d , and velocity-resonant frequency of forced vibration ω 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

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

Directory of Open Access Journals (Sweden)

Hoo ZH

2016-05-01

Full Text Available Zhe Hui Hoo,1,2 Rachael Curley,1,2 Michael J Campbell,1 Stephen J Walters,1 Daniel Hind,3 Martin J Wildman1,2 1School of Health and Related Research (ScHARR, University of Sheffield, 2Sheffield Adult Cystic Fibrosis Centre, Northern General Hospital, 3Sheffield Clinical Trials Research Unit, University of Sheffield, Sheffield, UK 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

Accurate evaluation of subband structure in a carrier accumulation layer at an n-type InAs surface: LDF calculation combined with high-resolution photoelectron spectroscopy

Directory of Open Access Journals (Sweden)

Takeshi Inaoka

2012-12-01

Full Text Available Adsorption on an n-type InAs surface often induces a gradual formation of a carrier-accumulation layer at the surface. By means of high-resolution photoelectron spectroscopy (PES, Betti et al. made a systematic observation of subbands in the accumulation layer in the formation process. Incorporating a highly nonparabolic (NP dispersion of the conduction band into the local-density-functional (LDF formalism, we examine the subband structure in the accumulation-layer formation process. Combining the LDF calculation with the PES experiment, we make an accurate evaluation of the accumulated-carrier density, the subband-edge energies, and the subband energy dispersion at each formation stage. Our theoretical calculation can reproduce the three observed subbands quantitatively. The subband dispersion, which deviates downward from that of the projected bulk conduction band with an increase in wave number, becomes significantly weaker in the formation process. Accurate evaluation of the NP subband dispersion at each formation stage is indispensable in making a quantitative analysis of collective electronic excitations and transport properties in the subbands.

JCZS: An Intermolecular Potential Database for Performing Accurate Detonation and Expansion Calculations

Energy Technology Data Exchange (ETDEWEB)

Baer, M.R.; Hobbs, M.L.; McGee, B.C.

1998-11-03

Exponential-13,6 (EXP-13,6) potential pammeters for 750 gases composed of 48 elements were determined and assembled in a database, referred to as the JCZS database, for use with the Jacobs Cowperthwaite Zwisler equation of state (JCZ3-EOS)~l) The EXP- 13,6 force constants were obtained by using literature values of Lennard-Jones (LJ) potential functions, by using corresponding states (CS) theory, by matching pure liquid shock Hugoniot data, and by using molecular volume to determine the approach radii with the well depth estimated from high-pressure isen- tropes. The JCZS database was used to accurately predict detonation velocity, pressure, and temperature for 50 dif- 3 Accurate predictions were also ferent explosives with initial densities ranging from 0.25 glcm3 to 1.97 g/cm . obtained for pure liquid shock Hugoniots, static properties of nitrogen, and gas detonations at high initial pressures.

Accurate and efficient calculation of response times for groundwater flow

Science.gov (United States)

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.

Towards a spectroscopically accurate set of potentials for heavy hydride laser cooling candidates: Effective core potential calculations of BaH

Energy Technology Data Exchange (ETDEWEB)

Moore, Keith; McLaughlin, Brendan M.; Lane, Ian C., E-mail: i.lane@qub.ac.uk [School of Chemistry and Chemical Engineering, Queen’s University Belfast, Stranmillis Road, Belfast BT9 5AG (United Kingdom)

2016-04-14

BaH (and its isotopomers) is an attractive molecular candidate for laser cooling to ultracold temperatures and a potential precursor for the production of ultracold gases of hydrogen and deuterium. The theoretical challenge is to simulate the laser cooling cycle as reliably as possible and this paper addresses the generation of a highly accurate ab initio {sup 2}Σ{sup +} potential for such studies. The performance of various basis sets within the multi-reference configuration-interaction (MRCI) approximation with the Davidson correction is tested and taken to the Complete Basis Set (CBS) limit. It is shown that the calculated molecular constants using a 46 electron effective core-potential and even-tempered augmented polarized core-valence basis sets (aug-pCVnZ-PP, n = 4 and 5) but only including three active electrons in the MRCI calculation are in excellent agreement with the available experimental values. The predicted dissociation energy D{sub e} for the X{sup 2}Σ{sup +} state (extrapolated to the CBS limit) is 16 895.12 cm{sup −1} (2.094 eV), which agrees within 0.1% of a revised experimental value of <16 910.6 cm{sup −1}, while the calculated r{sub e} is within 0.03 pm of the experimental result.

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

International Nuclear Information System (INIS)

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

2005-01-01

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. We 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

Accurate Classification of Chronic Migraine via Brain Magnetic Resonance Imaging

Science.gov (United States)

Schwedt, Todd J.; Chong, Catherine D.; Wu, Teresa; Gaw, Nathan; Fu, Yinlin; Li, Jing

2015-01-01

Background The International Classification of Headache Disorders provides criteria for the diagnosis and subclassification of migraine. Since there is no objective gold standard by which to test these diagnostic criteria, the criteria are based on the consensus opinion of content experts. Accurate migraine classifiers consisting of brain structural measures could serve as an objective gold standard by which to test and revise diagnostic criteria. The objectives of this study were to utilize magnetic resonance imaging measures of brain structure for constructing classifiers: 1) that accurately identify individuals as having chronic vs. episodic migraine vs. being a healthy control; and 2) that test the currently used threshold of 15 headache days/month for differentiating chronic migraine from episodic migraine. Methods Study participants underwent magnetic resonance imaging for determination of regional cortical thickness, cortical surface area, and volume. Principal components analysis combined structural measurements into principal components accounting for 85% of variability in brain structure. Models consisting of these principal components were developed to achieve the classification objectives. Ten-fold cross validation assessed classification accuracy within each of the ten runs, with data from 90% of participants randomly selected for classifier development and data from the remaining 10% of participants used to test classification performance. Headache frequency thresholds ranging from 5–15 headache days/month were evaluated to determine the threshold allowing for the most accurate subclassification of individuals into lower and higher frequency subgroups. Results Participants were 66 migraineurs and 54 healthy controls, 75.8% female, with an average age of 36 +/− 11 years. Average classifier accuracies were: a) 68% for migraine (episodic + chronic) vs. healthy controls; b) 67.2% for episodic migraine vs. healthy controls; c) 86.3% for chronic

Yrast-yrare interaction strength and bandcrossing frequency

International Nuclear Information System (INIS)

Wu, C.S.; Zeng, J.Y.

1991-01-01

Accurate particle-number-conserving calculation shows that in a single-j model the yrast-yrare interaction V is always strong and no periodic oscillation of V with the degree of shell filling is found, in contrast to the results obtained by the Hartree-Fock-Bogoliubov approximation. To understand the behavior of V and bandcrossing frequency ω c , the spin-alignment, seniority structure, configuration structure, and ''quasiparticle structure'' of the yrast and yrare bands are analyzed in detail. Calculation in a two-j model (high-j intruder orbits plus normal orbits of opposite parity) was also carried out to illustrate schematically that a weak yrast-yrare interaction may occur for certain single-particle level scheme. The coexistence of normal low-j orbits with high-j intruder orbits is indispensible for a sharp backbending observed in some realistic nuclei

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

Energy Technology Data Exchange (ETDEWEB)

Zhang, Y., E-mail: thuzhangyu@foxmail.com; Huang, S. L., E-mail: huangsling@tsinghua.edu.cn; Wang, S.; Zhao, W. [State Key Laboratory of Power Systems, Department of Electrical Engineering, Tsinghua University, Beijing 100084 (China)

2016-05-15

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.

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

International Nuclear Information System (INIS)

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

2016-01-01

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.

Nuclear charge radii of light isotopes based on frequency comb measurements

International Nuclear Information System (INIS)

Zakova, Monika

2010-01-01

Optical frequency comb technology has been used in this work for the first time to investigate the nuclear structure of light radioactive isotopes. Therefore, three laser systems were stabilized with different techniques to accurately known optical frequencies and used in two specialized experiments. Absolute transition frequency measurements of lithium and beryllium isotopes were performed with accuracy on the order of 10 -10 . Such a high accuracy is required for the light elements since the nuclear volume effect has only a 10 -9 contribution to the total transition frequency. For beryllium, the isotope shift was determined with an accuracy that is sufficient to extract information about the proton distribution inside the nucleus. A Doppler-free two-photon spectroscopy on the stable lithium isotopes 6,7 Li was performed in order to determine the absolute frequency of the 2S → 3S transition. The achieved relative accuracy of 2 x 10 -10 is improved by one order of magnitude compared to previous measurements. The results provide an opportunity to determine the nuclear charge radius of the stable and short-lived isotopes in a pure optical way but this requires an improvement of the theoretical calculations by two orders of magnitude. The second experiment presented here was performed at ISOLDE/CERN, where the absolute transition frequencies of the D 1 and D 2 lines in beryllium ions for the isotopes 7,9,10,11 Be were measured with an accuracy of about 1 MHz. Therefore, an advanced collinear laser spectroscopy technique involving two counter-propagating frequency-stabilized laser beams with a known absolute frequency was developed. The extracted isotope shifts were combined with recent accurate mass shift calculations and the root-mean square nuclear charge radii of 7,10 Be and the one-neutron halo nucleus 11 Be were determined. Obtained charge radii are decreasing from 7 Be to 10 Be and increasing again for 11 Be. While the monotone decrease can be explained by a

Calculation of the dispersion-dipole coefficients for interactions between H, He, and H2

International Nuclear Information System (INIS)

Bishop, D.M.; Pipin, J.

1993-01-01

Collisions between atoms and molecules create an induced dipole moment which, at long range separations, stems, in part, from the van der Waals interactions between the colliding species. This contribution is known as the dispersion dipole moment and is of the order R -7 , where R is the separation between particles. Although there have been several approximate calculations of the dispersion-dipole coefficients which govern this contribution, and are the counterparts to the van der Waals dispersion-energy coefficients, there have been few ab initio calculations. In this article we present highly accurate results, based on explicitly electron-correlated wave functions, for the dispersion-dipole coefficients pertaining to interactions between pairs chosen from H, He, and H 2 . We also obtain values with some of the currently used approximate formulas. A comparison shows that these values differ, in general, by a significant amount (∼20--∼40 %) from the accurate ones. We also tabulate values of the dipole--dipole-quadrupole polarizability tensor (B) for imaginary frequency (iω) for a range of frequencies appropriate to a 64-point Gauss--Legendre quadrature for H, He, and H 2 . These values were used in certain numerical integrations we made to verify our original results which had been obtained by analytic integration---they may, however, be useful in other contexts. For H--H 2 and H 2 --H 2 , these are the only ab initio calculations of the dispersion-dipole coefficients of which we are aware

Frequency dependence of polarization phase difference

International Nuclear Information System (INIS)

Rao, K.S.; Rao, Y.S.; Wang, J.R.

1993-09-01

Polarimetric AIRSAR data of July 13, 1990 acquired over Mahatango watershed area was processed for the identification of corn fields an forested areas. Polarization Phase Difference (PPD) values were computed for the corn fields at P-, L- and C- bands and studied as a function of frequency. The results compare well with the model calculations at 24 deg. incidence angle where as the locations of corn fields were computed to be at 35 deg. incidence angle. The discrepancy is attributed to lack of accurate ground truth and the undulating topography of the corn fields. Another study reported here deals with the usefulness of Polarization Index (PI) for the study of vegetation. PI was found to be dependent on frequency for corn fields where as for forest trees no such dependence was noticed. PI HH,HV is more useful parameter compared to PI HH,VV even for the study of corn fields. (author). 19 refs, 7 figs

A new model for the accurate calculation of natural gas viscosity

OpenAIRE

Xiaohong Yang; Shunxi Zhang; Weiling Zhu

2017-01-01

Viscosity of natural gas is a basic and important parameter, of theoretical and practical significance in the domain of natural gas recovery, transmission and processing. In order to obtain the accurate viscosity data efficiently at a low cost, a new model and its corresponding functional relation are derived on the basis of the relationship among viscosity, temperature and density derived from the kinetic theory of gases. After the model parameters were optimized using a lot of experimental ...

Accurate thermoelastic tensor and acoustic velocities of NaCl

Energy Technology Data Exchange (ETDEWEB)

Marcondes, Michel L., E-mail: michel@if.usp.br [Physics Institute, University of Sao Paulo, Sao Paulo, 05508-090 (Brazil); Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Shukla, Gaurav, E-mail: shukla@physics.umn.edu [School of Physics and Astronomy, University of Minnesota, Minneapolis, 55455 (United States); Minnesota supercomputer Institute, University of Minnesota, Minneapolis, 55455 (United States); Silveira, Pedro da [Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Wentzcovitch, Renata M., E-mail: wentz002@umn.edu [Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Minnesota supercomputer Institute, University of Minnesota, Minneapolis, 55455 (United States)

2015-12-15

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

The accurate calculation about p(p-bar)→p(p-bar)' differential cross-section of the renormalized π0 chain propagator

International Nuclear Information System (INIS)

Jiang Zaifu; Jingchu Univ. of Technology, Jingmen; Fang Zhenyun; Chen Wensuo; Xu Jin; Yi Junmei

2008-01-01

In the Lorentz coupling model of strong interaction between neutral meson π 0 and N-N-bar, we have strictly analytic calculated the scattering differential cross-section of p-(p-bar) about the π 0 renormalized chained propagator and obtained accurate theoretical outcome. Moreover, after comparing with the differential cross- section of π 0 tree propagator, we have obtained related radiation correction outcome. All these, we have done, can be reference for further researching p-(p-bar) elastic collision at high, middle or low ergo region and description Lorentz invariant coupling model theory with strong interaction. (authors)

An improved Q estimation approach: the weighted centroid frequency shift method

Science.gov (United States)

Li, Jingnan; Wang, Shangxu; Yang, Dengfeng; Dong, Chunhui; Tao, Yonghui; Zhou, Yatao

2016-06-01

Seismic wave propagation in subsurface media suffers from absorption, which can be quantified by the quality factor Q. Accurate estimation of the Q factor is of great importance for the resolution enhancement of seismic data, precise imaging and interpretation, and reservoir prediction and characterization. The centroid frequency shift method (CFS) is currently one of the most commonly used Q estimation methods. However, for seismic data that contain noise, the accuracy and stability of Q extracted using CFS depend on the choice of frequency band. In order to reduce the influence of frequency band choices and obtain Q with greater precision and robustness, we present an improved CFS Q measurement approach—the weighted CFS method (WCFS), which incorporates a Gaussian weighting coefficient into the calculation procedure of the conventional CFS. The basic idea is to enhance the proportion of advantageous frequencies in the amplitude spectrum and reduce the weight of disadvantageous frequencies. In this novel method, we first construct a Gauss function using the centroid frequency and variance of the reference wavelet. Then we employ it as the weighting coefficient for the amplitude spectrum of the original signal. Finally, the conventional CFS is adopted for the weighted amplitude spectrum to extract the Q factor. Numerical tests of noise-free synthetic data demonstrate that the WCFS is feasible and efficient, and produces more accurate results than the conventional CFS. Tests for noisy synthetic data indicate that the new method has better anti-noise capability than the CFS. The application to field vertical seismic profile (VSP) data further demonstrates its validity5.

The Effect of an Added Mass on the Frequency Shifts of a Clamped-Clamped Microbeam for Bio-Mass Detection

KAUST Repository

Bouchaala, Adam M.

2016-12-05

We present analytical formulations to calculate the induced resonance frequency shifts of electrically actuated clamped-clamped microbeams due to an added mass. Based on the Euler-Bernoulli beam theory, we investigate the linear dynamic responses of the beams added masses, which are modeled as discrete point masses. Analytical expressions based on perturbation techniques and a one-mode Galerkin approximation are developed to calculate accurately the frequency shifts under a DC voltage as a function of the added mass and position. The analytical results are compared to numerical solution of the eigenvalue problem. Results are shown for the fundamental as well as the higher-order modes of the beams. The results indicate a significant increase in the frequency shift, and hence the sensitivity of detection, when scaling down to nano scale and using higher-order modes.

The Effect of an Added Mass on the Frequency Shifts of a Clamped-Clamped Microbeam for Bio-Mass Detection

KAUST Repository

Bouchaala, Adam M.; Nayfeh, Ali H.; Younis, Mohammad I.

2016-01-01

We present analytical formulations to calculate the induced resonance frequency shifts of electrically actuated clamped-clamped microbeams due to an added mass. Based on the Euler-Bernoulli beam theory, we investigate the linear dynamic responses of the beams added masses, which are modeled as discrete point masses. Analytical expressions based on perturbation techniques and a one-mode Galerkin approximation are developed to calculate accurately the frequency shifts under a DC voltage as a function of the added mass and position. The analytical results are compared to numerical solution of the eigenvalue problem. Results are shown for the fundamental as well as the higher-order modes of the beams. The results indicate a significant increase in the frequency shift, and hence the sensitivity of detection, when scaling down to nano scale and using higher-order modes.

Accurate first principles calculation of many-body interactions

International Nuclear Information System (INIS)

Tawa, G.J.; Moskowitz, J.W.; Schmidt, K.E.

1991-01-01

This paper reports on the electronic structure Schrodinger equation that is solved for the van der Waals complexes spin-polarized H 2 and H 3 , and the closed-shell systems He 2 and He 3 by Monte Carlo methods. Two types of calculations are performed, variational Monte Carlo, which gives an upper bound to the eigenvalue of the Schrodinger equation, and Green's function Monte Carlo, which can solve the Schrodinger equation exactly within statistical sampling errors. The simulations are carried out on an ETA-10 supercomputer, and already existing computer codes were extensively modified to ensure highly efficient coding. A major component of the computations was the development of highly optimized many-electron wave functions. The results from the variational Monte Carlo simulations are reported for both the two- and three-body interaction energies

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

DEFF Research Database (Denmark)

Castelli, Ivano Eligio; Hüser, Falco; Pandey, Mohnish

2014-01-01

Electronic bandgap calculations are presented for 2400 experimentally known materials from the Materials Project database and the bandgaps, obtained with different types of functionals within density functional theory and (partial) self-consistent GW approximation, are compared for 20 randomly...

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

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

Radhakrishnan, Archana; Murugesan, Dr V.

2014-01-01

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

Calculation of the Instream Ecological Flow of the Wei River Based on Hydrological Variation

Directory of Open Access Journals (Sweden)

Shengzhi Huang

2014-01-01

Full Text Available It is of great significance for the watershed management department to reasonably allocate water resources and ensure the sustainable development of river ecosystems. The greatly important issue is to accurately calculate instream ecological flow. In order to precisely compute instream ecological flow, flow variation is taken into account in this study. Moreover, the heuristic segmentation algorithm that is suitable to detect the mutation points of flow series is employed to identify the change points. Besides, based on the law of tolerance and ecological adaptation theory, the maximum instream ecological flow is calculated, which is the highest frequency of the monthly flow based on the GEV distribution and very suitable for healthy development of the river ecosystems. Furthermore, in order to guarantee the sustainable development of river ecosystems under some bad circumstances, minimum instream ecological flow is calculated by a modified Tennant method which is improved by replacing the average flow with the highest frequency of flow. Since the modified Tennant method is more suitable to reflect the law of flow, it has physical significance, and the calculation results are more reasonable.

Whole core burnup calculations using `MCNP`

Energy Technology Data Exchange (ETDEWEB)

Haran, O; Shaham, Y [Israel Atomic Energy Commission, Beersheba (Israel). Nuclear Research Center-Negev

1996-12-01

Core parameters such as the reactivity, the power distribution and different reactivity coefficients calculated in simulations play an important role in the nuclear reactor handling. Operational safety margins are decided upon, based on the calculated parameters. Thus, the ability to accurately calculate those parameters is of uppermost importance. Such ability exists for fresh cores, using the Monte-Carlo method. The change in the core parameters that results from the core burnup is nowadays calculated within transport codes that simplifies the transport process by using approximations such as the diffusion approximation. The inaccuracy in the burned core parameters arising from the use of such approximations is hard to quantify, leading to an increased gap between the operational routines and the safety limits. A Monte Carlo transport code that caries out accurate static calculations in three dimensional geometries using continuous-energy neutron cross-section data such as the MCNP can be used to generate accurate reaction rates for burnup purposes. Monte Carlo method is statistical by nature, so that the reaction rates calculated will be accurate only to a certain known extent. The purpose of this work was to create a burnup routine that uses the capabilities of the Monte Carlo based MCNP code. It should be noted that burnup using Monte Carlo has been reported in the literatures, but this work is the result of an independent effort (authors).

Whole core burnup calculations using 'MCNP'

International Nuclear Information System (INIS)

Haran, O.; Shaham, Y.

1996-01-01

Core parameters such as the reactivity, the power distribution and different reactivity coefficients calculated in simulations play an important role in the nuclear reactor handling. Operational safety margins are decided upon, based on the calculated parameters. Thus, the ability to accurately calculate those parameters is of uppermost importance. Such ability exists for fresh cores, using the Monte-Carlo method. The change in the core parameters that results from the core burnup is nowadays calculated within transport codes that simplifies the transport process by using approximations such as the diffusion approximation. The inaccuracy in the burned core parameters arising from the use of such approximations is hard to quantify, leading to an increased gap between the operational routines and the safety limits. A Monte Carlo transport code that caries out accurate static calculations in three dimensional geometries using continuous-energy neutron cross-section data such as the MCNP can be used to generate accurate reaction rates for burnup purposes. Monte Carlo method is statistical by nature, so that the reaction rates calculated will be accurate only to a certain known extent. The purpose of this work was to create a burnup routine that uses the capabilities of the Monte Carlo based MCNP code. It should be noted that burnup using Monte Carlo has been reported in the literatures, but this work is the result of an independent effort (authors)

Using a Combination of FEM and Perturbation Method in Frequency Split Calculation of a Nearly Axisymmetric Shell with Middle Surface Shape Defect

Directory of Open Access Journals (Sweden)

D. S. Vakhlyarskiy

2016-01-01

Full Text Available This paper proposes a method to calculate the splitting of natural frequency of the shell of hemispherical resonator gyro. (HRG. The paper considers splitting that arises from the small defect of the middle surface, which makes the resonator different from the rotary shell. The presented method is a combination of the perturbation method and the finite element method. The method allows us to find the frequency splitting caused by defects in shape, arbitrary distributed in the circumferential direction. This is achieved by calculating the perturbations of multiple natural frequencies of the second and higher orders. The proposed method allows us to calculate the splitting of multiple frequencies for the shell with the meridian of arbitrary shape.A developed finite element is an annular element of the shell and has two nodes. Projections of movements are used on the axis of the global cylindrical system of coordinates, as the unknown. To approximate the movements are used polynomials of the second degree. Within the finite element the geometric characteristics are arranged in a series according to the small parameter of perturbations of the middle surface geometry.Movements on the final element are arranged in series according to the small parameter, and in a series according to circumferential angle. With computer used to implement the method, three-dimensional arrays are used to store the perturbed quantities. This allows the use of regular expressions for the mass and stiffness matrices, when building the finite element, instead of analytic dependencies for each perturbation of these matrices of the required order with desirable mathematical operations redefined in accordance with the perturbation method.As a test task, is calculated frequency splitting of non-circular cylindrical resonator with Navier boundary conditions. The discrepancy between the results and semi-analytic solution to this problem is less than 1%. For a cylindrical shell is

CALCULATION OF CONTROL CIRCUITS IN FREQUENCY DOMAIN USING SCILAB ENVIRONEMNT

Directory of Open Access Journals (Sweden)

Chioncel Petru

2014-10-01

Full Text Available The paper presents the computing of control circuits in the frequency domain, starting from the mathematical model of the frequency response H(jw obtained from the transfer function H(s where the operational variable keeps just the image part. For PT1 and PT2 elements, using Scilab, the geometrical place is illustrated and the frequency diagrams are determinate for different duping constants (PT2. The logarithmic frequency diagrams (Bode, determine the amplitude and phase reserve for a control circuits with three PT1 elements.

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

Science.gov (United States)

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.

Calculation and simulation on mid-spatial frequency error in continuous polishing

International Nuclear Information System (INIS)

Xie Lei; Zhang Yunfan; You Yunfeng; Ma Ping; Liu Yibin; Yan Dingyao

2013-01-01

Based on theoretical model of continuous polishing, the influence of processing parameters on the polishing result was discussed. Possible causes of mid-spatial frequency error in the process were analyzed. The simulation results demonstrated that the low spatial frequency error was mainly caused by large rotating ratio. The mid-spatial frequency error would decrease as the low spatial frequency error became lower. The regular groove shape was the primary reason of the mid-spatial frequency error. When irregular and fitful grooves were adopted, the mid-spatial frequency error could be lessened. Moreover, the workpiece swing could make the polishing process more uniform and reduce the mid-spatial frequency error caused by the fix-eccentric plane polishing. (authors)

Low frequency phase signal measurement with high frequency squeezing

OpenAIRE

Zhai, Zehui; Gao, Jiangrui

2011-01-01

We calculate the utility of high-frequency squeezed-state enhanced two-frequency interferometry for low-frequency phase measurement. To use the high-frequency sidebands of the squeezed light, a two-frequency intense laser is used in the interferometry instead of a single-frequency laser as usual. We find that the readout signal can be contaminated by the high-frequency phase vibration, but this is easy to check and avoid. A proof-of-principle experiment is in the reach of modern quantum optic...

Time versus frequency domain calculation of the main building complex of the VVER 440/213 NPP PAKS

International Nuclear Information System (INIS)

Katona, T.; Ratkai, S.; Halbritter, A.; Krutzik, N.J.; Schuetz, W.

1995-01-01

Various dynamic analyses were conducted for the main building complex of the VVER 440/213 PAKS in order to determine the dynamic response and assess the aseismic capacity of this nuclear power plant. Different types of mathematical models for idealizing the soil and the building structures were used. The main goal of the study presented here was to demonstrate the effects of different procedures for consideration of soil-structure interaction on the dynamic response of the structures mentioned above. The analyses were based on appropriate mathematical models of the coupled vibration structures (reactor building, turbine hall, intermediate building structures) and the layered soil. On the basis of this study, it can be concluded that substructure models using frequency-independent impedances and cut-off of modal damping usually provide conservative results. Complex models which allow the soil-soil and the structure or by frequency-dependent impedances) provide more accurate results. The latter approach results in more efficient designs which are not only safe but also economical. (author). 7 refs., 15 figs

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

Science.gov (United States)

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

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

Science.gov (United States)

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

A High-Precision Time-Frequency Entropy Based on Synchrosqueezing Generalized S-Transform Applied in Reservoir Detection

Directory of Open Access Journals (Sweden)

Hui Chen

2018-06-01

Full Text Available According to the fact that high frequency will be abnormally attenuated when seismic signals travel across reservoirs, a new method, which is named high-precision time-frequency entropy based on synchrosqueezing generalized S-transform, is proposed for hydrocarbon reservoir detection in this paper. First, the proposed method obtains the time-frequency spectra by synchrosqueezing generalized S-transform (SSGST, which are concentrated around the real instantaneous frequency of the signals. Then, considering the characteristics and effects of noises, we give a frequency constraint condition to calculate the entropy based on time-frequency spectra. The synthetic example verifies that the entropy will be abnormally high when seismic signals have an abnormal attenuation. Besides, comparing with the GST time-frequency entropy and the original SSGST time-frequency entropy in field data, the results of the proposed method show higher precision. Moreover, the proposed method can not only accurately detect and locate hydrocarbon reservoirs, but also effectively suppress the impact of random noises.

Radio frequency identification and time-driven activity based costing:RFID-TDABC application in warehousing

OpenAIRE

Bahr, Witold; Price, Brian J

2016-01-01

Purpose: This paper extends the use of Radio Frequency Identification (RFID) data for accounting of warehouse costs and services. Time Driven Activity Based Costing (TDABC) methodology is enhanced with the real-time collected RFID data about duration of warehouse activities. This allows warehouse managers to have accurate and instant calculations of costs. The RFID enhanced TDABC (RFID-TDABC) is proposed as a novel application of the RFID technology. Research Approach: Application of RFID-TDA...

Nuclear charge radii of light isotopes based on frequency comb measurements

Energy Technology Data Exchange (ETDEWEB)

Zakova, Monika

2010-02-11

Optical frequency comb technology has been used in this work for the first time to investigate the nuclear structure of light radioactive isotopes. Therefore, three laser systems were stabilized with different techniques to accurately known optical frequencies and used in two specialized experiments. Absolute transition frequency measurements of lithium and beryllium isotopes were performed with accuracy on the order of 10{sup -10}. Such a high accuracy is required for the light elements since the nuclear volume effect has only a 10{sup -9} contribution to the total transition frequency. For beryllium, the isotope shift was determined with an accuracy that is sufficient to extract information about the proton distribution inside the nucleus. A Doppler-free two-photon spectroscopy on the stable lithium isotopes {sup 6,7}Li was performed in order to determine the absolute frequency of the 2S {yields} 3S transition. The achieved relative accuracy of 2 x 10{sup -10} is improved by one order of magnitude compared to previous measurements. The results provide an opportunity to determine the nuclear charge radius of the stable and short-lived isotopes in a pure optical way but this requires an improvement of the theoretical calculations by two orders of magnitude. The second experiment presented here was performed at ISOLDE/CERN, where the absolute transition frequencies of the D{sub 1} and D{sub 2} lines in beryllium ions for the isotopes {sup 7,9,10,11}Be were measured with an accuracy of about 1 MHz. Therefore, an advanced collinear laser spectroscopy technique involving two counter-propagating frequency-stabilized laser beams with a known absolute frequency was developed. The extracted isotope shifts were combined with recent accurate mass shift calculations and the root-mean square nuclear charge radii of {sup 7,10}Be and the one-neutron halo nucleus {sup 11}Be were determined. Obtained charge radii are decreasing from {sup 7}Be to {sup 10}Be and increasing again for

Accurate and approximate thermal rate constants for polyatomic chemical reactions

International Nuclear Information System (INIS)

Nyman, Gunnar

2007-01-01

In favourable cases it is possible to calculate thermal rate constants for polyatomic reactions to high accuracy from first principles. Here, we discuss the use of flux correlation functions combined with the multi-configurational time-dependent Hartree (MCTDH) approach to efficiently calculate cumulative reaction probabilities and thermal rate constants for polyatomic chemical reactions. Three isotopic variants of the H 2 + CH 3 → CH 4 + H reaction are used to illustrate the theory. There is good agreement with experimental results although the experimental rates generally are larger than the calculated ones, which are believed to be at least as accurate as the experimental rates. Approximations allowing evaluation of the thermal rate constant above 400 K are treated. It is also noted that for the treated reactions, transition state theory (TST) gives accurate rate constants above 500 K. TST theory also gives accurate results for kinetic isotope effects in cases where the mass of the transfered atom is unchanged. Due to neglect of tunnelling, TST however fails below 400 K if the mass of the transferred atom changes between the isotopic reactions

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

Science.gov (United States)

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.

Ulysses: accurate detection of low-frequency structural variations in large insert-size sequencing libraries.

Science.gov (United States)

Gillet-Markowska, Alexandre; Richard, Hugues; Fischer, Gilles; Lafontaine, Ingrid

2015-03-15

The detection of structural variations (SVs) in short-range Paired-End (PE) libraries remains challenging because SV breakpoints can involve large dispersed repeated sequences, or carry inherent complexity, hardly resolvable with classical PE sequencing data. In contrast, large insert-size sequencing libraries (Mate-Pair libraries) provide higher physical coverage of the genome and give access to repeat-containing regions. They can thus theoretically overcome previous limitations as they are becoming routinely accessible. Nevertheless, broad insert size distributions and high rates of chimerical sequences are usually associated to this type of libraries, which makes the accurate annotation of SV challenging. Here, we present Ulysses, a tool that achieves drastically higher detection accuracy than existing tools, both on simulated and real mate-pair sequencing datasets from the 1000 Human Genome project. Ulysses achieves high specificity over the complete spectrum of variants by assessing, in a principled manner, the statistical significance of each possible variant (duplications, deletions, translocations, insertions and inversions) against an explicit model for the generation of experimental noise. This statistical model proves particularly useful for the detection of low frequency variants. SV detection performed on a large insert Mate-Pair library from a breast cancer sample revealed a high level of somatic duplications in the tumor and, to a lesser extent, in the blood sample as well. Altogether, these results show that Ulysses is a valuable tool for the characterization of somatic mosaicism in human tissues and in cancer genomes. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

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

Science.gov (United States)

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.

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

Energy Technology Data Exchange (ETDEWEB)

Radhakrishnan, Archana, E-mail: anju.archana@gmail.com [B.Tech, Engineering Physics, National Institute Of Technology, Calicut (India); Murugesan, Dr V., E-mail: murugesh@serc.iisc.in [Assistant Professor, Supercomputer Education and Research Centre, Indian Institute of Science, Bangalore (India)

2014-10-15

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.

Collision frequency of Lennard-Jones fluids at high densities by equilibrium molecular dynamics simulation

International Nuclear Information System (INIS)

Adebayo, G.A.; Anusionwu, B.C.; Njah, A.N.; Adeniran, O.J.; Mathew, B.; Sunmonu, R.S.

2009-01-01

Arising from the inability of theoretical calculations to give accurate descriptions of (shear) viscosity in rare gases at high densities, we investigated the likely cause of discrepancy between theory and experiments. Molecular Dynamics simulations were performed to calculate transport coefficients and collision frequency of rare gases at high densities and different temperatures using a Lennard-Jones modelled pair potential. The results, when compared with experiments show an underestimation of the viscosity calculated through the Green-Kubo formalism, but in agreement with some other calculations performed by other groups. In the present work the origin of the underestimation is considered. Analyses of the transport coefficients show a very high collision frequency which suggests an atom may spend much less time in the neighbourhood of the fields of force of another atom and that the distribution in the systems studied adjusts itself to a nearly Maxwellian type which resulted in a locally and temporarily slowly varying temperature. We show that the time spent in the fields of force is so small compared with relaxation time thereby leading to a possible reduction in local velocity auto-correlation between atoms. (author)

Low frequency electric and magnetic fields

Science.gov (United States)

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.

Calculation of the resonance frequency change for a cavity charged by a plasma with or without a static magnetic field

International Nuclear Information System (INIS)

Melin, G.

1967-03-01

In the mere case of a cold plasma with or without static magnetic field, are given two methods of calculation of resonance frequency shift and absorption in a cylindrical cavity crossed by a plasma column: 1. A perturbation method, already known and used for electronic density measurements is restated and its application is used for several high frequency cavity modes. 2. An exact method employing Maxwell's equations, which however necessitates a computer, is compared with the first one; it permits a determination of the validity limits of the perturbation method and to draw conclusions, [fr

Accurate lithography simulation model based on convolutional neural networks

Science.gov (United States)

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.

On-electrode autonomous current generator for multi-frequency EIT

International Nuclear Information System (INIS)

Jivet, I; Dragoi, B

2008-01-01

The paper presents an autonomous programmable current generator module for multi-frequency EIT systems. The module incorporates all stages from the sine wave generation with frequency and amplitude tuning, D/A converter and filter, a high output resistance voltage-to-current converter to the associated digital communication and control. The paper presents in depth the original digital quadrature signal generator and the output current generator with a high resistance. The other main blocks of the design use current practice specifications, since recent technological solutions proposed in the literature were found appropriate. The proposed signal generator circuit, characterized by a very low complexity, is analyzed in its capacity to produce multiple accurate signals up to 1 MHz in frequency. The precision output current source uses a modified current conveyor of type CCII with a high output resistance and low distortion. The output current frequency spectrum and linearity parameters obtained in the simulations are also described. The simulation results indicate a good linearity and high output resistance with an acceptable output voltage swing. The calculated performance parameters are validated with simulations, and future work for the prototype fabrication of the IC is outlined

Monte Carlo calculations of resonance radiative transfer through a semi-infinite atmosphere

International Nuclear Information System (INIS)

Slater, G.; Salpeter, E.E.; Wasserman, I.

1982-01-01

The results of Monte Carlo calculations of radiative transfer through a semi-infinite plane-parallel atmosphere of resonant scatterers are presented. With a photon source at optical depth tau/sub ES/ we model the semi-infinite geometry by embedding a perfectly reflecting mirror at depth tau/sub MS/+tau/sub ES/. Although some quantities characterizing the emergent photons diverge as tau/sub MS/→infinity, the mean number of scatters, N/sub ES/, and path length, L/sub ES/, accumulated between the source and the edge of the atmosphere converge. Accurate results of N/sub ES/, L/sub ES/, X/sub pk/, the most probable frequency shift of the escaping photons, and tau/sub LAST/, the mean optical depth at which they last scatter, are obtained by choosing tau/sub MS/ = 4tau/sub ES/. Approximate analytic calculations of N/sub ES/, L/sub ES/, N, the mean total number of scatters undergone by escaping photons, L, their mean total path length, and , their mean (absolute) frequency shift, are presented for a symmetric slab with αtau/sub ES/>>1 and tau/sub MS/>>tau/sub ES/. Analogous calculations for an asymmetric slab are discussed. Analytic fitting formulae for N/sub ES/, L/sub ES/, X/sub pk/, and tau/sub LAST/ are given

Time-Frequency Analysis of the Dispersion of Lamb Modes

Science.gov (United States)

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.

High accurate time system of the Low Latitude Meridian Circle.

Science.gov (United States)

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.

Analytical study of the frequency shifts of micro and nano clamped–clamped beam resonators due to an added mass

KAUST Repository

Bouchaala, Adam M.

2016-03-18

We present analytical formulations to calculate the induced resonance frequency shifts of electrically actuated clamped–clamped micro and nano (Carbon nanotube) beams due to an added mass. Based on the Euler–Bernoulli beam theory, we investigate the linear dynamic responses of the beams added masses, which are modeled as discrete point masses. Analytical expressions based on perturbation techniques and a one-mode Galerkin approximation are developed to calculate accurately the frequency shifts under a DC voltage as a function of the added mass and position. The analytical results are compared to numerical solution of the eigenvalue problem. Results are shown for the fundamental as well as the higher-order modes of the beams. The results indicate a significant increase in the frequency shift, and hence the sensitivity of detection, when scaling down to nano scale and using higher-order modes. © 2016 Springer Science+Business Media Dordrecht

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

Science.gov (United States)

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.

Radio-Frequency Tank Eigenmode Sensor for Propellant Quantity Gauging

Science.gov (United States)

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

Frequency lock of a dye laser emission on iron atomic line top

International Nuclear Information System (INIS)

Durand, P.

1995-03-01

The aim of this thesis is to realize a frequency lock of a dye laser emission on iron atomic line top. To reach that goal, the author first presents the calculation of atomic vapour density by means of laser absorption ratio measure and studies the dye laser working. It is then necessary to find a device giving the required precision on the frequency of the absorption line choosen. It is obtained thanks to the atomic line reconstitution by optogalvanic effect which gives the reference. Besides, the author presents the necessity of a laser emission power regulation which is obtained thanks to a device including an acoustic and optic modulator. A reliable and accurate captor is choosen and adjusted testing various hollow cathode lamps. The method to obtain the frequency lock of laser emission on iron atomic line top is described. (TEC). 18 refs., 64 figs

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

Science.gov (United States)

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.

Calculation procedure of temperature carditions of building-up and high frequency current brazing of articles of complex shape

International Nuclear Information System (INIS)

Ivnitskij, B.Ya.

1984-01-01

A technique of calculating the temperature regime of building-up and high frequency current brazing of articles of complex shape is suggested. The technique consists in division of complex detail into several simple components. Heat balances equation is compiled for each of them taking into account the heat exchange with other elements. It is possible to determine optimum regimes for heating and cooling rather efficiently using a computer

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

Science.gov (United States)

Homayoon, Zahra

2014-09-28

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO(+)(H2O) cluster is reported. The PES is based on fitting of roughly 32,000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO(+)(H2O) and NO(+)(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO(+)(H2O) and NO(+)(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO(+)(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

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

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

Homayoon, Zahra

2014-01-01

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

Thermal-Diffusivity-Based Frequency References in Standard CMOS

NARCIS (Netherlands)

Kashmiri, S.M.

2012-01-01

In recent years, a lot of research has been devoted to the realization of accurate integrated frequency references. A thermal-diffusivity-based (TD) frequency reference provides an alternative method of on-chip frequency generation in standard CMOS technology. A frequency-locked loop locks the

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

Science.gov (United States)

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.

Calculation of the intrinsic spectral density of current fluctuations in nanometric Schottky-barrier diodes at terahertz frequencies

Energy Technology Data Exchange (ETDEWEB)

Mahi, F.Z. [Science and Technology Institute, University of Bechar, 08000 Bechar (Algeria)], E-mail: fati_zo_mahi2002@yahoo.fr; Helmaoui, A. [Science and Technology Institute, University of Bechar, 08000 Bechar (Algeria); Varani, L. [Institut d' Electronique du Sud (CNRS UMR 5214), Universite Montpellier II, 34095 Montpellier (France); Shiktorov, P.; Starikov, E.; Gruzhinskis, V. [Semiconductor Physics Institute, 01108 Vilnius (Lithuania)

2008-10-01

An analytical model for the noise spectrum of nanometric Schottky-barrier diodes (SBD) is developed. The calculated frequency dependence of the spectral density of current fluctuations exhibits resonances in the terahertz domain which are discussed and analyzed as functions of the length of the diode, free carrier concentration, length of the depletion region and applied voltage. A good agreement obtained with direct Monte Carlo simulations of GaAs SBDs operating from barrier-limited to flat-band conditions fully validates the proposed approach.

Wind power limit calculation basedon frequency deviation using Matlab

International Nuclear Information System (INIS)

Santos Fuentefria, Ariel; Salgado Duarte, Yorlandis; MejutoFarray, Davis

2017-01-01

The utilization of the wind energy for the production of electricity it’s a technology that has promoted itself in the last years, like an alternative before the environmental deterioration and the scarcity of the fossil fuels. When the power generation of wind energy is integrated into the electrical power systems, maybe take place problems in the frequency stability due to, mainly, the stochastic characteristic of the wind and the impossibility of the wind power control on behalf of the dispatchers. In this work, is make an analysis of frequency deviation when the wind power generation rise in an isolated electrical power system. This analysis develops in a computerized frame with the construction of an algorithm using Matlab, which allowed to make several simulations in order to obtain the frequency behavior for different loads and wind power conditions. Besides, it was determined the wind power limit for minimum, medium and maximum load. The results show that the greatest values on wind power are obtained in maximum load condition. However, the minimum load condition limit the introduction of wind power into the system. (author)

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

Opacity calculations for laser plasma applications

International Nuclear Information System (INIS)

Magee, N.H. Jr.

1986-01-01

The Los Alamos LTE light element detailed configuration opacity code (LEDCOP) has been revised to provide more accurate absorption coefficients and group means for modern radiation-hydrodynamic codes. The new group means will be especially useful for computing the transport of thermal radiation from laser deposition. The principal improvement is the inclusion of a complete set of accurate and internally consistent LS term energies and oscillator strengths in both the EOS and absorption coefficients. Selected energies and oscillator strengths were calculated from a Hartree-Fock code, then fitted by a quantum defect method. This allowed transitions at all wavelengths to be treated consistently and accurately instead of being limited to wavelength regions covered by experimental observations or isolated theoretical calculations. A second improvement is the use of more accurate photoionization cross sections for excited as well as ground state configurations. These cross sections are now more consistent with the bound-bound oscillator strengths, leading to a smooth transition across the continuum limit. Results will be presented showing the agreement of the LS term energies and oscillator strengths with observed values. The new absorption coefficients will be compared with previous calculations. 5 refs., 9 figs., 1 tab

A systematic study of ball passing frequencies based on dynamic modeling of rolling ball bearings with localized surface defects

Science.gov (United States)

Niu, Linkai; Cao, Hongrui; He, Zhengjia; Li, Yamin

2015-11-01

Ball passing frequencies (BPFs) are very important features for condition monitoring and fault diagnosis of rolling ball bearings. The ball passing frequency on outer raceway (BPFO) and the ball passing frequency on inner raceway (BPFI) are usually calculated by two well-known kinematics equations. In this paper, a systematic study of BPFs of rolling ball bearings is carried out. A novel method for accurately calculating BPFs based on a complete dynamic model of rolling ball bearings with localized surface defects is proposed. In the used dynamic model, three-dimensional motions, relative slippage, cage effects and localized surface defects are all considered. Moreover, localized surface defects are modeled accurately with consideration of the finite size of the ball, the additional clearance due to material absence, and changes of contact force directions. The reasonability of the proposed method for the prediction of dynamic behaviors of actual ball bearings with localized surface defects and for the calculation of BPFs is discussed by investigating the motion characteristics of a ball when it rolls through a defect. Parametric investigation shows that the shaft speed, external loads, the friction coefficient, raceway groove curvature factors, the initial contact angle, and defect sizes have great effects on BPFs. For a loaded ball bearing, the combination of rolling and sliding in contact region occurs, and the BPFs calculated by simple kinematical relationships are inaccurate, especially for high speed, low external load, and large initial contact angle conditions where severe skidding occurs. The hypothesis that the percentage variation of the spacing between impulses in a defective ball bearing was about 1-2% reported in previous investigations can be satisfied only for the conditions where the skidding effect in a bearing is slight. Finally, the proposed method is verified with two experiments.

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

Science.gov (United States)

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

Frequency Response Analysis Tool

Energy Technology Data Exchange (ETDEWEB)

Etingov, Pavel V. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Kosterev, Dmitry [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Dai, T. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

2014-12-01

Frequency response has received a lot of attention in recent years at the national level, which culminated in the development and approval of North American Electricity Reliability Corporation (NERC) BAL-003-1 Frequency Response and Frequency Bias Setting Reliability Standard. This report is prepared to describe the details of the work conducted by Pacific Northwest National Laboratory (PNNL) in collaboration with the Bonneville Power Administration and Western Electricity Coordinating Council (WECC) Joint Synchronized Information Subcommittee (JSIS) to develop a frequency response analysis tool (FRAT). The document provides the details on the methodology and main features of the FRAT. The tool manages the database of under-frequency events and calculates the frequency response baseline. Frequency response calculations are consistent with frequency response measure (FRM) in NERC BAL-003-1 for an interconnection and balancing authority. The FRAT can use both phasor measurement unit (PMU) data, where available, and supervisory control and data acquisition (SCADA) data. The tool is also capable of automatically generating NERC Frequency Response Survey (FRS) forms required by BAL-003-1 Standard.

Quasi-static analysis of flexible pavements based on predicted frequencies using Fast Fourier Transform and Artificial Neural Network

Directory of Open Access Journals (Sweden)

Ali Reza Ghanizadeh

2018-01-01

Full Text Available New trend in design of flexible pavements is mechanistic-empirical approach. The first step for applying this method is analyzing the pavement structure for several times and computation of critical stresses and strains, which needs a fast analysis method with good accuracy. This paper aims to introduce a new rapid pavement analysis approach, which can consider the history of loading and rate effect. To this end, 1200 flexible pavement sections were analyzed, and equivalent frequencies (EF were calculated using Fast Fourier Transform (FFT method at various depths of asphalt layer. A nonlinear regression equation has been presented for determining EF at different depths of asphalt layer. For more accurate predicting of EF at low frequencies, a feed-forward Artificial Neural Network (ANN was employed, which allows accurate prediction of EF. The frequencies obtained by the proposed regression equation and ANN were compared with frequencies observed in Virginia Smart Road project, and it was found that there is a good agreement between observed and predicted frequencies. Comparison of quasi-static analysis of flexible pavements by frequencies obtained using FFT method and full dynamic analysis by 3D-Move program approves that the critical responses of pavement computed by proposed quasi-static analysis approach are comparable to critical responses computed using full dynamic analysis. Keywords: Equivalent frequency, Fast Fourier Transform (FFT, Pavement quasi-static analysis, Dynamic modulus, Artificial Neural Network (ANN

Dispersion calculation method based on S-transform and coordinate rotation for Love channel waves with two components

Science.gov (United States)

Feng, Lei; Zhang, Yugui

2017-08-01

Dispersion analysis is an important part of in-seam seismic data processing, and the calculation accuracy of the dispersion curve directly influences pickup errors of channel wave travel time. To extract an accurate channel wave dispersion curve from in-seam seismic two-component signals, we proposed a time-frequency analysis method based on single-trace signal processing; in addition, we formulated a dispersion calculation equation, based on S-transform, with a freely adjusted filter window width. To unify the azimuth of seismic wave propagation received by a two-component geophone, the original in-seam seismic data undergoes coordinate rotation. The rotation angle can be calculated based on P-wave characteristics, with high energy in the wave propagation direction and weak energy in the vertical direction. With this angle acquisition, a two-component signal can be converted to horizontal and vertical directions. Because Love channel waves have a particle vibration track perpendicular to the wave propagation direction, the signal in the horizontal and vertical directions is mainly Love channel waves. More accurate dispersion characters of Love channel waves can be extracted after the coordinate rotation of two-component signals.

Benchmark calculations on resonance absorption by 238U in a PWR pin-cell geometry

International Nuclear Information System (INIS)

Kruijf, W.J.M. de; Janssen, A.J.

1993-12-01

Very accurate Monte Carlo calculations with MCNP have been performed to serve as a reference for benchmark calculations on resonance absorption by 238 U in a typical PWR pin-cell geometry. Calculations with the energy-pointwise slowing down code ROLAIDS-CPM show that this code calculates the resonance absorption accurately. Calculations with the multigroup discrete ordinates code XSDRN show that accurate results can only be achieved with a very fine energy mesh. (orig.)

High-frequency homogenization of zero frequency stop band photonic and phononic crystals

CERN Document Server

Antonakakis, Tryfon; Guenneau, Sebastien

2013-01-01

We present an accurate methodology for representing the physics of waves, for periodic structures, through effective properties for a replacement bulk medium: This is valid even for media with zero frequency stop-bands and where high frequency phenomena dominate. Since the work of Lord Rayleigh in 1892, low frequency (or quasi-static) behaviour has been neatly encapsulated in effective anisotropic media. However such classical homogenization theories break down in the high-frequency or stop band regime. Higher frequency phenomena are of significant importance in photonics (transverse magnetic waves propagating in infinite conducting parallel fibers), phononics (anti-plane shear waves propagating in isotropic elastic materials with inclusions), and platonics (flexural waves propagating in thin-elastic plates with holes). Fortunately, the recently proposed high-frequency homogenization (HFH) theory is only constrained by the knowledge of standing waves in order to asymptotically reconstruct dispersion curves an...

A method of accurate determination of voltage stability margin

Energy Technology Data Exchange (ETDEWEB)

Wiszniewski, A.; Rebizant, W. [Wroclaw Univ. of Technology, Wroclaw (Poland); Klimek, A. [AREVA Transmission and Distribution, Stafford (United Kingdom)

2008-07-01

In the process of developing power system disturbance, voltage instability at the receiving substations often contributes to deteriorating system stability, which eventually may lead to severe blackouts. The voltage stability margin at receiving substations may be used to determine measures to prevent voltage collapse, primarily by operating or blocking the transformer tap changing device, or by load shedding. The best measure of the stability margin is the actual load to source impedance ratio and its critical value, which is unity. This paper presented an accurate method of calculating the load to source impedance ratio, derived from the Thevenin's equivalent circuit of the system, which led to calculation of the stability margin. The paper described the calculation of the load to source impedance ratio including the supporting equations. The calculation was based on the very definition of voltage stability, which says that system stability is maintained as long as the change of power, which follows the increase of admittance is positive. The testing of the stability margin assessment method was performed in a simulative way for a number of power network structures and simulation scenarios. Results of the simulations revealed that this method is accurate and stable for all possible events occurring downstream of the device location. 3 refs., 8 figs.

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

Science.gov (United States)

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.

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

Directory of Open Access Journals (Sweden)

A. Gambetta

2018-04-01

Full Text Available 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.

Calculation of electromagnetic parameter based on interpolation algorithm

International Nuclear Information System (INIS)

Zhang, Wenqiang; Yuan, Liming; Zhang, Deyuan

2015-01-01

Wave-absorbing material is an important functional material of electromagnetic protection. The wave-absorbing characteristics depend on the electromagnetic parameter of mixed media. In order to accurately predict the electromagnetic parameter of mixed media and facilitate the design of wave-absorbing material, based on the electromagnetic parameters of spherical and flaky carbonyl iron mixture of paraffin base, this paper studied two different interpolation methods: Lagrange interpolation and Hermite interpolation of electromagnetic parameters. The results showed that Hermite interpolation is more accurate than the Lagrange interpolation, and the reflectance calculated with the electromagnetic parameter obtained by interpolation is consistent with that obtained through experiment on the whole. - Highlights: • We use interpolation algorithm on calculation of EM-parameter with limited samples. • Interpolation method can predict EM-parameter well with different particles added. • Hermite interpolation is more accurate than Lagrange interpolation. • Calculating RL based on interpolation is consistent with calculating RL from experiment

FDTD calculation of whole-body average SAR in adult and child models for frequencies from 30 MHz to 3 GHz

International Nuclear Information System (INIS)

Wang Jianqing; Fujiwara, Osamu; Kodera, Sachiko; Watanabe, Soichi

2006-01-01

Due to the difficulty of the specific absorption rate (SAR) measurement in an actual human body for electromagnetic radio-frequency (RF) exposure, in various compliance assessment procedures the incident electric field or power density is being used as a reference level, which should never yield a larger whole-body average SAR than the basic safety limit. The relationship between the reference level and the whole-body average SAR, however, was established mainly based on numerical calculations for highly simplified human modelling dozens of years ago. Its validity is being questioned by the latest calculation results. In verifying the validity of the reference level with respect to the basic SAR limit for RF exposure, it is essential to have a high accuracy of human modelling and numerical code. In this study, we made a detailed error analysis in the whole-body average SAR calculation for the finite-difference time-domain (FDTD) method in conjunction with the perfectly matched layer (PML) absorbing boundaries. We derived a basic rule for the PML employment based on a dielectric sphere and the Mie theory solution. We then attempted to clarify to what extent the whole-body average SAR may reach using an anatomically based Japanese adult model and a scaled child model. The results show that the whole-body average SAR under the ICNIRP reference level exceeds the basic safety limit nearly 30% for the child model both in the resonance frequency and 2 GHz band

FDTD calculation of whole-body average SAR in adult and child models for frequencies from 30 MHz to 3 GHz

Energy Technology Data Exchange (ETDEWEB)

Wang Jianqing [Graduate School of Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466-8555 (Japan); Fujiwara, Osamu [Graduate School of Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466-8555 (Japan); Kodera, Sachiko [Graduate School of Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466-8555 (Japan); Watanabe, Soichi [National Institute of Information and Communications Technology, Nukui-kitamachi, Koganei, Tokyo 184-8795 (Japan)

2006-09-07

Due to the difficulty of the specific absorption rate (SAR) measurement in an actual human body for electromagnetic radio-frequency (RF) exposure, in various compliance assessment procedures the incident electric field or power density is being used as a reference level, which should never yield a larger whole-body average SAR than the basic safety limit. The relationship between the reference level and the whole-body average SAR, however, was established mainly based on numerical calculations for highly simplified human modelling dozens of years ago. Its validity is being questioned by the latest calculation results. In verifying the validity of the reference level with respect to the basic SAR limit for RF exposure, it is essential to have a high accuracy of human modelling and numerical code. In this study, we made a detailed error analysis in the whole-body average SAR calculation for the finite-difference time-domain (FDTD) method in conjunction with the perfectly matched layer (PML) absorbing boundaries. We derived a basic rule for the PML employment based on a dielectric sphere and the Mie theory solution. We then attempted to clarify to what extent the whole-body average SAR may reach using an anatomically based Japanese adult model and a scaled child model. The results show that the whole-body average SAR under the ICNIRP reference level exceeds the basic safety limit nearly 30% for the child model both in the resonance frequency and 2 GHz band.

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

Science.gov (United States)

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.

Non-zero intercept frequency : an accurate method to determine the integral temperature of li-ion batteries

NARCIS (Netherlands)

Raijmakers, L.H.J.; Danilov, D.L.; van Lammeren, J.; Lammers, T.; Bergveld, H.J.; Notten, P.H.L.

2016-01-01

A new impedance-based approach is introduced in which the integral battery temperature is related to other frequencies than the recently developed zero-intercept frequency (ZIF). The advantage of the proposed non-zero-intercept frequency (NZIF) method is that measurement interferences, resulting

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

Science.gov (United States)

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.

Comparison of SAR calculation algorithms for the finite-difference time-domain method

International Nuclear Information System (INIS)

Laakso, Ilkka; Uusitupa, Tero; Ilvonen, Sami

2010-01-01

Finite-difference time-domain (FDTD) simulations of specific-absorption rate (SAR) have several uncertainty factors. For example, significantly varying SAR values may result from the use of different algorithms for determining the SAR from the FDTD electric field. The objective of this paper is to rigorously study the divergence of SAR values due to different SAR calculation algorithms and to examine if some SAR calculation algorithm should be preferred over others. For this purpose, numerical FDTD results are compared to analytical solutions in a one-dimensional layered model and a three-dimensional spherical object. Additionally, the implications of SAR calculation algorithms for dosimetry of anatomically realistic whole-body models are studied. The results show that the trapezium algorithm-based on the trapezium integration rule-is always conservative compared to the analytic solution, making it a good choice for worst-case exposure assessment. In contrast, the mid-ordinate algorithm-named after the mid-ordinate integration rule-usually underestimates the analytic SAR. The linear algorithm-which is approximately a weighted average of the two-seems to be the most accurate choice overall, typically giving the best fit with the shape of the analytic SAR distribution. For anatomically realistic models, the whole-body SAR difference between different algorithms is relatively independent of the used body model, incident direction and polarization of the plane wave. The main factors affecting the difference are cell size and frequency. The choice of the SAR calculation algorithm is an important simulation parameter in high-frequency FDTD SAR calculations, and it should be explained to allow intercomparison of the results between different studies. (note)

Small portable speed calculator

Science.gov (United States)

Burch, J. L.; Billions, J. C.

1973-01-01

Calculator is adapted stopwatch calibrated for fast accurate measurement of speeds. Single assembled unit is rugged, self-contained, and relatively inexpensive to manufacture. Potential market includes automobile-speed enforcement, railroads, and field-test facilities.

Instrumentation for high-frequency meteorological observations from research vessel

Digital Repository Service at National Institute of Oceanography (India)

VijayKumar, K.; Khalap, S.; Mehra, P.

Ship provides an attractive platform from which high-frequency meteorological observations (e.g., wind components, water vapor density, and air temperature) can be made accurately. However, accurate observations of meteorological variables depend...

The Dirac equation in electronic structure calculations: Accurate evaluation of DFT predictions for actinides

International Nuclear Information System (INIS)

Wills, John M.; Mattsson, Ann E.

2012-01-01

Brooks, Johansson, and Skriver, using the LMTO-ASA method and considerable insight, were able to explain many of the ground state properties of the actinides. In the many years since this work was done, electronic structure calculations of increasing sophistication have been applied to actinide elements and compounds, attempting to quantify the applicability of DFT to actinides and actinide compounds and to try to incorporate other methodologies (i.e. DMFT) into DFT calculations. Through these calculations, the limits of both available density functionals and ad hoc methodologies are starting to become clear. However, it has also become clear that approximations used to incorporate relativity are not adequate to provide rigorous tests of the underlying equations of DFT, not to mention ad hoc additions. In this talk, we describe the result of full-potential LMTO calculations for the elemental actinides, comparing results obtained with a full Dirac basis with those obtained from scalar-relativistic bases, with and without variational spin-orbit. This comparison shows that the scalar relativistic treatment of actinides does not have sufficient accuracy to provide a rigorous test of theory and that variational spin-orbit introduces uncontrolled errors in the results of electronic structure calculations on actinide elements.

Modulation of the Object/Background Interaction by Spatial Frequency

Directory of Open Access Journals (Sweden)

Yanju Ren

2011-05-01

Full Text Available With regard to the relationship between object and background perception in the natural scene images, functional isolation hypothesis and interactive hypothesis were proposed. Based on previous studies, the present study investigated the role of spatial frequency in the relationship between object and background perception in the natural scene images. In three experiments, participants reported the object, background, or both after seeing each picture for 500 ms followed by a mask. The authors found that (a backgrounds were identified more accurately when they contained a consistent rather than an inconsistent object, independently of spatial frequency; (b objects were identified more accurately in a consistent than an inconsistent background under the condition of low spatial frequencies but not high spatial frequencies; (c spatial frequency modulation remained when both objects and backgrounds were reported simultaneously. The authors conclude that object/background interaction is partially dependent on spatial frequency.

Contact resistance measurement structures for high frequencies

NARCIS (Netherlands)

Roy, Deepu; Pijper, Ralf M.T.; Tiemeijer, Luuk F.; Wolters, Robertus A.M.

2011-01-01

Knowledge of the interfacial contact impedance offered by the device at its operating frequency range is crucial for accurate modelling and understanding of the device. In this article, a novel modified TLM test-structure has been devised to extract interfacial contact parameters at frequencies upto

An accurate test of calculated positions and lifetimes for Ne6+(1s23lnl') 1L states (n=3 and 4) using a high-resolution electron spectroscopy

International Nuclear Information System (INIS)

Bordenave-Montesquieu, A.; Moretto-Capelle, P.; Bordenave-Montesquieu, D.

2003-01-01

An accurate test of available calculations for the autoionizing doubly excited states belonging to the Be-like 1s 2 3lnl ' Rydberg series of neon (positions and lifetimes) is presented in this short communication. These theoretical data are used to calculate electron line shapes which are compared, through a fitting procedure, with a high-resolution electron spectrum measured in Ne 8+ (1s 2 ) + He collisional system, at 80 keV collision energy and 13.1 deg. observation angle. Present tests concern the n=3 and n=4 singlet states. It is found that some of these calculations suffer from large discrepancies with experiment and do not allow a description of the electron spectrum. A quantitative comparison of measured and calculated post-collisional Coulomb interaction-shifted line positions is also given and briefly discussed; for one theoretical data set, the agreement with experiment is found to be generally within ±50 meV; in contrast agreement with other data often considerably scatters within ±500 meV and sometimes more

Geometric optimization of the 56 MHz SRF cavity and its frequency table

International Nuclear Information System (INIS)

Chang, X.; Ben-Zvi, I.

2008-01-01

It is essential to know the frequency of a Superconducting Radio Frequency (SRF) cavity at its 'just being fabricated' stage because frequency is the key parameter in constructing the cavity. In this paper, we report our work on assessing it. We can estimate the frequency change from stage to stage theoretically and/or by simulation. At the operating stage, the frequency can be calculated accurately, and, from this value, we obtain the frequencies at other stages. They are listed in a table that serves to check the processes from stage to stage. Equally important is optimizing the geometric shape of the SRF cavity so that the peak electric-field and peak magnetic-field are as low as possible. It is particularly desirable in the 56MHz SRF cavity of RHIC to maximize the frequency sensitivity of the slow tuner. After undertaking such optimization, our resultant peak electric-field is only 44.1MV/m, and the peak magnetic-field is 1049G at 2.5MV of voltage across the cavity gap. To quench superconductivity in an SRF cavity, it is reported that the limit of the peak magnetic-field is 1800G (1), and that of the peak electric-field is more than l00MV/m for a SRF cavity (2). Our simulations employed the codes Superfish and Microwave Studio

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

Science.gov (United States)

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.

Electrothermal frequency references in standard CMOS

CERN Document Server

Kashmiri, S Mahdi

2013-01-01

This book describes an alternative method of accurate on-chip frequency generation in standard CMOS IC processes. This method exploits the thermal-diffusivity of silicon, the rate at which heat diffuses through a silicon substrate.  This is the first book describing thermal-diffusivity-based frequency references, including the complete theoretical methodology supported by practical realizations that prove the feasibility of the method.  Coverage also includes several circuit and system-level solutions for the analog electronic circuit design challenges faced.   ·         Surveys the state-of-the-art in all-silicon frequency references; ·         Examines the thermal properties of silicon as a solution for the challenge of on-chip accurate frequency generation; ·         Uses simplified modeling approaches that allow an electronics engineer easily to simulate the electrothermal elements; ·         Follows a top-down methodology in circuit design, in which system-level des...

Planimetric volumetry of the prostate: how accurate is it?

NARCIS (Netherlands)

Aarnink, R. G.; Giesen, R. J.; de la Rosette, J. J.; Huynen, A. L.; Debruyne, F. M.; Wijkstra, H.

1995-01-01

Planimetric volumetry is used in clinical practice when accurate volume determination of the prostate is needed. The prostate volume is determined by discretization of the 3D prostate shape. The are of the prostate is calculated in consecutive ultrasonographic cross-sections. This area is multiplied

Numerical calculation of acoustic radiation from band-vibrating structures via FEM/FAQP method

Directory of Open Access Journals (Sweden)

GAO Honglin

2017-08-01

Full Text Available The Finite Element Method (FEM combined with the Frequency Averaged Quadratic Pressure method (FAQP are used to calculate the acoustic radiation of structures excited in the frequency band. The surface particle velocity of stiffened cylindrical shells under frequency band excitation is calculated using finite element software, the normal vibration velocity is converted from the surface particle velocity to calculate the average energy source (frequency averaged across intensity, frequency averaged across pressure and frequency averaged across velocity, and the FAQP method is used to calculate the average sound pressure level within the bandwidth. The average sound pressure levels are then compared with the bandwidth using finite element and boundary element software, and the results show that FEM combined with FAQP is more suitable for high frequencies and can be used to calculate the average sound pressure level in the 1/3 octave band with good stability, presenting an alternative to applying frequency-by-frequency calculation and the average frequency process. The FEM/FAQP method can be used as a prediction method for calculating acoustic radiation while taking the randomness of vibration at medium and high frequencies into consideration.

Encoding, storage and judgment of experienced frequency and duration

Directory of Open Access Journals (Sweden)

Tilmann Betsch

2010-08-01

Full Text Available This paper examines conditions that do or do not lead to accurate judgments of frequency (JOF and judgments of duration (JOD. In three experiments, duration and frequency of visually presented stimuli are varied orthogonally in a within-subjects design. Experiment 1 reveals an asymmetric judgment pattern. JOFs reflected actual presentation frequency quite accurately and were unbiased by exposure duration. Conversely, JODs were almost insensitive to actual exposure duration and were systematically biased by presentation frequency. We show, however, that a tendency towards a symmetric judgment pattern can be obtained by manipulating encoding conditions. Sustaining attention during encoding (Experiment 2 or enhancing richness of the encoded stimuli (Experiment 3 increases judgment sensitivity in JOD and yields biases in both directions (JOF biased by exposure duration, JOD biased by presentation frequency. The implications of these findings for underlying memory mechanisms are discussed.

An algorithm for the calculation of 3-D ICRF [Ion Cyclotron Range of Frequencies] fields in tokamak geometry

International Nuclear Information System (INIS)

Smithe, D.N.; Colestock, P.L.; Kashuba, R.J.; Kammash, T.

1987-04-01

A computational scheme is developed which permits tractable calculation of three-dimensional full-wave solutions to the Maxwell-Vlasov equations under typical Ion Cyclotron Range of Frequencies (ICRF) experimental conditions. The method is unique in that power deposition to the plasma is determined via the anti-Hermitian part of a truncated warm-plasma dielectric operator, rather than as the result of an assumed phenomenological collision frequency. The resulting computer code allows arbitrary variation of density, temperature, magnetic field, and minority concentration in the poloidal plane by performing a convolution of poloidal modes to produce a coupled system of differential equations in the radial variable. By assuming no inhomogeneity along the toroidal axis, an inverse transform over k/sub parallel/ is performed to yield the full three-dimensional field solutions. The application of the code to TFTR-like plasmas shows a mild resonance structure in antenna loading related to the changing number of wavelengths between antenna and the resonance layer. 48 figs

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

Energy Technology Data Exchange (ETDEWEB)

Lee, Yu Ran; Kang, Do Won; Kim, Hong Lae, E-mail: chkwon@kangwon.ac.kr, E-mail: hlkim@kangwon.ac.kr; Kwon, Chan Ho, E-mail: chkwon@kangwon.ac.kr, E-mail: hlkim@kangwon.ac.kr [Department of Chemistry and Institute for Molecular Science and Fusion Technology, College of Natural Sciences, Kangwon National University, Chuncheon 200-701 (Korea, Republic of)

2014-11-07

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

Power system frequency estimation based on an orthogonal decomposition method

Science.gov (United States)

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.

Accurate 3D Mapping Algorithm for Flexible Antennas

Directory of Open Access Journals (Sweden)

Saed Asaly

2018-01-01

Full Text Available This work addresses the problem of performing an accurate 3D mapping of a flexible antenna surface. Consider a high-gain satellite flexible antenna; even a submillimeter change in the antenna surface may lead to a considerable loss in the antenna gain. Using a robotic subreflector, such changes can be compensated for. Yet, in order to perform such tuning, an accurate 3D mapping of the main antenna is required. This paper presents a general method for performing an accurate 3D mapping of marked surfaces such as satellite dish antennas. Motivated by the novel technology for nanosatellites with flexible high-gain antennas, we propose a new accurate mapping framework which requires a small-sized monocamera and known patterns on the antenna surface. The experimental result shows that the presented mapping method can detect changes up to 0.1-millimeter accuracy, while the camera is located 1 meter away from the dish, allowing an RF antenna optimization for Ka and Ku frequencies. Such optimization process can improve the gain of the flexible antennas and allow an adaptive beam shaping. The presented method is currently being implemented on a nanosatellite which is scheduled to be launched at the end of 2018.

Influence of modulation frequency in rubidium cell frequency standards

Science.gov (United States)

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.

Highly accurate surface maps from profilometer measurements

Science.gov (United States)

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.

Cooling of interstellar formaldehyde by collision with helium: an accurate quantum mechanical calculation

International Nuclear Information System (INIS)

Garrison, B.J.

1975-08-01

In order to test a collisional pumping model as a mechanism for cooling the 6 cm and 2 cm doublets of interstellar formaldehyde, a quantum mechanical scattering calculation is performed. To obtain the intermolecular interaction between H 2 CO( 1 A 1 ) and He( 1 S) two calculations are performed, a Hartree-Fock (HF) potential surface and a configuration interaction (CI) surface. A basis set of better than ''triple zeta plus polarization'' quality is used to compute the HF portion of the potential energy surface. This portion is highly anisotropic and has a slight attraction arising from induction effects at intermolecular separations around 9 a.u. The HF surface is modified through a series of CI calculations. Correlation is found to have little effect in the strongly anisotropic repulsive region of the interaction potential but dominates the well and long-range regions. The maximum well depth is attained for in-plane approaches of He and lies in the range 35-40 0 K for arbitrary theta at center of mass separation of 7.5 a.u. The entire surface is fit to a spherical harmonic expansion to facilitate scattering applications. (auth)

Accurate orbital-dependent correlation and exchange-correlation potentials from non-iterative ab initio dft calculations

Science.gov (United States)

Grabowski, Ireneusz; Lotrich, Victor

2005-08-01

A new approximate non-iterative procedure to obtain accurate correlation and exchange-correlation potentials of Kohn-Sham (KS) density functional theory (DFT) is presented. By carrying out only one step of the correlated optimized effective potential (OEP) iterations following the standard iterative exchange-only OEP, one can recover accurate correlation potentials corresponding to the orbital-dependent second-order many-body perturbation theory [MBPT(2)] energy functional that are hardly discernible from those obtained by the more expensive, fully iterative procedure. This new 'one-step' OEP-MBPT(2) algorithm reflects the non-iterative, perturbative algorithm of standard, canonical MBPT(2) of ab initio wave function theory, while it allows the correlation potentials to readjust and include the majority of the MBPT(2) correlation effect. It is also flexible in the treatment of exchange and the Hartree-Fock orbitals may be used in lieu of the exchange-only OEP orbitals, when the correlation or exchange-correlation potential is of interest.

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

Energy Technology Data Exchange (ETDEWEB)

Homayoon, Zahra, E-mail: zhomayo@emory.edu [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

2014-09-28

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

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

Science.gov (United States)

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.

Dimensional analysis and prediction of dielectrophoretic crossover frequency of spherical particles

Directory of Open Access Journals (Sweden)

Che-Kai Yeh

2017-06-01

Full Text Available The manipulation of biological cells and micrometer-scale particles using dielectrophoresis (DEP is an indispensable technique for lab-on-a-chip systems for many biological and colloidal science applications. However, existing models, including the dipole model and numerical simulations based on Maxwell stress tensor (MST, cannot achieve high accuracy and high computation efficiency at the same time. The dipole model is widely used and provides adequate predictions on the crossover frequency of submicron particles, but cannot predict the crossover frequency for larger particles accurately; on the other hand, the MST method offers high accuracy for a wide variety of particle sizes and shapes, but is time-consuming and may lack predictive understanding of the interplay between key parameters. Here we present a mathematical model, using dimensional analysis and the Buckingham pi theorem, that permits high accuracy and efficiency in predicting the crossover frequency of spherical particles. The curve fitting and calculation are performed using commercial packages OriginLab and MATLAB, respectively. In addition, through this model we also can predict the conditions in which no crossover frequency exists. Also, we propose a pair of dimensionless parameters, forming a functional relation, that provide physical insights into the dependency of the crossover frequency on five key parameters. The model is verified under several scenarios using comprehensive MST simulations by COMSOL Multiphysics software (COMSOL, Inc. and some published experimental data.

An Accurate Transmitting Power Control Method in Wireless Communication Transceivers

Science.gov (United States)

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.

The treatment of exposure for VNEM calculations

International Nuclear Information System (INIS)

Beere, William

2004-01-01

The VNEM approach to solving multi assembly neutron calculations has been shown to accurately reproduce pin power distributions [1]. However, this high accuracy is only possible when the contents of a node are accurately known. This is generally the case for fresh fuel, but once fuel has been exposed its composition changes. Often these changes are described by only a few parameters per node, such as exposure and spectral history. This ignores any tilt or boundary effects for the node. This can have significant effect on the accuracy of any neutron calculation. So if accurate neutron flux and power distributions are required it is also necessary to accurately describe the effects of exposure in a reactor situation. Thus, it is desired to study possible methods to generate VNEM coefficients for a node in a reactor situation. In this report we will suggest a possible method for modelling exposure and spectral history effects. Other effects as void fraction or boron concentration will not be considered here. Special attention has been placed on the ability to accommodate differences in power and spectral spatial distributions. The spatial distributions of exposure and spectral history are modelled as a set of expansion functions based on a set of given functions and the results of infinite lattice calculations. This method is shown to be adequate in reproducing multi assembly cross section distributions. Thus, further testing is required to check its ability to generate VNEM coefficients and ultimately flux distributions for multi assembly calculations. (Author)

Absorption of cosmic radio noise at different frequencies at Sanae

International Nuclear Information System (INIS)

Steyn, T.F.J.

1983-12-01

Electron density profiles are simulated as a function of altitude for the D- and E-regions during disturbed ionospheric conditions using auroral absorption data from riometers recording cosmic radio noise at 20, 30 and 51 MHz at Sanae, Antarctica. An elliptical function was used to simulate, as a function of height, the electron density profiles. Using these profiles the measured absorption was calculated by utilizing the Appleton-Hartree treatment for radio waves crossing the ionosphere. The frequency dependence of the riometer absorption is represented by a power law of the frequency: A(f) = C.f -n , and values of n were determined from calculations of the absorptions from the simulated electron density profiles. This power law is a fairly accurate representation in the frequency range 20 to 51 MHz. It appears that the exponent of the power law and the height of maximum absorption are effective parameters to determine the hardness of the energy spectra of precipitating electrons. A method is discussed whereby interferences on the riometer recordings are filtered from the data. Quiet day curves are obtained by the superposition of successive riometer recordings with a period of one sidereal day. A Fourier series is fitted to the points of maximum density to represent the quiet day recordings. Absorption events on day 175 and day 178 (1982) are analized for each riometer frequency, and the hardness of the precipitating electrons is inferred from the n-values of power law presentation. It is shown that the absorption of cosmic radio noise increases by increasing the depth of ionization without increasing the ionization rate (number of electrons /m 3 ) in the upper D-region. This may mean that a hardening of a precipitation spectrum will increase the absorption of cosmic radio noise

Precision Teaching, Frequency-Building, and Ballet Dancing

Science.gov (United States)

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…

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

Science.gov (United States)

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.

Calculation of phonon dispersion in carbon nanotubes using a continuum-atomistic finite element approach

Directory of Open Access Journals (Sweden)

Michael J. Leamy

2011-12-01

Full Text Available Dispersion calculations are presented for cylindrical carbon nanotubes using a manifold-based continuum-atomistic finite element formulation combined with Bloch analysis. The formulated finite elements allow any (n,m chiral nanotube, or mixed tubes formed by periodically-repeating heterojunctions, to be examined quickly and accurately using only three input parameters (radius, chiral angle, and unit cell length and a trivial structured mesh, thus avoiding the tedious geometry generation and energy minimization tasks associated with ab initio and lattice dynamics-based techniques. A critical assessment of the technique is pursued to determine the validity range of the resulting dispersion calculations, and to identify any dispersion anomalies. Two small anomalies in the dispersion curves are documented, which can be easily identified and therefore rectified. They include difficulty in achieving a zero energy point for the acoustic twisting phonon, and a branch veering in nanotubes with nonzero chiral angle. The twisting mode quickly restores its correct group velocity as wavenumber increases, while the branch veering is associated with a rapid exchange of eigenvectors at the veering point, which also lessens its impact. By taking into account the two noted anomalies, accurate predictions of acoustic and low-frequency optical branches can be achieved out to the midpoint of the first Brillouin zone.

Novel structural flexibility identification in narrow frequency bands

International Nuclear Information System (INIS)

Zhang, J; Moon, F L

2012-01-01

A ‘Sub-PolyMAX’ method is proposed in this paper not only for estimating modal parameters, but also for identifying structural flexibility by processing the impact test data in narrow frequency bands. The traditional PolyMAX method obtains denominator polynomial coefficients by minimizing the least square (LS) errors of frequency response function (FRF) estimates over the whole frequency range, but FRF peaks in different structural modes may have different levels of magnitude, which leads to the modal parameters identified for the modes with small FRF peaks being inaccurate. In contrast, the proposed Sub-PolyMAX method implements the LS solver in each subspace of the whole frequency range separately; thus the results identified from a narrow frequency band are not affected by FRF data in other frequency bands. In performing structural identification in narrow frequency bands, not in the whole frequency space, the proposed method has the following merits: (1) it produces accurate modal parameters, even for the modes with very small FRF peaks; (2) it significantly reduces computation cost by reducing the number of frequency lines and the model order in each LS implementation; (3) it accurately identifies structural flexibility from impact test data, from which structural deflection under any static load can be predicted. Numerical and laboratory examples are investigated to verify the effectiveness of the proposed method. (paper)

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

Science.gov (United States)

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.

Fast and accurate computation of projected two-point functions

Science.gov (United States)

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) algorithm1Our 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.

eQuilibrator--the biochemical thermodynamics calculator.

Science.gov (United States)

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.

eQuilibrator—the biochemical thermodynamics calculator

Science.gov (United States)

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

Body Mass Index: Calculator for Child and Teen

Science.gov (United States)

... 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: ...

Improvements in EBR-2 core depletion calculations

International Nuclear Information System (INIS)

Finck, P.J.; Hill, R.N.; Sakamoto, S.

1991-01-01

The need for accurate core depletion calculations in Experimental Breeder Reactor No. 2 (EBR-2) is discussed. Because of the unique physics characteristics of EBR-2, it is difficult to obtain accurate and computationally efficient multigroup flux predictions. This paper describes the effect of various conventional and higher order schemes for group constant generation and for flux computations; results indicate that higher-order methods are required, particularly in the outer regions (i.e. the radial blanket). A methodology based on Nodal Equivalence Theory (N.E.T.) is developed which allows retention of the accuracy of a higher order solution with the computational efficiency of a few group nodal diffusion solution. The application of this methodology to three-dimensional EBR-2 flux predictions is demonstrated; this improved methodology allows accurate core depletion calculations at reasonable cost. 13 refs., 4 figs., 3 tabs

A Novel HBT Frequency Doubler Design for Millimeter-Wave Applications

DEFF Research Database (Denmark)

Johansen, Tom Keinicke; Krozer, Viktor; Vidkjær, Jens

2006-01-01

In this paper we presents a novel HBT frequency doubler design for millimeter-wave application. A HBT frequency doubler theory is described which leads to accurate design equations for optimal performance. The developed theory shows that an optimal HBT frequency doubler can be achieved using a no...

Theoretical yields of frequency converters using KDP crystals

International Nuclear Information System (INIS)

Adolf, A.

1982-12-01

Frequency conversion is operated with power lasers for their interest in laser-matter interaction. Using electromagnetic wave propagation in non linear media; computer codes for different conversion yield rate calculations have been developed. The code utilization allowed to calculate yield rates of frequency doubler and tripler using KDP (potassium dihydrogen phosphate) crystals. The calculation results are presented here [fr

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

Science.gov (United States)

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.

O modelo AM1 na previsão de frequências vibracionais The vibration frequencies predicted by the AM1 model

Directory of Open Access Journals (Sweden)

João Carlos Silva Ramos

1999-09-01

Full Text Available We analyse vibrational frequencies of 168 compounds with the AM1 model concerning its experimentally observed gaseous frequencies. Stretching of CH, NH, OH and CO bonds, its related bending frequencies, and the CC frame movements are the studied vibrations. The results show problems with the AM1 vibrational splittings. Often symmetric stretching frequencies, like in CH3, CH2 and NH3, appear switched with the corresponding antisymmetrical ones. Among the studied vibrations many stretchings are overestimated, while bendings oscillate around experimental values. Fluorine stretchings, NN, OO, CH, double and triples CC bonds and cyclic hydrocarbon breathing modes are always overestimated while torsions, umbrella modes and OH/SH stretching are, in average, underestimated. Graphical analysis show that compounds with the lowest molecular masses are the ones with the largest difference to the experimental values. From our results it is not possible to fit confortably the calculated frequencies by a simple linear relationship of the type, n(obs=a*n(AM1. Better aggreement is obtained when different curves are adjusted for the stretching and bending modes, and when a complete linear function is used. Among our studies the best obtained statistical results are for CH, NH and OH. The conclusions obtained in this work will improve the AM1 calculated frequencies leading to accurate results for these properties.

Calculation of Spectra of Solids:

DEFF Research Database (Denmark)

Lindgård, Per-Anker

1975-01-01

The Gilat-Raubenheimer method simplified to tetrahedron division is used to calculate the real and imaginary part of the dynamical response function for electrons. A frequency expansion for the real part is discussed. The Lindhard function is calculated as a test for numerical accuracy...

Calculating zeros: Non-equilibrium free energy calculations

International Nuclear Information System (INIS)

Oostenbrink, Chris; Gunsteren, Wilfred F. van

2006-01-01

Free energy calculations on three model processes with theoretically known free energy changes have been performed using short simulation times. A comparison between equilibrium (thermodynamic integration) and non-equilibrium (fast growth) methods has been made in order to assess the accuracy and precision of these methods. The three processes have been chosen to represent processes often observed in biomolecular free energy calculations. They involve a redistribution of charges, the creation and annihilation of neutral particles and conformational changes. At very short overall simulation times, the thermodynamic integration approach using discrete steps is most accurate. More importantly, reasonable accuracy can be obtained using this method which seems independent of the overall simulation time. In cases where slow conformational changes play a role, fast growth simulations might have an advantage over discrete thermodynamic integration where sufficient sampling needs to be obtained at every λ-point, but only if the initial conformations do properly represent an equilibrium ensemble. From these three test cases practical lessons can be learned that will be applicable to biomolecular free energy calculations

Highly accurate potential calculations for cylindrically symmetric geometries using multi-region FDM: A review

Energy Technology Data Exchange (ETDEWEB)

Edwards, David, E-mail: dej@kingcon.com [IJL Research Center, Newark, VT 05871 (United States)

2011-07-21

This paper is a review of multi-region FDM, a numerical technique for accurately determining electrostatic potentials in cylindrically symmetric geometries. Multi-region FDM can be thought of as the union of various individual elements: a single region FDM process: a method for algorithmic development; a method for auto creating a multi-region structure; the process for the relaxation of multi-region structures. Each element will be briefly described along with its integration into the multi-region relaxation process itself.

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

International Nuclear Information System (INIS)

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

2002-01-01

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

Investigation of natural frequencies of laser inertial confinement fusion capsules using resonant ultrasound spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Ma, Xiaojun [Institute of Modern Physics, Fudan University, Shanghai 200433 (China); Research Center of Laser Fusion, CAEP, Mianyang 621900 (China); Tang, Xing; Wang, Zongwei [Research Center of Laser Fusion, CAEP, Mianyang 621900 (China); Chen, Qian; Qian, Menglu [Institute of Acoustic, Tongji University, Shanghai 200433 (China); Meng, Jie [Research Center of Laser Fusion, CAEP, Mianyang 621900 (China); Tang, Yongjian [Institute of Modern Physics, Fudan University, Shanghai 200433 (China); Research Center of Laser Fusion, CAEP, Mianyang 621900 (China); Zou, Yaming; Shen, Hao [Institute of Modern Physics, Fudan University, Shanghai 200433 (China); Gao, Dangzhong, E-mail: dgaocn@163.com [Research Center of Laser Fusion, CAEP, Mianyang 621900 (China)

2017-01-15

Highlights: • The frequency equation of isotropic multi-layer hollow spheres was derived using three-dimension (3D) elasticity theory and transfer matrix method. • The natural frequencies of the capsules with a millimeter-sized diameter are determined experimentally using resonant ultrasound spectrum (RUS) system. • The predicted natural frequencies of the frequency equation accord well with the observed results. • The theoretical and experimental investigation has proved the potential applicability of RUS to both metallic and non-metallic capsules. - Abstract: The natural frequency problem of laser inertial confinement fusion (ICF) capsules is one of the basic problems for determining non-destructively the elasticity modulus of each layer material using resonant ultrasound spectroscopy (RUS). In this paper, the frequency equation of isotropic one-layer hollow spheres was derived using three dimension (3D) elasticity theory and some simplified frequency equations were discussed under axisymmetric and spherical symmetry conditions. The corresponding equation of isotropic multi-layer hollow spheres was given employing transfer matrix method. To confirm the validity of the frequency equation and explore the feasibility of RUS for characterizing the ICF capsules, three representative capsules with a millimeter-sized diameter were determined by piezoelectric-based resonant ultrasound spectroscopy (PZT-RUS) and laser-based resonant ultrasound spectroscopy (LRUS) techniques. On the basis of both theoretical and experimental results, it is proved that the calculated and measured natural frequencies are accurate enough for determining the ICF capsules.

Multigrid time-accurate integration of Navier-Stokes equations

Science.gov (United States)

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.

Large scale calculations for hadron spectroscopy

International Nuclear Information System (INIS)

Rebbi, C.

1985-01-01

The talk reviews some recent Monte Carlo calculations for Quantum Chromodynamics, performed on Euclidean lattices of rather large extent. Purpose of the calculations is to provide accurate determinations of quantities, such as interquark potentials or mass eigenvalues, which are relevant for hadronic spectroscopy. Results obtained in quenched QCD on 16 3 x 32 lattices are illustrated, and a discussion of computational resources and techniques required for the calculations is presented. 18 refs.,3 figs., 2 tabs

Frequency characteristic measurement of a fiber optic gyroscope using a correlation spectrum analysis method based on a pseudo-random sequence

International Nuclear Information System (INIS)

Li, Yang; Chen, Xingfan; Liu, Cheng

2015-01-01

The frequency characteristic is an important indicator of a system’s dynamic performance. The identification of a fiber optic gyroscope (FOG)’s frequency characteristic using a correlation spectrum analysis method based on a pseudo-random sequence is proposed. Taking the angle vibrator as the source of the test rotation stimulation and a pseudo-random sequence as the test signal, the frequency characteristic of a FOG is calculated according to the power spectral density of the rotation rate signal and the cross-power spectral density of the FOG’s output signal and rotation rate signal. A theoretical simulation is done to confirm the validity of this method. An experiment system is built and the test results indicate that the measurement error of the normalized amplitude–frequency response is less than 0.01, that the error of the phase–frequency response is less than 0.3 rad, and the overall measurement accuracy is superior to the traditional frequency-sweep method. By using this method, the FOG’s amplitude–frequency response and phase–frequency response can be measured simultaneously, quickly, accurately, and with a high frequency resolution. The described method meets the requirements of engineering applications. (paper)

Calculating the parameters of a synchronisation zone of the frequencies of counterpropagating waves of a laser gyro

International Nuclear Information System (INIS)

Bondarenko, Evgenii A

2011-01-01

Based on the analysis of a well-known system of equations describing the dynamics of a two-isotope laser gyro with an equal-Q resonator under conditions of its fine-tuning to the centre of the emission line and balanced currents in the discharge arms, we have derived the formulas for calculating the parameters of the synchronisation zone for the frequencies of counterpropagating electromagnetic waves generated in the device. The formulas make it possible to calculate the coordinates on the axis of the angular velocity of the left and right boundaries of the synchronisation zone, the coordinate of its centre and half-width. It follows from the analysis that, in the general case of the asymmetric linear coupling between the counterpropagating waves via backscattering, absorption, and transmission of radiation from the mirrors of the gyro, the left and right boundaries of the synchronisation zone are located at different distances with respect to the origin of coordinates, so that the centre of the region is displaced along the axis of the angular velocity. The analysis of the formulas also implies that the shift of the centre of the synchronisation zone and its half-width decrease with increasing medium gain.

Broad bandwidth frequency domain instrument for quantitative tissue optical spectroscopy

International Nuclear Information System (INIS)

Pham, Tuan H.; Coquoz, Olivier; Fishkin, Joshua B.; Anderson, Eric; Tromberg, Bruce J.

2000-01-01

Near-infrared (NIR) optical properties of turbid media, e.g., tissue, can be accurately quantified noninvasively using methods based on diffuse reflectance or transmittance, such as frequency domain photon migration (FDPM). Factors which govern the accuracy and sensitivity of FDPM-measured optical properties include instrument performance, the light propagation model, and fitting algorithms used to calculate optical properties from measured data. In this article, we characterize instrument, model, and fitting uncertaintics of an FDPM system designed for clinical use and investigate how each of these factors affects the quantification of NIR absorption (μ a ) and reduced scattering (μ s ' ) parameters in tissue phantoms. The instrument is based on a 500 MHz, multiwavelength platform that sweeps through 201 discrete frequencies in as little as 675 ms. Phase and amplitude of intensity modulated light launched into tissue, i.e., diffuse photon density waves (PDW), are measured with an accuracy of ±0.30 degree sign and ±3.5%, while phase and amplitude precision are ±0.025 degree sign and ±0.20%, respectively. At this level of instrument uncertainty, simultaneous fitting of frequency-dependent phase and amplitude nonlinear model functions derived from a photon diffusion approximation provides an accurate and robust strategy for determining optical properties from FDPM data, especially for media with high absorption. In an optical property range that is characteristic of most human tissues in the NIR (5x10 -3 a -2 mm -1 , 0.5 s ' -1 ), we theoretically and experimentally demonstrate that the multifrequency, simultaneous-fit approach allows μ a and μ s ' to be quantified with an accuracy of ±5% and ±3%, respectively. Although exceptionally high levels of precision can be obtained using this approach ( a and μ s ' . (c) 2000 American Institute of Physics

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

Science.gov (United States)

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.

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

Science.gov (United States)

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

Atomic spectroscopy and highly accurate measurement: determination of fundamental constants

International Nuclear Information System (INIS)

Schwob, C.

2006-12-01

This document reviews the theoretical and experimental achievements of the author concerning highly accurate atomic spectroscopy applied for the determination of fundamental constants. A pure optical frequency measurement of the 2S-12D 2-photon transitions in atomic hydrogen and deuterium has been performed. The experimental setting-up is described as well as the data analysis. Optimized values for the Rydberg constant and Lamb shifts have been deduced (R = 109737.31568516 (84) cm -1 ). An experiment devoted to the determination of the fine structure constant with an aimed relative uncertainty of 10 -9 began in 1999. This experiment is based on the fact that Bloch oscillations in a frequency chirped optical lattice are a powerful tool to transfer coherently many photon momenta to the atoms. We have used this method to measure accurately the ratio h/m(Rb). The measured value of the fine structure constant is α -1 = 137.03599884 (91) with a relative uncertainty of 6.7*10 -9 . The future and perspectives of this experiment are presented. This document presented before an academic board will allow his author to manage research work and particularly to tutor thesis students. (A.C.)

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

Science.gov (United States)

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.

Low-frequency dilatational wave propagation through unsaturated porous media containing two immiscible fluids

Energy Technology Data Exchange (ETDEWEB)

Lo, W.-C.; Sposito, G.; Majer, E.

2007-02-01

An analytical theory is presented for the low-frequency behavior of dilatational waves propagating through a homogeneous elastic porous medium containing two immiscible fluids. The theory is based on the Berryman-Thigpen-Chin (BTC) model, in which capillary pressure effects are neglected. We show that the BTC model equations in the frequency domain can be transformed, at sufficiently low frequencies, into a dissipative wave equation (telegraph equation) and a propagating wave equation in the time domain. These partial differential equations describe two independent modes of dilatational wave motion that are analogous to the Biot fast and slow compressional waves in a single-fluid system. The equations can be solved analytically under a variety of initial and boundary conditions. The stipulation of 'low frequency' underlying the derivation of our equations in the time domain is shown to require that the excitation frequency of wave motions be much smaller than a critical frequency. This frequency is shown to be the inverse of an intrinsic time scale that depends on an effective kinematic shear viscosity of the interstitial fluids and the intrinsic permeability of the porous medium. Numerical calculations indicate that the critical frequency in both unconsolidated and consolidated materials containing water and a nonaqueous phase liquid ranges typically from kHz to MHz. Thus engineering problems involving the dynamic response of an unsaturated porous medium to low excitation frequencies (e.g. seismic wave stimulation) should be accurately modeled by our equations after suitable initial and boundary conditions are imposed.

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

Energy Technology Data Exchange (ETDEWEB)

Zhen, X; Chen, H; Liao, Y; Zhou, L [Southern Medical University, Guangzhou, Guangdong (China); Hrycushko, B; Albuquerque, K; Gu, X [UT Southwestern Medical Center, Dallas, TX (United States)

2016-06-15

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 deformations 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 accurate dose

Automated Discovery of New Chemical Reactions and Accurate Calculation of Their Rates

Science.gov (United States)

2015-06-02

chemistry calculations are run. The product matrices P are obtained and converted to block structure by simple linear algebra operations...in the system, i.e. 0 , =∑ ji ija Usually in elementary reactions |aij|ɛ since the change by two implies a significant chemical process, for...instance, formation or rupture of a double bond in a single elementary step. After applying the reaction matrix A, the product matrix P can then be

Fully self-consistent GW calculations for molecules

DEFF Research Database (Denmark)

Rostgaard, Carsten; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer

2010-01-01

We calculate single-particle excitation energies for a series of 34 molecules using fully self-consistent GW, one-shot G0W0, Hartree-Fock (HF), and hybrid density-functional theory (DFT). All calculations are performed within the projector-augmented wave method using a basis set of Wannier...... functions augmented by numerical atomic orbitals. The GW self-energy is calculated on the real frequency axis including its full frequency dependence and off-diagonal matrix elements. The mean absolute error of the ionization potential (IP) with respect to experiment is found to be 4.4, 2.6, 0.8, 0.4, and 0...

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.

Science.gov (United States)

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). 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.

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

Science.gov (United States)

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

Research on calculation of mixing fraction for natural uranium equivalent fuel

International Nuclear Information System (INIS)

Huang Shien; Wang Lianjie; Wei Yanqin; Li Qing; Zheng Jiye

2013-01-01

Based on the first-order perturbation theory and reasonable approximations, the calculation method of recycled uranium (RU) and depleted uranium (DU) mixing fraction for natural uranium equivalent (NUE) fuel was studied, so the equivalence between NUE fuel and natural uranium (NU) fuel was assured. The adopted calculation method accurately takes the variation of micro cross sections alone with fuel depletion into account. A computer code named ALPHA was programmed to execute the calculation procedure. Then the ALPHA code and the WIMS-AECL code compose a processing system, which is applicable to the mixing fraction calculation for heavy water reactor NUE fuel. The validation shows that the processing system can accurately calculate the mixing fraction for NUE fuel. (authors)

Improved perturbative calculations in field theory; Calculation of the mass spectrum and constraints on the supersymmetric standard model; Calculs perturbatifs variationnellement ameliores en theorie des champs; Calcul du spectre et contraintes sur le modele supersymetrique standard

Energy Technology Data Exchange (ETDEWEB)

Kneur, J.L

2006-06-15

This document is divided into 2 parts. The first part describes a particular re-summation technique of perturbative series that can give a non-perturbative results in some cases. We detail some applications in field theory and in condensed matter like the calculation of the effective temperature of Bose-Einstein condensates. The second part deals with the minimal supersymmetric standard model. We present an accurate calculation of the mass spectrum of supersymmetric particles, a calculation of the relic density of supersymmetric black matter, and the constraints that we can infer from models.

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

Science.gov (United States)

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.

Lattice cell burnup calculation

International Nuclear Information System (INIS)

Pop-Jordanov, J.

1977-01-01

Accurate burnup prediction is a key item for design and operation of a power reactor. It should supply information on isotopic changes at each point in the reactor core and the consequences of these changes on the reactivity, power distribution, kinetic characters, control rod patterns, fuel cycles and operating strategy. A basic stage in the burnup prediction is the lattice cell burnup calculation. This series of lectures attempts to give a review of the general principles and calculational methods developed and applied in this area of burnup physics

The determination of the pressure-viscosity coefficient of a lubricant through an accurate film thickness formula and accurate film thickness measurements : part 2 : high L values

NARCIS (Netherlands)

Leeuwen, van H.J.

2011-01-01

The pressure-viscosity coefficient of a traction fluid is determined by fitting calculation results on accurate film thickness measurements, obtained at different speeds, loads, and temperatures. Through experiments, covering a range of 5.6

An accurate projection algorithm for array processor based SPECT systems

International Nuclear Information System (INIS)

King, M.A.; Schwinger, R.B.; Cool, S.L.

1985-01-01

A data re-projection algorithm has been developed for use in single photon emission computed tomography (SPECT) on an array processor based computer system. The algorithm makes use of an accurate representation of pixel activity (uniform square pixel model of intensity distribution), and is rapidly performed due to the efficient handling of an array based algorithm and the Fast Fourier Transform (FFT) on parallel processing hardware. The algorithm consists of using a pixel driven nearest neighbour projection operation to an array of subdivided projection bins. This result is then convolved with the projected uniform square pixel distribution before being compressed to original bin size. This distribution varies with projection angle and is explicitly calculated. The FFT combined with a frequency space multiplication is used instead of a spatial convolution for more rapid execution. The new algorithm was tested against other commonly used projection algorithms by comparing the accuracy of projections of a simulated transverse section of the abdomen against analytically determined projections of that transverse section. The new algorithm was found to yield comparable or better standard error and yet result in easier and more efficient implementation on parallel hardware. Applications of the algorithm include iterative reconstruction and attenuation correction schemes and evaluation of regions of interest in dynamic and gated SPECT

A novel iris patterns matching algorithm of weighted polar frequency correlation

Science.gov (United States)

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.

Brillouin-zone integration schemes: an efficiency study for the phonon frequency moments of the harmonic, solid, one-component plasma

International Nuclear Information System (INIS)

Albers, R.C.; Gubernatis, J.E.

1981-01-01

The efficiency of four different Brillouin-zone integration schemes including the uniform mesh, special point method, special directions method, and Holas method are compared for calculating moments of the harmonic phonon frequencies of the solid one-component plasma. Very accurate values for the moments are also presented. The Holas method for which weights and integration points can easily be generated has roughly the same efficiency as the special directions method, which is much superior to the uniform mesh and special point methods for this problem

Variational Variance Reduction for Monte Carlo Criticality Calculations

International Nuclear Information System (INIS)

Densmore, Jeffery D.; Larsen, Edward W.

2001-01-01

A new variational variance reduction (VVR) method for Monte Carlo criticality calculations was developed. This method employs (a) a variational functional that is more accurate than the standard direct functional, (b) a representation of the deterministically obtained adjoint flux that is especially accurate for optically thick problems with high scattering ratios, and (c) estimates of the forward flux obtained by Monte Carlo. The VVR method requires no nonanalog Monte Carlo biasing, but it may be used in conjunction with Monte Carlo biasing schemes. Some results are presented from a class of criticality calculations involving alternating arrays of fuel and moderator regions

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

Science.gov (United States)

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

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

Energy Technology Data Exchange (ETDEWEB)

Ford, Denise Christine [Northwestern Univ., Evanston, IL (United States)

2013-03-01

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

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

Science.gov (United States)

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

2013-09-01

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 into 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.

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

International Nuclear Information System (INIS)

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

2013-01-01

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 into 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. (paper)

Frequency-comb based collinear laser spectroscopy of Be for nuclear structure investigations and many-body QED tests

CERN Document Server

Krieger, A

2017-01-01

Absolute transition frequencies of the $2s\\,^2{\\rm{S}}_{1/2}$ $\\rightarrow$ $2p\\,^2{\\rm{P}}_{1/2,3/2}$ transitions in Be$^+$ were measured with a frequency comb in stable and short-lived isotopes at ISOLDE (CERN) using collinear laser spectroscopy. Quasi-simultaneous measurements in copropagating and counterpropagating geometry were performed to become independent from acceleration voltage determinations for Doppler-shift corrections of the fast ion beam. Isotope shifts and fine structure splittings were obtained from the absolute transition frequencies with accuracies better than 1\\,MHz and led to a precise determination of the nuclear charge radii of $^{7,10-12}$Be relative to the stable isotope $^9$Be. Moreover, an accurate determination of the $2p$ fine structure splitting allowed a test of high-precision bound-state QED calculations in the three-electron system. Here, we describe the laser spectroscopic method in detail, including several tests that were carried out to determine or estimate systematic un...

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

Science.gov (United States)

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.

A method for an accurate in-flight calibration of AVHRR data for vegetation index calculation

OpenAIRE

Asmami , Mbarek; Wald , Lucien

1992-01-01

International audience; A significant degradation in the Advanced Very High Resolution Radiometer (AVHRR) responsitivity, on the NOAA satellite series, has occurred since the prelaunch calibration and with time since launch. This affects the index vegetation (NDVI), which is an important source of information for monitoring vegetation conditions on regional and global scales. Many studies have been carried out which use the Viewing Earth calibration approach in order to provide accurate calib...

Accurate core-electron binding energy shifts from density functional theory

International Nuclear Information System (INIS)

Takahata, Yuji; Marques, Alberto Dos Santos

2010-01-01

Current review covers description of density functional methods of calculation of accurate core-electron binding energy (CEBE) of second and third row atoms; applications of calculated CEBEs and CEBE shifts (ΔCEBEs) in elucidation of topics such as: hydrogen-bonding, peptide bond, polymers, DNA bases, Hammett substituent (σ) constants, inductive and resonance effects, quantitative structure activity relationship (QSAR), and solid state effect (WD). This review limits itself to works of mainly Chong and his coworkers for the period post-2002. It is not a fully comprehensive account of the current state of the art.

Effect of low-frequency power on dual-frequency capacitively coupled plasmas

International Nuclear Information System (INIS)

Yuan, Q H; Xin, Y; Huang, X J; Sun, K; Ning, Z Y; Yin, G Q

2008-01-01

In low-pressure dual-frequency capacitively coupled plasmas driven with 60/13.56 MHz, the effect of low-frequency power on the plasma characteristics was investigated using a compensated Langmuir electrostatic probe. At lower pressures (about 10 mTorr), it was possible to control the plasma density and the ion bombardment energy independently. As the pressure increased, this independent control could not be achieved. As the low-frequency power increased for the fixed high-frequency power, the electron energy probability function (EEPF) changed from Druyvesteyn-like to Maxwellian-like at pressures of 50 mTorr and higher, along with a drop in electron temperature. The plasma parameters were calculated and compared with simulation results.

Calculation of coupling factor for double-period accelerating structure

International Nuclear Information System (INIS)

Bian Xiaohao; Chen Huaibi; Zheng Shuxin

2005-01-01

In the design of the linear accelerating structure, the coupling factor between cavities is a crucial parameter. The error of coupling factor accounts for the electric or magnetic field error mainly. To accurately design the coupling iris, the accurate calculation of coupling factor is essential. The numerical simulation is widely used to calculate the coupling factor now. By using MAFIA code, two methods have been applied to calculate the dispersion characteristics of the single-period structure, one method is to simulate the traveling wave mode by the period boundary condition; another method is to simulate the standing wave mode by the electrical boundary condition. In this work, the authors develop the two methods to calculate the coupling factor of double-period accelerating structure. Compared to experiment, the results for both methods are very similar, and in agreement with measurement within 15% deviation. (authors)

Importance of Accurate Charges in Binding Affinity Calculations: A Case of Neuraminidase Series

Energy Technology Data Exchange (ETDEWEB)

Park, Kichul; Kyun, Nack Sung; Cho, Art E. [Korea Univ., Sejong (Korea, Republic of)

2013-02-15

It has been shown that calculating atomic charges using quantum mechanical level theory greatly improves the accuracy of docking. A protocol was developed and shown to be effective. That this protocol works is just a manifestation of the fact that electrostatic interactions are important in protein-ligand binding. In order to investigate how the same protocol helps in prediction of binding affinities, we took a series of known cocrystal structures of influenza neuraminidase inhibitors with the receptor and performed docking with Glide SP, Glide XP, and QPLD, the last being a workflow that incorporates QM/MM calculations to replace the fixed atomic charges of force fields with quantum mechanically recalculated ones at a given docking pose, and predicted the binding affinities of each cocrystal. The correlation with experimental binding affinities considerably improved with QPLD compared to Glide SP/XP yielding r{sup 2} = 0.83. The results suggest that for binding sites, such as that of neuraminidase, which are laden with hydrophilic residues, protocols such as QPLD which utilizes QM-based atomic charges can better predict the binding affinities.

Fast and accurate three-dimensional point spread function computation for fluorescence microscopy.

Science.gov (United States)

Li, Jizhou; Xue, Feng; Blu, Thierry

2017-06-01

The point spread function (PSF) plays a fundamental role in fluorescence microscopy. A realistic and accurately calculated PSF model can significantly improve the performance in 3D deconvolution microscopy and also the localization accuracy in single-molecule microscopy. In this work, we propose a fast and accurate approximation of the Gibson-Lanni model, which has been shown to represent the PSF suitably under a variety of imaging conditions. We express the Kirchhoff's integral in this model as a linear combination of rescaled Bessel functions, thus providing an integral-free way for the calculation. The explicit approximation error in terms of parameters is given numerically. Experiments demonstrate that the proposed approach results in a significantly smaller computational time compared with current state-of-the-art techniques to achieve the same accuracy. This approach can also be extended to other microscopy PSF models.

Communication: Quantitative multi-site frequency maps for amide I vibrational spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Reppert, Mike [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Department of Chemistry, University of Chicago, Chicago, Illinois 60637 (United States); Tokmakoff, Andrei, E-mail: tokmakoff@uchicago.edu [Department of Chemistry, University of Chicago, Chicago, Illinois 60637 (United States)

2015-08-14

An accurate method for predicting the amide I vibrational spectrum of a given protein structure has been sought for many years. Significant progress has been made recently by sampling structures from molecular dynamics simulations and mapping local electrostatic variables onto the frequencies of individual amide bonds. Agreement with experiment, however, has remained largely qualitative. Previously, we used dipeptide fragments and isotope-labeled constructs of the protein G mimic NuG2b as experimental standards for developing and testing amide I frequency maps. Here, we combine these datasets to test different frequency-map models and develop a novel method to produce an optimized four-site potential (4P) map based on the CHARMM27 force field. Together with a charge correction for glycine residues, the optimized map accurately describes both experimental datasets, with average frequency errors of 2–3 cm{sup −1}. This 4P map is shown to be convertible to a three-site field map which provides equivalent performance, highlighting the viability of both field- and potential-based maps for amide I spectral modeling. The use of multiple sampling points for local electrostatics is found to be essential for accurate map performance.

Passivation of boron in silicon by hydrogen and muonium: calculation of electric field gradients, quadrupole resonance frequencies and cross relaxation functions

International Nuclear Information System (INIS)

Maric, Dj.M.; Meier, P.F.; Vogel, S.; Davis, E.A.

1991-01-01

The possibility of studying impurity passivation complexes in semiconductors by quadrupole resonance spectroscopy is examined. The problem is illustrated for the case of boron in silicon passivated with hydrogen or, equivalently, with muonium, since the radioactive light isotope in principle offers a greater sensitivity for detection of the spectra. Ab initio calculations on suitable cluster models of the passivation complexes provide estimates of the electric field gradients at the quadrupolar nuclei, and thereby predictions of the quadrupole resonance frequencies. Detection via cross-relaxation techniques is proposed, notably muon level crossing resonance (μLCR), and illustrated by calculation of the time dependence of the muon polarization function. Possible reasons for the absence of quadrupolar resonances in μLCR spectra recorded in exploratory experiments are discussed; these include the existence of a local tunnelling mode for the lighter isotope. (author)

Counting Word Frequencies with Python

Directory of Open Access Journals (Sweden)

William J. Turkel

2012-07-01

Full Text Available Your list is now clean enough that you can begin analyzing its contents in meaningful ways. Counting the frequency of specific words in the list can provide illustrative data. Python has an easy way to count frequencies, but it requires the use of a new type of variable: the dictionary. Before you begin working with a dictionary, consider the processes used to calculate frequencies in a list.

Cost Calculation Model for Logistics Service Providers

Directory of Open Access Journals (Sweden)

Zoltán Bokor

2012-11-01

Full Text Available The exact calculation of logistics costs has become a real challenge in logistics and supply chain management. It is essential to gain reliable and accurate costing information to attain efficient resource allocation within the logistics service provider companies. Traditional costing approaches, however, may not be sufficient to reach this aim in case of complex and heterogeneous logistics service structures. So this paper intends to explore the ways of improving the cost calculation regimes of logistics service providers and show how to adopt the multi-level full cost allocation technique in logistics practice. After determining the methodological framework, a sample cost calculation scheme is developed and tested by using estimated input data. Based on the theoretical findings and the experiences of the pilot project it can be concluded that the improved costing model contributes to making logistics costing more accurate and transparent. Moreover, the relations between costs and performances also become more visible, which enhances the effectiveness of logistics planning and controlling significantly

Detailed resonance absorption calculations with the Monte Carlo code MCNP and collision probability version of the slowing down code ROLAIDS

International Nuclear Information System (INIS)

Kruijf, W.J.M. de; Janssen, A.J.

1994-01-01

Very accurate Mote Carlo calculations with Monte Carlo Code have been performed to serve as reference for benchmark calculations on resonance absorption by U 238 in a typical PWR pin-cell geometry. Calculations with the energy-pointwise slowing down code calculates the resonance absorption accurately. Calculations with the multigroup discrete ordinates code XSDRN show that accurate results can only be achieved with a very fine energy mesh. (authors). 9 refs., 5 figs., 2 tabs

Frequency Adaptive Repetitive Control of Grid-Tied Three-Phase PV Inverters

DEFF Research Database (Denmark)

Zhou, Keliang; Yang, Yongheng; Blaabjerg, Frede

2016-01-01

Repetitive control offers an accurate current control scheme for grid-tied converters to feed high quality sinusoidal current into the grid. However, with grid frequency being treated as a constant value, conventional repetitive controller fail to produce high quality feeding current in the prese......Repetitive control offers an accurate current control scheme for grid-tied converters to feed high quality sinusoidal current into the grid. However, with grid frequency being treated as a constant value, conventional repetitive controller fail to produce high quality feeding current...

A Study on Fire Ignition Frequency of UCN 3 during Shutdown

International Nuclear Information System (INIS)

Kim, Kilyoo; Kang, DaeIl; Jang, Seung-Cheol

2014-01-01

A fire ignition frequency of UCN 3 during shutdown, i.e., during POS 3, 4, 5, 6 was calculated by using the new fire PSA method suggested in NUREG/CR-7114. As the fire ignition frequency during full power is calculated by the fixed ignition source and the transient ignition source, the one during shutdown is also calculated by the fixed and the transient ignition source. Since the fixed ignition source was already verified through the walkdown although the walkdown is for the fixed ignition source during full power, additional walkdown for the one during shutdown is not necessary. In the paper, how the fire ignition frequency of UCN 3 during shutdown was calculated is described. A fire ignition frequency of UCN 3 during shutdown, i.e., during POS 3, 4, 5, 6 was calculated by using the new fire PSA method suggested in NUREG/CR-7114. We make the transient ignition fire frequency of each BIN vary according to the daily work order of each POS

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

Science.gov (United States)

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.

Frequency shifts in stimulated Raman scattering

International Nuclear Information System (INIS)

Zinth, W.; Kaiser, W.

1980-01-01

The nonresonant contributions to the nonlinear susceptibility chisup(()3) produce a frequency chirp during stimulated Raman scattering. In the case of transient stimulated Raman scattering, the spectrum of the generated Stokes pulse is found at higher frequencies than expected from spontaneous Raman data. The frequency difference can be calculated from the theory of stimulated Raman scattering. (orig.)

Experimental evaluation of analytical penumbra calculation model for wobbled beams

International Nuclear Information System (INIS)

Kohno, Ryosuke; Kanematsu, Nobuyuki; Yusa, Ken; Kanai, Tatsuaki

2004-01-01

The goal of radiotherapy is not only to apply a high radiation dose to a tumor, but also to avoid side effects in the surrounding healthy tissue. Therefore, it is important for carbon-ion treatment planning to calculate accurately the effects of the lateral penumbra. In this article, for wobbled beams under various irradiation conditions, we focus on the lateral penumbras at several aperture positions of one side leaf of the multileaf collimator. The penumbras predicted by an analytical penumbra calculation model were compared with the measured results. The results calculated by the model for various conditions agreed well with the experimental ones. In conclusion, we found that the analytical penumbra calculation model could predict accurately the measured results for wobbled beams and it was useful for carbon-ion treatment planning to apply the model

High-frequency modulation of ion-acoustic waves.

Science.gov (United States)

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.

RareVar: A Framework for Detecting Low-Frequency Single-Nucleotide Variants.

Science.gov (United States)

Hao, Yangyang; Xuei, Xiaoling; Li, Lang; Nakshatri, Harikrishna; Edenberg, Howard J; Liu, Yunlong

2017-07-01

Accurate identification of low-frequency somatic point mutations in tumor samples has important clinical utilities. Although high-throughput sequencing technology enables capturing such variants while sequencing primary tumor samples, our ability for accurate detection is compromised when the variant frequency is close to the sequencer error rate. Most current experimental and bioinformatic strategies target mutations with ≥5% allele frequency, which limits our ability to understand the cancer etiology and tumor evolution. We present an experimental and computational modeling framework, RareVar, to reliably identify low-frequency single-nucleotide variants from high-throughput sequencing data under standard experimental protocols. RareVar protocol includes a benchmark design by pooling DNAs from already sequenced individuals at various concentrations to target variants at desired frequencies, 0.5%-3% in our case. By applying a generalized, linear model-based, position-specific error model, followed by machine-learning-based variant calibration, our approach outperforms existing methods. Our method can be applied on most capture and sequencing platforms without modifying the experimental protocol.

Frequency to Voltage Converter Analog Front-End Prototype

Science.gov (United States)

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.

Efficient sound barrier calculations with the BEM

DEFF Research Database (Denmark)

Juhl, Peter Møller; Cutanda Henriquez, Vicente

2018-01-01

The Boundary Element Method has been used for calculating the effect of introducing sound barriers for some decades. The method has also been used for optimizing the shape of the barrier and in some cases the effects of introducing sound absorption. However, numerical calculations are still quite...... time consuming and inconvenient to use, which is limiting their use for many practical problems. Moreover, measurements are mostly taken in one-third or full octave bands opposed to the numerical computations at specific frequencies, which then has to be conducted using a fine density in frequencies....... This paper addresses some of the challenges and possible solutions for developing BEM into a more efficient tool for sound barrier calculations....

Generalized diffusion theory for calculating the neutron transport scalar flux

International Nuclear Information System (INIS)

Alcouffe, R.E.

1975-01-01

A generalization of the neutron diffusion equation is introduced, the solution of which is an accurate approximation to the transport scalar flux. In this generalization the auxiliary transport calculations of the system of interest are utilized to compute an accurate, pointwise diffusion coefficient. A procedure is specified to generate and improve this auxiliary information in a systematic way, leading to improvement in the calculated diffusion scalar flux. This improvement is shown to be contingent upon satisfying the condition of positive calculated-diffusion coefficients, and an algorithm that ensures this positivity is presented. The generalized diffusion theory is also shown to be compatible with conventional diffusion theory in the sense that the same methods and codes can be used to calculate a solution for both. The accuracy of the method compared to reference S/sub N/ transport calculations is demonstrated for a wide variety of examples. (U.S.)

Numerical challenges of short range wake field calculations

Energy Technology Data Exchange (ETDEWEB)

Lau, Thomas; Gjonaj, Erion; Weiland, Thomas [Technische Universitaet Darmstadt (Germany). Institut fuer Theorie Elektromagnetischer Felder (TEMF)

2011-07-01

For present and future accelerator projects with ultra short bunches the accurate and reliable calculation of short range wake fields is an important issue. However, the numerical calculation of short range wake fields is a numerical challenging task. The presentation gives an overview over the numerical challenges and techniques for short range wake field calculations. Finally, some simulation results obtained by the program PBCI developed at the TU Darmstadt are presented.

Observations of a low-frequency cutoff in magnetospheric radio noise received on Imp 6

International Nuclear Information System (INIS)

Vesecky, J.F.; Frankel, M.S.

1975-01-01

Observations of magnetospheric radio noise by the Goddard Space Flight Center radio experiment on the Imp 6 spacecraft have revealed a quasi-continuous component at frequencies between 30 and 110 kHz. When the spacecraft is in the interplanetary medium or the magnetosheath, a low-frequency cutoff often characterizes the otherwise power law (f - /sup alpha/) spectrum of this noise. A positive correlation is observed between this cutoff frequency f) and the solar wind plasma frequency f), deduced from the Los Alamos plasma experiment on the same spacecraft; on the average, f)approx. =1.3f). If one pictures the magnetosheath as a homogeneous layer of plasma lying between the radio noise source (at Lapprox.4--7) and the spacecraft in the interplanetary medium and having an electron density 2--3 times that of the solar wind, then one will expect f)approximately-greater-than2 1 / 2 f)--3 1 / 2 f). Within the limits of experimental error this simple model correctly accounts for the observations. A rough calculation shows that radio wave scattering by electron density fluctuations in the magnetosheath plasma is likely to be important for frequencies below 200 kHz. However, the effects of such scattering cannot be detected in the Imp 6 observations considered here because neither concurrent measurements nor sufficiently accurate models of the necessar []magnetosheath plasma parameters are presently available

Dose Calculation Accuracy of the Monte Carlo Algorithm for CyberKnife Compared with Other Commercially Available Dose Calculation Algorithms

International Nuclear Information System (INIS)

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.

Ultrasound breast imaging using frequency domain reverse time migration

Science.gov (United States)

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.

Calculation of One-dimensional Forward Modelling of Helicopter-borne Electromagnetic Data and a Sensitivity Matrix Using Fast Hankel Transforms

Directory of Open Access Journals (Sweden)

Abolfazl Asadian

2014-06-01

Full Text Available The helicopter-borne electromagnetic (HEM frequency-domain exploration method is an airborne electromagnetic (AEM technique that is widely used for vast and rough areas for resistivity imaging. The vast amount of digitized data flowing from the HEM method requires an efficient and accurate inversion algorithm. Generally, the inverse modelling of HEM data in the first step requires a precise and efficient technique provided by a forward modelling algorithm. The exact calculation of the sensitivity matrix or Jacobian is also of the utmost importance. As such, the main objective of this study is to design an efficient algorithm for the forward modelling of HEM frequency-domain data for the configuration of horizontal coplanar (HCP coils using fast Hankel transforms (FHTs. An attempt is also made to use an analytical approach to derive the required equations for the Jacobian matrix. To achieve these goals, an elaborated algorithm for the simultaneous calculation of the forward computation and sensitivity matrix is provided. Finally, using two synthetic models, the accuracy of the calculations of the proposed algorithm is verified. A comparison indicates that the obtained results of forward modelling are highly consistent with those reported in Simon et al. (2009 for a four-layer model. Furthermore, the comparison of the results for the sensitivity matrix for a two-layer model with those obtained from software is being used by the BGR Centre in Germany, showing that the proposed algorithm enjoys a high degree of accuracy in calculating this matrix.

Physical consequences of the alpha/beta rule which accurately calculates particle masses

Energy Technology Data Exchange (ETDEWEB)

Greulich, Karl Otto [Fritz Lipmann Institute, Beutenbergstr.11, D07745 Jena (Germany)

2015-07-01

Using the fine structure constant α (=1/137.036), the proton vs. electron mass ratio β (= 1836.2) and the integers m and n, the α/β rule: m{sub particle} = α{sup -n} x β m x 27.2 eV/c{sup 2} allows almost exact calculation of particle masses. (K.O.Greulich, DPG Spring meeting 2014, Mainz, T99.4) With n=2, m=0 the electron mass becomes 510.79 keV/c{sup 2} (experimental 511 keV/c{sup 2}) With n=2, m=1 the proton mass is 937.9 MeV/c{sup 2} (literature 938.3 MeV/c{sup 2}). For n=3 and m=1 a particle with 128.6 GeV/c{sup 2} close to the reported Higgs mass, is expected. For n=14 and m=-1 the Planck mass results. The calculated masses for gauge bosons and for quarks have similar accuracy. All masses fit into the same scheme (the alpha/beta rule), indicating that non of these particle masses play an extraordinary role. Particularly, the Higgs Boson, often termed the *God particle* plays in this sense no extraordinary role. In addition, particle masses are intimately correlated with the fine structure constant α. If particle masses have been constant over all times, α must have been constant over these times. In addition, the ionization energy of the hydrogen atom (13.6 eV) needs to have been constant if particle masses have been unchanged or vice versa. In conclusion, the α/β rule needs to be taken into account when cosmological models are developed.

Microscopic theory of the phonon frequencies in BCC barium

International Nuclear Information System (INIS)

Oli, B.A.

1988-09-01

The phonon dispersion frequencies are calculated from first principles for bbc barium using a resonance pseudopotential model which incorporates the effect of s-d hybridization. It was also possible using this scheme to account for the anomalous feature of the Ba dispersion curve observed experimentally in the (ξ,0,0) direction where the frequencies of the transverse branch are higher than the frequencies of the longitudinal branch. The frequencies obtained were also used to calculate the phonon density of states by the linear-analytic tetrahedra method of zone integration. The results of these calculations are qualitatively in good agreement with experimental data, and provide further support to the interpretation of the anomalous behaviour in the (ξ,0,0) direction as arising from s-d hybridization. (author). 27 refs, 4 figs, 3 tabs

A new Monte Carlo method for neutron noise calculations in the frequency domain

International Nuclear Information System (INIS)

Rouchon, Amélie; Zoia, Andrea; Sanchez, Richard

2017-01-01

Neutron noise equations, which are obtained by assuming small perturbations of macroscopic cross sections around a steady-state neutron field and by subsequently taking the Fourier transform in the frequency domain, have been usually solved by analytical techniques or by resorting to diffusion theory. A stochastic approach has been recently proposed in the literature by using particles with complex-valued weights and by applying a weight cancellation technique. We develop a new Monte Carlo algorithm that solves the transport neutron noise equations in the frequency domain. The stochastic method presented here relies on a modified collision operator and does not need any weight cancellation technique. In this paper, both Monte Carlo methods are compared with deterministic methods (diffusion in a slab geometry and transport in a simplified rod model) for several noise frequencies and for isotropic and anisotropic noise sources. Our stochastic method shows better performances in the frequency region of interest and is easier to implement because it relies upon the conventional algorithm for fixed-source problems.

Verification and validation of XSDRNPM code for tank waste calculations

International Nuclear Information System (INIS)

ROGERS, C.A.

1999-01-01

This validation study demonstrates that the XSDRNPM computer code accurately calculates the infinite neutron multiplication for water-moderated systems of low enriched uranium, plutonium, and iron. Calculations are made on a 200 MHz Brvo MS 5200M personal

Calculation of the Touschek lifetime in electron storage rings

International Nuclear Information System (INIS)

Walker, R.P.

1987-01-01

Various formulae for calculating the Touschek lifetime of a ribbon beam of electrons are examined. It is shown that two commonly used approximations can give inaccurate results in certain circumstances. A method is suggested for calculating the lifetime accurately and efficiently using a combination of formulae

Isochronous Cyclotron Closed Equilibrium Orbit Calculation Program Description

CERN Document Server

Kian, I N; Tarashkevich, R

2003-01-01

The Equilibrium Orbit Research Program - EORP, written in C++ with the use of Visual C++ is described. The program is intended for the calculation of the particle rotation frequency and particle kinetic energy in the closed equilibrium orbits of an isochronous cyclotron, where the closed equilibrium orbits are described through the radius and particle momentum angle: r_{eo}(\\theta) and \\varphi_{p}(\\theta). The program algorithm was developed on the basis of articles, lecture notes and original analytic calculations. The results of calculations by the EORP were checked and confirmed by using the results of calculations by the numerical methods. The discrepancies between the EORP results and the numerical method results for the calculations of the particle rotation frequency and particle kinetic energy are within the limits of \\pm1\\cdot10^{-4}. The EORP results and the numerical method results for the calculations of r_{eo}(\\theta) and \\varphi_{p}(\\theta) practically coincide. All this proves the accuracy of ca...

Effective collision frequency of electrons in noble gases

International Nuclear Information System (INIS)

Baille, P.; Chang, J.-S.; Claude, A.; Yau, A.W.; Hobson, R.M.; Ogram, G.L.

1981-01-01

The electron-neutral collision frequency in the noble gases has been calculated using recent numerical results for momentum transfer cross sections by assuming a Maxwellian distribution of electron velocities. In all these gases, except for argon, good agreement is obtained with most previously published experimental and theoretical data. Mean free path, mobilities and diffusion coefficients are also calculated from the resulting effective collision frequencies. The empirical formulae are presented for an electron temperature dependence of the electron-neutral collision frequency for all noble gases up to Tsub(e) < approximately 25.000 K. (author)

Monte Carlo alpha calculation

Energy Technology Data Exchange (ETDEWEB)

Brockway, D.; Soran, P.; Whalen, P.

1985-01-01

A Monte Carlo algorithm to efficiently calculate static alpha eigenvalues, N = ne/sup ..cap alpha..t/, for supercritical systems has been developed and tested. A direct Monte Carlo approach to calculating a static alpha is to simply follow the buildup in time of neutrons in a supercritical system and evaluate the logarithmic derivative of the neutron population with respect to time. This procedure is expensive, and the solution is very noisy and almost useless for a system near critical. The modified approach is to convert the time-dependent problem to a static ..cap alpha../sup -/eigenvalue problem and regress ..cap alpha.. on solutions of a/sup -/ k/sup -/eigenvalue problem. In practice, this procedure is much more efficient than the direct calculation, and produces much more accurate results. Because the Monte Carlo codes are intrinsically three-dimensional and use elaborate continuous-energy cross sections, this technique is now used as a standard for evaluating other calculational techniques in odd geometries or with group cross sections.

Building a good initial model for full-waveform inversion using frequency shift filter

Science.gov (United States)

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 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.

Spallation reactions: calculations

International Nuclear Information System (INIS)

Bertini, H.W.

1975-01-01

Current methods for calculating spallation reactions over various energy ranges are described and evaluated. Recent semiempirical fits to existing data will probably yield the most accurate predictions for these reactions in general. However, if the products in question have binding energies appreciably different from their isotropic neighbors and if the cross section is approximately 30 mb or larger, then the intranuclear-cascade-evaporation approach is probably better suited. (6 tables, 12 figures, 34 references) (U.S.)

Isochronous cyclotron closed equilibrium orbit calculation program description

International Nuclear Information System (INIS)

Kiyan, I.N.; Vorozhtsov, S.B.; Tarashkevich, R.

2003-01-01

The Equilibrium Orbit Research Program - EORP, written in C++ with the use of Visual C++ is described. The program is intended for the calculation of the particle rotation frequency and particle kinetic energy in the closed equilibrium orbits of an isochronous cyclotron, where the closed equilibrium orbits are described through the radius and particle momentum angle: r eo (θ) and φ p (θ). The program algorithm was developed on the basis of articles, lecture notes and original analytic calculations. The results of calculations by the EORP were checked and confirmed by using the results of calculations by the numerical methods. The discrepancies between the EORP results and the numerical method results for the calculations of the particle rotation frequency and particle kinetic energy are within the limits of ±1·10 -4 . The EORP results and the numerical method results for the calculations of r eo (θ) and φ p (θ) practically coincide. All this proves the accuracy of calculations by the EORP for the isochronous cyclotrons with the azimuthally varied fields. As is evident from the results of calculations, the program can be used for the calculations of both straight - sector and spiral-sector isochronous cyclotrons. (author)

Large scale GW calculations

International Nuclear Information System (INIS)

Govoni, Marco; Argonne National Lab., Argonne, IL; Galli, Giulia; Argonne National Lab., Argonne, IL

2015-01-01

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 interfaces with thousands of electrons

Occlusion culling and calculation for a computer generated hologram using spatial frequency index method

International Nuclear Information System (INIS)

Zhao, Kai; Yan, Xingpeng; Jiang, Xiaoyu; Huang, Yingqing

2015-01-01

A spatial frequency index method is proposed to cull occlusion and generate a hologram. Object points with the same spatial frequency are put into a set for their mutual occlusion. The hidden surfaces of the three-dimensional (3D) scene are quickly removed through culling the object points that are furthest from the hologram plane in the set. The phases of plane wave, which are only interrelated with the spatial frequencies, are precomputed and stored in a table. According to the spatial frequency of the object points, the phases of plane wave for generating fringes are obtained directly from the table. Three 3D scenes are chosen to verify the spatial frequency index method. Both numerical simulation and optical reconstruction are performed. Experimental results demonstrate that the proposed method can cull the hidden surfaces of the 3D scene correctly. The occlusion effect of the 3D scene can be well reproduced. The computational speed is better than that obtained using conventional methods but is still time-consuming. (paper)

Validation of an Online Food Frequency Questionnaire against Doubly Labelled Water and 24 h Dietary Recalls in Pre-School Children.

Science.gov (United States)

Delisle Nyström, Christine; Henriksson, Hanna; Alexandrou, Christina; Bergström, Anna; Bonn, Stephanie; Bälter, Katarina; Löf, Marie

2017-01-13

The development of easy-to-use and accurate methods to assess the intake of energy, foods and nutrients in pre-school children is needed. KidMeal-Q is an online food frequency questionnaire developed for the LifeGene prospective cohort study in Sweden. The aims of this study were to compare: (i) energy intake (EI) obtained using KidMeal-Q to total energy expenditure (TEE) measured via doubly labelled water and (ii) the intake of certain foods measured using KidMeal-Q to intakes acquired by means of 24 h dietary recalls in 38 children aged 5.5 years. The mean EI calculated using KidMeal-Q was statistically different ( p food frequency questionnaires. However, its accuracy needs to be improved before it can be used in studies in pre-school children.

An improved method for estimating the frequency correlation function

KAUST Repository

Chelli, Ali; Pä tzold, Matthias

2012-01-01

For time-invariant frequency-selective channels, the transfer function is a superposition of waves having different propagation delays and path gains. In order to estimate the frequency correlation function (FCF) of such channels, the frequency averaging technique can be utilized. The obtained FCF can be expressed as a sum of auto-terms (ATs) and cross-terms (CTs). The ATs are caused by the autocorrelation of individual path components. The CTs are due to the cross-correlation of different path components. These CTs have no physical meaning and leads to an estimation error. We propose a new estimation method aiming to improve the estimation accuracy of the FCF of a band-limited transfer function. The basic idea behind the proposed method is to introduce a kernel function aiming to reduce the CT effect, while preserving the ATs. In this way, we can improve the estimation of the FCF. The performance of the proposed method and the frequency averaging technique is analyzed using a synthetically generated transfer function. We show that the proposed method is more accurate than the frequency averaging technique. The accurate estimation of the FCF is crucial for the system design. In fact, we can determine the coherence bandwidth from the FCF. The exact knowledge of the coherence bandwidth is beneficial in both the design as well as optimization of frequency interleaving and pilot arrangement schemes. © 2012 IEEE.

An improved method for estimating the frequency correlation function

KAUST Repository

Chelli, Ali

2012-04-01

For time-invariant frequency-selective channels, the transfer function is a superposition of waves having different propagation delays and path gains. In order to estimate the frequency correlation function (FCF) of such channels, the frequency averaging technique can be utilized. The obtained FCF can be expressed as a sum of auto-terms (ATs) and cross-terms (CTs). The ATs are caused by the autocorrelation of individual path components. The CTs are due to the cross-correlation of different path components. These CTs have no physical meaning and leads to an estimation error. We propose a new estimation method aiming to improve the estimation accuracy of the FCF of a band-limited transfer function. The basic idea behind the proposed method is to introduce a kernel function aiming to reduce the CT effect, while preserving the ATs. In this way, we can improve the estimation of the FCF. The performance of the proposed method and the frequency averaging technique is analyzed using a synthetically generated transfer function. We show that the proposed method is more accurate than the frequency averaging technique. The accurate estimation of the FCF is crucial for the system design. In fact, we can determine the coherence bandwidth from the FCF. The exact knowledge of the coherence bandwidth is beneficial in both the design as well as optimization of frequency interleaving and pilot arrangement schemes. © 2012 IEEE.

Electron and bremsstrahlung penetration and dose calculation

Science.gov (United States)

Watts, J. W., Jr.; Burrell, M. O.

1972-01-01

Various techniques for the calculation of electron and bremsstrahlung dose deposition are described. Energy deposition, transmission, and reflection coefficients for electrons incident on plane slabs are presented, and methods for their use in electron dose calculations were developed. A method using the straight-ahead approximation was also developed, and the various methods were compared and found to be in good agreement. Both accurate and approximate methods of calculating bremsstrahlung dose were derived and compared. Approximation is found to give a good estimate of dose where the electron spectrum falls off exponentially with energy.

Total energy calculations from self-energy models

International Nuclear Information System (INIS)

Sanchez-Friera, P.

2001-06-01

Density-functional theory is a powerful method to calculate total energies of large systems of interacting electrons. The usefulness of this method, however, is limited by the fact that an approximation is required for the exchange-correlation energy. Currently used approximations (LDA and GGA) are not sufficiently accurate in many physical problems, as for instance the study of chemical reactions. It has been shown that exchange-correlation effects can be accurately described via the self-energy operator in the context of many-body perturbation theory. This is, however, a computationally very demanding approach. In this thesis a new scheme for calculating total energies is proposed, which combines elements from many-body perturbation theory and density-functional theory. The exchange-correlation energy functional is built from a simplified model of the self-energy, that nevertheless retains the main features of the exact operator. The model is built in such way that the computational effort is not significantly increased with respect to that required in a typical density-functional theory calculation. (author)

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

Science.gov (United States)

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.

Heavy-Particle Collisions Involving Many Active Electrons: How (In-)Accurate Are Our Calculated Cross Sections?

International Nuclear Information System (INIS)

Kirchner, Tom

2014-01-01

Full text: The theoretical description of ion-atom and ion-molecule collisions is a difficult task: one deals with a two-center or a multi-center problem, for which standard angular momentum expansions do not work very well, and one typically faces the problem that several processes, such as electron transfer and ionization into the continuum, compete with each other. If more than two electrons are present, the numerical solution of the full Schrödinger equation of the collision system is out of reach and assumptions and approximations have to be introduced at the outset. This is to say that one solves (at most) a model in order to describe the collision system and, as a consequence, has to deal with a two-fold problem when it comes to estimating the uncertainties and inaccuracies of the calculated data: (i) to assess the limitations of the model (which may be compared with quantifying systematic errors in an experiment); (ii) to perform careful convergence studies for the numerical procedures involved (which may be compared with narrowing statistical experimental errors). These two interrelated problems were illustrated by using a recent work on X-ray emission from a highly-charged ion after electron capture as an example. The calculations for this problem are based on the assumption that collisional capture and post-collisional de-excitation processes can be treated independently. This introduces a first systematic error, but probably a very small one, because capture and de-excitation take place on different time scales. Similarly, the assumption of a classical straight-line projectile trajectory is uncritical. Three sources of significant uncertainties are present in the collision calculation: (i) usage of the independent-electron model, (ii) usage of a finite basis set to solve the single-electron time-dependent Schrödinger equation, (iii) usage of multinomial statistics to calculate multiple (shell-specific) capture probabilities, which form the starting

Rapid Active Power Control of Photovoltaic Systems for Grid Frequency Support

Energy Technology Data Exchange (ETDEWEB)

Hoke, Anderson; Shirazi, Mariko; Chakraborty, Sudipta; Muljadi, Eduard; Maksimovic, Dragan

2017-01-01

As deployment of power electronic coupled generation such as photovoltaic (PV) systems increases, grid operators have shown increasing interest in calling on inverter-coupled generation to help mitigate frequency contingency events by rapidly surging active power into the grid. When responding to contingency events, the faster the active power is provided, the more effective it may be for arresting the frequency event. This paper proposes a predictive PV inverter control method for very fast and accurate control of active power. This rapid active power control method will increase the effectiveness of various higher-level controls designed to mitigate grid frequency contingency events, including fast power-frequency droop, inertia emulation, and fast frequency response, without the need for energy storage. The rapid active power control method, coupled with a maximum power point estimation method, is implemented in a prototype PV inverter connected to a PV array. The prototype inverter's response to various frequency events is experimentally confirmed to be fast (beginning within 2 line cycles and completing within 4.5 line cycles of a severe test event) and accurate (below 2% steady-state error).

Online plasma calculator

Science.gov (United States)

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.

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

Science.gov (United States)

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.

Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional

OpenAIRE

Su, Julius T.; Xu, Xin; Goddard, William A., III

2004-01-01

We predict structures and energies of water clusters containing up to 19 waters with X3LYP, an extended hybrid density functional designed to describe noncovalently bound systems as accurately as covalent systems. Our work establishes X3LYP as the most practical ab initio method today for calculating accurate water cluster structures and energies. We compare X3LYP/aug-cc-pVTZ energies to the most accurate theoretical values available (n = 2−6, 8), MP2 with basis set superposition error (BSSE)...

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

Science.gov (United States)

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

Laser generated ultrasound sources using polymer nanocomposites for high frequency metrology

KAUST Repository

Rajagopal, Srinath

2017-11-22

Accurate characterisation of ultrasound fields generated by diagnostic and therapeutic transducers is critical for patient safety. This requires hydrophones calibrated to a traceable standard. The existing implementation of the primary standard at the National Measurement Institutes, e.g., NPL and PTB, can provide accurate calibration to a maximum frequency of 40MHz. However, the increasing use of high frequencies for both imaging and therapy necessitates calibrations to frequencies well beyond this range. For this to be possible, a source of high amplitude, broadband, quasi-planar and stable ultrasound fields is required. This is difficult to achieve using conventional piezoelectric sources, but laser generated ultrasound is a promising technique in this regard. In this study various polymer-carbon nanotube nanocomposites (PNC) were fabricated and tested for their suitability for such an application.

Molecular transport calculations with Wannier Functions

DEFF Research Database (Denmark)

Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

2005-01-01

We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham scheme of density functional theory. We use an accurate plane...

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

Science.gov (United States)

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

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

Directory of Open Access Journals (Sweden)

Nelleke de Weerd

Full Text Available 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

Novel Simplified Model for Asynchronous Machine with Consideration of Frequency Characteristic

Directory of Open Access Journals (Sweden)

Changchun Cai

2014-01-01

Full Text Available The frequency characteristic of electric equipment should be considered in the digital simulation of power systems. The traditional asynchronous machine third-order transient model excludes not only the stator transient but also the frequency characteristics, thus decreasing the application sphere of the model and resulting in a large error under some special conditions. Based on the physical equivalent circuit and Park model for asynchronous machines, this study proposes a novel asynchronous third-order transient machine model with consideration of the frequency characteristic. In the new definitions of variables, the voltages behind the reactance are redefined as the linear equation of flux linkage. In this way, the rotor voltage equation is not associated with the derivative terms of frequency. However, the derivative terms of frequency should not always be ignored in the application of the traditional third-order transient model. Compared with the traditional third-order transient model, the novel simplified third-order transient model with consideration of the frequency characteristic is more accurate without increasing the order and complexity. Simulation results show that the novel third-order transient model for the asynchronous machine is suitable and effective and is more accurate than the widely used traditional simplified third-order transient model under some special conditions with drastic frequency fluctuations.

Impact of physiological variables and genetic background on myocardial frequency-resistivity relations in the intact beating murine heart.

Science.gov (United States)

Reyes, Maricela; Steinhelper, Mark E; Alvarez, Jorge A; Escobedo, Daniel; Pearce, John; Valvano, Jonathan W; Pollock, Brad H; Wei, Chia-Ling; Kottam, Anil; Altman, David; Bailey, Steven; Thomsen, Sharon; Lee, Shuko; Colston, James T; Oh, Jung Hwan; Freeman, Gregory L; Feldman, Marc D

2006-10-01

Conductance measurements for generation of an instantaneous left ventricular (LV) volume signal in the mouse are limited, because the volume signal is a combination of blood and LV muscle, and only the blood signal is desired. We have developed a conductance system that operates at two simultaneous frequencies to identify and remove the myocardial contribution to the instantaneous volume signal. This system is based on the observation that myocardial resistivity varies with frequency, whereas blood resistivity does not. For calculation of LV blood volume with the dual-frequency conductance system in mice, in vivo murine myocardial resistivity was measured and combined with an analytic approach. The goals of the present study were to identify and minimize the sources of error in the measurement of myocardial resistivity to enhance the accuracy of the dual-frequency conductance system. We extended these findings to a gene-altered mouse model to determine the impact of measured myocardial resistivity on the calculation of LV pressure-volume relations. We examined the impact of temperature, timing of the measurement during the cardiac cycle, breeding strain, anisotropy, and intrameasurement and interanimal variability on the measurement of intact murine myocardial resistivity. Applying this knowledge to diabetic and nondiabetic 11- and 20- to 24-wk-old mice, we demonstrated differences in myocardial resistivity at low frequencies, enhancement of LV systolic function at 11 wk and LV dilation at 20-24 wk, and histological and electron-microscopic studies demonstrating greater glycogen deposition in the diabetic mice. This study demonstrated the accurate technique of measuring myocardial resistivity and its impact on the determination of LV pressure-volume relations in gene-altered mice.

Development of Radio Frequency Antenna Radiation Simulation Software

International Nuclear Information System (INIS)

Mohamad Idris Taib; Rozaimah Abd Rahim; Noor Ezati Shuib; Wan Saffiey Wan Abdullah

2014-01-01

Antennas are widely used national wide for radio frequency propagation especially for communication system. Radio frequency is electromagnetic spectrum from 10 kHz to 300 GHz and non-ionizing. These radiation exposures to human being have radiation hazard risk. This software was under development using LabVIEW for radio frequency exposure calculation. For the first phase of this development, software purposely to calculate possible maximum exposure for quick base station assessment, using prediction methods. This software also can be used for educational purpose. Some results of this software are comparing with commercial IXUS and free ware NEC software. (author)

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

Science.gov (United States)

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.

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

KAUST Repository

Pan, Bing

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. © 2014 Elsevier Ltd.

Application of the new IAPWS Guideline on the fast and accurate calculation of steam and water properties with the Spline-Based Table Look-Up Method (SBTL) in RELAP-7

Energy Technology Data Exchange (ETDEWEB)

Kunick, Matthias; Kretzschmar, Hans-Joachim [Zittau/Goerlitz Univ. of Applied Sciences, Zittau (Germany). Dept. of Technical Thermodynamics; Berry, Ray A.; Martineau, Richard C. [Idaho National Laboratory, Idaho Falls, ID (United States). Nuclear Science and Technology; Gampe, Uwe [Dresden Univ. of Technology (Germany). Chair of Thermal Power Machinery and Plants

2017-07-15

The numerical simulation of thermalhydraulic processes in nuclear power plants requires very accurate and extremely fast algorithms for calculating the thermophysical properties of water and steam. In order to provide such algorithms, the International Association for the Properties of Water and Steam (IAPWS) has adopted the new ''IAPWS Guideline on the Fast Calculation of Steam and Water Properties with the Spline-Based Table Look-Up Method (SBTL)''. In this article, the SBTL method is applied to property functions of specific volume and specific internal energy (v,e) based on the scientific formulation IAPWS-95 and the latest IAPWS formulations for transport properties. From the newly generated SBTL functions, thermodynamic and transport properties as well as their derivatives and inverse functions are calculable in the fluid range of state for pressures up to 100 MPa and for temperatures up to 1273 K, including the metastable liquid and the metastable vapor regions. The SBTL functions reproduce the underlying formulations with an accuracy of 10-100 ppm and significantly reduced computing times. The SBTL method has been implemented into the nuclear reactor system safety analysis code RELAP-7 [2] to consider the real fluid behavior of water and steam in a novel 7-equation two-phase flow model.

Nuclear structure effects on calculated fast neutron reaction cross sections

International Nuclear Information System (INIS)

Avrigeanu, V.

1992-01-01

The importance of accurate low-lying level schemes for reaction cross section calculation and need for microscopically calculated levels are proved with reference to fast neutron induced reactions in the A = 50 atomic mass range. The uses of the discrete levels both for normalization of phenomenological level density approaches and within Hauser-Feshbach calculations are discussed in this respect. (Author)

An accurate test of calculated positions and lifetimes for Ne{sup 6+}(1s{sup 2}3lnl{sup '}) {sup 1}L states (n=3 and 4) using a high-resolution electron spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Bordenave-Montesquieu, A. E-mail: abm@irsamc.ups-tlse.fr; Moretto-Capelle, P.; Bordenave-Montesquieu, D

2003-05-01

An accurate test of available calculations for the autoionizing doubly excited states belonging to the Be-like 1s{sup 2}3lnl{sup '} Rydberg series of neon (positions and lifetimes) is presented in this short communication. These theoretical data are used to calculate electron line shapes which are compared, through a fitting procedure, with a high-resolution electron spectrum measured in Ne{sup 8+}(1s{sup 2}) + He collisional system, at 80 keV collision energy and 13.1 deg. observation angle. Present tests concern the n=3 and n=4 singlet states. It is found that some of these calculations suffer from large discrepancies with experiment and do not allow a description of the electron spectrum. A quantitative comparison of measured and calculated post-collisional Coulomb interaction-shifted line positions is also given and briefly discussed; for one theoretical data set, the agreement with experiment is found to be generally within {+-}50 meV; in contrast agreement with other data often considerably scatters within {+-}500 meV and sometimes more.

Electric field calculations in brain stimulation based on finite elements

DEFF Research Database (Denmark)

Windhoff, Mirko; Opitz, Alexander; Thielscher, Axel

2013-01-01

The need for realistic electric field calculations in human noninvasive brain stimulation is undisputed to more accurately determine the affected brain areas. However, using numerical techniques such as the finite element method (FEM) is methodologically complex, starting with the creation...... of accurate head models to the integration of the models in the numerical calculations. These problems substantially limit a more widespread application of numerical methods in brain stimulation up to now. We introduce an optimized processing pipeline allowing for the automatic generation of individualized...... the successful usage of the pipeline in six subjects, including field calculations for transcranial magnetic stimulation and transcranial direct current stimulation. The quality of the head volume meshes is validated both in terms of capturing the underlying anatomy and of the well-shapedness of the mesh...

Accurate Modeling of Advanced Reflectarrays

DEFF Research Database (Denmark)

Zhou, Min

to the conventional phase-only optimization technique (POT), the geometrical parameters of the array elements are directly optimized to fulfill the far-field requirements, thus maintaining a direct relation between optimization goals and optimization variables. As a result, better designs can be obtained compared...... of the incident field, the choice of basis functions, and the technique to calculate the far-field. Based on accurate reference measurements of two offset reflectarrays carried out at the DTU-ESA Spherical NearField Antenna Test Facility, it was concluded that the three latter factors are particularly important...... using the GDOT to demonstrate its capabilities. To verify the accuracy of the GDOT, two offset contoured beam reflectarrays that radiate a high-gain beam on a European coverage have been designed and manufactured, and subsequently measured at the DTU-ESA Spherical Near-Field Antenna Test Facility...

An Estimation Method for number of carrier frequency

Directory of Open Access Journals (Sweden)

Xiong Peng

2015-01-01

Full Text Available This paper proposes a method that utilizes AR model power spectrum estimation based on Burg algorithm to estimate the number of carrier frequency in single pulse. In the modern electronic and information warfare, the pulse signal form of radar is complex and changeable, among which single pulse with multi-carrier frequencies is the most typical one, such as the frequency shift keying (FSK signal, the frequency shift keying with linear frequency (FSK-LFM hybrid modulation signal and the frequency shift keying with bi-phase shift keying (FSK-BPSK hybrid modulation signal. In view of this kind of single pulse which has multi-carrier frequencies, this paper adopts a method which transforms the complex signal into AR model, then takes power spectrum based on Burg algorithm to show the effect. Experimental results show that the estimation method still can determine the number of carrier frequencies accurately even when the signal noise ratio (SNR is very low.

Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation

Science.gov (United States)

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.

Undergraduate paramedic students cannot do drug calculations

Science.gov (United States)

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

Undergraduate paramedic students cannot do drug calculations.

Science.gov (United States)

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.

Fragment-based quantum mechanical calculation of protein-protein binding affinities.

Science.gov (United States)

Wang, Yaqian; Liu, Jinfeng; Li, Jinjin; He, Xiao

2018-04-29

The electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method has been successfully utilized for efficient linear-scaling quantum mechanical (QM) calculation of protein energies. In this work, we applied the EE-GMFCC method for calculation of binding affinity of Endonuclease colicin-immunity protein complex. The binding free energy changes between the wild-type and mutants of the complex calculated by EE-GMFCC are in good agreement with experimental results. The correlation coefficient (R) between the predicted binding energy changes and experimental values is 0.906 at the B3LYP/6-31G*-D level, based on the snapshot whose binding affinity is closest to the average result from the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) calculation. The inclusion of the QM effects is important for accurate prediction of protein-protein binding affinities. Moreover, the self-consistent calculation of PB solvation energy is required for accurate calculations of protein-protein binding free energies. This study demonstrates that the EE-GMFCC method is capable of providing reliable prediction of relative binding affinities for protein-protein complexes. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

High resolution electromagnetic methods and low frequency dispersion of rock conductivity

OpenAIRE

Svetov, B. S.; Ageev, V. V.

1999-01-01

The influence of frequency dispersion of conductivity (induced polarization) of rocks on the results of electromagnetic (EM) sounding was studied on the basis of calculation of electric field of vertical magnetic dipole above horizontally layered polarizable sections. Frequency dispersion was approximated by the Debye formula. Polarizable homogeneous halfspace, two, three and multilayered sections were analyzed in frequency and time domains. The calculations for different values of chargeabil...

Three-dimensional electron-beam dose calculations

International Nuclear Information System (INIS)

Shiu, A.S.

1988-01-01

The MDAH pencil-beam algorithm developed by Hogstrom et al (1981) has been widely used in clinics for electron-beam dose calculations for radiotherapy treatment planning. The primary objective of this research was to address several deficiencies of that algorithm and to develop an enhanced version. Two enhancements were incorporated into the pencil-beam algorithm; one models fluence rather than planar fluence, and the other models the bremsstrahlung dose using measured beam data. Comparisons of the resulting calculated dose distributions with measured dose distributions for several test phantoms have been made. From these results it is concluded (1) that the fluence-based algorithm is more accurate to use for the dose calculation in an inhomogeneous slab phantom, and (2) the fluence-based calculation provides only a limited improvement to the accuracy the calculated dose in the region just downstream of the lateral edge of an inhomogeneity. A pencil-beam redefinition model was developed for the calculation of electron-beam dose distributions in three dimensions

Assessment of a PML Boundary Condition for Simulating an MRI Radio Frequency Coil

Directory of Open Access Journals (Sweden)

Yunsuo Duan

2008-01-01

Full Text Available Computational methods such as the finite difference time domain (FDTD play an important role in simulating radiofrequency (RF coils used in magnetic resonance imaging (MRI. The choice of absorbing boundary conditions affects the final outcome of such studies. We have used FDTD to assess the Berenger's perfectly matched layer (PML as an absorbing boundary condition for computation of the resonance patterns and electromagnetic fields of RF coils. We first experimentally constructed a high-pass birdcage head coil, measured its resonance pattern, and used it to acquire proton (1H phantom MRI images. We then computed the resonance pattern and B1 field of the coil using FDTD with a PML as an absorbing boundary condition. We assessed the accuracy and efficiency of PML by adjusting the parameters of the PML and comparing the calculated results with measured ones. The optimal PML parameters that produce accurate (comparable to the experimental findings FDTD calculations are then provided for the birdcage head coil operating at 127.72 MHz, the Larmor frequency of 1H at 3 Tesla (T.

'LTE-diffusion approximation' for arc calculations

International Nuclear Information System (INIS)

Lowke, J J; Tanaka, M

2006-01-01

This paper proposes the use of the 'LTE-diffusion approximation' for predicting the properties of electric arcs. Under this approximation, local thermodynamic equilibrium (LTE) is assumed, with a particular mesh size near the electrodes chosen to be equal to the 'diffusion length', based on D e /W, where D e is the electron diffusion coefficient and W is the electron drift velocity. This approximation overcomes the problem that the equilibrium electrical conductivity in the arc near the electrodes is almost zero, which makes accurate calculations using LTE impossible in the limit of small mesh size, as then voltages would tend towards infinity. Use of the LTE-diffusion approximation for a 200 A arc with a thermionic cathode gives predictions of total arc voltage, electrode temperatures, arc temperatures and radial profiles of heat flux density and current density at the anode that are in approximate agreement with more accurate calculations which include an account of the diffusion of electric charges to the electrodes, and also with experimental results. Calculations, which include diffusion of charges, agree with experimental results of current and heat flux density as a function of radius if the Milne boundary condition is used at the anode surface rather than imposing zero charge density at the anode

Influence of collision frequency on neoclassical polarization current

International Nuclear Information System (INIS)

Imada, K; Wilson, H R

2009-01-01

A kinetic theory for the evolution of magnetic islands is considered in a tokamak plasma, in both the low (ν i i >> εω) collision frequency limits (ν i is the ion collision frequency, ε is the inverse aspect ratio and ω is the island propagation frequency in the E x B rest frame). The calculation of the bootstrap current perturbation in the presence of a magnetic island is reviewed, and is confirmed to be independent of ω and the collision frequency regime. The neoclassical polarization current perturbation is calculated in the two collision frequency limits (within the banana regime). The result in the collisional limit is in agreement with a fluid theory. The effect of collisions in the 'dissipation layer' at the trapped/passing boundary is also considered, for ν i i /εω] 1/2 , where r is a weak logarithmic function of √ν i /εω.

Relativistic Calculations for Be-like Iron

International Nuclear Information System (INIS)

Yang Jianhui; Zhang Jianping; Li Ping; Li Huili

2008-01-01

Relativistic configuration interaction calculations for the states of 1s 2 2s 2 , 1s 2 2s3l (l = s,p,d) and 1s 2 2p3l (l = s,p,d) configurations of iron are carried out using relativistic configuration interaction (RCI) and multi-configuration Dirac-Fock (MCDF) method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable

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

Energy Technology Data Exchange (ETDEWEB)

Huayamave, Victor [Centecorp; Divo, Eduardo [Centecorp; Ceballos, Andres [Centecorp; Barriento, Carolina [Centecorp; Stephen, Barkaszi [FSEC; Hubert, Seigneur [FSEC

2014-03-21

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 as 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 SunShot Initiative goals

A methodology for calculating photovoltaic field output and effect of solar tracking strategy

International Nuclear Information System (INIS)

Hu, Yeguang; Yao, Yingxue

2016-01-01

Highlights: • A new methodology for calculating PV field output is proposed. • The reduction of diffuse radiation and albedo due to shading is considered. • The shadow behavior is accurately analyzed at a cell level. • Several simplified measures are taken to reduce the calculation work. • The field outputs with different solar tracking strategies are compared. - Abstract: This paper proposes an effective methodology for calculating the photovoltaic field output. A combination of two methods is first presented for optical performance calculation: point projection method for direction radiation, and Monte Carlo ray-tracing method for both diffuse radiation and albedo radiation. Based on the optical calculation, an accurate output of the photovoltaic field can be obtained through a cell-level simulation of PV system. Several simplified measures are taken to reduce the large amount of calculation work. The proposed methodology has been validated for accurate and fast calculation of field output. With the help of the developed code, this paper deals with the performance comparison between four typical tracking strategies. Through the comparative analysis, the field output is proved to be related to the tracking strategy. For a regular photovoltaic field, the equatorial and elevation-rolling tracking show the superior performance in annual field output to the azimuth-elevation and rolling-elevation tracking. A reasonable explanation for this difference has been presented in this paper.

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

Science.gov (United States)

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.

An improved method for calculation of interface pressure force in PLIC-VOF methods

International Nuclear Information System (INIS)

Sefollahi, M.; Shirani, E.

2004-08-01

Conventional methods for the modeling of surface tension force in Piecewise Linear Interface Calculation-Volume of Fluid (PLIC-VOF) methods, such as Continuum Surface Force (CSF), Continuum Surface Stress (CSS) and also Meier's method, convert the surface tension force into a body force. Not only do they include the force in the interfacial cells but also in the neighboring cells. Thus they produce spurious currents. Also the pressure jump, due to the surface tension, is not calculated accurately in these methods. In this paper a more accurate method for the application of interface force in the computational modeling of free surfaces and interfaces which use PLIC-VOF methods is developed. This method is based on the evaluation of the surface tension force only in the interfacial cells and not the neighboring cells. Also the normal and the interface surface area needed for the calculation of the surface tension force is calculated more accurately. The present method is applied to a two-dimensional motionless drop of liquid and a bubble of gas as well as a non-circular two-dimensional drop, which oscillates due to the surface tension force, in an initially stagnant fluid with no gravity force. The results are compared with the results of the cases when CSF, CSS and Meier's methods are used. It is shown that the present method calculates pressure jump at the interface more accurately and produces less spurious currents comparing to CSS an CSF models. (author)

Calculation of blade-data for the Hamilton standard structural analysis of the composite blade for the 18 meter diameter rotor and a comparison with FFA-calculation

Energy Technology Data Exchange (ETDEWEB)

Lundemo, C

1979-04-01

Section property data for the composite blade manufactured by Karlskronavarvet was calculated for the analysis performed by Hamilton Standard. The HS investigation was carried out for various operating conditions, including dynamic response loads, stresses, frequencies and dynamic stability. The Hamilton Standard results has been compared with the FFA (The Aeronautical Research Institute of Sweden) calculation. The results show that the stresses and moments calculated by HS never exceed the allowable levels for the hinged hub configuration. The natural frequencies seem to agree quite well with the measured frequencies. In the input data of the Hamilton Standard dynamic response analysis a too far aft position of the cordwise center of gravity of the outher third of the blade was used. Correct position will give lower stresses.

Memory for frequency of hearing popular songs.

Science.gov (United States)

Fidler, J R; Zechmeister, E B; Shaughnessy, J J

1988-01-01

In two experiments college students were asked to provide situational frequency estimates of 10-s excerpts from rock songs. In both experiments familiarity of the musical selections heard one, two, three, or four times was varied. In Experiment 2 the nature of instructions given to subjects prior to presentation of the musical excerpts was also manipulated. Across both experiments subjects' estimates were less accurate for unfamiliar than for familiar rock music. In Experiment 2 instructions to remember frequency, as well as general memory instructions, resulted in better memory for presentation frequency than did instructions to "ignore" music while working on math problems. Memory for situational frequency was also related to knowledge of rock music as defined by subjects' ability to identify the titles and artists of the presented songs. The present pattern of results with popular music is viewed as similar to that obtained in experiments investigating memory for frequency of verbal stimuli. Although providing support for an automatic processing view of frequency encoding, the results also implicate meaningful elaboration of stimuli as an important determinant of memory for frequency of events.

Rain Scattering and Co-ordinate Distance Calculation

Directory of Open Access Journals (Sweden)

M. Hajny

1998-12-01

Full Text Available Calculations of scattered field on the rain objects are based on using of Multiple MultiPole (MMP numerical method. Both bi-static scattering function and bi-static scattering cross section are calculated in the plane parallel to Earth surface. The co-ordination area was determined using the simple model of scattering volume [1]. Calculation for frequency 9.595 GHz and antenna elevation of 25° was done. Obtained results are compared with calculation in accordance to ITU-R recommendation.

Spurious results from Fourier analysis of data with closely spaced frequencies

International Nuclear Information System (INIS)

Loumos, G.L.; Deeming, T.J.

1978-01-01

It is shown how erroneous results can occur using some period-finding methods, such as Fourier analysis, on data containing closely spaced frequencies. The frequency spacing accurately resolvable with data of length T is increased from the standard value of about 1/T quoted in the literature to approximately 1.5/T. (Auth.)

Noninvasive electrical impedance sensor for in vivo tissue discrimination at radio frequencies.

Science.gov (United States)

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.

Planck early results. VI. The High Frequency Instrument data processing

DEFF Research Database (Denmark)

Colley, J.-M.; Bartlett, J.G.; Bucher, M.

2011-01-01

We describe the processing of the 336 billion raw data samples from the High Frequency Instrument (HFI) which we performed to produce six temperature maps from the first 295 days of Planck-HFI survey data. These maps provide an accurate rendition of the sky emission at 100, 143, 217, 353, 545...... and 857 GHz with an angular resolution ranging from 9.9 to 4.4′. The white noise level is around 1.5 μK degree or less in the 3 main CMB channels (100-217 GHz). The photometric accuracy is better than 2% at frequencies between 100 and 353 GHz and around 7% at the two highest frequencies. The maps created...... by the HFI Data Processing Centre reach our goals in terms of sensitivity, resolution, and photometric accuracy. They are already sufficiently accurate and well-characterised to allow scientific analyses which are presented in an accompanying series of early papers. At this stage, HFI data appears...

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

Directory of Open Access Journals (Sweden)

David M. Benoit

2011-08-01

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

Feasibility of automotive radar at frequencies beyond 100 GHz

OpenAIRE

Köhler, Mike; Hasch, Jürgen; Blöcher, Hans Ludwig; Schmidt, Lorenz-Peter

2014-01-01

Radar sensors are used widely in modern driver assistance systems. Available sensors nowadays often operate in the 77 GHz band and can accurately provide distance, velocity, and angle information about remote objects. Increasing the operation frequency allows improving the angular resolution and accuracy. In this paper, the technical feasibility to move the operation frequency beyond 100 GHz is discussed, by investigating dielectric properties of radome materials, the attenuation of rain and ...

Towards the accurate electronic structure descriptions of typical high-constant dielectrics

Science.gov (United States)

Jiang, Ting-Ting; Sun, Qing-Qing; Li, Ye; Guo, Jiao-Jiao; Zhou, Peng; Ding, Shi-Jin; Zhang, David Wei

2011-05-01

High-constant dielectrics have gained considerable attention due to their wide applications in advanced devices, such as gate oxides in metal-oxide-semiconductor devices and insulators in high-density metal-insulator-metal capacitors. However, the theoretical investigations of these materials cannot fulfil the requirement of experimental development, especially the requirement for the accurate description of band structures. We performed first-principles calculations based on the hybrid density functionals theory to investigate several typical high-k dielectrics such as Al2O3, HfO2, ZrSiO4, HfSiO4, La2O3 and ZrO2. The band structures of these materials are well described within the framework of hybrid density functionals theory. The band gaps of Al2O3, HfO2, ZrSiO4, HfSiO4, La2O3 and ZrO2are calculated to be 8.0 eV, 5.6 eV, 6.2 eV, 7.1 eV, 5.3 eV and 5.0 eV, respectively, which are very close to the experimental values and far more accurate than those obtained by the traditional generalized gradient approximation method.

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

Science.gov (United States)

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.

Calculations of optical rotation: Influence of molecular structure

Directory of Open Access Journals (Sweden)

Yu Jia

2012-01-01

Full Text Available Ab initio Hartree-Fock (HF method and Density Functional Theory (DFT were used to calculate the optical rotation of 26 chiral compounds. The effects of theory and basis sets used for calculation, solvents influence on the geometry and values of calculated optical rotation were all discussed. The polarizable continuum model, included in the calculation, did not improve the accuracy effectively, but it was superior to γs. Optical rotation of five or sixmembered of cyclic compound has been calculated and 17 pyrrolidine or piperidine derivatives which were calculated by HF and DFT methods gave acceptable predictions. The nitrogen atom affects the calculation results dramatically, and it is necessary in the molecular structure in order to get an accurate computation result. Namely, when the nitrogen atom was substituted by oxygen atom in the ring, the calculation result deteriorated.

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

Science.gov (United States)

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

Data Acquisition and Flux Calculations

DEFF Research Database (Denmark)

Rebmann, C.; Kolle, O; Heinesch, B

2012-01-01

In this chapter, the basic theory and the procedures used to obtain turbulent fluxes of energy, mass, and momentum with the eddy covariance technique will be detailed. This includes a description of data acquisition, pretreatment of high-frequency data and flux calculation....

Practical calculation of amplitudes for electron-impact ionization

International Nuclear Information System (INIS)

McCurdy, C. William; Horner, Daniel A.; Rescigno, Thomas N.

2001-01-01

An integral expression that is formally valid only for short-range potentials is applied to the problem of calculating the amplitude for electron-impact ionization. It is found that this expression provides a practical and accurate path to the calculation of singly differential cross sections for electron-impact ionization. Calculations are presented for the Temkin-Poet and collinear models for ionization of hydrogen by electron impact. An extension of the finite-element approach using the discrete-variable representation, appropriate for potentials with discontinuous derivatives like the Temkin-Poet interaction, is also presented

Can blind persons accurately assess body size from the voice?

Science.gov (United States)

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).

Improved g-level calculations for coil planet centrifuges.

Science.gov (United States)

van den Heuvel, Remco N A M; König, Carola S

2011-09-09

Calculation of the g-level is often used to compare CCC centrifuges, either against each other or to allow for comparison with other centrifugal techniques. This study shows the limitations of calculating the g-level in the traditional way. Traditional g-level calculations produce a constant value which does not accurately reflect the dynamics of the coil planet centrifuge. This work has led to a new equation which can be used to determine the improved non-dimensional values. The new equations describe the fluctuating radial and tangential g-level associated with CCC centrifuges and the mean radial g-level value. The latter has been found to be significantly different than that determined by the traditional equation. This new equation will give a better understanding of forces experienced by sample components and allows for more accurate comparison between centrifuges. Although the new equation is far better than the traditional equation for comparing different types of centrifuges, other factors such as the mixing regime may need to be considered to improve the comparison further. Copyright © 2011 Elsevier B.V. All rights reserved.

High frequency modeling of power transformers. Stresses and diagnostics

Energy Technology Data Exchange (ETDEWEB)

Bjerkan, Eilert

2005-05-15

In this thesis a reliable, versatile and rigorous method for high frequency power transformer modeling is searched and established. The purpose is to apply this model to sensitivity analysis of FRA (Frequency Response Analysis) which is a quite new diagnostic method for assessing the mechanical integrity of power transformer windings on-site. The method should be versatile in terms of being able to estimate internal and external over voltages and resonances. Another important aspect is that the method chosen is suitable for real transformer geometries. In order to verify the suitability of the model for real transformers, a specific test-object is used. This is a 20MVA transformer, and details are given in chapter 1.4. The high frequency power transformer model is established from geometrical and constructional information from the manufacturer, together with available material characteristics. All circuit parameters in the lumped circuit representation are calculated based on these data. No empirical modifications need to be performed. Comparison shows capability of reasonable accuracy in the range from 10 khz to 1 MHz utilizing a disc-to-disc representation. A compromise between accuracy of model due to discretization and complexity of the model in a turn-to-turn representation is inevitable. The importance of the iron core is emphasized through a comparison of representations with/without the core included. Frequency-dependent phenomena are accurately represented using an isotropic equivalent for windings and core, even with a coarse mesh for the FEM-model. This is achieved through a frequency-dependent complex permeability representation of the materials. This permeability is deduced from an analytical solution of the frequency-dependent magnetic field inside the conductors and the core. The importance of dielectric losses in a transformer model is also assessed. Since published data on the high frequency properties of press board are limited, some initial

Failure frequencies and probabilities applicable to BWR and PWR piping

International Nuclear Information System (INIS)

Bush, S.H.; Chockie, A.D.

1996-03-01

This report deals with failure probabilities and failure frequencies of nuclear plant piping and the failure frequencies of flanges and bellows. Piping failure probabilities are derived from Piping Reliability Analysis Including Seismic Events (PRAISE) computer code calculations based on fatigue and intergranular stress corrosion as failure mechanisms. Values for both failure probabilities and failure frequencies are cited from several sources to yield a better evaluation of the spread in mean and median values as well as the widths of the uncertainty bands. A general conclusion is that the numbers from WASH-1400 often used in PRAs are unduly conservative. Failure frequencies for both leaks and large breaks tend to be higher than would be calculated using the failure probabilities, primarily because the frequencies are based on a relatively small number of operating years. Also, failure probabilities are substantially lower because of the probability distributions used in PRAISE calculations. A general conclusion is that large LOCA probability values calculated using PRAISE will be quite small, on the order of less than 1E-8 per year (<1E-8/year). The values in this report should be recognized as having inherent limitations and should be considered as estimates and not absolute values. 24 refs 24 refs

Three-dimensional equilibria and Mercier stability calculations

International Nuclear Information System (INIS)

Lynch, V.E.; Dominguez, N.; Carreras, B.A.; Varias, A.; Alejaldre, C.; Fraguas, A.L.

1989-01-01

It is well known that an equilibrium to be used for stability calculations must be extremely accurate. These high accuracy requirements, in a fixed boundary calculation, are translated into high accuracy in the representation of the boundary. These requirements are even stricter for stellarator configurations, for which all the information about the magnetic configuration is given externally through the boundary. Many Fourier components are required to accurately represent the boundary input from a realistic coil system. For torsatron-type configurations, as many as 50 components can be needed to describe the last closed magnetic surface for the vacuum field. For a heliac configuration, the number of components can go up to 200. For 3-D calculations, there is another question of accuracy that does not apply to stability calculations for axisymmetric systems. This is the role of resonant components in the calculation of the geodesic curvature or the Pfirsch-Schlueter current. As Boozer argues, local flattening of the pressure profile eliminates the singularities generated by the resonant components. However, to implement it in a numerical calculation and to eliminate the resonant components, it is necessary to work in a coordinate system with straight magnetic field lines. This creates another problem, since the equilibrium representation in a straight magnetic field lines coordinate system requires many more components than the optimal equilibrium representation developed by Hirshman and co-workers over the last decade and implemented in the VMEC equilibrium code. In this paper, we use the VMEC equilibrium code and tranform the results to the straight magnetic field line coordinate system to calculate the input for the stability analysis. The accuracy of the transformation and the convergence of the equilibrium in the new coordinate system are the major points discussed in this paper. 6 refs., 1 fig

Implementation of PLL and FLL trackers for signals with high harmonic content and low sampling frequency

DEFF Research Database (Denmark)

Mathe, Laszlo; Iov, Florin; Sera, Dezso

2014-01-01

The accurate tracking of phase, frequency, and amplitude of different frequency components from a measured signal is an essential requirement for many digitally controlled equipment. The accurate and robust tracking of a frequency component from a complex signal was successfully applied for example...... in: grid connected inverters, sensorless motor control for rotor position estimation, grid voltage monitoring for ac-dc converters etc. Usually, the design of such trackers is done in continuous time domain. The discretization introduces errors which change the performance, especially when the input...... signal is rich in harmonics and the sampling frequency is close to the tracked frequency component. In this paper different discretization methods and implementation issues, such as Tustin, Backward-Forward Euler, are discussed and compared. A special case is analyzed, when the input signal is reach...

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

Science.gov (United States)

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.

Funnel metadynamics as accurate binding free-energy method

Science.gov (United States)

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

Application of TaiWan Ionosphere Model to Single-Frequency Ionospheric Delay Correction for GPS Static Position Positioning

Science.gov (United States)

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

2011-12-01

Ionospheric delay is one of the major sources of error in GPS positioning and navigation. This error in both pseudorange and phase ranges can vary depending on the location of observation, local time, season, solar cycle and geomagnetic activity. This effect can be practically removed using dual-frequency receivers. However, these types of receivers are very expensive and thus, impractical for most users. Therefore, for single-frequency receivers, ionosphere is usually modeled to attempt to remove this effect analytically. Numerous ionosphere models have been introduced in the past. Some of which are the Klobuchar (or broadcast) model and the global ionosphere map (GIM) provided by the International GNSS Service (IGS). In this paper, another model, called the TaiWan Ionosphere Model (TWIM) was used to correct this effect. TWIM is a three dimensional ionospheric electron (ne) density model derived from FormoSat3/COSMIC GPS Radio Occultation measurements, was used to calculate ionospheric delay for GPS single-frequency positioning. The ne profiles were used to calculate the slant TEC (STEC) between a receiver and each GPS satellite and correct the pseudorange single-frequency observations. The corrected pseudorange for every epoch was used to calculate the position of the receiver. Observations were made in a low-latitude location near one of the peaks of the equatorial anomaly. It was shown that TEC maps generated using TWIM exhibited 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 static point positioning TWIM provides more accurate and more precise positioning than the Klobuchar and GIM models. That is, on the average, the horizontal accuracy, represented by the circular error probable (CEP), distance RMS (DRMS) and twice the DRMS (2DRMS), were better by 15-18% as compared with the CEP, DRMS and 2DRMS of uncorrected, Klobuchar and GIM. Moreover

Calculation of two-center one-electron molecular integrals with STOs

International Nuclear Information System (INIS)

Rico, J.F.; Lopez, R.; Paniagua, M.; Ramirez, G.

1991-01-01

A program for the calculation of two-center one-electron integrals (overlap, nuclear attraction and kinetic energy) between real Slater-type orbitals (STOs) is reported. The integrals are obtained by recursion over simple auxiliary matrices, whose elements are calculated in terms of further auxiliary functions evaluated in a quick and accurate way. (orig.)

Induction heating of gears - pulsing dual-frequency concept

Directory of Open Access Journals (Sweden)

R. Przyłucki

2013-04-01

Full Text Available The paper concerns analysis of gears hardening process. In order to obtain required temperature distribution several variations of single and combined frequencies for selected gear-wheel configurations were considered. The paper includes the calculation models and analysis of geometry and current intensity as well frequency influence on temperature distribution of the tooth surface. All calculations have been carried out by means of the use of Flux3D simulation program, which enables to provide, coupled electromagnetic and temperature fields analysis.

Precipitation Depth-Duration-Frequency Analysis for the Nevada National Security Site and Surrounding Areas

Energy Technology Data Exchange (ETDEWEB)

Chen, Li [Desert Research Inst. (DRI), Las Vegas, NV (United States). Division of Hydrologic Sciences; Miller, Julianne J. [Desert Research Inst. (DRI), Las Vegas, NV (United States). Division of Hydrologic Sciences

2016-08-01

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 the 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.

Characterization of condenser microphones under different environmental conditions for accurate speed of sound measurements with acoustic resonators

Energy Technology Data Exchange (ETDEWEB)

Guianvarc' h, Cecile; Pitre, Laurent [Laboratoire Commun de Metrologie LNE/Cnam, 61 rue du Landy, 93210 La Plaine Saint Denis (France); Gavioso, Roberto M.; Benedetto, Giuliana [Istituto Nazionale di Ricerca Metrologica, Strada delle Cacce 91, 10135 Turin (Italy); Bruneau, Michel [Laboratoire d' Acoustique de l' Universite du Maine UMR CNRS 6613, av. Olivier Messiaen, 72085 Le Mans Cedex 9 (France)

2009-07-15

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.

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.

Science.gov (United States)

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.

Calculation of Added Mass for Submerged Reactor with Complex Shape

Energy Technology Data Exchange (ETDEWEB)

Sun, Jong-Oh; Kim, Gyeongho; Choo, Yeon-Seok; Yoo, Yeon-Sik [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2016-10-15

Kijang Research Reactor (KJRR) is currently under construction. Its reactor is located on the bottom of a reactor pool which is filled with water to a depth of 12m. Some components are installed on or inside the reactor and their structural integrity and safety performance need to be verified under seismic situations. For the verification, time history data or Floor Response Spectrum (FRS) on their support location, which is the reactor, should be obtained. A Finite Element (FE) model with fluid elements can give very accurate results for the matter; however, it costs too many resources and takes too much time for the transient analyses. In order to make the model more efficient and simple, added masses are often used to simulate the effect of water instead of the fluid elements. Many literatures introduce methods to calculate the added mass according to the exterior shape of structures. In this paper, how to calculate added masses for complex shaped structure was suggested. The proposed method was applied to RSA for KJRR and its accuracy was verified through comparison of the natural frequencies of RSA with fluid elements and the added masses. They showed the differences less than 1.5% between two models. Finally, it is concluded that the proposed method is quite useful to obtain added masses for complex shaped structure.

Measurement of Line-to-Ground Capacitance in Distribution Network Considering Magnetizing Impedance’s Frequency Characteristic

Directory of Open Access Journals (Sweden)

Qing Yang

2017-04-01

Full Text Available Signal injection method (SIM is widely applied to the insulation parameters’ measurement in distribution network for its convenience and safety. It can be divided into two kinds of patterns: injecting a specific frequency signal or several frequencies’ groups, and scanning frequency in a scheduled frequency scope. In order to avoid the disadvantages in related researches, improved signal injection method (ISIM, in which the frequency characteristic of the transformer magnetizing impedance is taken into consideration, is proposed. In addition, optimization for signal injection position has been accomplished, and the corresponding three calculation methods of line-to-ground capacitance has been derived. Calculations are carried out through the vector information (vector calculation method, the amplitude information (amplitude calculation method, the phase information (phase calculation method of voltage and current in signal injecting port, respectively. The line-to-ground capacitance is represented by lumped parameter capacitances in high-voltage simulation test. Eight different sinusoidal signals are injected into zero-sequence circuit, and then line-to-ground capacitance is calculated with the above-mentioned vector calculation method based on the voltage and the current data of the injecting port. The results obtained by the vector calculation method show that ISIM has a wider application frequency range compared with signal injection method with rated parameters (RSIM and SIM. The RSIM is calculated with the rated transformer parameters of magnetizing impedance, and the SIM based on the ideal transformer model, and the relative errors of calculation results of ISIM are smaller than that for other methods in general. The six groups of two-frequency set are chosen in a specific scope which is recommended by vector calculation results. Based on ISIM, the line-to-ground capacitance calculations through the amplitude calculation method and

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

Science.gov (United States)

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.

More accurate fitting of 125I and 103Pd radial dose functions

International Nuclear Information System (INIS)

Taylor, R. E. P.; Rogers, D. W. O.

2008-01-01

In this study an improved functional form for fitting the radial dose functions, g(r), of 125 I and 103 Pd brachytherapy seeds is presented. The new function is capable of accurately fitting radial dose functions over ranges as large as 0.05 cm≤r≤10 cm for 125 I seeds and 0.10 cm≤r≤10 cm for 103 Pd seeds. The average discrepancies between fit and calculated data are less than 0.5% over the full range of fit and maximum discrepancies are 2% or less. The fitting function is also capable of accounting for the sharp increase in g(r) (upturn) seen for some sources for r 125 I seeds and 9 103 Pd seeds using the EGSnrc Monte Carlo user-code BrachyDose. Fitting coefficients of the new function are tabulated for all 27 seeds. Extrapolation characteristics of the function are also investigated. The new functional form is an improvement over currently used fitting functions with its main strength being the ability to accurately fit the rapidly varying radial dose function at small distances. The new function is an excellent candidate for fitting the radial dose function of all 103 Pd and 125 I brachytherapy seeds and will increase the accuracy of dose distributions calculated around brachytherapy seeds using the TG-43 protocol over a wider range of data. More accurate values of g(r) for r<0.5 cm may be particularly important in the treatment of ocular melanoma

Calculable resistors of coaxial design

International Nuclear Information System (INIS)

Kucera, J; Vollmer, E; Schurr, J; Bohacek, J

2009-01-01

1000 Ω and 1290.64 Ω coaxial resistors with calculable frequency dependence have been realized at PTB to be used in quantum Hall effect-based impedance measurements. In contradistinction to common designs of coaxial resistors, the design described in this paper makes it possible to remove the resistive element from the shield and to handle it without cutting the outer cylindrical shield of the resistor. Emphasis has been given to manufacturing technology and suppressing unwanted sources of frequency dependence. The adjustment accuracy is better than 10 µΩ Ω −1

Daylight calculations using constant luminance curves

Energy Technology Data Exchange (ETDEWEB)

Betman, E. [CRICYT, Mendoza (Argentina). Laboratorio de Ambiente Humano y Vivienda

2005-02-01

This paper presents a simple method to manually estimate daylight availability and to make daylight calculations using constant luminance curves calculated with local illuminance and irradiance data and the all-weather model for sky luminance distribution developed in the Atmospheric Science Research Center of the University of New York (ARSC) by Richard Perez et al. Work with constant luminance curves has the advantage that daylight calculations include the problem's directionality and preserve the information of the luminous climate of the place. This permits accurate knowledge of the resource and a strong basis to establish conclusions concerning topics related to the energy efficiency and comfort in buildings. The characteristics of the proposed method are compared with the method that uses the daylight factor. (author)

Accurate localization of intracavitary brachytherapy applicators from 3D CT imaging studies

International Nuclear Information System (INIS)

Lerma, F.A.; Williamson, J.F.

2002-01-01

Purpose: To present an accurate method to identify the positions and orientations of intracavitary (ICT) brachytherapy applicators imaged in 3D CT scans, in support of Monte Carlo photon-transport simulations, enabling accurate dose modeling in the presence of applicator shielding and interapplicator attenuation. Materials and methods: The method consists of finding the transformation that maximizes the coincidence between the known 3D shapes of each applicator component (colpostats and tandem) with the volume defined by contours of the corresponding surface on each CT slice. We use this technique to localize Fletcher-Suit CT-compatible applicators for three cervix cancer patients using post-implant CT examinations (3 mm slice thickness and separation). Dose distributions in 1-to-1 registration with the underlying CT anatomy are derived from 3D Monte Carlo photon-transport simulations incorporating each applicator's internal geometry (source encapsulation, high-density shields, and applicator body) oriented in relation to the dose matrix according to the measured localization transformations. The precision and accuracy of our localization method are assessed using CT scans, in which the positions and orientations of dense rods and spheres (in a precision-machined phantom) were measured at various orientations relative to the gantry. Results: Using this method, we register 3D Monte Carlo dose calculations directly onto post insertion patient CT studies. Using CT studies of a precisely machined phantom, the absolute accuracy of the method was found to be ±0.2 mm in plane, and ±0.3 mm in the axial direction while its precision was ±0.2 mm in plane, and ±0.2 mm axially. Conclusion: We have developed a novel, and accurate technique to localize intracavitary brachytherapy applicators in 3D CT imaging studies, which supports 3D dose planning involving detailed 3D Monte Carlo dose calculations, modeling source positions, shielding and interapplicator shielding

Comparison study on cell calculation method of fast reactor

International Nuclear Information System (INIS)

Chiba, Gou

2002-10-01

Effective cross sections obtained by cell calculations are used in core calculations in current deterministic methods. Therefore, it is important to calculate the effective cross sections accurately and several methods have been proposed. In this study, some of the methods are compared to each other using a continuous energy Monte Carlo method as a reference. The result shows that the table look-up method used in Japan Nuclear Cycle Development Institute (JNC) sometimes has a difference over 10% in effective microscopic cross sections and be inferior to the sub-group method. The problem was overcome by introducing a new nuclear constant system developed in JNC, in which the ultra free energy group library is used. The system can also deal with resonance interaction effects between nuclides which are not able to be considered by other methods. In addition, a new method was proposed to calculate effective cross section accurately for power reactor fuel subassembly where the new nuclear constant system cannot be applied. This method uses the sub-group method and the ultra fine energy group collision probability method. The microscopic effective cross sections obtained by this method agree with the reference values within 5% difference. (author)

Calculation of electromagnetic force in electromagnetic forming process of metal sheet

International Nuclear Information System (INIS)

Xu Da; Liu Xuesong; Fang Kun; Fang Hongyuan

2010-01-01

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.

Soil structure interaction calculations: a comparison of methods

Energy Technology Data Exchange (ETDEWEB)

Wight, L.; Zaslawsky, M.

1976-07-22

Two approaches for calculating soil structure interaction (SSI) are compared: finite element and lumped mass. Results indicate that the calculations with the lumped mass method are generally conservative compared to those obtained by the finite element method. They also suggest that a closer agreement between the two sets of calculations is possible, depending on the use of frequency-dependent soil springs and dashpots in the lumped mass calculations. There is a total lack of suitable guidelines for implementing the lumped mass method of calculating SSI, which leads to the conclusion that the finite element method is generally superior for calculative purposes.

Soil structure interaction calculations: a comparison of methods

International Nuclear Information System (INIS)

Wight, L.; Zaslawsky, M.

1976-01-01

Two approaches for calculating soil structure interaction (SSI) are compared: finite element and lumped mass. Results indicate that the calculations with the lumped mass method are generally conservative compared to those obtained by the finite element method. They also suggest that a closer agreement between the two sets of calculations is possible, depending on the use of frequency-dependent soil springs and dashpots in the lumped mass calculations. There is a total lack of suitable guidelines for implementing the lumped mass method of calculating SSI, which leads to the conclusion that the finite element method is generally superior for calculative purposes

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

Science.gov (United States)

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

On the calculation of Lorenz numbers for complex thermoelectric materials

Science.gov (United States)

Wang, Xufeng; Askarpour, Vahid; Maassen, Jesse; Lundstrom, Mark

2018-02-01

A first-principles informed approach to the calculation of Lorenz numbers for complex thermoelectric materials is presented and discussed. Example calculations illustrate the importance of using accurate band structures and energy-dependent scattering times. Results obtained by assuming that the scattering rate follows the density-of-states show that in the non-degenerate limit, Lorenz numbers below the commonly assumed lower limit of 2 (kB /q ) 2 can occur. The physical cause of low Lorenz numbers is explained by the shape of the transport distribution. The numerical and physical issues that need to be addressed in order to produce accurate calculations of the Lorenz number are identified. The results of this study provide a general method that should contribute to the interpretation of measurements of total thermal conductivity and to the search for materials with low Lorenz numbers, which may provide improved thermoelectric figures of merit, z T .

Transformation Algorithm of Dielectric Response in Time-Frequency Domain

Directory of Open Access Journals (Sweden)

Ji Liu

2014-01-01

Full Text Available A transformation algorithm of dielectric response from time domain to frequency domain is presented. In order to shorten measuring time of low or ultralow frequency dielectric response characteristics, the transformation algorithm is used in this paper to transform the time domain relaxation current to frequency domain current for calculating the low frequency dielectric dissipation factor. In addition, it is shown from comparing the calculation results with actual test data that there is a coincidence for both results over a wide range of low frequencies. Meanwhile, the time domain test data of depolarization currents in dry and moist pressboards are converted into frequency domain results on the basis of the transformation. The frequency domain curves of complex capacitance and dielectric dissipation factor at the low frequency range are obtained. Test results of polarization and depolarization current (PDC in pressboards are also given at the different voltage and polarization time. It is demonstrated from the experimental results that polarization and depolarization current are affected significantly by moisture contents of the test pressboards, and the transformation algorithm is effective in ultralow frequency of 10−3 Hz. Data analysis and interpretation of the test results conclude that analysis of time-frequency domain dielectric response can be used for assessing insulation system in power transformer.

Y-STR frequency surveying method

DEFF Research Database (Denmark)

Willuweit, Sascha; Caliebe, Amke; Andersen, Mikkel Meyer

2011-01-01

Reasonable formalized methods to estimate the frequencies of DNA profiles generated from lineage markers have been proposed in the past years and were discussed in the forensic community. Recently, collections of population data on the frequencies of variations in Y chromosomal STR profiles have...... reached a new quality with the establishment of the comprehensive neatly quality-controlled reference database YHRD. Grounded on such unrivalled empirical material from hundreds of populations studies the core assumption of the Haplotype Frequency Surveying Method originally described 10 years ago can...... be tested and improved. Here we provide new approaches to calculate the parameters used in the frequency surveying method: a maximum likelihood estimation of the regression parameters (r1, r2, s1 and s2) and a revised Frequency Surveying framework with variable binning and a database preprocessing to take...

Frequency Control Performance Measurement and Requirements

Energy Technology Data Exchange (ETDEWEB)

Illian, Howard F.

2010-12-20

Frequency control is an essential requirement of reliable electric power system operations. Determination of frequency control depends on frequency measurement and the practices based on these measurements that dictate acceptable frequency management. This report chronicles the evolution of these measurements and practices. As technology progresses from analog to digital for calculation, communication, and control, the technical basis for frequency control measurement and practices to determine acceptable performance continues to improve. Before the introduction of digital computing, practices were determined largely by prior experience. In anticipation of mandatory reliability rules, practices evolved from a focus primarily on commercial and equity issues to an increased focus on reliability. This evolution is expected to continue and place increased requirements for more precise measurements and a stronger scientific basis for future frequency management practices in support of reliability.

Damage detection in multi-span beams based on the analysis of frequency changes

International Nuclear Information System (INIS)

Gillich, G R; Ntakpe, J L; Praisach, Z I; Mimis, M C; Abdel Wahab, M

2017-01-01

Crack identification in multi-span beams is performed to determine whether the structure is healthy or not. Among all crack identification methods, these based on measured natural frequency changes present the advantage of simplicity and easy to use in practical engineering. To accurately identify the cracks characteristics for multi-span beam structure, a mathematical model is established, which can predict frequency changes for any boundary conditions, the intermediate supports being hinges. This relation is based on the modal strain energy concept. Since frequency changes are relative small, to obtain natural frequencies with high resolution, a signal processing algorithm based on superposing of numerous spectra is also proposed, which overcomes the disadvantage of Fast Fourier Transform in the aspect of frequency resolution. Based on above-mentioned mathematical model and signal processing algorithm, the method of identifying cracks on multi-span beams is presented. To verify the accuracy of this identification method, experimental examples are conducted on a two-span structure. The results demonstrate that the method proposed in this paper can accurately identify the crack position and depth. (paper)

Application of an accurate thermal hydraulics solver in VTT's reactor dynamics codes

International Nuclear Information System (INIS)

Rajamaeki, M.; Raety, H.; Kyrki-Rajamaeki, R.; Eskola, M.

1998-01-01

VTT's reactor dynamics codes are developed further and new more detailed models are created for tasks related to increased safety requirements. For thermal hydraulics calculations an accurate general flow model based on a new solution method PLIM has been developed. It has been applied in VTT's one-dimensional TRAB and three-dimensional HEXTRAN codes. Results of a demanding international boron dilution benchmark defined by VTT are given and compared against results of other codes with original or improved boron tracking. The new PLIM method not only allows the accurate modelling of a propagating boron dilution front, but also the tracking of a temperature front, which is missed by the special boron tracking models. (orig.)

SU-F-303-17: Real Time Dose Calculation of MRI Guided Co-60 Radiotherapy Treatments On Free Breathing Patients, Using a Motion Model and Fast Monte Carlo Dose Calculation

International Nuclear Information System (INIS)

Thomas, D; O’Connell, D; Lamb, J; Cao, M; Yang, Y; Agazaryan, N; Lee, P; Low, D

2015-01-01

Purpose: To demonstrate real-time dose calculation of free-breathing MRI guided Co−60 treatments, using a motion model and Monte-Carlo dose calculation to accurately account for the interplay between irregular breathing motion and an IMRT delivery. Methods: ViewRay Co-60 dose distributions were optimized on ITVs contoured from free-breathing CT images of lung cancer patients. Each treatment plan was separated into 0.25s segments, accounting for the MLC positions and beam angles at each time point. A voxel-specific motion model derived from multiple fast-helical free-breathing CTs and deformable registration was calculated for each patient. 3D images for every 0.25s of a simulated treatment were generated in real time, here using a bellows signal as a surrogate to accurately account for breathing irregularities. Monte-Carlo dose calculation was performed every 0.25s of the treatment, with the number of histories in each calculation scaled to give an overall 1% statistical uncertainty. Each dose calculation was deformed back to the reference image using the motion model and accumulated. The static and real-time dose calculations were compared. Results: Image generation was performed in real time at 4 frames per second (GPU). Monte-Carlo dose calculation was performed at approximately 1frame per second (CPU), giving a total calculation time of approximately 30 minutes per treatment. Results show both cold- and hot-spots in and around the ITV, and increased dose to contralateral lung as the tumor moves in and out of the beam during treatment. Conclusion: An accurate motion model combined with a fast Monte-Carlo dose calculation allows almost real-time dose calculation of a free-breathing treatment. When combined with sagittal 2D-cine-mode MRI during treatment to update the motion model in real time, this will allow the true delivered dose of a treatment to be calculated, providing a useful tool for adaptive planning and assessing the effectiveness of gated treatments

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

Long distance measurement with a femtosecond laser based frequency comb

Science.gov (United States)

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.

Inductance calculation of 3D superconducting structures with ground plane

International Nuclear Information System (INIS)

Teh, C.H.; Kitagawa, M.; Okabe, Y.

1999-01-01

An inductance calculation method, which is based on calculating the current distribution of a fluxoid-trapped superconducting loop by using the expression of momentum and the Maxwell equations, is reconstructed to enable calculation of arbitrary 3D structures which have a ground plane (GP). Calculation of the mutual inductances of the superconductor system is also incorporated into the algorithm. The method of images is used to save computational resources, and the mirror plane is demonstrated to be just at the effective penetration depth below the upper boundary of the GP. The algorithm offers accurate results with reasonable calculation time. (author)

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

Science.gov (United States)

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