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Sample records for accurate theoretical results

  1. Accurate theoretical chemistry with coupled pair models.

    PubMed

    Neese, Frank; Hansen, Andreas; Wennmohs, Frank; Grimme, Stefan

    2009-05-19

    Quantum chemistry has found its way into the everyday work of many experimental chemists. Calculations can predict the outcome of chemical reactions, afford insight into reaction mechanisms, and be used to interpret structure and bonding in molecules. Thus, contemporary theory offers tremendous opportunities in experimental chemical research. However, even with present-day computers and algorithms, we cannot solve the many particle Schrodinger equation exactly; inevitably some error is introduced in approximating the solutions of this equation. Thus, the accuracy of quantum chemical calculations is of critical importance. The affordable accuracy depends on molecular size and particularly on the total number of atoms: for orientation, ethanol has 9 atoms, aspirin 21 atoms, morphine 40 atoms, sildenafil 63 atoms, paclitaxel 113 atoms, insulin nearly 800 atoms, and quaternary hemoglobin almost 12,000 atoms. Currently, molecules with up to approximately 10 atoms can be very accurately studied by coupled cluster (CC) theory, approximately 100 atoms with second-order Møller-Plesset perturbation theory (MP2), approximately 1000 atoms with density functional theory (DFT), and beyond that number with semiempirical quantum chemistry and force-field methods. The overwhelming majority of present-day calculations in the 100-atom range use DFT. Although these methods have been very successful in quantum chemistry, they do not offer a well-defined hierarchy of calculations that allows one to systematically converge to the correct answer. Recently a number of rather spectacular failures of DFT methods have been found-even for seemingly simple systems such as hydrocarbons, fueling renewed interest in wave function-based methods that incorporate the relevant physics of electron correlation in a more systematic way. Thus, it would be highly desirable to fill the gap between 10 and 100 atoms with highly correlated ab initio methods. We have found that one of the earliest (and now

  2. Accurate stress resultants equations for laminated composite deep thick shells

    SciTech Connect

    Qatu, M.S.

    1995-11-01

    This paper derives accurate equations for the normal and shear force as well as bending and twisting moment resultants for laminated composite deep, thick shells. The stress resultant equations for laminated composite thick shells are shown to be different from those of plates. This is due to the fact the stresses over the thickness of the shell have to be integrated on a trapezoidal-like shell element to obtain the stress resultants. Numerical results are obtained and showed that accurate stress resultants are needed for laminated composite deep thick shells, especially if the curvature is not spherical.

  3. Vibrations of twisted cantilever plates - A comparison of theoretical results

    NASA Technical Reports Server (NTRS)

    Kielb, R. E.; Leissa, A. W.; Macbain, J. C.

    1985-01-01

    As a result of significant differences in the published results for various methods of analysis involving the use of finite element techniques, there are now some questions regarding the adequacy of these methods to predict accurately the vibratory characteristics of highly twisted cantilever plates. In an attempt to help in a resolution of the arising problems, a joint government/industry/university research effort was initiated. The primary objective of the present paper is to summarize the theoretical methods used in the study and show samples of the obtained results. The study provided 19 sets of theoretical results which are derived from beam theory, shell theory, and finite element methods.

  4. Theoretical results for starved elliptical contacts

    NASA Technical Reports Server (NTRS)

    Hamrock, B. J.; Dowson, D.

    1983-01-01

    Eighteen cases were used in the theoretical study of the influence of lubricant starvation on film thickness and pressure in elliptical elastohydrodynamic conjunctions. From the results a simple and important critical dimensionless inlet boundary distance at which lubricant starvation becomes significant was specified. This inlet boundary distance defines whether a fully flooded or a starved condition exists in the contact. Furthermore, it was found that the film thickness for a starved condition is written in dimensionless terms as a function of the inlet distance parameter and the film thickness for a fully flooded condition. Contour plots of pressure and film thickness in and around the contact are shown for fully flooded and starved conditions.

  5. Isodesmic reaction for accurate theoretical pKa calculations of amino acids and peptides.

    PubMed

    Sastre, S; Casasnovas, R; Muñoz, F; Frau, J

    2016-04-20

    Theoretical and quantitative prediction of pKa values at low computational cost is a current challenge in computational chemistry. We report that the isodesmic reaction scheme provides semi-quantitative predictions (i.e. mean absolute errors of 0.5-1.0 pKa unit) for the pKa1 (α-carboxyl), pKa2 (α-amino) and pKa3 (sidechain groups) of a broad set of amino acids and peptides. This method fills the gaps of thermodynamic cycles for the computational pKa calculation of molecules that are unstable in the gas phase or undergo proton transfer reactions or large conformational changes from solution to the gas phase. We also report the key criteria to choose a reference species to make accurate predictions. This method is computationally inexpensive and makes use of standard density functional theory (DFT) and continuum solvent models. It is also conceptually simple and easy to use for researchers not specialized in theoretical chemistry methods. PMID:27052591

  6. Accurate experimental and theoretical comparisons between superconductor-insulator-superconductor mixers showing weak and strong quantum effects

    NASA Technical Reports Server (NTRS)

    Mcgrath, W. R.; Richards, P. L.; Face, D. W.; Prober, D. E.; Lloyd, F. L.

    1988-01-01

    A systematic study of the gain and noise in superconductor-insulator-superconductor mixers employing Ta based, Nb based, and Pb-alloy based tunnel junctions was made. These junctions displayed both weak and strong quantum effects at a signal frequency of 33 GHz. The effects of energy gap sharpness and subgap current were investigated and are quantitatively related to mixer performance. Detailed comparisons are made of the mixing results with the predictions of a three-port model approximation to the Tucker theory. Mixer performance was measured with a novel test apparatus which is accurate enough to allow for the first quantitative tests of theoretical noise predictions. It is found that the three-port model of the Tucker theory underestimates the mixer noise temperature by a factor of about 2 for all of the mixers. In addition, predicted values of available mixer gain are in reasonable agreement with experiment when quantum effects are weak. However, as quantum effects become strong, the predicted available gain diverges to infinity, which is in sharp contrast to the experimental results. Predictions of coupled gain do not always show such divergences.

  7. On the accurate theoretical determination of the static hyperpolarizability of trans-butadiene

    NASA Astrophysics Data System (ADS)

    Maroulis, George

    1999-07-01

    Finite-field many-body perturbation theory and coupled cluster calculations are reported for the static second dipole hyperpolarizability γαβγδ of trans-butadiene. A very large basis set of [9s6p4d1f/6s3p1d] size (336 contracted Gaussian-type functions) should lead to self-consistent field (SCF) values of near-Hartree-Fock quality. We report γxxxx=6.19, γxxxz=-0.44, γxxyy=3.42, γzzxx=2.07, γxyyz=-0.50, γxzzz=1.73, γyyyy=14.72, γyyzz=8.46, γzzzz=24.10 and γ¯=14.58 for 10-3×γαβγδ/e4a04Eh-3 at the experimental geometry (molecule on the xz plane with z as the main axis). γ¯=(14.6±0.4)×103e4a04Eh-3 should be a very reliable estimate of the Hartree-Fock limit of the mean hyperpolarizability. Keeping all other molecular geometry parameters constant, we find that near the Hartree-Fock limit the mean hyperpolarizability varies with the C=C bond length as 10-3×γ¯(RC=C)/e4a04Eh-3=14.93+31.78ΔR+30.88ΔR2-2.96ΔR3 and with the C-C bond length as 10-3×γ¯(RC-C)/e4a04Eh-3=14.93-7.20ΔR+3.04ΔR2, where ΔR/a0 is the displacement from the respective experimental value. The dependence of the components of γαβγδ on the molecular geometry parameters is not uniform. Electron correlation corrections have been calculated at various molecular geometries at the coupled-cluster single, double and perturbatively linked triple excitations level of theory for all independent components of γαβγδ. In absolute terms, electron correlation affects strongly the γzzzz, less strongly the γxxxx, and even less strongly the out-of-plane component γyyyy. The present analysis suggests a conservative estimate of (3.0±0.6)×103e4a04Eh-3 for the electron correlation correction to γ¯ at the experimental molecular geometry. Most of this value is appropriate to γzzzz. A static limit of γ¯=(17.6±1.0)×103e4a04Eh-3 is advanced (neglecting vibrational averaging). Even if a crude theoretical estimate of the dispersion of γ¯ at 1064 nm is added to this value, the

  8. Comparison of theoretical and simulated performance results for sloppy-slotted Aloha signaling

    NASA Astrophysics Data System (ADS)

    Crozier, Stewart N.

    Sloppy-slotted Aloha refers to a form of random access signaling which allows slotted packets, with random timing errors, to spill over into adjacent slots. For the North American mobile satellite (MSAT) system, the two-way propagation delay variation is on the order of 40 milliseconds. The higher the signaling rate, or the shorter the packet length, the wider the timing error distribution, measured in packet lengths. With 192 transmission bits per packet, a 40 millisecond timing error corresponds to 2 packet lengths at 9600 bits per second. Approximate theoretical and simulated performance results are presented and compared for a mixed Gaussian discrete timing error distribution model. This model allows a fraction of the users to have corrected timing. It is found that the theoretical approximations are generally quite accurate. Where differences are observed, the theoretical approximations are always found to be pessimistic. The conclusion is that the theoretical approximations can be used with confidence as a conservative measure of performance.

  9. Accurate Analytic Results for the Steady State Distribution of the Eigen Model

    NASA Astrophysics Data System (ADS)

    Huang, Guan-Rong; Saakian, David B.; Hu, Chin-Kun

    2016-04-01

    Eigen model of molecular evolution is popular in studying complex biological and biomedical systems. Using the Hamilton-Jacobi equation method, we have calculated analytic equations for the steady state distribution of the Eigen model with a relative accuracy of O(1/N), where N is the length of genome. Our results can be applied for the case of small genome length N, as well as the cases where the direct numerics can not give accurate result, e.g., the tail of distribution.

  10. Accurate Navier-Stokes results for the hypersonic flow over a spherical nosetip

    SciTech Connect

    Blottner, F.G.

    1989-01-01

    The unsteady thin-layer Navier-Stokes equations for a perfect gas are solved with a linearized block Alternating Direction Implicit finite-difference solution procedure. Solution errors due to numerical dissipation added to the governing equations are evaluated. Errors in the numerical predictions on three different grids are determined where Richardson extrapolation is used to estimate the exact solution. Accurate computational results are tabulated for the hypersonic laminar flow over a spherical body which can be used as a benchmark test case. Predictions obtained from the code are in good agreement with inviscid numerical results and experimental data. 9 refs., 11 figs., 3 tabs.

  11. The min-conflicts heuristic: Experimental and theoretical results

    NASA Technical Reports Server (NTRS)

    Minton, Steven; Philips, Andrew B.; Johnston, Mark D.; Laird, Philip

    1991-01-01

    This paper describes a simple heuristic method for solving large-scale constraint satisfaction and scheduling problems. Given an initial assignment for the variables in a problem, the method operates by searching through the space of possible repairs. The search is guided by an ordering heuristic, the min-conflicts heuristic, that attempts to minimize the number of constraint violations after each step. We demonstrate empirically that the method performs orders of magnitude better than traditional backtracking techniques on certain standard problems. For example, the one million queens problem can be solved rapidly using our approach. We also describe practical scheduling applications where the method has been successfully applied. A theoretical analysis is presented to explain why the method works so well on certain types of problems and to predict when it is likely to be most effective.

  12. Gradual ordering in mollusk shell nacre: theoretical modeling and experimental results

    NASA Astrophysics Data System (ADS)

    Coppersmith, Susan N.

    2013-03-01

    Biominerals have attracted the attention of materials scientists, biologists, and mineralogists as well as physicists because of their remarkable mechanical properties and incompletely elucidated formation mechanisms. Nacre, or mother-of-pearl, is a layered biomineral composite that is widely studied because of its self-assembled, efficient and accurately ordered architecture results in remarkable resistance to fracture. New experimental tools enable us to obtain new information about the organization and structure of the mineral tablets in nacre. Our experimental and theoretical investigations yield strong evidence that orientational ordering of these tablets is the result of dynamical self-organization. This work was supported by NSF award CHE&DMR-0613972, DOE award DE-FG02-07ER15899, UW-Graduate School Vilas Award to P.U.P.A. Gilbert, and NSF awards DMR-0209630 and DMR-0906951 to SNC.

  13. Experimental and theoretical analysis results for high temperature air combustion

    SciTech Connect

    Tanigawa, Tadashi; Morita, Mitsunobu

    1998-07-01

    With Japan's preparation of its Action program to prevent global warming in 1990 and the holding of the United National Conference on Environment and Development (the Earth Summit) in 1992 as a backdrop, reflecting the global effort to protect the environment, a high performance industrial furnace development project was launched in 1993 by the New Energy and Industrial Technology Development Organization (NEDO). This project focuses on the development of a combustion technology which uses air that is preheated to extremely high temperatures (above 1,000 C), heretofore considered impossible. Not only can this technology reduce carbon dioxide emission, thought to cause the greenhouse effect, by over 30%, but it can also reduce nitrogen oxide emission by nearly half. This new technology makes use of the recently-developed high-cycle regenerative heat exchanger, for preheating the furnace air supply. This exchanger preheats air to above 1,000 C, much higher than for conventional furnaces, and then this air is injected with fuel. R and D data have shown that CO{sub 2} and NO{sub x} emissions can be reduced markedly. However, the theoretical analysis is yet to be made, thereby hampering efforts to have this advanced technology become widely adopted. This project accumulated new data related to uniform temperature distribution, high energy heat transfer and low NO{sub x} as common characteristics of high temperature air combustion.

  14. Theoretical results for fully flooded, elliptical hydrodynamic contacts

    NASA Technical Reports Server (NTRS)

    Hamrock, B. J.; Dowson, D.

    1982-01-01

    The influence of the ellipticity parameter and the dimensionless speed, load, and materials parameters on minimum film thickness was investigated. The ellipticity parameter was varied from 1 (a ball-on-plate configuration) to 8 (a configuration approaching a line contact). The dimensionless speed parameter was varied over a range of nearly two orders of magnitude. Conditions corresponding to the use of solid materials of bronze, steel, and silicon nitride and lubricants of praffinic and naphthemic mineral oils were considered in obtaining the exponent in the dimensionless materials parameter. Thirty-four different cases were used in obtaining the minimum film thickness formula H min = 3.63U to the 0.68 power G to the 0.49 power W to the -0.073 power 1-e to the 0.68K power). A simplified expression for the ellipticity parameter was found where k = 1.03 (r(y)/r(x)) to the 0.64 power. Contour plots were also shown which indicate in detail the pressure spike and two side lobes in which the minimum film thickness occurs. These theoretical solutions of film thickness have all the essential features of the previously reported experimental observations based upon optical interferometry.

  15. Some theoretical results in variable-rate optical communications.

    NASA Technical Reports Server (NTRS)

    Levitt, B. K.

    1972-01-01

    Review of several variable-rate optical transmission schemes over an earth-to-space link which neutralize the effects of atmospheric turbulence. These adaptive laser communication systems exploit atmospheric reciprocity and the relatively long coherence time of the turbulence to monitor the time-varying state of the earth-to-space channel by using a satellite beacon and making appropriate measurements at the ground terminal. Optimal variable-rate strategy based on this channel-state information results is considerably improved performance in comparison with nonadaptive optical communication systems.

  16. Persistent GMTI surveillance: theoretical performance bounds and some experimental results

    NASA Astrophysics Data System (ADS)

    Balaji, Bhashyam; Damini, Anthony; Wang, Kai

    2010-04-01

    In certain operational radar modes, slow ground moving targets are detected over several processing intervals using space-time adaptive processing. This enables use of Bayesian filtering and smoothing algorithms for estimation of time-varying moving target parameters. In this paper, some Bayesian filtering algorithms are investigated. The Craḿer-Rao bounds based on subsets of radar measurements (range, angle and Doppler) are derived for typical maneuvering targets and compared against simulated results from Bayesian filters. The performance is also evaluated using real data obtained from DRDC Ottawa's XWEAR radar.

  17. Theoretical and Experimental Results Regarding LENR/CF

    SciTech Connect

    Robert W. Bass; Wm. Stan Gleeson

    2000-11-12

    We challenge the predominant view that low-energy nuclear reactions (LENRs) are prohibited by standard quantum mechanics (QM). This view, supposedly based on standard nuclear theory, need not apply in condensed-matter environments. These considerations indicate that seemingly novel experimental evidence of rapid aneutronic bulk-process transmutation, at extraordinarily low-energy levels, in a simple electrochemical reactor, can occur. This explains: (a) induced rapid decay of radioactive thorium into stable nuclides, e.g., Cu and (b) resulting, anomalous distribution of Cu isotopes. We reexamine arguments of Peebles cited as evidence that standard QM 'forbids' cold fusion (CF). We note oversimplifications in those and present an alternative, more sophisticated calculation (see Bass, Refs. 3 through 8) demonstrating that conventional wisdom about impenetrability of the 'Coulomb barrier' fails as a result of periodic-order-induced resonance. We also examine empirical evidence. In three independent tests of an LENR electrolysis cell, using different I-V-T (current/voltage/time) protocols, the percentage of radiation reduction (RR) transmutation achieved {eta}=[23{percent}, 50{percent}, 83{percent}] versus expended energy E=[0.6535, 32.5, 74.6] (Watt-hours), obtained by numerical integration of recorded product I{center_dot}V for processing time T, provides near-perfect straight-line correlation: {eta}={alpha}{center_dot}E + {eta}{sub 0}, {alpha}=0.8105, {eta}{sub 0}=22.888, (0.65 < E < 0.75).

  18. Some theoretical and numerical results for delayed neural field equations

    NASA Astrophysics Data System (ADS)

    Faye, Grégory; Faugeras, Olivier

    2010-05-01

    In this paper we study neural field models with delays which define a useful framework for modeling macroscopic parts of the cortex involving several populations of neurons. Nonlinear delayed integro-differential equations describe the spatio-temporal behavior of these fields. Using methods from the theory of delay differential equations, we show the existence and uniqueness of a solution of these equations. A Lyapunov analysis gives us sufficient conditions for the solutions to be asymptotically stable. We also present a fairly detailed study of the numerical computation of these solutions. This is, to our knowledge, the first time that a serious analysis of the problem of the existence and uniqueness of a solution of these equations has been performed. Another original contribution of ours is the definition of a Lyapunov functional and the result of stability it implies. We illustrate our numerical schemes on a variety of examples that are relevant to modeling in neuroscience.

  19. Theoretical investigation of second hyperpolarizability of trans-polyacetylene: Comparison between experimental and theoretical results for small oligomers

    NASA Astrophysics Data System (ADS)

    Andrade, Ageo Meier de; Inacio, Patrícia Loren; Camilo, Alexandre

    2015-12-01

    The development of new conductive polymers nowadays is one of the most important technological areas in materials design. Computational investigation of desired properties in conductive polymers could save financial resources and time, but it is important to choose the methodology that produces good results comparing to experimental results. To verify the prediction of second hyperpolarizability (γ) in oligomers of Trans-Polyacetylene (TPA) by theoretical calculations, a series of semi-empirical, Hartree-Fock (HF), and Density Functional Theory (DFT) calculations were performed and analysed through linear fitting statistical analysis to investigate the accuracy of such theoretical predictions in comparison to the experimental ones. The results showed that HF and DFT methodologies do not describe γ with good accuracy, but the use of diffuse and polarizability functions in HF methodology provided better results than 3-21G and 6-31G functions. It was concluded that RM1 methodology better agrees with γ experimental results for TPA oligomers, and linear fitting statistical analysis is a useful tool to compare experimental and theoretical results.

  20. Theoretical investigation of second hyperpolarizability of trans-polyacetylene: Comparison between experimental and theoretical results for small oligomers.

    PubMed

    de Andrade, Ageo Meier; Inacio, Patrícia Loren; Camilo, Alexandre

    2015-12-28

    The development of new conductive polymers nowadays is one of the most important technological areas in materials design. Computational investigation of desired properties in conductive polymers could save financial resources and time, but it is important to choose the methodology that produces good results comparing to experimental results. To verify the prediction of second hyperpolarizability (γ) in oligomers of Trans-Polyacetylene (TPA) by theoretical calculations, a series of semi-empirical, Hartree-Fock (HF), and Density Functional Theory (DFT) calculations were performed and analysed through linear fitting statistical analysis to investigate the accuracy of such theoretical predictions in comparison to the experimental ones. The results showed that HF and DFT methodologies do not describe γ with good accuracy, but the use of diffuse and polarizability functions in HF methodology provided better results than 3-21G and 6-31G functions. It was concluded that RM1 methodology better agrees with γ experimental results for TPA oligomers, and linear fitting statistical analysis is a useful tool to compare experimental and theoretical results. PMID:26723710

  1. A theoretical prediction of hydrogen molecule dissociation-recombination rates including an accurate treatment of internal state nonequilibrium effects

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.

    1990-01-01

    The dissociation and recombination of H2 over the temperature range 1000-5000 K are calculated in a nonempirical manner. The computation procedure involves the calculation of the state-to-state energy transfer rate coefficients, the solution of the 349 coupled equations which form the master equation, and the determination of the phenomenological rate coefficients. The nonempirical results presented here are in good agreement with experimental data at 1000 and 3000 K.

  2. A comparison of experimental and theoretical results for labyrinth gas seals with honeycomb stators. M.S. Thesis

    NASA Technical Reports Server (NTRS)

    Hawkins, Lawrence Allen

    1988-01-01

    Experimental results for the rotordynamic stiffness and damping coefficients of a labyrinth -rotor honeycomb-stator seal are presented. The coefficients are compared to the coefficients of a labyrinth-rotor smooth-stator seal having the same geometry. The coefficients are compared to analytical results from a two-control-volume compressible flow model. The experimental results show that the honeycomb stator configuration is more stable than the smooth stator configuration at low rotor speeds. At high rotor speeds and low clearance, the smooth stator seal is more stable. The theoretical model predicts the cross-coupled stiffness of the honeycomb stator seal correctly within 25 percent of measured values. The model provides accurate predictions of direct damping for large clearance seals. Overall, the model does not perform as well for low clearance seals as for high clearance seals.

  3. Experimental results for labyrinth gas seals with honeycomb stators - Comparisons to smooth-stator seals and theoretical predictions

    NASA Technical Reports Server (NTRS)

    Hawkins, Larry; Childs, Dara; Hale, Keith

    1989-01-01

    Experimental measurements are presented for the rotordynamic stiffness and damping coefficients of a teeth-on-rotor labyrinth seal with a honeycomb stator. Inlet circumferential velocity, inlet pressure, rotor speed, and seal clearance are primary variables. Results are compared to data for teeth-on-rotor labyrinth seals with smooth stators and to analytical predictions from a two-control-volume compressible flow model. The experimental results show that the honeycomb-stator configuration is more stable than the smooth-stator configuration at low rator speeds. At high rotor speeds, the stator surface does not affect stability. The theoretical model predicts the cross-coupled stiffness of the honeycomb-stator seal correctly within 25 percent of measured values. The model provides accurate predictions of direct damping for large clearance seals; however, the model predictions and test results diverge with increasing running speed. Overall, the model does not perform as well for low clearance seals as for high clearance seals.

  4. Recent Results on the Accurate Measurements of the Dielectric Constant of Seawater at 1.413GHZ

    NASA Technical Reports Server (NTRS)

    Lang, R.H.; Tarkocin, Y.; Utku, C.; Le Vine, D.M.

    2008-01-01

    Measurements of the complex. dielectric constant of seawater at 30.00 psu, 35.00 psu and 38.27 psu over the temperature range from 5 C to 3 5 at 1.413 GHz are given and compared with the Klein-Swift results. A resonant cavity technique is used. The calibration constant used in the cavity perturbation formulas is determined experimentally using methanol and ethanediol (ethylene glycol) as reference liquids. Analysis of the data shows that the measurements are accurate to better than 1.0% in almost all cases studied.

  5. Comparison of Theoretical Stresses and Deflections of Multicell Wings with Experimental Results Obtained from Plastic Models

    NASA Technical Reports Server (NTRS)

    Zender, George W

    1956-01-01

    The experimental deflections and stresses of six plastic multicell-wing models of unswept, delta, and swept plan form are presented and compared with previously published theoretical results obtained by the electrical analog method. The comparisons indicate that the theory is reliable except for the evaluation of stresses in the vicinity of the leading edge of delta wings and the leading and trailing edges of swept wings. The stresses in these regions are questionable, apparently because of simplifications employed in idealizing the actual structure for theoretical purposes and because of local effects of concentrated loads.

  6. Experimental study of tilting-pad journal bearings - Comparison with theoretical thermoelastohydrodynamic results

    NASA Astrophysics Data System (ADS)

    Fillon, Michel; Bligoud, Jean-Claude; Frene, Jean

    1992-07-01

    Operating characteristics of four-shoe tilting-pad journal bearings of 100 mm diameter and 70 mm length are determined on an experimental device. The load, between pad configuration, varies from 0 to 10,000 N and the rotational speed is up to 4000 rpm. Forty thermocouples are used in order to measure bearing element temperatures (babbitt, shaft, housing and oil baths). The influence of operating conditions and preload ratio on bearing performances are studied. Comparison between theoretical and experimental results is presented. The theoretical model is also performed on a large tilting-pad journal bearing which was investigated experimentally by other authors.

  7. At Odds: Reconciling Experimental and Theoretical Results in High School Physics

    ERIC Educational Resources Information Center

    Gates, Joshua

    2009-01-01

    For this experiment, students are divided into 2 groups and presented with a static equilibrium force-balance problem to solve. One group works entirely experimentally and the other group theoretically, using Newton's laws. The groups present their seemingly dissimilar results and must reconcile them through discussion. (Contains 3 figures.)

  8. Theoretical results on the tandem junction solar cell based on its Ebers-Moll transistor model

    NASA Technical Reports Server (NTRS)

    Goradia, C.; Vaughn, J.; Baraona, C. R.

    1980-01-01

    A one-dimensional theoretical model of the tandem junction solar cell (TJC) with base resistivity greater than about 1 ohm-cm and under low level injection has been derived. This model extends a previously published conceptual model which treats the TJC as an npn transistor. The model gives theoretical expressions for each of the Ebers-Moll type currents of the illuminated TJC and allows for the calculation of the spectral response, I(sc), V(oc), FF and eta under variation of one or more of the geometrical and material parameters and 1MeV electron fluence. Results of computer calculations based on this model are presented and discussed. These results indicate that for space applications, both a high beginning of life efficiency, greater than 15% AM0, and a high radiation tolerance can be achieved only with thin (less than 50 microns) TJC's with high base resistivity (greater than 10 ohm-cm).

  9. Comparison of selected theoretical models of bubble formation and experimental results

    NASA Astrophysics Data System (ADS)

    Rząsa, Mariusz R.

    2014-06-01

    Designers of all types of equipment applied in oxygenation and aeration need to get to know the mechanism behind the gas bubble formation. This paper presents a measurement method used for determination of parameters of bubbles forming at jet attachment from which the bubles are displaced upward. The measuring system is based on an optical tomograph containing five projections. An image from the tomograph contains shapes of the forming bubbles and determine their volumes and formation rate. Additionally, this paper presents selected theoretical models known from literature. The measurement results have been compared with simple theoretical models predictions. The paper also contains a study of the potential to apply the presented method for determination of bubble structures and observation of intermediate states.

  10. Visual Mapping of Sedimentary Facies Can Yield Accurate And Geomorphically Meaningful Results at Morphological Unit to River Segment Scales

    NASA Astrophysics Data System (ADS)

    Pasternack, G. B.; Wyrick, J. R.; Jackson, J. R.

    2014-12-01

    Long practiced in fisheries, visual substrate mapping of coarse-bedded rivers is eschewed by geomorphologists for inaccuracy and limited sizing data. Geomorphologists perform time-consuming measurements of surficial grains, with the few locations precluding spatially explicit mapping and analysis of sediment facies. Remote sensing works for bare land, but not vegetated or subaqueous sediments. As visual systems apply the log2 Wentworth scale made for sieving, they suffer from human inability to readily discern those classes. We hypothesized that size classes centered on the PDF of the anticipated sediment size distribution would enable field crews to accurately (i) identify presence/absence of each class in a facies patch and (ii) estimate the relative amount of each class to within 10%. We first tested 6 people using 14 measured samples with different mixtures. Next, we carried out facies mapping for ~ 37 km of the lower Yuba River in California. Finally, we tested the resulting data to see if it produced statistically significant hydraulic-sedimentary-geomorphic results. Presence/absence performance error was 0-4% for four people, 13% for one person, and 33% for one person. The last person was excluded from further effort. For the abundance estimation performance error was 1% for one person, 7-12% for three people, and 33% for one person. This last person was further trained and re-tested. We found that the samples easiest to visually quantify were unimodal and bimodal, while those most difficult had nearly equal amounts of each size. This confirms psychological studies showing that humans have a more difficult time quantifying abundances of subgroups when confronted with well-mixed groups. In the Yuba, mean grain size decreased downstream, as is typical for an alluvial river. When averaged by reach, mean grain size and bed slope were correlated with an r2 of 0.95. At the morphological unit (MU) scale, eight in-channel bed MU types had an r2 of 0.90 between mean

  11. Theoretical performance of cross-wind axis turbines with results for a catenary vertical axis configuration

    NASA Technical Reports Server (NTRS)

    Muraca, R. J.; Stephens, M. V.; Dagenhart, J. R.

    1975-01-01

    A general analysis capable of predicting performance characteristics of cross-wind axis turbines was developed, including the effects of airfoil geometry, support struts, blade aspect ratio, windmill solidity, blade interference and curved flow. The results were compared with available wind tunnel results for a catenary blade shape. A theoretical performance curve for an aerodynamically efficient straight blade configuration was also presented. In addition, a linearized analytical solution applicable for straight configurations was developed. A listing of the computer program developed for numerical solutions of the general performance equations is included in the appendix.

  12. Can Community Health Workers Report Accurately on Births and Deaths? Results of Field Assessments in Ethiopia, Malawi and Mali

    PubMed Central

    Silva, Romesh; Amouzou, Agbessi; Munos, Melinda; Marsh, Andrew; Hazel, Elizabeth; Victora, Cesar; Black, Robert; Bryce, Jennifer

    2016-01-01

    Introduction Most low-income countries lack complete and accurate vital registration systems. As a result, measures of under-five mortality rates rely mostly on household surveys. In collaboration with partners in Ethiopia, Ghana, Malawi, and Mali, we assessed the completeness and accuracy of reporting of births and deaths by community-based health workers, and the accuracy of annualized under-five mortality rate estimates derived from these data. Here we report on results from Ethiopia, Malawi and Mali. Method In all three countries, community health workers (CHWs) were trained, equipped and supported to report pregnancies, births and deaths within defined geographic areas over a period of at least fifteen months. In-country institutions collected these data every month. At each study site, we administered a full birth history (FBH) or full pregnancy history (FPH), to women of reproductive age via a census of households in Mali and via household surveys in Ethiopia and Malawi. Using these FBHs/FPHs as a validation data source, we assessed the completeness of the counts of births and deaths and the accuracy of under-five, infant, and neonatal mortality rates from the community-based method against the retrospective FBH/FPH for rolling twelve-month periods. For each method we calculated total cost, average annual cost per 1,000 population, and average cost per vital event reported. Results On average, CHWs submitted monthly vital event reports for over 95 percent of catchment areas in Ethiopia and Malawi, and for 100 percent of catchment areas in Mali. The completeness of vital events reporting by CHWs varied: we estimated that 30%-90% of annualized expected births (i.e. the number of births estimated using a FPH) were documented by CHWs and 22%-91% of annualized expected under-five deaths were documented by CHWs. Resulting annualized under-five mortality rates based on the CHW vital events reporting were, on average, under-estimated by 28% in Ethiopia, 32% in

  13. Assessment of a sponge layer as a non-reflective boundary treatment with highly accurate gust–airfoil interaction results

    NASA Astrophysics Data System (ADS)

    Crivellini, A.

    2016-02-01

    This paper deals with the numerical performance of a sponge layer as a non-reflective boundary condition. This technique is well known and widely adopted, but only recently have the reasons for a sponge failure been recognised, in analysis by Mani. For multidimensional problems, the ineffectiveness of the method is due to the self-reflections of the sponge occurring when it interacts with an oblique acoustic wave. Based on his theoretical investigations, Mani gives some useful guidelines for implementing effective sponge layers. However, in our opinion, some practical indications are still missing from the current literature. Here, an extensive numerical study of the performance of this technique is presented. Moreover, we analyse a reduced sponge implementation characterised by undamped partial differential equations for the velocity components. The main aim of this paper relies on the determination of the minimal width of the layer, as well as of the corresponding strength, required to obtain a reflection error of no more than a few per cent of that observed when solving the same problem on the same grid, but without employing the sponge layer term. For this purpose, a test case of computational aeroacoustics, the single airfoil gust response problem, has been addressed in several configurations. As a direct consequence of our investigation, we present a well documented and highly validated reference solution for the far-field acoustic intensity, a result that is not well established in the literature. Lastly, the proof of the accuracy of an algorithm for coupling sub-domains solved by the linear and non-liner Euler governing equations is given. This result is here exploited to adopt a linear-based sponge layer even in a non-linear computation.

  14. Parallel Path Magnet Motor: Development of the Theoretical Model and Analysis of Experimental Results

    NASA Astrophysics Data System (ADS)

    Dirba, I.; Kleperis, J.

    2011-01-01

    Analytical and numerical modelling is performed for the linear actuator of a parallel path magnet motor. In the model based on finite-element analysis, the 3D problem is reduced to a 2D problem, which is sufficiently precise in a design aspect and allows modelling the principle of a parallel path motor. The paper also describes a relevant numerical model and gives comparison with experimental results. The numerical model includes all geometrical and physical characteristics of the motor components. The magnetic flux density and magnetic force are simulated using FEMM 4.2 software. An experimental model has also been developed and verified for the core of switchable magnetic flux linear actuator and motor. The results of experiments are compared with those of theoretical/analytical and numerical modelling.

  15. A formula for calculating theoretical photoelectron fluxes resulting from the He/+/ 304 A solar spectral line

    NASA Technical Reports Server (NTRS)

    Richards, P. G.; Torr, D. G.

    1981-01-01

    A simplified method for the evaluation of theoretical photoelectron fluxes in the upper atmosphere resulting from the solar radiation at 304 A is presented. The calculation is based on considerations of primary and cascade (secondary) photoelectron production in the two-stream model, where photoelectron transport is described by two electron streams, one moving up and one moving down, and of loss rates due to collisions with neutral gases and thermal electrons. The calculation is illustrated for the case of photoelectrons at an energy of 24.5 eV, and it is noted that the 24.5-eV photoelectron flux may be used to monitor variations in the solar 304 A flux. Theoretical calculations based on various ionization and excitation cross sections of Banks et al. (1974) are shown to be in generally good agreement with AE-E measurements taken between 200 and 235 km, however the use of more recent, larger cross sections leads to photoelectron values a factor of two smaller than observations but in agreement with previous calculations. It is concluded that a final resolution of the photoelectron problem may depend on a reevaluation of the inelastic electron collision cross sections.

  16. Patient centredness in integrated care: results of a qualitative study based on a systems theoretical framework

    PubMed Central

    Lüdecke, Daniel

    2014-01-01

    Introduction Health care providers seek to improve patient-centred care. Due to fragmentation of services, this can only be achieved by establishing integrated care partnerships. The challenge is both to control costs while enhancing the quality of care and to coordinate this process in a setting with many organisations involved. The problem is to establish control mechanisms, which ensure sufficiently consideration of patient centredness. Theory and methods Seventeen qualitative interviews have been conducted in hospitals of metropolitan areas in northern Germany. The documentary method, embedded into a systems theoretical framework, was used to describe and analyse the data and to provide an insight into the specific perception of organisational behaviour in integrated care. Results The findings suggest that integrated care partnerships rely on networks based on professional autonomy in the context of reliability. The relationships of network partners are heavily based on informality. This correlates with a systems theoretical conception of organisations, which are assumed autonomous in their decision-making. Conclusion and discussion Networks based on formal contracts may restrict professional autonomy and competition. Contractual bindings that suppress the competitive environment have negative consequences for patient-centred care. Drawbacks remain due to missing self-regulation of the network. To conclude, less regimentation of integrated care partnerships is recommended. PMID:25411573

  17. MHD activity in the ISX-B tokamak: experimental results and theoretical interpretation

    SciTech Connect

    Carreras, B.A.; Dunlap, J.L.; Bell, J.D.; Charlton, L.A.; Cooper, W.A.; Dory, R.A.; Hender, T.C.; Hicks, H.R.; Holmes, J.A.; Lynch, V.E.

    1982-01-01

    The observed spectrum of MHD fluctuations in the ISX-B tokamak is clearly dominated by the n=1 mode when the q=1 surface is in the plasma. This fact agrees well with theoretical predictions based on 3-D resistive MHD calculations. They show that the (m=1; n=1) mode is then the dominant instability. It drives other n=1 modes through toroidal coupling and n>1 modes through nonlinear couplings. These theoretically predicted mode structures have been compared in detail with the experimentally measured wave forms (using arrays of soft x-ray detectors). The agreement is excellent. More detailed comparisons between theory and experiment have required careful reconstructions of the ISX-B equilibria. The equilibria so constructed have permitted a precise evaluation of the ideal MHD stability properties of ISX-B. The present results indicate that the high ..beta.. ISX-B equilibria are marginally stable to finite eta ideal MHD modes. The resistive MHD calculations also show that at finite ..beta.. there are unstable resistive pressure driven modes.

  18. Crystalline and Spectroscopic Experimental Study of the Dinitromesithylen (DNM) Compared with the Theoretical Results

    NASA Astrophysics Data System (ADS)

    Brihi, O.; Medjroubi, M. L.; Hamdouni, N.; Meinnel, J.; Boucekkine, A.; Boudjada, A.

    The aim by our group is to understand the behaviour of the grouping methyl starting from the study of molecules having a great symmetry. In this part of work, it is had the crystalline structure of the dinitromesitylen (DNM) who is solved starting from the diffraction of x-rays starting from a monocrystal at the ambient temperature. Parallel to the experimental study, we undertook theoretical calculations conformation of the insulated molecule of DNM by using the methods of the DFT (Density Functional Theory).Calculations of optimization of the molecular conformation of the DNM by using the chain of program GAUSSIAN03 and functional MPW1PW91, B3LYP level with the 6-311G and LANL2DZ bases gave a conformation Cs with results very close to the experiment for the lengths and the angles of bond. The computation results obtained starting from the base set (6-311G) and functional MPW1PW91 give for the conformation of Dinitromesitylen (DNM) a good agreement of about a 1.9% for the lengths of bond and 1.2% for the angles of bond compared with the results of the diffraction of x-rays. Calculations of Raman and infra-red spectroscopy undertaken starting from the results of optimization by using same functional MPW1PW91 and B3LYP and the sets of bases 6-311G LanL2DZ led to the values of frequencies very close to the experimental results.

  19. Z-scan theoretical and experimental studies for accurate measurements of the nonlinear refractive index and absorption of optical glasses near damage threshold

    NASA Astrophysics Data System (ADS)

    Olivier, Thomas; Billard, Franck; Akhouayri, Hassan

    2004-06-01

    Self-focusing is one of the dramatic phenomena that may occur during the propagation of a high power laser beam in a nonlinear material. This phenomenon leads to a degradation of the wave front and may also lead to a photoinduced damage of the material. Realistic simulations of the propagation of high power laser beams require an accurate knowledge of the nonlinear refractive index γ. In the particular case of fused silica and in the nanosecond regime, it seems that electronic mechanisms as well as electrostriction and thermal effects can lead to a significant refractive index variation. Compared to the different methods used to measure this parmeter, the Z-scan method is simple, offers a good sensitivity and may give absolute measurements if the incident beam is accurately studied. However, this method requires a very good knowledge of the incident beam and of its propagation inside a nonlinear sample. We used a split-step propagation algorithm to simlate Z-scan curves for arbitrary beam shape, sample thickness and nonlinear phase shift. According to our simulations and a rigorous analysis of the Z-scan measured signal, it appears that some abusive approximations lead to very important errors. Thus, by reducing possible errors on the interpretation of Z-scan experimental studies, we performed accurate measurements of the nonlinear refractive index of fused silica that show the significant contribution of nanosecond mechanisms.

  20. Modelling Study at Kutlular Copper FIELD with Spat This Study, Evaluation Steps of Copper Mine Field SP Data Are Shown How to Reach More Accurate Results for SP Inversion Method.

    NASA Astrophysics Data System (ADS)

    Sahin, O. K.; Asci, M.

    2014-12-01

    At this study, determination of theoretical parameters for inversion process of Trabzon-Sürmene-Kutlular ore bed anomalies was examined. Making a decision of which model equation can be used for inversion is the most important step for the beginning. It is thought that will give a chance to get more accurate results. So, sections were evaluated with sphere-cylinder nomogram. After that, same sections were analyzed with cylinder-dike nomogram to determine the theoretical parameters for inversion process for every single model equations. After comparison of results, we saw that only one of them was more close to parameters of nomogram evaluations. But, other inversion result parameters were different from their nomogram parameters.

  1. The Supernova Remnant 3C 400.2: Kinematics of its Ionized Gas and Theoretical Results

    NASA Astrophysics Data System (ADS)

    Ambrocio-Cruz, P.; de La Fuente, E.; Rosado, M.; Velázquez, P. F.

    2003-01-01

    3C 400.2 is a supernova remnant (SNR) with a complex morphology consisting of two overlapped shells of different diameters: a large shell at the southeast and a small shell at the northwest. High-resolution radio-continuum observations carried out by Dubner et al. (1994) suggested that this complex morphology could be due to the interaction of two SNRs. However, this view has been challenged by recent studies of the H I distribution around this SNR (Giacani et al. 1998) and by the confrontation of theoretical evolutionary models with the morphology at H alpha of this remnant (Velazquez et al. 2001). These recent results suggest that the double shell structure is produced by a single supernova explosion initially expanding into a dense medium encountering a lower density medium and producing a blowout. In this work we present the results of H alpha Fabry-Perot observations obtained with the PUMA equipment at the 2.1 m telescope of the Observatorio Astronómico Nacional at San Pedro Mártir, B. C., México. The kinematic results obtained can allow us to distinguish between those possibilities: two supernova explosions or one supernova explosion undergoing a blowout due to a density gradient.

  2. Low power underwater acoustic DPSK detection: Theoretical prediction and experimental results

    NASA Astrophysics Data System (ADS)

    Dunne, Andrew

    This thesis presents two methods of analyzing the effectiveness of a prototype differential phase-shift keying (DPSK) detection circuit. The first method is to make modifications to the existing hardware to reliably output and record the cross-correlation values of the DPSK detection process. The second method is to write a MATLAB detection algorithm which accurately simulates the detection results of the hardware system without the need of any electronics. These two systems were tested and verified with a bench test using computer generated DPSK signals. The hardware system was tested using real acoustic data from shallow and deep water at-sea tests to determine the effectiveness of the DPSK detection circuit in different ocean environments. The hydrophone signals from the tests were recorded so that the cross-correlation values could be verified using the MATLAB detector. As a result of this study, these two systems provided more insight into how well the DPSK detection prototype works and helped to identify ways of improving the detection reliability and overall performance of the prototype DPSK detection circuit.

  3. LiF TLD-100 as a Dosimeter in High Energy Proton Beam Therapy-Can It Yield Accurate Results?

    SciTech Connect

    Zullo, John R. Kudchadker, Rajat J.; Zhu, X. Ronald; Sahoo, Narayan; Gillin, Michael T.

    2010-04-01

    In the region of high-dose gradients at the end of the proton range, the stopping power ratio of the protons undergoes significant changes, allowing for a broad spectrum of proton energies to be deposited within a relatively small volume. Because of the potential linear energy transfer dependence of LiF TLD-100 (thermolumescent dosimeter), dose measurements made in the distal fall-off region of a proton beam may be less accurate than those made in regions of low-dose gradients. The purpose of this study is to determine the accuracy and precision of dose measured using TLD-100 for a pristine Bragg peak, particularly in the distal fall-off region. All measurements were made along the central axis of an unmodulated 200-MeV proton beam from a Probeat passive beam-scattering proton accelerator (Hitachi, Ltd., Tokyo, Japan) at varying depths along the Bragg peak. Measurements were made using TLD-100 powder flat packs, placed in a virtual water slab phantom. The measurements were repeated using a parallel plate ionization chamber. The dose measurements using TLD-100 in a proton beam were accurate to within {+-}5.0% of the expected dose, previously seen in our past photon and electron measurements. The ionization chamber and the TLD relative dose measurements agreed well with each other. Absolute dose measurements using TLD agreed with ionization chamber measurements to within {+-} 3.0 cGy, for an exposure of 100 cGy. In our study, the differences in the dose measured by the ionization chamber and those measured by TLD-100 were minimal, indicating that the accuracy and precision of measurements made in the distal fall-off region of a pristine Bragg peak is within the expected range. Thus, the rapid change in stopping power ratios at the end of the range should not affect such measurements, and TLD-100 may be used with confidence as an in vivo dosimeter for proton beam therapy.

  4. Respiratory rate detection algorithm based on RGB-D camera: theoretical background and experimental results.

    PubMed

    Benetazzo, Flavia; Freddi, Alessandro; Monteriù, Andrea; Longhi, Sauro

    2014-09-01

    Both the theoretical background and the experimental results of an algorithm developed to perform human respiratory rate measurements without any physical contact are presented. Based on depth image sensing techniques, the respiratory rate is derived by measuring morphological changes of the chest wall. The algorithm identifies the human chest, computes its distance from the camera and compares this value with the instantaneous distance, discerning if it is due to the respiratory act or due to a limited movement of the person being monitored. To experimentally validate the proposed algorithm, the respiratory rate measurements coming from a spirometer were taken as a benchmark and compared with those estimated by the algorithm. Five tests were performed, with five different persons sat in front of the camera. The first test aimed to choose the suitable sampling frequency. The second test was conducted to compare the performances of the proposed system with respect to the gold standard in ideal conditions of light, orientation and clothing. The third, fourth and fifth tests evaluated the algorithm performances under different operating conditions. The experimental results showed that the system can correctly measure the respiratory rate, and it is a viable alternative to monitor the respiratory activity of a person without using invasive sensors. PMID:26609383

  5. Structural and vibrational study of graphene oxide via coronene based models: theoretical and experimental results

    NASA Astrophysics Data System (ADS)

    Almeida de Mendonça, João Paulo; Henrique de Lima, Alessandro; Amaral Junqueira, Georgia Maria; Gianini Quirino, Welber; Legnani, Cristiano; Oliveira Maciel, Indhira; Sato, Fernando

    2016-05-01

    We use the Coronene (C24H12), a simple and finite molecule, to make a model to study the spectroscopic and structural alterations generated by oxygenated groups in graphene oxide (GO). Based on the Lerf–Klinowski model, we chose the hydroxyl [OH‑], the carboxyl [COOH‑] and the epoxy [the ring C2O inside the molecule] as our radicals of interest and study their collective and isolated effects. We perform geometry optimization, vibrational IR (via AM1 and DFT-B3LYP) and Raman spectra (via DFT-B3LYP) of a series of functionalized coronene molecules. As results, we obtain some useful data for the analysis of IR and Raman spectra of GO, which facilitate the understanding and identification of the peaks found in the experiment. Finally, we suggest a new model to study GO, producing an accurate signature when compared to our experimental data. Such molecule shows in more details of the structural effects caused by functionalization when compared to experimental data.

  6. Frequency-dependent seismic attenuation in shales: experimental results and theoretical analysis

    NASA Astrophysics Data System (ADS)

    Delle Piane, Claudio; Sarout, Joel; Madonna, Claudio; Saenger, Erik H.; Dewhurst, David N.; Raven, Mark

    2014-07-01

    Samples of shales from the Ordovician Bongabinni and Goldwyer source rock formations were recovered from the Canning Basin (Western Australia). Attenuation was experimentally measured on preserved plugs from these formations in the frequency range between 10-2 and 102 Hz. Samples cored with different orientations with respect to the sedimentary bedding were prepared and tested in their native saturated state and after drying in the oven at 105 °C for 24 hr to assess the effect of fluids and of the sediment anisotropy on attenuation. To aid the interpretation of the experimental results, the clay-rich samples were characterized in terms of mineralogy, water content, porosity, permeability and microstructure. The two shales have significantly different quality factors; and this is seen to be dependent on both the saturation state of the samples and the propagation direction of the oscillatory signal. The attenuation coefficient for compression/extension parallel to bedding is less than that vertical to bedding in both the preserved and partially dehydrated situations. No frequency dependency is observed in the preserved samples within the range of frequencies explored in this study. On the other hand partially saturated samples show peaks in attenuation at around 40 Hz when the stress perturbation is transmitted normal to the macroscopic bedding. The interpretation of the attenuation measurements in terms of well-established theoretical models is discussed in view of the physical characteristics and microstructure of the tested rocks.

  7. Theoretical results on fractionally integrated exponential generalized autoregressive conditional heteroskedastic processes

    NASA Astrophysics Data System (ADS)

    Lopes, Sílvia R. C.; Prass, Taiane S.

    2014-05-01

    Here we present a theoretical study on the main properties of Fractionally Integrated Exponential Generalized Autoregressive Conditional Heteroskedastic (FIEGARCH) processes. We analyze the conditions for the existence, the invertibility, the stationarity and the ergodicity of these processes. We prove that, if { is a FIEGARCH(p,d,q) process then, under mild conditions, { is an ARFIMA(q,d,0) with correlated innovations, that is, an autoregressive fractionally integrated moving average process. The convergence order for the polynomial coefficients that describes the volatility is presented and results related to the spectral representation and to the covariance structure of both processes { and { are discussed. Expressions for the kurtosis and the asymmetry measures for any stationary FIEGARCH(p,d,q) process are also derived. The h-step ahead forecast for the processes {, { and { are given with their respective mean square error of forecast. The work also presents a Monte Carlo simulation study showing how to generate, estimate and forecast based on six different FIEGARCH models. The forecasting performance of six models belonging to the class of autoregressive conditional heteroskedastic models (namely, ARCH-type models) and radial basis models is compared through an empirical application to Brazilian stock market exchange index.

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

    SciTech Connect

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

    1999-10-01

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

  9. Boundary conditions for creeping flow along periodic or random rough surfaces : experimental and theoretical results

    NASA Astrophysics Data System (ADS)

    Lecoq, Nicolas

    2012-12-01

    Hydrodynamic interactions between particles and walls are relevant for the open problem of specifying boundary conditions for suspension flows. The Reynolds number around a small particle close to a wall is usually low and creeping flow equations apply. From the solution of these equations, the drag coefficient on a sphere becomes infinite when the gap between the sphere and a smooth wall vanishes, so that contact may not occur. Physically, the drag is finite because of various reasons, one of them being the particle and wall roughness. Then, for vanishing gap, even though some layers of fluid molecules may be left between the particle and wall roughness peaks, it may conventionally be said that contact occurs. In this paper, we are considering the example of a smooth sphere moving towards a rough wall. The roughness considered here consist of random rough planes or parallel periodic wedges, the characteristic length of which is small compared with the sphere radius. This problem is considered both experimentally and theoretically. The motion of a millimetre size bead settling towards a corrugated horizontal wall in a viscous oil is measured with laser interferometry giving an accuracy on the displacement of 0.2μm. Several random rough planes and wedge shaped walls were used, with various wavelengths and wedge angles. From the results, it is observed that the velocity of the sphere is, except for small gaps, similar to that towards a smooth plane that is shifted down from the top of corrugations. For the periodic wedges, the creeping flow is calculated as a series in the slope of the roughness grooves. The convergence of the series for the shift distance in term of the slope is accelerated by use of Euler transformation and of the existence of a limit for large slope. The cases of a flow along and across the grooves are considered separately. The shift is larger in the former case. Slightly flattened tops of the wedges used in experiments are also considered in

  10. Nitrogen-broadened lineshapes in the oxygen A-band: Experimental results and theoretical calculations

    NASA Astrophysics Data System (ADS)

    Predoi-Cross, Adriana; Holladay, Christopher; Heung, Henry; Bouanich, Jean-Pierre; Mellau, Georg Ch.; Keller, Reimund; Hurtmans, Daniel R.

    2008-09-01

    We report measurements for N 2-broadening, pressure-shift and line mixing coefficients for 55 oxygen transitions in the A-band retrieved using a multispectrum fitting technique. Nineteen laboratory absorption spectra were recorded at 0.02 cm -1 resolution using a multi-pass absorption cell with path length of 1636.9 cm and the IFS 120 Fourier transform spectrometer located at Justus-Liebig-University in Giessen, Germany. The total sample pressures ranged from 8.8 to 3004.5 Torr with oxygen volume mixing ratios in nitrogen ranging between 0.057 and 0.62. An Exponential Power Gap (EPG) scaling law was used to calculate the N 2-broadening and N 2-line mixing coefficients. The line broadening and shift coefficients for the A-band of oxygen self-perturbed and perturbed by N 2 are modeled using semiclassical calculations based on the Robert-Bonamy formalism and two intermolecular potentials. These potentials involve electrostatic contributions including the hexadecapole moment of the molecules and (a) a simple dispersion contribution with one adjustable parameter to fit the broadening coefficients or (b) the atom-atom Lennard-Jones model without such adjustable parameters. The first potential leads to very weak broadening coefficients for high J transitions whereas the second potential gives much more improved results at medium and large J values, in reasonable agreement with the experimental data. For the line shifts which mainly arise in our calculation from the electronic state dependence of the isotropic potential, their general trends with increasing J values can be well predicted, especially from the first potential. From the theoretical results, we have derived air-broadening and air-induced shift coefficients with an agreement comparable to that obtained for O 2-O 2 and O 2-N 2.

  11. Using leg muscles as shock absorbers: theoretical predictions and experimental results of drop landing performance.

    PubMed

    Minetti, A E; Ardigò, L P; Susta, D; Cotelli, F

    1998-12-01

    The use of muscles as power dissipators is investigated in this study, both from the modellistic and the experimental points of view. Theoretical predictions of the drop landing manoeuvre for a range of initial conditions have been obtained by accounting for the mechanical characteristics of knee extensor muscles, the limb geometry and assuming maximum neural activation. Resulting dynamics have been represented in the phase plane (vertical displacement versus speed) to better classify the damping performance. Predictions of safe landing in sedentary subjects were associated to dropping from a maximum (feet) height of 1.6-2.0 m (about 11 m on the moon). Athletes can extend up to 2.6-3.0 m, while for obese males (m = 100 kg, standard stature) the limit should reduce to 0.9-1.3 m. These results have been calculated by including in the model the estimated stiffness of the 'global elastic elements' acting below the squat position. Experimental landings from a height of 0.4, 0.7, 1.1 m (sedentary males (SM) and male (AM) and female (AF) athletes from the alpine ski national team) showed dynamics similar to the model predictions. While the peak power (for a drop height of about 0.7 m) was similar in SM and AF (AM shows a +40% increase, about 33 W/kg), AF stopped the downward movement after a time interval (0.219 +/- 0.030 s) from touch-down 20% significantly shorter than SM. Landing strategy and the effect of anatomical constraints are discussed in the paper. PMID:9857837

  12. A novel, integrated PET-guided MRS technique resulting in more accurate initial diagnosis of high-grade glioma.

    PubMed

    Kim, Ellen S; Satter, Martin; Reed, Marilyn; Fadell, Ronald; Kardan, Arash

    2016-06-01

    Glioblastoma multiforme (GBM) is the most common and lethal malignant glioma in adults. Currently, the modality of choice for diagnosing brain tumor is high-resolution magnetic resonance imaging (MRI) with contrast, which provides anatomic detail and localization. Studies have demonstrated, however, that MRI may have limited utility in delineating the full tumor extent precisely. Studies suggest that MR spectroscopy (MRS) can also be used to distinguish high-grade from low-grade gliomas. However, due to operator dependent variables and the heterogeneous nature of gliomas, the potential for error in diagnostic accuracy with MRS is a concern. Positron emission tomography (PET) imaging with (11)C-methionine (MET) and (18)F-fluorodeoxyglucose (FDG) has been shown to add additional information with respect to tumor grade, extent, and prognosis based on the premise of biochemical changes preceding anatomic changes. Combined PET/MRS is a technique that integrates information from PET in guiding the location for the most accurate metabolic characterization of a lesion via MRS. We describe a case of glioblastoma multiforme in which MRS was initially non-diagnostic for malignancy, but when MRS was repeated with PET guidance, demonstrated elevated choline/N-acetylaspartate (Cho/NAA) ratio in the right parietal mass consistent with a high-grade malignancy. Stereotactic biopsy, followed by PET image-guided resection, confirmed the diagnosis of grade IV GBM. To our knowledge, this is the first reported case of an integrated PET/MRS technique for the voxel placement of MRS. Our findings suggest that integrated PET/MRS may potentially improve diagnostic accuracy in high-grade gliomas. PMID:27122050

  13. Additional correction for energy transfer efficiency calculation in filter-based Förster resonance energy transfer microscopy for more accurate results

    NASA Astrophysics Data System (ADS)

    Sun, Yuansheng; Periasamy, Ammasi

    2010-03-01

    Förster resonance energy transfer (FRET) microscopy is commonly used to monitor protein interactions with filter-based imaging systems, which require spectral bleedthrough (or cross talk) correction to accurately measure energy transfer efficiency (E). The double-label (donor+acceptor) specimen is excited with the donor wavelength, the acceptor emission provided the uncorrected FRET signal and the donor emission (the donor channel) represents the quenched donor (qD), the basis for the E calculation. Our results indicate this is not the most accurate determination of the quenched donor signal as it fails to consider the donor spectral bleedthrough (DSBT) signals in the qD for the E calculation, which our new model addresses, leading to a more accurate E result. This refinement improves E comparisons made with lifetime and spectral FRET imaging microscopy as shown here using several genetic (FRET standard) constructs, where cerulean and venus fluorescent proteins are tethered by different amino acid linkers.

  14. Economic Analysis in the Pacific Northwest Land Resources Project: Theoretical Considerations and Preliminary Results

    NASA Technical Reports Server (NTRS)

    Morse, D. R. A.; Sahlberg, J. T.

    1977-01-01

    The Pacific Northwest Land Resources Inventory Demonstration Project i s an a ttempt to combine a whole spectrum of heterogeneous geographic, institutional and applications elements in a synergistic approach to the evaluation of remote sensing techniques. This diversity is the prime motivating factor behind a theoretical investigation of alternative economic analysis procedures. For a multitude of reasons--simplicity, ease of understanding, financial constraints and credibility, among others--cost-effectiveness emerges as the most practical tool for conducting such evaluation determinatIons in the Pacific Northwest. Preliminary findings in two water resource application areas suggest, in conformity with most published studies, that Lands at-aided data collection methods enjoy substantial cost advantages over alternative techniques. The pntential for sensitivity analysis based on cost/accuracy tradeoffs is considered on a theoretical plane in the absence of current accuracy figures concerning the Landsat-aided approach.

  15. Towards more accurate isoscapes encouraging results from wine, water and marijuana data/model and model/model comparisons.

    NASA Astrophysics Data System (ADS)

    West, J. B.; Ehleringer, J. R.; Cerling, T.

    2006-12-01

    Understanding how the biosphere responds to change it at the heart of biogeochemistry, ecology, and other Earth sciences. The dramatic increase in human population and technological capacity over the past 200 years or so has resulted in numerous, simultaneous changes to biosphere structure and function. This, then, has lead to increased urgency in the scientific community to try to understand how systems have already responded to these changes, and how they might do so in the future. Since all biospheric processes exhibit some patchiness or patterns over space, as well as time, we believe that understanding the dynamic interactions between natural systems and human technological manipulations can be improved if these systems are studied in an explicitly spatial context. We present here results of some of our efforts to model the spatial variation in the stable isotope ratios (δ2H and δ18O) of plants over large spatial extents, and how these spatial model predictions compare to spatially explicit data. Stable isotopes trace and record ecological processes and as such, if modeled correctly over Earth's surface allow us insights into changes in biosphere states and processes across spatial scales. The data-model comparisons show good agreement, in spite of the remaining uncertainties (e.g., plant source water isotopic composition). For example, inter-annual changes in climate are recorded in wine stable isotope ratios. Also, a much simpler model of leaf water enrichment driven with spatially continuous global rasters of precipitation and climate normals largely agrees with complex GCM modeling that includes leaf water δ18O. Our results suggest that modeling plant stable isotope ratios across large spatial extents may be done with reasonable accuracy, including over time. These spatial maps, or isoscapes, can now be utilized to help understand spatially distributed data, as well as to help guide future studies designed to understand ecological change across

  16. The route to MBxNyCz molecular wheels: II. Results using accurate functionals and basis sets

    NASA Astrophysics Data System (ADS)

    Güthler, A.; Mukhopadhyay, S.; Pandey, R.; Boustani, I.

    2014-04-01

    Applying ab initio quantum chemical methods, molecular wheels composed of metal and light atoms were investigated. High quality basis sets 6-31G*, TZPV, and cc-pVTZ as well as exchange and non-local correlation functionals B3LYP, BP86 and B3P86 were used. The ground-state energy and structures of cyclic planar and pyramidal clusters TiBn (for n = 3-10) were computed. In addition, the relative stability and electronic structures of molecular wheels TiBxNyCz (for x, y, z = 0-10) and MBnC10-n (for n = 2 to 5 and M = Sc to Zn) were determined. This paper sustains a follow-up study to the previous one of Boustani and Pandey [Solid State Sci. 14 (2012) 1591], in which the calculations were carried out at the HF-SCF/STO3G/6-31G level of theory to determine the initial stability and properties. The results show that there is a competition between the 2D planar and the 3D pyramidal TiBn clusters (for n = 3-8). Different isomers of TiB10 clusters were also studied and a structural transition of 3D-isomer into 2D-wheel is presented. Substitution boron in TiB10 by carbon or/and nitrogen atoms enhances the stability and leads toward the most stable wheel TiB3C7. Furthermore, the computations show that Sc, Ti and V at the center of the molecular wheels are energetically favored over other transition metal atoms of the first row.

  17. A comparison of experimental and theoretical results for rotordynamic coefficients of four annular gas seals

    NASA Technical Reports Server (NTRS)

    Childs, D. W.; Nelson, C. C.; Elrod, D.; Nicks, C.

    1985-01-01

    The test facility and initial test program developed to experimentally measure the fluid forces induced by annular gas seals is described. A comparison of theoretically predicted and experimentally obtained data for smooth and honeycomb seals is provided. And a comparison of experimental data from the tests of three smooth-rotor/smooth-stator seals is provided. The leakage of the working fluid through the seal, the pressure gradient along the seal length, entrance pressure-loss data, and rotordynamic coefficients provide a basis for comparison. A short discussion on seal theory is included, and various rotordynamic coefficient identification schemes are described.

  18. New theoretical results for the Lehmann effect in cholesteric liquid crystals

    NASA Technical Reports Server (NTRS)

    Brand, Helmut R.; Pleiner, Harald

    1988-01-01

    The Lehmann effect arising in a cholesteric liquid crystal drop when a temperature gradient is applied parallel to its helical axis is investigated theoretically using a local approach. A pseudoscalar quantity is introduced to allow for cross couplings which are absent in nematic liquid crystals, and the statics and dissipative dynamics are analyzed in detail. It is shown that the Lehmann effect is purely dynamic for the case of an external electric field and purely static for an external density gradient, but includes both dynamic and static coupling contributions for the cases of external temperature or concentration gradients.

  19. Elasticity of mechanical oscillators in nonequilibrium steady states: Experimental, numerical, and theoretical results

    NASA Astrophysics Data System (ADS)

    Conti, Livia; De Gregorio, Paolo; Bonaldi, Michele; Borrielli, Antonio; Crivellari, Michele; Karapetyan, Gagik; Poli, Charles; Serra, Enrico; Thakur, Ram-Krishna; Rondoni, Lamberto

    2012-06-01

    We study experimentally, numerically, and theoretically the elastic response of mechanical resonators along which the temperature is not uniform, as a consequence of the onset of steady-state thermal gradients. Two experimental setups and designs are employed, both using low-loss materials. In both cases, we monitor the resonance frequencies of specific modes of vibration, as they vary along with variations of temperatures and of temperature differences. In one case, we consider the first longitudinal mode of vibration of an aluminum alloy resonator; in the other case, we consider the antisymmetric torsion modes of a silicon resonator. By defining the average temperature as the volume-weighted mean of the temperatures of the respective elastic sections, we find out that the elastic response of an object depends solely on it, regardless of whether a thermal gradient exists and, up to 10% imbalance, regardless of its magnitude. The numerical model employs a chain of anharmonic oscillators, with first- and second-neighbor interactions and temperature profiles satisfying Fourier's Law to a good degree. Its analysis confirms, for the most part, the experimental findings and it is explained theoretically from a statistical mechanics perspective with a loose notion of local equilibrium.

  20. Theoretical versus experimental results for the rotordynamic coefficients of eccentric, smooth, gas annular seal annular gas seals

    NASA Technical Reports Server (NTRS)

    Childs, Dara W.; Alexander, Chis

    1994-01-01

    This viewgraph presentation presents the following results: (1) The analytical results overpredict the experimental results for the direct stiffness values and incorrectly predict increasing stiffness with decreasing pressure ratios. (2) Theory correctly predicts increasing cross-coupled stiffness, K(sub YX), with increasing eccentricity and inlet preswirl. (3) Direct damping, C(sub XX), underpredicts the experimental results, but the analytical results do correctly show that damping increases with increasing eccentricity. (4) The whirl frequency values predicted by theory are insensitive to changes in the static eccentricity ratio. Although these values match perfectly with the experimental results at 16,000 rpm, the results at the lower speed do not correspond. (5) Theoretical and experimental mass flow rates match at 5000 rpm, but at 16,000 rpm the theoretical results overpredict the experimental mass flow rates. (6) Theory correctly shows the linear pressure profiles and the associated entrance losses with the specified rotor positions.

  1. Experimental results and theoretical model to describe angular dependence of light scattering by monolayer of nematic droplets

    NASA Astrophysics Data System (ADS)

    Loiko, V. A.; Krakhalev, M. N.; Konkolovich, A. V.; Prishchepa, O. O.; Miskevich, A. A.; Zyryanov, V. Ya.

    2016-07-01

    Light scattering by a monolayer of bipolar nematic droplets encapsulated in polymer film is examined both experimentally and theoretically. A method for the simulation of the angular distribution of scattered light is based on the anomalous diffraction and interference approximations taking into account the director configuration within liquid crystal droplets and their bipolar axes orientation. The director configuration in nematic droplets is calculated using the relaxation method of the free energy minimization. The characteristics of the sample, including distribution of droplet sizes and shape anisometry, are measured in details. The experimental results and theoretical data agree closely with each other.

  2. Transmission and phase balancing of alternating phase-shifting masks (5x): theoretical and experimental results

    NASA Astrophysics Data System (ADS)

    Griesinger, Uwe A.; Pforr, Rainer; Knobloch, Juergen; Friedrich, Christoph M.

    1999-12-01

    Dual trench alternating phase shifting masks with an optimized value of the so-called shallow trench depth represents an interesting approach to overcome aerial image imbalances. In order to get a better understanding of the possibilities and limits of this approach, especially for 5X reduction, theoretical and experimental investigations were accomplished. In this paper experimental data obtained from 5X dual trench type alternating PSMs, using DUV-lithography are introduced and compared with 3D-mask simulations. The masks were fabricated with different etch depths and contain parts of typical DRAM patterns. Besides the transmission balancing also the phase balancing has an important influence on the effective process window of an alternating PSM. The effective phase error can be measured with an AIMS-system (MSM100). The comparison with simulated data allows the determination of the phase error. In a second step the influence of different balancing methods on phase and transmission were investigated with the TEMPEST mask simulator for unpolarized light. The optimization of the balancing with respect to the CD-bias, undercut and etch depth will be shown and a first approach of a sensitivity analysis will be presented.

  3. Round-robin test on thermal conductivity measurement of ZnO nanofluids and comparison of experimental results with theoretical bounds

    PubMed Central

    2011-01-01

    Ethylene glycol (EG)-based zinc oxide (ZnO) nanofluids containing no surfactant have been manufactured by one-step pulsed wire evaporation (PWE) method. Round-robin tests on thermal conductivity measurements of three samples of EG-based ZnO nanofluids have been conducted by five participating labs, four using accurate measurement apparatuses developed in house and one using a commercial device. The results have been compared with several theoretical bounds on the effective thermal conductivity of heterogeneous systems. This study convincingly demonstrates that the large enhancements in the thermal conductivities of EG-based ZnO nanofluids tested are beyond the lower and upper bounds calculated using the models of the Maxwell and Nan et al. with and without the interfacial thermal resistance. PMID:21711792

  4. Round-robin test on thermal conductivity measurement of ZnO nanofluids and comparison of experimental results with theoretical bounds

    NASA Astrophysics Data System (ADS)

    Lee, Wook-Hyun; Rhee, Chang-Kyu; Koo, Junemo; Lee, Jaekeun; Jang, Seok Pil; Choi, Stephen Us; Lee, Ki-Woong; Bae, Hwa-Young; Lee, Gyoung-Ja; Kim, Chang-Kyu; Hong, Sung Wook; Kwon, Younghwan; Kim, Doohyun; Kim, Soo Hyung; Hwang, Kyo Sik; Kim, Hyun Jin; Ha, Hyo Jun; Lee, Seung-Hyun; Choi, Chul Jin; Lee, Ji-Hwan

    2011-12-01

    Ethylene glycol (EG)-based zinc oxide (ZnO) nanofluids containing no surfactant have been manufactured by one-step pulsed wire evaporation (PWE) method. Round-robin tests on thermal conductivity measurements of three samples of EG-based ZnO nanofluids have been conducted by five participating labs, four using accurate measurement apparatuses developed in house and one using a commercial device. The results have been compared with several theoretical bounds on the effective thermal conductivity of heterogeneous systems. This study convincingly demonstrates that the large enhancements in the thermal conductivities of EG-based ZnO nanofluids tested are beyond the lower and upper bounds calculated using the models of the Maxwell and Nan et al. with and without the interfacial thermal resistance.

  5. A Theoretical Framework for Defining Similarity Measures for Boolean Search Request Formulations, Including Some Experimental Results.

    ERIC Educational Resources Information Center

    Radecki, Tadeusz

    1985-01-01

    Reports research results into a methodology for determining similarity between queries characterized by Boolean search request formulations and discusses similarity measures for Boolean combinations of index terms. Rationale behind these measures is outlined, and conditions ensuring their equivalence are identified. Results of an experiment…

  6. A Comparison of Experimental and Theoretical Results for Labyrinth Gas Seals. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Scharrer, Joseph Kirk

    1987-01-01

    The basic equations are derived for a two control volume model for compressible flow in a labyrinth seal. The flow is assumed to be completely turbulent and isoenergetic. The wall friction factors are determined using the Blasius formula. Jet flow theory is used for the calculation of the recirculation velocity in the cavity. Linearized zeroth and first order perturbation equations are developed for small motion about a centered position by an expansion in the eccentricity ratio. The zeroth order pressure distribution is found by satisfying the leakage equation. The circumferential velocity distribution is determined by satisfying the momentum equations. The first order equations are solved by a separation of variable solution. Integration of the resultant pressure distribution along and around the seal defines the reaction force developed by the seal and the corresponding dynamic coefficients. The results of this analysis are compared to experimental test results.

  7. J. J. Sakurai Prize for Theoretical Particle Physics Lecture: Particle physics after the first LHC results

    NASA Astrophysics Data System (ADS)

    Altarelli, Guido

    2012-03-01

    The LHC results released so far have very much restricted the possible range for the Standard Model Higgs boson mass. Moreover some indications for a signal at a mass around 125 GeV have been found. At the same time, no clear evidence for new physics has emerged from the LHC data. We discuss the impact of these results on our understanding of particle physics. The presently allowed window for the Higgs mass and the negative results for exotic particles are compatible with both the Standard model and its Supersymmetric extensions but imply considerable restrictions and need a substantial amount of fine tuning in all cases. We discuss the options that remain open and the perspectives for the near future.

  8. Globular-cluster stars - Results of theoretical evolution and pulsation studies compared with the observations.

    NASA Technical Reports Server (NTRS)

    Iben, I., Jr.

    1971-01-01

    Survey of recently published studies on globular clusters, and comparison of stellar evolution and pulsation theory with reported observations. The theory of stellar evolution is shown to be capable of describing, in principle, the behavior of a star through all quasi-static stages. Yet, as might be expected, estimates of bulk properties obtained by comparing observations with results of pulsation and stellar atmosphere theory differ somewhat from estimates of these same properties obtained by comparing observations with results of evolution theory. A description is given of how such estimates are obtained, and suggestions are offered as to where the weak points in each theory may lie.

  9. What Is Self-Specific? Theoretical Investigation and Critical Review of Neuroimaging Results

    ERIC Educational Resources Information Center

    Legrand, Dorothee; Ruby, Perrine

    2009-01-01

    The authors propose a paradigm shift in the investigation of the self. Synthesizing neuroimaging results from studies investigating the self, the authors first demonstrate that self-relatedness evaluation involves a wide cerebral network, labeled E-network, comprising the medial prefrontal cortex, precuneus, temporoparietal junction, and temporal…

  10. Theoretical and experimental examination of recovery in the context of trueness of analytical results.

    PubMed

    Stafiński, Maciej; Wieczorek, Marcin; Janicki, Piotr; Kościelniak, Paweł

    2012-07-15

    In the report of the International Union of Pure and Applied Chemistry (IUPAC) estimation of analyte recovery (RV) is recommended as one of the ways for assessment of trueness of analytical results. RV is usually estimated with the use of samples spiked with known amount of analyte. However, neither the IUPAC guidelines, nor the available literature take into consideration various effects of different nature that may occur along the sample preparation steps prior and during measurements. Hence, in this work the attempt was made to classify these effects and to evaluate their influence on the analyte recovery. For this purpose a mathematical model has been developed, enabling to judge usefulness of the recovery test in objective estimation of trueness, and the results predicted by the model were checked experimentally. Trueness was estimated on the basis of analytical results obtained by both interpolative and extrapolative ways. The experiments were performed with the use of a dedicated flow injection system coupled to UV/VIS spectrometer and covered determination of chromium(III) as chromium(III) nitrate at a wavelength of 590nm. PMID:22817925

  11. Asynchronous changes of CO2, H2, and He concentrations in soil gases: A theoretical model and experimental results

    NASA Astrophysics Data System (ADS)

    Di Martino, Roberto M. R.; Camarda, Marco; Gurrieri, Sergio; Valenza, Mariano

    2016-03-01

    This paper focuses on the chemical composition changes in soil gases through both a theoretical model and laboratory experiments. The model describes the one-dimensional mass transfer process, which is triggered by changes in the flux parameters of the system, and the time-dependent evolution of the composition of the soil gases as a function of (i) the pristine gas mixture, (ii) the diffusivity of the chemicals, and (iii) the thickness of the transited medium. Carbon dioxide (CO2), hydrogen (H2), and helium (He) were used in a laboratory-scale flux simulator to investigate the evolution of the gas composition profile in an artificial soil of constant thickness. The agreement between the theoretical calculations and the experimental results supports the validity of the model. Our results indicate a good reproducibility of the transient changes in the concentrations of CO2, He, and H2 in CO2-rich gas mixtures that contain He and H2 as trace gases. Finally, the theoretical results were used to analyze the H2 and CO2 continuous monitoring data collected at Etna volcano in 2010.

  12. Theoretical results on the double-collecting tandem junction solar cell. [radiation damage

    NASA Technical Reports Server (NTRS)

    Goradia, C.; Vaughn, J.; Baraona, C. R.

    1980-01-01

    Results of computer calculations using a one dimensional model of the silicon tandem junction solar cell with both front and back current collection are presented. Using realistically achievable geometrical and material parameters, the model predicts that with base widths of 50 micrometers and 100 micrometers and base resistivities between 1 ohm/cm and 20 ohm/cm, beginning of life efficiencies of 14% to 17% and end of life efficiencies of 12% to 14%, after about seven years in synchronous orbit, can be obtained.

  13. Experimental and Theoretical Results in Output-Trajectory Redesign for Flexible Structures

    NASA Technical Reports Server (NTRS)

    Dewey, J. S.; Devasia, Santosh

    1996-01-01

    In this paper we study the optimal redesign of output trajectory for linear invertible systems. This is particularly important for tracking control of flexible structures because the input-state trajectories that achieve the required output may cause excessive vibrations in the structure. A trade-off is then required between tracking and vibrations reduction. We pose and solve this problem as the minimization of a quadratic cost function. The theory is developed and applied to the output tracking of a flexible structure and experimental results are presented.

  14. The prediction of the noise of supersonic propellers in time domain - New theoretical results

    NASA Technical Reports Server (NTRS)

    Farassat, F.

    1983-01-01

    In this paper, a new formula for the prediction of the noise of supersonic propellers is derived in the time domain which is superior to the previous formulations in several respects. The governing equation is based on the Ffowcs Williams-Hawkings (FW-H) equation with the thickness source term replaced by an equivalent loading source term derived by Isom (1975). Using some results of generalized function theory and simple four-dimensional space-time geometry, the formal solution of the governing equation is manipulated to a form requiring only the knowledge of blade surface pressure data and geometry. The final form of the main result of this paper consists of some surface and line integrals. The surface integrals depend on the surface pressure, time rate of change of surface pressure, and surface pressure gradient. These integrals also involve blade surface curvatures. The line integrals which depend on local surface pressure are along the trailing edge, the shock traces on the blade, and the perimeter of the airfoil section at the inner radius of the blade. The new formulation is for the full blade surface and does not involve any numerical observer time differentiation. The method of implementation on a computer for numerical work is also discussed.

  15. Statistics of interacting networks with extreme preferred degrees: Simulation results and theoretical approaches

    NASA Astrophysics Data System (ADS)

    Liu, Wenjia; Schmittmann, Beate; Zia, R. K. P.

    2012-02-01

    Network studies have played a central role for understanding many systems in nature - e.g., physical, biological, and social. So far, much of the focus has been the statistics of networks in isolation. Yet, many networks in the world are coupled to each other. Recently, we considered this issue, in the context of two interacting social networks. In particular, We studied networks with two different preferred degrees, modeling, say, introverts vs. extroverts, with a variety of ``rules for engagement.'' As a first step towards an analytically accessible theory, we restrict our attention to an ``extreme scenario'': The introverts prefer zero contacts while the extroverts like to befriend everyone in the society. In this ``maximally frustrated'' system, the degree distributions, as well as the statistics of cross-links (between the two groups), can depend sensitively on how a node (individual) creates/breaks its connections. The simulation results can be reasonably well understood in terms of an approximate theory.

  16. The dependence of ultrasonic backscatter on trabecular thickness in human calcaneus: theoretical and experimental results.

    PubMed

    Wear, Keith A; Laib, Andres

    2003-08-01

    Trabecular thickness within cancellous bone is an important determinant of osteoporotic fracture risk. Noninvasive assessment of trabecular thickness potentially could yield useful diagnostic information. Faran's theory of elastic scattering from a cylindrical object immersed in a fluid has been used to predict the dependence of ultrasonic backscatter on trabecular thickness. The theory predicts that, in the range of morphological and material properties expected for trabecular bone, the backscatter coefficient at 500 kHz should be approximately proportional to trabecular thickness to the power of 2.9. Experimental measurements of backscatter coefficient were performed on 43 human calcaneus samples in vitro. Mean trabecular thicknesses on the 43 samples were assessed using micro computed tomography (CT). A power law fit to the data showed that the backscatter coefficient empirically varied as trabecular thickness to the 2.8 power. The 95% confidence interval for this exponent was 1.7 to 3.9. The square of the correlation coefficient for the linear regression to the log transformed data was 0.40. This suggests that 40% of variations in backscatter may be attributed to variations in trabecular thickness. These results reinforce previous studies that offered validation for the Faran cylinder model for prediction of scattering properties of cancellous bone, and provide added evidence for the potential diagnostic utility of the backscatter measurement. PMID:12952089

  17. Inhibiting diffusion of complex contagions in social networks: theoretical and experimental results

    PubMed Central

    Anil Kumar, V.S.; Marathe, Madhav V.; Ravi, S.S.; Rosenkrantz, Daniel J.

    2014-01-01

    We consider the problem of inhibiting undesirable contagions (e.g. rumors, spread of mob behavior) in social networks. Much of the work in this context has been carried out under the 1-threshold model, where diffusion occurs when a node has just one neighbor with the contagion. We study the problem of inhibiting more complex contagions in social networks where nodes may have thresholds larger than 1. The goal is to minimize the propagation of the contagion by removing a small number of nodes (called critical nodes) from the network. We study several versions of this problem and prove that, in general, they cannot even be efficiently approximated to within any factor ρ ≥ 1, unless P = NP. We develop efficient and practical heuristics for these problems and carry out an experimental study of their performance on three well known social networks, namely epinions, wikipedia and slashdot. Our results show that these heuristics perform significantly better than five other known methods. We also establish an efficiently computable upper bound on the number of nodes to which a contagion can spread and evaluate this bound on many real and synthetic networks. PMID:25750583

  18. Restricted diffusion in a model acinar labyrinth by NMR: Theoretical and numerical results

    NASA Astrophysics Data System (ADS)

    Grebenkov, D. S.; Guillot, G.; Sapoval, B.

    2007-01-01

    A branched geometrical structure of the mammal lungs is known to be crucial for rapid access of oxygen to blood. But an important pulmonary disease like emphysema results in partial destruction of the alveolar tissue and enlargement of the distal airspaces, which may reduce the total oxygen transfer. This effect has been intensively studied during the last decade by MRI of hyperpolarized gases like helium-3. The relation between geometry and signal attenuation remained obscure due to a lack of realistic geometrical model of the acinar morphology. In this paper, we use Monte Carlo simulations of restricted diffusion in a realistic model acinus to compute the signal attenuation in a diffusion-weighted NMR experiment. We demonstrate that this technique should be sensitive to destruction of the branched structure: partial removal of the interalveolar tissue creates loops in the tree-like acinar architecture that enhance diffusive motion and the consequent signal attenuation. The role of the local geometry and related practical applications are discussed.

  19. Convexity of Energy-Like Functions: Theoretical Results and Applications to Power System Operations

    SciTech Connect

    Dvijotham, Krishnamurthy; Chertkov, Michael; Low, Steven

    2015-01-22

    Power systems are undergoing unprecedented transformations with increased adoption of renewables and distributed generation, as well as the adoption of demand response programs. All of these changes, while making the grid more responsive and potentially more efficient, pose significant challenges for power systems operators. Conventional operational paradigms are no longer sufficient as the power system may no longer have big dispatchable generators with sufficient positive and negative reserves. This increases the need for tools and algorithms that can efficiently predict safe regions of operation of the power system. In this paper, we study energy functions as a tool to design algorithms for various operational problems in power systems. These have a long history in power systems and have been primarily applied to transient stability problems. In this paper, we take a new look at power systems, focusing on an aspect that has previously received little attention: Convexity. We characterize the domain of voltage magnitudes and phases within which the energy function is convex in these variables. We show that this corresponds naturally with standard operational constraints imposed in power systems. We show that power of equations can be solved using this approach, as long as the solution lies within the convexity domain. We outline various desirable properties of solutions in the convexity domain and present simple numerical illustrations supporting our results.

  20. Comparison between Theoretical Calculation and Experimental Results of Excitation Functions for Production of Relevant Biomedical Radionuclides

    NASA Astrophysics Data System (ADS)

    Menapace, E.; Birattari, C.; Bonardi, M. L.; Groppi, F.; Morzenti, S.; Zona, C.

    2005-05-01

    The radionuclide production for biomedical applications has been brought up in the years, as a special nuclear application, at INFN LASA Laboratory, particularly in co-operation with the JRC-Ispra of EC. Mainly scientific aspects concerning radiation detection and the relevant instruments, the measurements of excitation functions of the involved nuclear reactions, the requested radiochemistry studies and further applications have been investigated. On the side of the nuclear data evaluations, based on nuclear model calculations and critically selected experimental data, the appropriate competence has been developed at ENEA Division for Advanced Physics Technologies. A series of high specific activity accelerator-produced radionuclides in no-carrier-added (NCA) form, for uses in metabolic radiotherapy and for PET radiodiagnostics, are investigated. In this work, last revised measurements and model calculations are reviewed for excitation functions of natZn(d,X)64Cu, 66Ga reactions, referring to irradiation experiments at K=38 variable energy Cyclotron of JRC-Ispra. Concerning the reaction data for producing 186gRe and 211At/211gPo (including significant emission spectra) and 210At, most recent and critically selected experimental results are considered and discussed in comparison with model calculations paying special care to pre-equilibrium effects estimate and to the appropriate overall parameterization. Model calculations are presented for 226Ra(p,2n)225Ac reaction, according to the working program of the ongoing IAEA CRP on the matter.

  1. Guided wave propagation and scattering in pipeworks comprising elbows: Theoretical and experimental results

    NASA Astrophysics Data System (ADS)

    El Bakkali, M.; Lhémery, A.; Baronian, V.; Chapuis, B.

    2015-01-01

    Elastic guided waves (GW) are used to inspect pipeworks in various industries. Modelling tools for simulating GW inspection are necessary to understand complex scattering phenomena occurring at specific features (welds, elbows, junctions...). In pipeworks, straight pipes coexist with elbows. GW propagation in the former cases is well-known, but is less documented in the latter. Their scattering at junction of straight and curved pipes constitutes a complex phenomenon. When a curved part is joined to two straight parts, these phenomena couple and give rise to even more complex wave structures. In a previous work, the SemiAnalytic Finite Element method extended to curvilinear coordinates was used to handle GW propagation in elbows, combined with a mode matching method to predict their scattering at the junction with a straight pipe. Here, a pipework comprising an arbitrary number of elbows of finite length and of different curvature linking straight pipes is considered. A modal scattering matrix is built by cascading local scattering and propagation matrices. The overall formulation only requires meshing the pipe section to compute both the modal solutions and the integrals resulting from the mode-matching method for computing local scattering matrices. Numerical predictions using this approach are studied and compared to experiments.

  2. Comparison between Theoretical Calculation and Experimental Results of Excitation Functions for Production of Relevant Biomedical Radionuclides

    SciTech Connect

    Menapace, E.; Birattari, C.; Bonardi, M.L.; Groppi, F.; Morzenti, S.; Zona, C.

    2005-05-24

    The radionuclide production for biomedical applications has been brought up in the years, as a special nuclear application, at INFN LASA Laboratory, particularly in co-operation with the JRC-Ispra of EC. Mainly scientific aspects concerning radiation detection and the relevant instruments, the measurements of excitation functions of the involved nuclear reactions, the requested radiochemistry studies and further applications have been investigated. On the side of the nuclear data evaluations, based on nuclear model calculations and critically selected experimental data, the appropriate competence has been developed at ENEA Division for Advanced Physics Technologies. A series of high specific activity accelerator-produced radionuclides in no-carrier-added (NCA) form, for uses in metabolic radiotherapy and for PET radiodiagnostics, are investigated. In this work, last revised measurements and model calculations are reviewed for excitation functions of natZn(d,X)64Cu, 66Ga reactions, referring to irradiation experiments at K=38 variable energy Cyclotron of JRC-Ispra. Concerning the reaction data for producing 186gRe and 211At/211gPo (including significant emission spectra) and 210At, most recent and critically selected experimental results are considered and discussed in comparison with model calculations paying special care to pre-equilibrium effects estimate and to the appropriate overall parameterization. Model calculations are presented for 226Ra(p,2n)225Ac reaction, according to the working program of the ongoing IAEA CRP on the matter.

  3. The performance of charcoal-based radon detection under time-varying radon conditions: Experimental and theoretical results

    SciTech Connect

    Sextro, R.G.; Lee, D.D.

    1988-10-01

    Radon adsorption by charcoal is a widely used technique for measuring indoor radon concentration, particularly when short-term results are desired. There are several different devices available, ranging from permeable envelopes filled with charcoal and open-face charcoal-filled canisters to devices incorporating diffusion limiting features to reduce losses of radon due to desorption. However, the integration characteristics of these samplers are not well understood, particularly under conditions of highly varying radon concentrations. A model for predicting the response of various types of charcoal based detectors to time-variant radon concentrations has been developed; the model predictions compare well with results from chamber experiments. Both the experimental and theoretical results have also been compared with integrated continuous-sampling measurements. The implications of these comparisons for use of charcoal for screening measurements is discussed. 5 refs., 4 figs., 2 tabs.

  4. Total deposition of ultrafine particles in the lungs of healthy men and women: experimental and theoretical results

    PubMed Central

    2016-01-01

    Background Inhaled ultrafine particles (UFP) may induce greater adverse respiratory effects than larger particles occurring in the ambient atmosphere. Due to this potential of UFP to act as triggers for diverse lung injuries medical as well as physical research has been increasingly focused on the exact deposition behavior of the particles in lungs of various probands. Main purpose of the present study was the presentation of experimental and theoretical data of total, regional, and local UFP deposition in the lungs of men and women. Methods Both experiments and theoretical simulations were carried out by using particle sizes of 0.04, 0.06, 0.08, and 0.10 µm [number median diameters (NMD)]. Inhalation of UFP took place by application of predefined tidal volumes (500, 750, and 1,000 mL) and respiratory flow rates (150, 250, 375, and 500 mL·s−1). For male subjects a functional residual capacity (FRC) of 3,911±892 mL was measured, whereas female probands had a FRC of 3,314±547 mL. Theoretical predictions were based on (I) a stochastic model of the tracheobronchial tree; (II) particle transport computations according to a random walk algorithm; and (III) empirical formulae for the description of UFP deposition. Results Total deposition fractions (TDF) are marked by a continuous diminution with increasing particle size. Whilst particles measuring 0.04 µm in size deposit in the respiratory tract by 40–70%, particles with a size of 0.10 µm exhibit deposition values ranging from 20% to 45%. Except for the largest particles studied here TDF of female probands are higher than those obtained for male probands. Differences between experimental and theoretical results are most significant for 0.10 µm particles, but never exceed 20%. Predictions of regional (extrathoracic, tracheobronchial, alveolar) UFP deposition show clearly that females tend to develop higher tracheobronchial and alveolar deposition fractions than males. This discrepancy is also confirmed by

  5. On the complex relationship between energy expenditure and longevity: Reconciling the contradictory empirical results with a simple theoretical model.

    PubMed

    Hou, Chen; Amunugama, Kaushalya

    2015-07-01

    The relationship between energy expenditure and longevity has been a central theme in aging studies. Empirical studies have yielded controversial results, which cannot be reconciled by existing theories. In this paper, we present a simple theoretical model based on first principles of energy conservation and allometric scaling laws. The model takes into considerations the energy tradeoffs between life history traits and the efficiency of the energy utilization, and offers quantitative and qualitative explanations for a set of seemingly contradictory empirical results. We show that oxidative metabolism can affect cellular damage and longevity in different ways in animals with different life histories and under different experimental conditions. Qualitative data and the linearity between energy expenditure, cellular damage, and lifespan assumed in previous studies are not sufficient to understand the complexity of the relationships. Our model provides a theoretical framework for quantitative analyses and predictions. The model is supported by a variety of empirical studies, including studies on the cellular damage profile during ontogeny; the intra- and inter-specific correlations between body mass, metabolic rate, and lifespan; and the effects on lifespan of (1) diet restriction and genetic modification of growth hormone, (2) the cold and exercise stresses, and (3) manipulations of antioxidant. PMID:26086438

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

    SciTech Connect

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

    2014-01-28

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

  7. A comparison of experimental and theoretical results for leakage, pressure distribution, and rotordynamic coefficients for annular gas seals

    NASA Technical Reports Server (NTRS)

    Nicks, C. O.; Childs, D. W.

    1984-01-01

    The importance of seal behavior in rotordynamics is discussed and current annular seal theory is reviewed. A Nelson's analytical-computational method for determining rotordynamic coefficients for this type of compressible-flow seal is outlined. Various means for the experimental identification of the dynamic coefficients are given, and the method employed at the Texas A and M University (TAMU) test facility is explained. The TAMU test apparatus is described, and the test procedures are discussed. Experimental results, including leakage, entrance-loss coefficients, pressure distributions, and rotordynamic coefficients for a smooth and a honeycomb constant-clearance seal are presented and compared to theoretical results from Nelson's analysis. The results for both seals show little sensitivity to the running speed over the test range. Agreement between test results and theory for leakage through the seal is satisfactory. Test results for direct stiffness show a greater sensitivity to fluid pre-rotation than predicted. Results also indicate that the deliberately roughened surface of the honeycomb seal provides improved stability versus the smooth seal.

  8. A comparison of experimental and theoretical results for leakage, pressure gradients, and rotordynamic coefficients for tapered annular gas seal

    NASA Technical Reports Server (NTRS)

    Elrod, D. A.; Childs, D. W.

    1986-01-01

    A brief review of current annular seal theory and a discussion of the predicted effect on stiffness of tapering the seal stator are presented. An outline of Nelson's analytical-computational method for determining rotordynamic coefficients for annular compressible-flow seals is included. Modifications to increase the maximum rotor speed of an existing air-seal test apparatus at Texas A&M University are described. Experimental results, including leakage, entrance-loss coefficients, pressure distributions, and normalized rotordynamic coefficients, are presented for four convergent-tapered, smooth-rotor, smooth-stator seals. A comparison of the test results shows that an inlet-to-exit clearance ratio of 1.5 to 2.0 provides the maximum direct stiffness, a clearance ratio of 2.5 provides the greatest stability, and a clearance ratio of 1.0 provides the least stability. The experimental results are compared to theoretical results from Nelson's analysis with good agreement. Test results for cross-coupled stiffness show less sensitivity of fluid prerotation than predicted.

  9. A Fast and Accurate Monte Carlo EAS Simulation Scheme in the GZK Energy Region and Some Results for the TA experiment

    NASA Astrophysics Data System (ADS)

    Cohen, F.; Kasahara, K.

    As described in an accompanying paper (kasahara), full M.C simulation of air showers in the GZK region is possible by a distributed-parallel processing method. However, this still needs a long computation time even with ~50 to ~100 cpu's which may be available in many pc cluster environments. Air showers always fluctuate event to event largely, and only 1 or few events are not appropriate for practical application. However, we may note that the fluctuations appear only in the longitudinal development; if we look into the ingredients (energy spectrum, angular distribution, arrival time distribution etc and their correlations) at the same "age" of the shower, they are almost the same (or at least can be scaled; e.g, for the lateral distribution, we may use appropriate Moliere length ). In some cases (for muons and hadrons), we may use another parameter instead of the "age". Based on this fact, we developed a new fast and accurate M.C simulation scheme which utilizes a database in which full M.C results are stored (FDD). We generate a number of air showers by using the usual thin sampling method. The thin sampling is sometimes very dangerous when we discuss detailed ingredient (say,lateral distribution, energy spectrum, their correlations etc) but is safely employed to see the total number of particles in the longitudinal development (LDD; we can generate ~1000 LDD showers by 50 cpu's in a day). Then, for a given 1 particular such an event at a certain depth, we can extract every details from FDD by a correspondence rule such as the one using "age" etc. We describe the method, its current status and show some results for the TA experiment.

  10. Stereotactic hypofractionated accurate radiotherapy of the prostate (SHARP), 33.5 Gy in five fractions for localized disease: First clinical trial results

    SciTech Connect

    Madsen, Berit L. . E-mail: ronblm@vmmc.org; Hsi, R. Alex; Pham, Huong T.; Fowler, Jack F.; Esagui, Laura C.; Corman, John

    2007-03-15

    Purpose: To evaluate the feasibility and toxicity of stereotactic hypofractionated accurate radiotherapy (SHARP) for localized prostate cancer. Methods and Materials: A Phase I/II trial of SHARP performed for localized prostate cancer using 33.5 Gy in 5 fractions, calculated to be biologically equivalent to 78 Gy in 2 Gy fractions ({alpha}/{beta} ratio of 1.5 Gy). Noncoplanar conformal fields and daily stereotactic localization of implanted fiducials were used for treatment. Genitourinary (GU) and gastrointestinal (GI) toxicity were evaluated by American Urologic Association (AUA) score and Common Toxicity Criteria (CTC). Prostate-specific antigen (PSA) values and self-reported sexual function were recorded at specified follow-up intervals. Results: The study includes 40 patients. The median follow-up is 41 months (range, 21-60 months). Acute toxicity Grade 1-2 was 48.5% (GU) and 39% (GI); 1 acute Grade 3 GU toxicity. Late Grade 1-2 toxicity was 45% (GU) and 37% (GI). No late Grade 3 or higher toxicity was reported. Twenty-six patients reported potency before therapy; 6 (23%) have developed impotence. Median time to PSA nadir was 18 months with the majority of nadirs less than 1.0 ng/mL. The actuarial 48-month biochemical freedom from relapse is 70% for the American Society for Therapeutic Radiology and Oncology definition and 90% by the alternative nadir + 2 ng/mL failure definition. Conclusions: SHARP for localized prostate cancer is feasible with minimal acute or late toxicity. Dose escalation should be possible.

  11. Mean Polyp per Patient Is an Accurate and Readily Obtainable Surrogate for Adenoma Detection Rate: Results from an Opportunistic Screening Colonoscopy Program

    PubMed Central

    Delavari, Alireza; Salimzadeh, Hamideh; Bishehsari, Faraz; Sobh Rakhshankhah, Elham; Delavari, Farnaz; Moossavi, Shirin; Khosravi, Pejman; Nasseri-Moghaddam, Siavosh; Merat, Shahin; Ansari, Reza; Vahedi, Homayoon; Shahbazkhani, Bijan; Saberifiroozi, Mehdi; Sotoudeh, Masoud; Malekzadeh, Reza

    2015-01-01

    BACKGROUND The incidence of colorectal cancer is rising in several developing countries. In the absence of integrated endoscopy and pathology databases, adenoma detection rate (ADR), as a validated quality indicator of screening colonoscopy, is generally difficult to obtain in practice. We aimed to measure the correlation of polyp-related indicators with ADR in order to identify the most accurate surrogate(s) of ADR in routine practice. METHODS We retrospectively reviewed the endoscopic and histopathological findings of patients who underwent colonoscopy at a tertiary gastrointestinal clinic. The overall ADR and advanced-ADR were calculated using patient-level data. The Pearson’s correlation coefficient (r) was applied to measure the strength of the correlation between the quality metrics obtained by endoscopists. RESULTS A total of 713 asymptomatic adults aged 50 and older who underwent their first-time screening colonoscopy were included in this study. The ADR and advanced-ADR were 33.00% (95% CI: 29.52-36.54) and 13.18% (95% CI: 10.79-15.90), respectively. We observed good correlations between polyp detection rate (PDR) and ADR (r=0.93), and mean number of polyp per patient (MPP) and ADR (r=0.88) throughout the colon. There was a positive, yet insignificant correlation between advanced ADRs and non-advanced ADRs (r=0.42, p=0.35). CONCLUSION MPP is strongly correlated with ADR, and can be considered as a reliable and readily obtainable proxy for ADR in opportunistic screening colonoscopy programs. PMID:26609349

  12. Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. IV. Discrete variable representation (DVR) basis functions and the analysis of accurate results for F+H2

    NASA Astrophysics Data System (ADS)

    Bačić, Z.; Kress, J. D.; Parker, G. A.; Pack, R. T.

    1990-02-01

    Accurate 3D coupled channel calculations for total angular momentum J=0 for the reaction F+H2→HF+H using a realistic potential energy surface are analyzed. The reactive scattering is formulated using the hyperspherical (APH) coordinates of Pack and Parker. The adiabatic basis functions are generated quite efficiently using the discrete variable representation method. Reaction probabilities for relative collision energies of up to 17.4 kcal/mol are presented. To aid in the interpretation of the resonances and quantum structure observed in the calculated reaction probabilities, we analyze the phases of the S matrix transition elements, Argand diagrams, time delays and eigenlifetimes of the collision lifetime matrix. Collinear (1D) and reduced dimensional 3D bending corrected rotating linear model (BCRLM) calculations are presented and compared with the accurate 3D calculations.

  13. Temporal and spectral evolution of a storage ring FEL source: Experimental results on Super-ACO and new theoretical approach

    SciTech Connect

    Hara, T.; Couprie, M.E. ||

    1995-12-31

    The Super-ACO FEL source in UV is now used for applications like a time-resolved fluorescence in biology and two colors experiments coupling FEL and Synchrotron Radiation, which are naturally synchronized. The stability of the FEL is then a critical issue for the users. Detailed experimental studies conducted on the temporal characteristics of the laser micropulse showed various phenomena, such as a longitudinal micropulse jitter and a deformation of a longitudinal micropulse distribution. A similar analysis has been performed on the laser spectral evolution with a scanning Fabry-Perot interferometer, showing a spectrum narrowing, and a wavelength drift. A longitudinal feedback system developed after the first user experiment, allowed to reduce significantly the longitudinal jitter, the intensity fluctuation and the spectral drift. Nevertheless, the stability of the FEL is very dependent on any perturbation, and the observed phenomena can not be described by former models like super-mode assuming a stationary regime. A new theoretical model has then been developed, in order to simulate dynamic behaviors. A simple iterative method is employed to obtain the laser spectrum. The access to the temporal distribution requires additional complexity, because the Fourier transformation has to be performed for each pass. The comparison between the experimental data and the simulation results will be given.

  14. Interbeat Interval Modulation in the Sinoatrial Node as a Result of Membrane Current Stochasticity—A Theoretical and Numerical Study

    PubMed Central

    Dvir, Hila; Zlochiver, Sharon

    2015-01-01

    A single isolated sinoatrial pacemaker cell presents intrinsic interbeat interval (IBI) variability that is believed to result from the stochastic characteristics of the opening and closing processes of membrane ion channels. To our knowledge, a novel mathematical framework was developed in this work to address the effect of current fluctuations on the IBIs of sinoatrial pacemaker cells. Using statistical modeling and employing the Fokker-Planck formalism, our mathematical analysis suggests that increased stochastic current fluctuation variance linearly increases the slope of phase-4 depolarization, hence the rate of activations. Single-cell and two-dimensional computerized numerical modeling of the sinoatrial node was conducted to validate the theoretical predictions using established ionic kinetics of the rabbit pacemaker and atrial cells. Our models also provide, to our knowledge, a novel complementary or alternative explanation to recent experimental observations showing a strong reduction in the mean IBI of Cx30 deficient mice in comparison to wild-types, not fully explicable by the effects of intercellular decoupling. PMID:25762340

  15. Interbeat interval modulation in the sinoatrial node as a result of membrane current stochasticity-a theoretical and numerical study.

    PubMed

    Dvir, Hila; Zlochiver, Sharon

    2015-03-10

    A single isolated sinoatrial pacemaker cell presents intrinsic interbeat interval (IBI) variability that is believed to result from the stochastic characteristics of the opening and closing processes of membrane ion channels. To our knowledge, a novel mathematical framework was developed in this work to address the effect of current fluctuations on the IBIs of sinoatrial pacemaker cells. Using statistical modeling and employing the Fokker-Planck formalism, our mathematical analysis suggests that increased stochastic current fluctuation variance linearly increases the slope of phase-4 depolarization, hence the rate of activations. Single-cell and two-dimensional computerized numerical modeling of the sinoatrial node was conducted to validate the theoretical predictions using established ionic kinetics of the rabbit pacemaker and atrial cells. Our models also provide, to our knowledge, a novel complementary or alternative explanation to recent experimental observations showing a strong reduction in the mean IBI of Cx30 deficient mice in comparison to wild-types, not fully explicable by the effects of intercellular decoupling. PMID:25762340

  16. Solar energy storage by the reversible reaction - N2O4 yields 2NO2 - Theoretical and experimental results

    NASA Astrophysics Data System (ADS)

    Ragaini, V.

    1982-01-01

    The suitability of the reversible reaction between N2O4 and 2NO2 for short term solar energy storage applications were examined theoretically and experimentally. N2O4 dissociates completely at 140 C, while NO2 seldom dissociates below 150 C. The heat storage capacity of the reaction 2NO2 yields N2O4 was calculated for the temperature intervals between 0-500 C, showing that a maximum of 195.7 kcal/l is available with liquified 2NO2, compared to 100 kcal/l with water. Nitrogen dioxide was tested in the gas phase in a solar collector. The results indicate a heat storage capacity from 3 to 1.7 times that of water, and its use for a domestic hot water energy source is described. Toxicity problems with 2nO2 and the formation of nitric acid are suggested to be solvable by use of nitrogen dioxide in anhydrous form and in stainless steel apparatus.

  17. Main rotor free wake geometry effects on blade air loads and response for helicopters in steady maneuvers. Volume 1: Theoretical formulation and analysis of results

    NASA Technical Reports Server (NTRS)

    Sadler, S. G.

    1972-01-01

    A mathematical model and computer program were implemented to study the main rotor free wake geometry effects on helicopter rotor blade air loads and response in steady maneuvers. The theoretical formulation and analysis of results are presented.

  18. Accurate measurements of vadose zone fluxes using automated equilibrium tension plate lysimeters: A synopsis of results from the Spydia research facility, New Zealand.

    NASA Astrophysics Data System (ADS)

    Wöhling, Thomas; Barkle, Greg; Stenger, Roland; Moorhead, Brian; Wall, Aaron; Clague, Juliet

    2014-05-01

    Automated equilibrium tension plate lysimeters (AETLs) are arguably the most accurate method to measure unsaturated water and contaminant fluxes below the root zone at the scale of up to 1 m². The AETL technique utilizes a porous sintered stainless-steel plate to provide a comparatively large sampling area with a continuously controlled vacuum that is in "equilibrium" with the surrounding vadose zone matric pressure to ensure measured fluxes represent those under undisturbed conditions. This novel lysimeter technique was used at an intensive research site for investigations of contaminant pathways from the land surface to the groundwater on a sheep and beef farm under pastoral land use in the Tutaeuaua subcatchment, New Zealand. The Spydia research facility was constructed in 2005 and was fully operational between 2006 and 2011. Extending from a central access caisson, 15 separately controlled AETLs with 0.2 m² surface area were installed at five depths between 0.4 m and 5.1 m into the undisturbed volcanic vadose zone materials. The unique setup of the facility ensured minimum interference of the experimental equipment and external factors with the measurements. Over the period of more than five years, a comprehensive data set was collected at each of the 15 AETL locations which comprises of time series of soil water flux, pressure head, volumetric water contents, and soil temperature. The soil water was regularly analysed for EC, pH, dissolved carbon, various nitrogen compounds (including nitrate, ammonia, and organic N), phosphorus, bromide, chloride, sulphate, silica, and a range of other major ions, as well as for various metals. Climate data was measured directly at the site (rainfall) and a climate station at 500m distance. The shallow groundwater was sampled at three different depths directly from the Spydia caisson and at various observation wells surrounding the facility. Two tracer experiments were conducted at the site in 2009 and 2010. In the 2009

  19. The Meaning of Life among Secondary School Pupils. A Theoretical Framework and Some Initial Results. Research Bulletin 65.

    ERIC Educational Resources Information Center

    Niemi, Hannele

    This monograph reports on an empirical survey of 394 secondary school students investigating their desire to seek the meaning of their own lives. The theoretical framework upon which the study was based is that of Viktor E. Frankl's hypotheses that a human being wants to seek the meaning in his own life. The questionnaire consisted of tests…

  20. PREFACE: 2nd International Workshop on Theoretical and Computational Physics (IWTCP-2): Modern Methods and Latest Results in Particle Physics, Nuclear Physics and Astrophysics and the 39th National Conference on Theoretical Physics (NCTP-39)

    NASA Astrophysics Data System (ADS)

    Hoang, Trinh Xuan; Ky, Nguyen Anh; Lan, Nguyen Tri; Viet, Nguyen Ai

    2015-06-01

    This volume contains selected papers presented at the 2nd International Workshop on Theoretical and Computational Physics (IWTCP-2): Modern Methods and Latest Results in Particle Physics, Nuclear Physics and Astrophysics and the 39th National Conference on Theoretical Physics (NCTP-39). Both the workshop and the conference were held from 28th - 31st July 2014 in Dakruco Hotel, Buon Ma Thuot, Dak Lak, Vietnam. The NCTP-39 and the IWTCP-2 were organized under the support of the Vietnamese Theoretical Physics Society, with a motivation to foster scientific exchanges between the theoretical and computational physicists in Vietnam and worldwide, as well as to promote high-standard level of research and education activities for young physicists in the country. The IWTCP-2 was also an External Activity of the Asia Pacific Center for Theoretical Physics (APCTP). About 100 participants coming from nine countries participated in the workshop and the conference. At the IWTCP-2 workshop, we had 16 invited talks presented by international experts, together with eight oral and ten poster contributions. At the NCTP-39, three invited talks, 15 oral contributions and 39 posters were presented. We would like to thank all invited speakers, participants and sponsors for making the workshop and the conference successful. Trinh Xuan Hoang, Nguyen Anh Ky, Nguyen Tri Lan and Nguyen Ai Viet

  1. Accurate Finite Difference Algorithms

    NASA Technical Reports Server (NTRS)

    Goodrich, John W.

    1996-01-01

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

  2. Dielectric energy of orientation in dead and living cells of Schizosaccharomyces pombe. Fitting of experimental results to a theoretical model.

    PubMed Central

    Asencor, F J; Santamaría, C; Iglesias, F J; Domínguez, A

    1993-01-01

    Using the experimental data obtained with killed cells of Schizosaccharomyces pombe (1), we have formulated a theoretical model that is able to predict cell orientation for microorganisms with ellipsoidal or cylindrical shapes as a function of the frequency of the electric field and of the conductivity of the external medium. In this model, comparison of the difference in potential energy for both orientations parallel-perpendicular with the thermal agitation energy allows one to interpret the intervals where these orientations occur. The model implies that the conductivity of the cytoplasm is slightly higher than that of the external medium. This assumption is easy to understand taking into account that not all the intracytoplasmic material is released to the exterior during cell death. PMID:8324197

  3. Theoretical calculations for neutrino-induced charged current reactions in sup 12 C and recent experimental results

    SciTech Connect

    Mintz, S.L. ); Pourkaviani, M. )

    1989-12-01

    Theoretical calculations are presented for the reaction {nu}{sub {ital e}}+{sup 12}C{r arrow}{sup 12}N{sub g.s.} +{ital e}{sup {minus}} for {ital E}{sub {nu}} from threshold to 135 MeV, for the reaction {nu}{sub {mu}}+{sup 12}C{r arrow}{sup 12}N{sub g.s.} +{mu}{sup {minus}}, and the corresponding antineutrino reaction for {ital E}{sub {nu}} from threshold to 160 MeV. Use is made of updated form factors based on more recent data for {ital e}{sup {minus}}+{sup 12}C{r arrow}{sup 12}C{sup *}+{ital e}{prime} {minus} and {gamma}+{sup 12}C{r arrow}{sup 12}C{sup *}. The recent neutrino reaction experiments are discussed in light of these calculations.

  4. Results from the HARPS-N 2014 Campaign to Estimate Accurately the Densities of Planets Smaller than 2.5 Earth Radii

    NASA Astrophysics Data System (ADS)

    Charbonneau, David; Harps-N Collaboration

    2015-01-01

    Although the NASA Kepler Mission has determined the physical sizes of hundreds of small planets, and we have in many cases characterized the star in detail, we know virtually nothing about the planetary masses: There are only 7 planets smaller than 2.5 Earth radii for which there exist published mass estimates with a precision better than 20 percent, the bare minimum value required to begin to distinguish between different models of composition.HARPS-N is an ultra-stable fiber-fed high-resolution spectrograph optimized for the measurement of very precise radial velocities. We have 80 nights of guaranteed time per year, of which half are dedicated to the study of small Kepler planets.In preparation for the 2014 season, we compared all available Kepler Objects of Interest to identify the ones for which our 40 nights could be used most profitably. We analyzed the Kepler light curves to constrain the stellar rotation periods, the lifetimes of active regions on the stellar surface, and the noise that would result in our radial velocities. We assumed various mass-radius relations to estimate the observing time required to achieve a mass measurement with a precision of 15%, giving preference to stars that had been well characterized through asteroseismology. We began by monitoring our long list of targets. Based on preliminary results we then selected our final short list, gathering typically 70 observations per target during summer 2014.These resulting mass measurements will have a signifcant impact on our understanding of these so-called super-Earths and small Neptunes. They would form a core dataset with which the international astronomical community can meaningfully seek to understand these objects and their formation in a quantitative fashion.HARPS-N was funded by the Swiss Space Office, the Harvard Origin of Life Initiative, the Scottish Universities Physics Alliance, the University of Geneva, the Smithsonian Astrophysical Observatory, the Italian National

  5. Relative permeability of hydrate-bearing sediments from percolation theory and critical path analysis: theoretical and experimental results

    SciTech Connect

    Daigle, Hugh; Rice, Mary Anna; Daigle, Hugh

    2015-12-14

    Relative permeabilities to water and gas are important parameters for accurate modeling of the formation of methane hydrate deposits and production of methane from hydrate reservoirs. Experimental measurements of gas and water permeability in the presence of hydrate are difficult to obtain. The few datasets that do exist suggest that relative permeability obeys a power law relationship with water or gas saturation with exponents ranging from around 2 to greater than 10. Critical path analysis and percolation theory provide a framework for interpreting the saturation-dependence of relative permeability based on percolation thresholds and the breadth of pore size distributions, which may be determined easily from 3-D images or gas adsorption-desorption hysteresis. We show that the exponent of the permeability-saturation relationship for relative permeability to water is related to the breadth of the pore size distribution, with broader pore size distributions corresponding to larger exponents. Relative permeability to water in well-sorted sediments with narrow pore size distributions, such as Berea sandstone or Toyoura sand, follows percolation scaling with an exponent of 2. On the other hand, pore-size distributions determined from argon adsorption measurements we performed on clays from the Nankai Trough suggest that relative permeability to water in fine-grained intervals may be characterized by exponents as large as 10 as determined from critical path analysis. We also show that relative permeability to the gas phase follows percolation scaling with a quadratic dependence on gas saturation, but the threshold gas saturation for percolation changes with hydrate saturation, which is an important consideration in systems in which both hydrate and gas are present, such as during production from a hydrate reservoir. Our work shows how measurements of pore size distributions from 3-D imaging or gas adsorption may be used to determine relative permeabilities.

  6. Accurate Evaluation of Quantum Integrals

    NASA Technical Reports Server (NTRS)

    Galant, David C.; Goorvitch, D.

    1994-01-01

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

  7. Accurate quantum chemical calculations

    NASA Technical Reports Server (NTRS)

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

    1989-01-01

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

  8. NNLOPS accurate associated HW production

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  9. Accurate phase-shift velocimetry in rock.

    PubMed

    Shukla, Matsyendra Nath; Vallatos, Antoine; Phoenix, Vernon R; Holmes, William M

    2016-06-01

    Spatially resolved Pulsed Field Gradient (PFG) velocimetry techniques can provide precious information concerning flow through opaque systems, including rocks. This velocimetry data is used to enhance flow models in a wide range of systems, from oil behaviour in reservoir rocks to contaminant transport in aquifers. Phase-shift velocimetry is the fastest way to produce velocity maps but critical issues have been reported when studying flow through rocks and porous media, leading to inaccurate results. Combining PFG measurements for flow through Bentheimer sandstone with simulations, we demonstrate that asymmetries in the molecular displacement distributions within each voxel are the main source of phase-shift velocimetry errors. We show that when flow-related average molecular displacements are negligible compared to self-diffusion ones, symmetric displacement distributions can be obtained while phase measurement noise is minimised. We elaborate a complete method for the production of accurate phase-shift velocimetry maps in rocks and low porosity media and demonstrate its validity for a range of flow rates. This development of accurate phase-shift velocimetry now enables more rapid and accurate velocity analysis, potentially helping to inform both industrial applications and theoretical models. PMID:27111139

  10. Accurate phase-shift velocimetry in rock

    NASA Astrophysics Data System (ADS)

    Shukla, Matsyendra Nath; Vallatos, Antoine; Phoenix, Vernon R.; Holmes, William M.

    2016-06-01

    Spatially resolved Pulsed Field Gradient (PFG) velocimetry techniques can provide precious information concerning flow through opaque systems, including rocks. This velocimetry data is used to enhance flow models in a wide range of systems, from oil behaviour in reservoir rocks to contaminant transport in aquifers. Phase-shift velocimetry is the fastest way to produce velocity maps but critical issues have been reported when studying flow through rocks and porous media, leading to inaccurate results. Combining PFG measurements for flow through Bentheimer sandstone with simulations, we demonstrate that asymmetries in the molecular displacement distributions within each voxel are the main source of phase-shift velocimetry errors. We show that when flow-related average molecular displacements are negligible compared to self-diffusion ones, symmetric displacement distributions can be obtained while phase measurement noise is minimised. We elaborate a complete method for the production of accurate phase-shift velocimetry maps in rocks and low porosity media and demonstrate its validity for a range of flow rates. This development of accurate phase-shift velocimetry now enables more rapid and accurate velocity analysis, potentially helping to inform both industrial applications and theoretical models.

  11. Solubility of Fullerenes in Fatty Acids Esters: A New Way to Deliver In Vivo Fullerenes. Theoretical Calculations and Experimental Results

    NASA Astrophysics Data System (ADS)

    Cataldo, Franco

    The biological effects of fullerenes and, in particular, of C60 have been recognized since long time. One of the problems which hindered the application of fullerenes in medicinal chemistry regards their insolubility in water and water-based fluids. In the present chapter it is reported that C60 and C70 fullerenes are soluble in vegetable oils, in general, in esters of fatty acids and in free fatty acids. These results pave the way in the utilization of vegetable oils as vehicles in the delivery of fullerenes for both topical applications and internal use (e.g., intramuscular injection).

  12. Theoretical Issues

    SciTech Connect

    Marc Vanderhaeghen

    2007-04-01

    The theoretical issues in the interpretation of the precision measurements of the nucleon-to-Delta transition by means of electromagnetic probes are highlighted. The results of these measurements are confronted with the state-of-the-art calculations based on chiral effective-field theories (EFT), lattice QCD, large-Nc relations, perturbative QCD, and QCD-inspired models. The link of the nucleon-to-Delta form factors to generalized parton distributions (GPDs) is also discussed.

  13. Investigation on the Dynamic Performance of the Tripod-Ball Sliding Joint with Clearance in a CRANK-SLIDER Mechanism. Part 1. Theoretical and Experimental Results

    NASA Astrophysics Data System (ADS)

    JIA, X.; JIN, D.; JI, L.; ZHANG, J.

    2002-05-01

    Clearance is inevitable in the kinematic joints of mechanisms. In this paper, the dynamic behavior of a crank-slider mechanism with clearance in its tripod-ball sliding joint is investigated theoretically and experimentally. The mathematical model of this new-type of joint is established, and the new concepts of basal system and active system are put forward. Based on the mode-change criterion established in this paper, the consistent equations of motion in full-scale are derived by using Kane method. The experimental rig was set up to measure the effects of the clearance on the dynamic response. The dynamic responses including additional motion, input torque and acceleration have been obtained, and the effects of the clearance size and driving speed have also been investigated by both analytical and experimental means. Corresponding experimental studies verify the theoretical results satisfactorily.

  14. Gas phase dicyanoacetylene (C4N2) on Titan: New experimental and theoretical spectroscopy results applied to Cassini CIRS data

    NASA Astrophysics Data System (ADS)

    Jolly, A.; Cottini, V.; Fayt, A.; Manceron, L.; Kwabia-Tchana, F.; Benilan, Y.; Guillemin, J.-C.; Nixon, C.; Irwin, P.

    2015-03-01

    Dicyanoacetylene has not been observed so far in the gas phase in Titan's atmosphere but this molecule is still on the list of the detected species, on the basis of the correspondence between a solid phase feature measured at 478 cm-1 in the laboratory and a spectral feature observed by Voyager. In this work, the infrared spectrum of gaseous C4N2 has been investigated to improve our knowledge of the band intensities and the line parameters for this molecule. Results of previously investigated bands have been revised and the intensity of the ν9 band at 107 cm-1, measured for the first time, was found to be the strongest absorption in the whole infrared domain. We have also improved the analysis of the complex rotational and hot band structure of C4N2 in order to obtain the first line lists for both bending modes ν8 and ν9. Using our radiative transfer code including the new line list of the strong ν9 band, we have searched for the signature of C4N2 at 107 cm-1 in the atmosphere of Titan utilizing Titan CIRS far infrared spectra. Despite averaging a large number of CIRS spectra at northern latitudes during the very favorable Titan winter, no gaseous C4N2 could be detected. At the 1-σ level we obtain an abundance upper limit of 5.3 × 10-10 for the limb average which is lower than or comparable to previously inferred values. As a consequence, the absence or very low amount of gaseous C4N2 makes quite puzzling its presence in the solid phase with an abundance compatible with the observed spectral feature at 478 cm-1.

  15. Single photon simultaneous K-shell ionization and K-shell excitation. I. Theoretical model applied to the interpretation of experimental results on H{sub 2}O

    SciTech Connect

    Carniato, S. Selles, P.; Andric, L.; Palaudoux, J.; Penent, F.; Lablanquie, P.; Žitnik, M.; Bučar, K.; Nakano, M.; Hikosaka, Y.; Ito, K.

    2015-01-07

    We present in detail a theoretical model that provides absolute cross sections for simultaneous core-ionization core-excitation (K{sup −2}V ) and compare its predictions with experimental results obtained on the water molecule after photoionization by synchrotron radiation. Two resonances of different symmetries are assigned in the main K{sup −2}V peak and comparable contributions from monopolar (direct shake-up) and dipolar (conjugate shake-up) core-valence excitations are identified. The main peak is observed with a much greater width than the total experimental resolution. This broadening is the signature of nuclear dynamics.

  16. Accurate theoretical and experimental characterization of optical grating coupler.

    PubMed

    Fesharaki, Faezeh; Hossain, Nadir; Vigne, Sebastien; Chaker, Mohamed; Wu, Ke

    2016-09-01

    Periodic structures, acting as reflectors, filters, and couplers, are a fundamental building block section in many optical devices. In this paper, a three-dimensional simulation of a grating coupler, a well-known periodic structure, is conducted. Guided waves and leakage characteristics of an out-of-plane grating coupler are studied in detail, and its coupling efficiency is examined. Furthermore, a numerical calibration analysis is applied through a commercial software package on the basis of a full-wave finite-element method to calculate the complex propagation constant of the structure and to evaluate the radiation pattern. For experimental evaluation, an optimized grating coupler is fabricated using electron-beam lithography technique and plasma etching. An excellent agreement between simulations and measurements is observed, thereby validating the demonstrated method. PMID:27607706

  17. Theoretical and experimental results for 1550-nm light scattering in clouds and their predictions for pulse broadening effects on high-throughput optical communications

    NASA Astrophysics Data System (ADS)

    Martin, Graham J.; Christian, William R.; Mansell, John E.; Ma, Jian; Winker, Bruce K.

    2009-05-01

    We present theoretical and experimental results for the expected impact on high-throughput optical communication systems of pulse broadening effects from scattered light propagating through water-based clouds. Existing analytical models are compared with experimental results. A preferred Monte Carlo model is developed and validated from field measurements of off-axis scattering through clouds, using a low-power continuous wave laser source at 1550 nm wavelength. This model is used in the time domain to examine the effects of pulse broadening for Gigabit and higher systems with practical apertures and fields of view. Results indicate that, for most current scenarios, pulse stretching may not cause significant inter-symbol interference.

  18. Theoretical Mathematics

    NASA Astrophysics Data System (ADS)

    Stöltzner, Michael

    Answering to the double-faced influence of string theory on mathematical practice and rigour, the mathematical physicists Arthur Jaffe and Frank Quinn have contemplated the idea that there exists a `theoretical' mathematics (alongside `theoretical' physics) whose basic structures and results still require independent corroboration by mathematical proof. In this paper, I shall take the Jaffe-Quinn debate mainly as a problem of mathematical ontology and analyse it against the backdrop of two philosophical views that are appreciative towards informal mathematical development and conjectural results: Lakatos's methodology of proofs and refutations and John von Neumann's opportunistic reading of Hilbert's axiomatic method. The comparison of both approaches shows that mitigating Lakatos's falsificationism makes his insights about mathematical quasi-ontology more relevant to 20th century mathematics in which new structures are introduced by axiomatisation and not necessarily motivated by informal ancestors. The final section discusses the consequences of string theorists' claim to finality for the theory's mathematical make-up. I argue that ontological reductionism as advocated by particle physicists and the quest for mathematically deeper axioms do not necessarily lead to identical results.

  19. Grading More Accurately

    ERIC Educational Resources Information Center

    Rom, Mark Carl

    2011-01-01

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

  20. A theoretical model and the experimental results for the concentration transients of CO2, H2, and He in the volcanic gases

    NASA Astrophysics Data System (ADS)

    Di Martino, Roberto M. R.; Camarda, Marco; Gurrieri, Sergio; Valenza, Mariano

    2015-04-01

    The thorough understanding of the gas transport in porous media is of considerable interest in several environmental issues, such as the transport of contaminants, nutrient substances or moisture, and to applications in subsurface repository of nuclear wastes. In volcanology, the gas transport process affects the compositions of both the soils and the fumaroles gases, that are the proxy of the magmatic activity. Herein we study the transients of the chemical composition of the soil and fumaroles gases through the formulation of a theoretical model, and the gas flux experiments carried out in the laboratory. The theoretical model accounts for the gas releases in volcanic areas, and investigates the effects of the gas flux processes, the transport parameters in the soils, and the depth of the gas reservoir on the composition of the gas emissions. The model takes into account the process of the mass transfer triggered by the changes of the flux parameters in the system, and describes the time-dependent evolution of the composition of the soil gases as the result of the pristine gas mixture, the diffusivity of the chemicals, and the thickness of the medium. The approximate solution of the flux problem provides the retention time of the ith component of the gas mixture in the porous medium as function of the thickness of the soil, the advective flux rate, and the diffusivity of the chemicals. Carbon dioxide (CO2), hydrogen (H2), and helium (He) were used in a laboratory-scaled flux simulator with the purpose of investigating the evolution of the composition profile in a porous medium of constant thickness. The comparison of the theoretical computations with the experimental results provides the evaluation of the compositional range of validity of the model. Furthermore, the results of this study indicate that the measurement of both the delays between the transients in the concentration of different components, and the gas flux provides an evaluation of the depth of the

  1. Theoretical approaches to metal chemistry

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W.; Langhoff, Stephen R.; Partridge, Harry; Halicioglu, Timur; Taylor, Peter R.

    1987-01-01

    Theoretical calculations on metals ranging from very accurate ab initio studies of diatomic and triatomic systems to model studies of larger clusters are presented. Recent improvements in the representation of one-particle and n-particle spaces have made possible the prediction that Al2 has a 3Pi(u) ground state, even though the 3Sigma(-)g state lies within 200/cm. Results suggest that cluster geometry varies dramatically with cluster size, and that rather large clusters are required before the bulk structure becomes optimal. Al cluster studies show that three-body terms are needed for quantitative agreement with ab initio calculations.

  2. Theoretical geology

    NASA Astrophysics Data System (ADS)

    Mikeš, Daniel

    2010-05-01

    Theoretical geology Present day geology is mostly empirical of nature. I claim that geology is by nature complex and that the empirical approach is bound to fail. Let's consider the input to be the set of ambient conditions and the output to be the sedimentary rock record. I claim that the output can only be deduced from the input if the relation from input to output be known. The fundamental question is therefore the following: Can one predict the output from the input or can one predict the behaviour of a sedimentary system? If one can, than the empirical/deductive method has changes, if one can't than that method is bound to fail. The fundamental problem to solve is therefore the following: How to predict the behaviour of a sedimentary system? It is interesting to observe that this question is never asked and many a study is conducted by the empirical/deductive method; it seems that the empirical method has been accepted as being appropriate without question. It is, however, easy to argument that a sedimentary system is by nature complex and that several input parameters vary at the same time and that they can create similar output in the rock record. It follows trivially from these first principles that in such a case the deductive solution cannot be unique. At the same time several geological methods depart precisely from the assumption, that one particular variable is the dictator/driver and that the others are constant, even though the data do not support such an assumption. The method of "sequence stratigraphy" is a typical example of such a dogma. It can be easily argued that all the interpretation resulting from a method that is built on uncertain or wrong assumptions is erroneous. Still, this method has survived for many years, nonwithstanding all the critics it has received. This is just one example of the present day geological world and is not unique. Even the alternative methods criticising sequence stratigraphy actually depart from the same

  3. Theoretical prediction of thick wing and pylon-fuselage-fanpod-nacelle aerodynamic characteristics at subcritical speeds. Part 1: Theory and results

    NASA Technical Reports Server (NTRS)

    Tulinius, J. R.

    1974-01-01

    The theoretical development and the comparison of results with data of a thick wing and pylon-fuselage-fanpod-nacelle analysis are presented. The analysis utilizes potential flow theory to compute the surface velocities and pressures, section lift and center of pressure, and the total configuration lift, moment, and vortex drag. The skin friction drag is also estimated in the analysis. The perturbation velocities induced by the wing and pylon, fuselage and fanpod, and nacelle are represented by source and vortex lattices, quadrilateral vortices, and source frustums, respectively. The strengths of these singularities are solved for simultaneously including all interference effects. The wing and pylon planforms, twists, cambers, and thickness distributions, and the fuselage and fanpod geometries can be arbitrary in shape, provided the surface gradients are smooth. The flow through nacelle is assumed to be axisymmetric. An axisymmetric center engine hub can also be included. The pylon and nacelle can be attached to the wing, fuselage, or fanpod.

  4. Accurate monotone cubic interpolation

    NASA Technical Reports Server (NTRS)

    Huynh, Hung T.

    1991-01-01

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

  5. Theoretical basal Ca II and Mg II fluxes for late-type stars: results from acoustic wave spectra with time-dependent ionization and multilevel radiation treatments

    NASA Astrophysics Data System (ADS)

    Fawzy, Diaa E.

    2015-08-01

    Computations of chromospheric models and the resulting spectral line emission fluxes are presented for late-type stars exhibiting very low level of chromospheric activity, referred to as a basal flux stars or low activity stars. The computations are self-consistent, and consider the entire acoustic wave energy spectra generated in the stellar convection zones. We consider multilevel atomic models, take into account departures from local thermodynamic equilibrium and also consider the time-dependent ionization processes of hydrogen. We employ the new finding of the mixing-length parameter α = 1.8. The Ca II H+K and Mg II h+k line fluxes are computed assuming pseudo-partial redistribution. The results show the importance of time-dependent ionization in modelling the middle and high chromospheres. Models without considering time-dependent ionization overestimate the emitted Ca II fluxes by factors between 1.1 and 5.6 for F8V and M0V stars, respectively, while factors between 1.8 for G0V and 17.4 for M0V stars have been obtained for the Mg II fluxes. The theoretically computed basal fluxes in Ca II and Mg II, respectively, follow simple linear formulae depending on the effective temperature log Teff. The obtained results for Ca II fluxes show reasonable agreement with observations.

  6. Calibration Techniques for Accurate Measurements by Underwater Camera Systems.

    PubMed

    Shortis, Mark

    2015-01-01

    Calibration of a camera system is essential to ensure that image measurements result in accurate estimates of locations and dimensions within the object space. In the underwater environment, the calibration must implicitly or explicitly model and compensate for the refractive effects of waterproof housings and the water medium. This paper reviews the different approaches to the calibration of underwater camera systems in theoretical and practical terms. The accuracy, reliability, validation and stability of underwater camera system calibration are also discussed. Samples of results from published reports are provided to demonstrate the range of possible accuracies for the measurements produced by underwater camera systems. PMID:26690172

  7. Accurate method of modeling cluster scaling relations in modified gravity

    NASA Astrophysics Data System (ADS)

    He, Jian-hua; Li, Baojiu

    2016-06-01

    We propose a new method to model cluster scaling relations in modified gravity. Using a suite of nonradiative hydrodynamical simulations, we show that the scaling relations of accumulated gas quantities, such as the Sunyaev-Zel'dovich effect (Compton-y parameter) and the x-ray Compton-y parameter, can be accurately predicted using the known results in the Λ CDM model with a precision of ˜3 % . This method provides a reliable way to analyze the gas physics in modified gravity using the less demanding and much more efficient pure cold dark matter simulations. Our results therefore have important theoretical and practical implications in constraining gravity using cluster surveys.

  8. Calibration Techniques for Accurate Measurements by Underwater Camera Systems

    PubMed Central

    Shortis, Mark

    2015-01-01

    Calibration of a camera system is essential to ensure that image measurements result in accurate estimates of locations and dimensions within the object space. In the underwater environment, the calibration must implicitly or explicitly model and compensate for the refractive effects of waterproof housings and the water medium. This paper reviews the different approaches to the calibration of underwater camera systems in theoretical and practical terms. The accuracy, reliability, validation and stability of underwater camera system calibration are also discussed. Samples of results from published reports are provided to demonstrate the range of possible accuracies for the measurements produced by underwater camera systems. PMID:26690172

  9. Digital correction of magnification in pelvic x rays for preoperative planning of hip joint replacements: Theoretical development and clinical results of a new protocol

    SciTech Connect

    The, B.; Diercks, R.L.; Stewart, R.E.; Ooijen, P.M.A. van; Horn, J.R. van

    2005-08-15

    The introduction of digital radiological facilities leads to the necessity of digital preoperative planning, which is an essential part of joint replacement surgery. To avoid errors in the preparation and execution of hip surgery, reliable correction of the magnification of the projected hip is a prerequisite. So far, no validated method exists to accomplish this. We present validated geometrical models of the x-ray projection of spheres, relevant for the calibration procedure to correct for the radiographic magnification. With help of these models a new calibration protocol was developed. The validity and precision of this procedure was determined in clinical practice. Magnification factors could be predicted with a maximal margin of error of 1.5%. The new calibration protocol is valid and reliable. The clinical tests revealed that correction of magnification has a 95% margin of error of -3% to +3%. Future research might clarify if a strict calibration protocol, as presented in this study, results in more accurate preoperative planning of hip joint replacements.

  10. Accurate measurement of time

    NASA Astrophysics Data System (ADS)

    Itano, Wayne M.; Ramsey, Norman F.

    1993-07-01

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

  11. A study of cloud-generated radiative heating and its generation of available potential energy. I - Theoretical background. II - Results for a climatological zonal mean January

    NASA Technical Reports Server (NTRS)

    Stuhlmann, R.; Smith, G. L.

    1988-01-01

    The effect of radiative heating and cooling by clouds on the available potential energy (APE) is theoretically discussed. It is shown that the cloud radiative contribution to the generation of APE is determined by the net cloud radiative heating and the efficiency factor, which is a function of the temperature distribution of the atmosphere. Results are presented for low and middle cloud effects for three atmospheric layers. Cloud radiative heating is found to be a single function of cloud optical thickness for all classes designed in terms of cloud top heights and optical thickness. Low clouds at low latitudes destroy APE an midclouds generate APE. A concept is developed to relate the cloud radiative heating to cloud heights and optical depths. Cloud-generated radiative heating is computed for January zonal mean conditions for low and midclouds. For both cases, the strongest influence is found in the low troposphere, with marked differences in signs and magnitudes. At extratropical latitudes, both cloud classes generate net radiative cooling. In the tropics, the effect of low cloud changes from net cooling to the net heating as the optical thickness increases, and midclouds cause net heating. A mechanism is described whereby this dependence produces a strong positive feedback effect on the development of SST anomalies in the tropical oceans.

  12. Excitation functions of proton induced reactions on natOs up to 65 MeV: Experiments and comparison with results from theoretical codes

    NASA Astrophysics Data System (ADS)

    Hermanne, A.; Adam Rebeles, R.; Tárkányi, F.; Takács, S.

    2015-02-01

    Activation of thin natOs targets, electrodeposited on Ni backings, was investigated for the first time in stacked foil irradiations with 65 MeV and 34 MeV proton beams. Assessments of the produced radionuclides by high resolution gamma-ray spectroscopy yielded excitation functions for formation of 184, 185, 186m,m+g, 187m+g, 188m+g, 189m2+m1+g, 190m2,m1+g, 192m1+gIr and 185cum, 191m+gOs, 183m+gRe. Where available comparisons with the reaction cross sections obtained in 2 earlier studies on enriched 192Os were made. Reduced uncertainty on cross sections is obtained by simultaneous remeasurement of the 27Al(p,x)22,24Na, natNi(p,x)57Ni and natTi(p,x)48V monitor reactions over wide relevant energy ranges. Confirmation of monitoring took place by assessment of excitation functions of 61Cu, 56Ni, 55,56,57,58Co and 52Mn induced in the Ni backings and comparison with a recent compilation for most of these radionuclides. Contributing reactions and overall cross sections are discussed and were evaluated in comparison with the results of the theoretical code TALYS 1.6 (values from the on-line library TENDL-2013).

  13. Detection and accurate localization of harmonic chipless tags

    NASA Astrophysics Data System (ADS)

    Dardari, Davide

    2015-12-01

    We investigate the detection and localization properties of harmonic tags working at microwave frequencies. A two-tone interrogation signal and a dedicated signal processing scheme at the receiver are proposed to eliminate phase ambiguities caused by the short signal wavelength and to provide accurate distance/position estimation even in the presence of clutter and multipath. The theoretical limits on tag detection and localization accuracy are investigated starting from a concise characterization of harmonic backscattered signals. Numerical results show that accuracies in the order of centimeters are feasible within an operational range of a few meters in the RFID UHF band.

  14. Results.

    ERIC Educational Resources Information Center

    Zemsky, Robert; Shaman, Susan; Shapiro, Daniel B.

    2001-01-01

    Describes the Collegiate Results Instrument (CRI), which measures a range of collegiate outcomes for alumni 6 years after graduation. The CRI was designed to target alumni from institutions across market segments and assess their values, abilities, work skills, occupations, and pursuit of lifelong learning. (EV)

  15. Theoretical geodesy

    NASA Astrophysics Data System (ADS)

    Borkowski, Andrzej; Kosek, Wiesław

    2015-12-01

    The paper presents a summary of research activities concerning theoretical geodesy performed in Poland in the period of 2011-2014. It contains the results of research on new methods of the parameter estimation, a study on robustness properties of the M-estimation, control network and deformation analysis, and geodetic time series analysis. The main achievements in the geodetic parameter estimation involve a new model of the M-estimation with probabilistic models of geodetic observations, a new Shift-Msplit estimation, which allows to estimate a vector of parameter differences and the Shift-Msplit(+) that is a generalisation of Shift-Msplit estimation if the design matrix A of a functional model has not a full column rank. The new algorithms of the coordinates conversion between the Cartesian and geodetic coordinates, both on the rotational and triaxial ellipsoid can be mentioned as a highlights of the research of the last four years. New parameter estimation models developed have been adopted and successfully applied to the control network and deformation analysis. New algorithms based on the wavelet, Fourier and Hilbert transforms were applied to find time-frequency characteristics of geodetic and geophysical time series as well as time-frequency relations between them. Statistical properties of these time series are also presented using different statistical tests as well as 2nd, 3rd and 4th moments about the mean. The new forecasts methods are presented which enable prediction of the considered time series in different frequency bands.

  16. Accurate adiabatic correction in the hydrogen molecule

    SciTech Connect

    Pachucki, Krzysztof; Komasa, Jacek

    2014-12-14

    A new formalism for the accurate treatment of adiabatic effects in the hydrogen molecule is presented, in which the electronic wave function is expanded in the James-Coolidge basis functions. Systematic increase in the size of the basis set permits estimation of the accuracy. Numerical results for the adiabatic correction to the Born-Oppenheimer interaction energy reveal a relative precision of 10{sup −12} at an arbitrary internuclear distance. Such calculations have been performed for 88 internuclear distances in the range of 0 < R ⩽ 12 bohrs to construct the adiabatic correction potential and to solve the nuclear Schrödinger equation. Finally, the adiabatic correction to the dissociation energies of all rovibrational levels in H{sub 2}, HD, HT, D{sub 2}, DT, and T{sub 2} has been determined. For the ground state of H{sub 2} the estimated precision is 3 × 10{sup −7} cm{sup −1}, which is almost three orders of magnitude higher than that of the best previous result. The achieved accuracy removes the adiabatic contribution from the overall error budget of the present day theoretical predictions for the rovibrational levels.

  17. Accurate adiabatic correction in the hydrogen molecule

    NASA Astrophysics Data System (ADS)

    Pachucki, Krzysztof; Komasa, Jacek

    2014-12-01

    A new formalism for the accurate treatment of adiabatic effects in the hydrogen molecule is presented, in which the electronic wave function is expanded in the James-Coolidge basis functions. Systematic increase in the size of the basis set permits estimation of the accuracy. Numerical results for the adiabatic correction to the Born-Oppenheimer interaction energy reveal a relative precision of 10-12 at an arbitrary internuclear distance. Such calculations have been performed for 88 internuclear distances in the range of 0 < R ⩽ 12 bohrs to construct the adiabatic correction potential and to solve the nuclear Schrödinger equation. Finally, the adiabatic correction to the dissociation energies of all rovibrational levels in H2, HD, HT, D2, DT, and T2 has been determined. For the ground state of H2 the estimated precision is 3 × 10-7 cm-1, which is almost three orders of magnitude higher than that of the best previous result. The achieved accuracy removes the adiabatic contribution from the overall error budget of the present day theoretical predictions for the rovibrational levels.

  18. Comparison of Experimental and Theoretical Zero-Lift Wave-Drag Results for Various Wing-Body-Tail Combinations at Mach Numbers up to 1.9

    NASA Technical Reports Server (NTRS)

    Petersen, R. B.

    1957-01-01

    Comparisons are made of experimental and theoretical zero-lift wave drag for several nose shapes, wing-body combinations, and models of current airplanes at Mach numbers up to 1.0. The experimental data were obtained from tests in the Ames 6- by6-foot supersonic wind tunnel and at the NACA Wallops Island facility. The theoretical drag was found by use of linear theory utilizing model area distributions. The agreement between theoretical and experimental zero-lift wave-drag coefficients was generally very good, especially for a fuselage or for fuselage-wing combinations that were vertically symmetrical. For other models that had rapid changes in body shape and/or were not vertically symmetrical, the agreement of theory with experiment ranged from fair to poor, depending on the severity of the change in shape.

  19. First attempts at an elucidation of the interface structure resulting from the interaction between methacrylonitrile and a platinum anode: an experimental and theoretical (ab initio) study

    NASA Astrophysics Data System (ADS)

    Bureau, Christophe; Deniau, Guy; Valin, Françoise; Guittet, Marie-Joseph; Lécayon, Gérard; Delhalle, Joseph

    1996-06-01

    The aim of the present paper is to contribute to the elucidation of the molecular structures obtained on a platinum surface as this surface is submitted to an anodic potential (with respect to a silver reference electrode) when dipped into pure 2-methyl 2-propenenitrile (methacrylonitrile). Modified surfaces are examined using X- and UV-photoelectron spectroscopies (UPS and XPS). The results evidence the formation of an ultra-thin (20-40 Å) grafted oligomer film, which is not classical polymethacrylonitrile (PMAN), as obtained through a radical or anionic mechanism: spectral characteristics argue in the sense of a cationic polymerization of methacrylonitrile through its nitrile groups, as evidenced by a lowering of the gap as well as by the UPS and XPS (N 1s region) spectra. Molecular models of the reactants and reaction intermediates are proposed for the cationic polymerization of methacrylonitrile, and show that this polymerization is about as feasible as that of acetonitrile, at least on kinetic control grounds. Two different mechanisms are nonetheless possible, leading either to a quasi conjugated poly-imine type -(N  C) n-, or to a poly-cumulene type -(N  C  C) n- network. Theoretical consierations on reactants properties lead us to select the poly-imine way as the most plausible. Along with literature data concerning chemisorbed nitriles on platinum surfaces, a molecular model of the final state of the poly-imine reaction is then designed, comprising a three atom cluster to render the grafting site, and a dimer to render the grafted structure. A full geometry optimization is performed on the organic moiety at the Hartree-Fock (ab initio) level of theory, and a rough evaluation of the spectral footprint of the interface bond in the N 1s region is performed on the basis of Koopmans theorem with calibration on the bulk polymer peak. A preliminary 2.7 eV downward shift is predicted for N 1s interface nitrogens with respect to the polymer peak, which can

  20. Accurate paleointensities - the multi-method approach

    NASA Astrophysics Data System (ADS)

    de Groot, Lennart

    2016-04-01

    The accuracy of models describing rapid changes in the geomagnetic field over the past millennia critically depends on the availability of reliable paleointensity estimates. Over the past decade methods to derive paleointensities from lavas (the only recorder of the geomagnetic field that is available all over the globe and through geologic times) have seen significant improvements and various alternative techniques were proposed. The 'classical' Thellier-style approach was optimized and selection criteria were defined in the 'Standard Paleointensity Definitions' (Paterson et al, 2014). The Multispecimen approach was validated and the importance of additional tests and criteria to assess Multispecimen results must be emphasized. Recently, a non-heating, relative paleointensity technique was proposed -the pseudo-Thellier protocol- which shows great potential in both accuracy and efficiency, but currently lacks a solid theoretical underpinning. Here I present work using all three of the aforementioned paleointensity methods on suites of young lavas taken from the volcanic islands of Hawaii, La Palma, Gran Canaria, Tenerife, and Terceira. Many of the sampled cooling units are <100 years old, the actual field strength at the time of cooling is therefore reasonably well known. Rather intuitively, flows that produce coherent results from two or more different paleointensity methods yield the most accurate estimates of the paleofield. Furthermore, the results for some flows pass the selection criteria for one method, but fail in other techniques. Scrutinizing and combing all acceptable results yielded reliable paleointensity estimates for 60-70% of all sampled cooling units - an exceptionally high success rate. This 'multi-method paleointensity approach' therefore has high potential to provide the much-needed paleointensities to improve geomagnetic field models for the Holocene.

  1. One-dimensional model for propagation of a pressure wave in a model of the human arterial network: comparison of theoretical and experimental results.

    PubMed

    Saito, Masashi; Ikenaga, Yuki; Matsukawa, Mami; Watanabe, Yoshiaki; Asada, Takaaki; Lagrée, Pierre-Yves

    2011-12-01

    Pulse wave evaluation is an effective method for arteriosclerosis screening. In a previous study, we verified that pulse waveforms change markedly due to arterial stiffness. However, a pulse wave consists of two components, the incident wave and multireflected waves. Clarification of the complicated propagation of these waves is necessary to gain an understanding of the nature of pulse waves in vivo. In this study, we built a one-dimensional theoretical model of a pressure wave propagating in a flexible tube. To evaluate the applicability of the model, we compared theoretical estimations with measured data obtained from basic tube models and a simple arterial model. We constructed different viscoelastic tube set-ups: two straight tubes; one tube connected to two tubes of different elasticity; a single bifurcation tube; and a simple arterial network with four bifurcations. Soft polyurethane tubes were used and the configuration was based on a realistic human arterial network. The tensile modulus of the material was similar to the elasticity of arteries. A pulsatile flow with ejection time 0.3 s was applied using a controlled pump. Inner pressure waves and flow velocity were then measured using a pressure sensor and an ultrasonic diagnostic system. We formulated a 1D model derived from the Navier-Stokes equations and a continuity equation to characterize pressure propagation in flexible tubes. The theoretical model includes nonlinearity and attenuation terms due to the tube wall, and flow viscosity derived from a steady Hagen-Poiseuille profile. Under the same configuration as for experiments, the governing equations were computed using the MacCormack scheme. The theoretical pressure waves for each case showed a good fit to the experimental waves. The square sum of residuals (difference between theoretical and experimental wave-forms) for each case was <10.0%. A possible explanation for the increase in the square sum of residuals is the approximation error for flow

  2. Accurate thermoelastic tensor and acoustic velocities of NaCl

    NASA Astrophysics Data System (ADS)

    Marcondes, Michel L.; Shukla, Gaurav; da Silveira, Pedro; Wentzcovitch, Renata M.

    2015-12-01

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

  3. Accurate thermoelastic tensor and acoustic velocities of NaCl

    SciTech Connect

    Marcondes, Michel L.; Shukla, Gaurav; Silveira, Pedro da; Wentzcovitch, Renata M.

    2015-12-15

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

  4. Accurate LC Peak Boundary Detection for 16O/18O Labeled LC-MS Data

    PubMed Central

    Cui, Jian; Petritis, Konstantinos; Tegeler, Tony; Petritis, Brianne; Ma, Xuepo; Jin, Yufang; Gao, Shou-Jiang (SJ); Zhang, Jianqiu (Michelle)

    2013-01-01

    In liquid chromatography-mass spectrometry (LC-MS), parts of LC peaks are often corrupted by their co-eluting peptides, which results in increased quantification variance. In this paper, we propose to apply accurate LC peak boundary detection to remove the corrupted part of LC peaks. Accurate LC peak boundary detection is achieved by checking the consistency of intensity patterns within peptide elution time ranges. In addition, we remove peptides with erroneous mass assignment through model fitness check, which compares observed intensity patterns to theoretically constructed ones. The proposed algorithm can significantly improve the accuracy and precision of peptide ratio measurements. PMID:24115998

  5. Accurate Cross Sections for Microanalysis

    PubMed Central

    Rez, Peter

    2002-01-01

    To calculate the intensity of x-ray emission in electron beam microanalysis requires a knowledge of the energy distribution of the electrons in the solid, the energy variation of the ionization cross section of the relevant subshell, the fraction of ionizations events producing x rays of interest and the absorption coefficient of the x rays on the path to the detector. The theoretical predictions and experimental data available for ionization cross sections are limited mainly to K shells of a few elements. Results of systematic plane wave Born approximation calculations with exchange for K, L, and M shell ionization cross sections over the range of electron energies used in microanalysis are presented. Comparisons are made with experimental measurement for selected K shells and it is shown that the plane wave theory is not appropriate for overvoltages less than 2.5 V. PMID:27446747

  6. Accurate thickness measurement of graphene

    NASA Astrophysics Data System (ADS)

    Shearer, Cameron J.; Slattery, Ashley D.; Stapleton, Andrew J.; Shapter, Joseph G.; Gibson, Christopher T.

    2016-03-01

    Graphene has emerged as a material with a vast variety of applications. The electronic, optical and mechanical properties of graphene are strongly influenced by the number of layers present in a sample. As a result, the dimensional characterization of graphene films is crucial, especially with the continued development of new synthesis methods and applications. A number of techniques exist to determine the thickness of graphene films including optical contrast, Raman scattering and scanning probe microscopy techniques. Atomic force microscopy (AFM), in particular, is used extensively since it provides three-dimensional images that enable the measurement of the lateral dimensions of graphene films as well as the thickness, and by extension the number of layers present. However, in the literature AFM has proven to be inaccurate with a wide range of measured values for single layer graphene thickness reported (between 0.4 and 1.7 nm). This discrepancy has been attributed to tip-surface interactions, image feedback settings and surface chemistry. In this work, we use standard and carbon nanotube modified AFM probes and a relatively new AFM imaging mode known as PeakForce tapping mode to establish a protocol that will allow users to accurately determine the thickness of graphene films. In particular, the error in measuring the first layer is reduced from 0.1-1.3 nm to 0.1-0.3 nm. Furthermore, in the process we establish that the graphene-substrate adsorbate layer and imaging force, in particular the pressure the tip exerts on the surface, are crucial components in the accurate measurement of graphene using AFM. These findings can be applied to other 2D materials.

  7. Theoretical tools for semiconductors devices

    SciTech Connect

    Hagan, P.; Cox, R.; Randall, E.; Reyna, L.

    1996-10-01

    This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Future generations of Very Large Scale Integrated (VLSI) circuits require semiconducting devices that are much faster and smaller than current devices. Three-dimensional and transient effects are critical to the performance of these devices. Yet using Monte Carlo (MC) codes to perform time-dependent, three-dimensional simulations will not be feasible in the foreseeable future. Here we re-analyze the physics of semiconductors; use singular perturbation techniques to derive the reduced-dimensionality equations that accurately describe the semiconductor in the regimes corresponding to ultra-small ultra-fast devices; and validate the resulting theoretical models against MC simulations and experimental data. The objective of this project was to gain the capability of accurately simulating ultra-small ultra-fast devices in three spatial dimensions with the ultimate goal of transforming the design of advanced devices.

  8. Pion-photon transition form factor using light-cone sum rules: theoretical results, expectations, and a global-data fit

    NASA Astrophysics Data System (ADS)

    Bakulev, A. P.; Mikhailov, S. V.; Pimikov, A. V.; Stefanis, N. G.

    2011-10-01

    A global fit to the data from different collaborations (CELLO, CLEO, BaBar) on the pion-photon transition form factor is carried out using light-cone sum rules. The analysis includes the next-to-leading QCD radiative corrections and the twist-four contributions, while the main next-to-next-to-leading term and the twist-six contribution are taken into account in the form of theoretical uncertainties. We use the information extracted from the data to investigate the pivotal characteristics of the pion distribution amplitude. This is done by dividing the data into two sets: one containing all data up to 9 GeV 2, whereas the other incorporates also the high- Q tail of the BaBar data. We find that it is not possible to accommodate into the fit these BaBar data points with the same accuracy and conclude that it is difficult to explain these data in the standard scheme of OCD.

  9. A comparative study of experimental and theoretical results of conformations of oxovanadium(IV) complexes with 4-acyl pyrazolone ligands using DFT method.

    PubMed

    Parihar, Sanjay; Gupta, Sanjeev K; Jadeja, R N; Jha, Prafulla K

    2014-07-15

    The optimized structures and electronic properties of the oxovanadium(IV) complexes containing 4-acyl pyrazolone ligands were calculated using density functional theory. The total energies of both the complexes were calculated e.g. syn and anti conformation of complex 1 and complex 2 with and without solvent. The calculated total energy for syn conformation was -10.162 keV, while total energy for anti conformation was -10.155 keV. Similarly, the calculated total energy for complex 2 with solvent was obtained -10.793 keV, while total energy for complex 2 without solvent was -10.158 keV. The total energy calculation shows that syn conformation is more stable in complex 1, while complex 2 is more stable in twisted geometry with solvent. In order to investigate the electronic properties of ligands and complexes, quantum chemical parameters, such as the highest occupied molecular orbital energy (HOMO), the lowest unoccupied molecular orbital energy (LUMO), and energy gap were calculated. The theoretically calculated data of the complexes are in good agreement with the data obtained by the single-crystal X-ray diffraction analysis. PMID:24682060

  10. A comparative study of experimental and theoretical results of conformations of oxovanadium(IV) complexes with 4-acyl pyrazolone ligands using DFT method

    NASA Astrophysics Data System (ADS)

    Parihar, Sanjay; Gupta, Sanjeev K.; Jadeja, R. N.; Jha, Prafulla K.

    2014-07-01

    The optimized structures and electronic properties of the oxovanadium(IV) complexes containing 4-acyl pyrazolone ligands were calculated using density functional theory. The total energies of both the complexes were calculated e.g. syn and anti conformation of complex 1 and complex 2 with and without solvent. The calculated total energy for syn conformation was -10.162 keV, while total energy for anti conformation was -10.155 keV. Similarly, the calculated total energy for complex 2 with solvent was obtained -10.793 keV, while total energy for complex 2 without solvent was -10.158 keV. The total energy calculation shows that syn conformation is more stable in complex 1, while complex 2 is more stable in twisted geometry with solvent. In order to investigate the electronic properties of ligands and complexes, quantum chemical parameters, such as the highest occupied molecular orbital energy (HOMO), the lowest unoccupied molecular orbital energy (LUMO), and energy gap were calculated. The theoretically calculated data of the complexes are in good agreement with the data obtained by the single-crystal X-ray diffraction analysis.

  11. Accurate oscillator strengths for interstellar ultraviolet lines of Cl I

    NASA Technical Reports Server (NTRS)

    Schectman, R. M.; Federman, S. R.; Beideck, D. J.; Ellis, D. J.

    1993-01-01

    Analyses on the abundance of interstellar chlorine rely on accurate oscillator strengths for ultraviolet transitions. Beam-foil spectroscopy was used to obtain f-values for the astrophysically important lines of Cl I at 1088, 1097, and 1347 A. In addition, the line at 1363 A was studied. Our f-values for 1088, 1097 A represent the first laboratory measurements for these lines; the values are f(1088)=0.081 +/- 0.007 (1 sigma) and f(1097) = 0.0088 +/- 0.0013 (1 sigma). These results resolve the issue regarding the relative strengths for 1088, 1097 A in favor of those suggested by astronomical measurements. For the other lines, our results of f(1347) = 0.153 +/- 0.011 (1 sigma) and f(1363) = 0.055 +/- 0.004 (1 sigma) are the most precisely measured values available. The f-values are somewhat greater than previous experimental and theoretical determinations.

  12. How Accurately can we Calculate Thermal Systems?

    SciTech Connect

    Cullen, D; Blomquist, R N; Dean, C; Heinrichs, D; Kalugin, M A; Lee, M; Lee, Y; MacFarlan, R; Nagaya, Y; Trkov, A

    2004-04-20

    I would like to determine how accurately a variety of neutron transport code packages (code and cross section libraries) can calculate simple integral parameters, such as K{sub eff}, for systems that are sensitive to thermal neutron scattering. Since we will only consider theoretical systems, we cannot really determine absolute accuracy compared to any real system. Therefore rather than accuracy, it would be more precise to say that I would like to determine the spread in answers that we obtain from a variety of code packages. This spread should serve as an excellent indicator of how accurately we can really model and calculate such systems today. Hopefully, eventually this will lead to improvements in both our codes and the thermal scattering models that they use in the future. In order to accomplish this I propose a number of extremely simple systems that involve thermal neutron scattering that can be easily modeled and calculated by a variety of neutron transport codes. These are theoretical systems designed to emphasize the effects of thermal scattering, since that is what we are interested in studying. I have attempted to keep these systems very simple, and yet at the same time they include most, if not all, of the important thermal scattering effects encountered in a large, water-moderated, uranium fueled thermal system, i.e., our typical thermal reactors.

  13. How to accurately bypass damage

    PubMed Central

    Broyde, Suse; Patel, Dinshaw J.

    2016-01-01

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

  14. Feedback about more accurate versus less accurate trials: differential effects on self-confidence and activation.

    PubMed

    Badami, Rokhsareh; VaezMousavi, Mohammad; Wulf, Gabriele; Namazizadeh, Mahdi

    2012-06-01

    One purpose of the present study was to examine whether self-confidence or anxiety would be differentially affected byfeedback from more accurate rather than less accurate trials. The second purpose was to determine whether arousal variations (activation) would predict performance. On day 1, participants performed a golf putting task under one of two conditions: one group received feedback on the most accurate trials, whereas another group received feedback on the least accurate trials. On day 2, participants completed an anxiety questionnaire and performed a retention test. Shin conductance level, as a measure of arousal, was determined. The results indicated that feedback about more accurate trials resulted in more effective learning as well as increased self-confidence. Also, activation was a predictor of performance. PMID:22808705

  15. Results, Results, Results?

    ERIC Educational Resources Information Center

    Wallace, Dale

    2000-01-01

    Given the amount of time, energy, and money devoted to provincial achievement exams in Canada, it is disturbing that Alberta students and teachers feel so pressured and that the exams do not accurately reflect what students know. Research shows that intelligence has an (untested) emotional component. (MLH)

  16. Broadening, shifting, and line asymmetries in the 2<--0 band of CO and CO-N2: Experimental results and theoretical calculations

    NASA Astrophysics Data System (ADS)

    Predoi-Cross, Adriana; Bouanich, J. P.; Benner, D. Chris; May, A. D.; Drummond, J. R.

    2000-07-01

    We have measured the room temperature, widths, pressure shifts, and line asymmetry coefficients for many transitions of the first overtone band of CO and CO perturbed by N2. The broadening coefficients were obtained with an accuracy of about 1%. The pure CO profiles have been fitted by a Voigt profile while the CO-N2 spectral profiles have been fitted with a Lorentz and an empirical line shape model (HCv) that blends together a hard collision model and a speed-dependent Lorentz profile. In addition to the Voigt, Lorentz, and HCv models, we have added a dispersion profile to account for weak line mixing. The line broadening and shift coefficients are compared to semiclassical calculations employing a variety of intermolecular interactions. The line asymmetry results are compared to line mixing calculations based on the energy corrected sudden (ECS) model. The results indicate that effects other than line mixing also contribute to the measured line asymmetry.

  17. Recent theoretical results for 0νββ-decay including R0νECEC and 0νββM

    SciTech Connect

    Kotila, J.; Barea, J.; Iachello, F.

    2015-10-28

    The most recent (2015) results for 0νββ nuclear matrix elements in the interacting boson model (IBM-2) with light and heavy neutrino exchange, including R0νECEC, are given for all nuclei of interest from {sup 48}Ca to {sup 238}U. Predictions for half-lives and limits for average neutrino mass are also made. Possible additional scenarios, such as Majoron emission, is also discussed.

  18. Recent theoretical results for 0νββ-decay including R0νECEC and 0νββM

    NASA Astrophysics Data System (ADS)

    Kotila, J.; Barea, J.; Iachello, F.

    2015-10-01

    The most recent (2015) results for 0νββ nuclear matrix elements in the interacting boson model (IBM-2) with light and heavy neutrino exchange, including R0νECEC, are given for all nuclei of interest from 48Ca to 238U. Predictions for half-lives and limits for average neutrino mass are also made. Possible additional scenarios, such as Majoron emission, is also discussed.

  19. Comparison of cross sections from the quasi-classical trajectory method and the j(z)-conserving centrifugal sudden approximation with accurate quantum results for an atom-rigid nonlinear polyatomic collision

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.

    1993-01-01

    We report the results of a series of calculations of state-to-state integral cross sections for collisions between O and nonvibrating H2O in the gas phase on a model nonreactive potential energy surface. The dynamical methods used include converged quantum mechanical scattering calculations, the j(z) conserving centrifugal sudden (j(z)-CCS) approximation, and quasi-classical trajectory (QCT) calculations. We consider three total energies 0.001, 0.002, and 0.005 E(h) and the nine initial states with rotational angular momentum less than or equal to 2 (h/2 pi). The j(z)-CCS approximation gives good results, while the QCT method can be quite unreliable for transitions to specific rotational sublevels. However, the QCT cross sections summed over final sublevels and averaged over initial sublevels are in better agreement with the quantum results.

  20. An experimental investigation of gapwise periodicity and unsteady aerodynamic response in an oscillating cascade. 1: Experimental and theoretical results. [turbine blades

    NASA Technical Reports Server (NTRS)

    Carta, F. O.

    1982-01-01

    Tests were conducted on a linear cascade of airfoils oscillating in pitch to measure the unsteady pressure response on selected blades along the leading edge plane of the cascade, over the chord of the center blade, and on the sidewall in the plane of the leading edge. The pressure data were reduced to Fourier coefficient form for direct comparison, and were also processed to yield integrated loads and, particularly, the aerodynamic damping coefficient. Results from the unsteady Verdon/Caspar theory for cascaded blades with nonzero thickness and camber were compared with the experimental measurements. The three primary results are: (1) from the leading edge plane blade data, the cascade was judged to be periodic in unsteady flow over the range of parameters tested; (2) the interblade phase angle was found to be the single most important parameter affecting the stability of the oscillating cascade blades; and (3) the real blade theory and the experiment were in excellent agreement for the several cases chosen for comparison.

  1. Band gap bowing of binary alloys: Experimental results compared to theoretical tight-binding supercell calculations for CdxZn1-xSe

    NASA Astrophysics Data System (ADS)

    Mourad, Daniel; Czycholl, Gerd; Kruse, Carsten; Klembt, Sebastian; Retzlaff, Reiner; Hommel, Detlef; Gartner, Mariuca; Anastasescu, Mihai

    2010-10-01

    Compound semiconductor alloys of the type AxB1-xC find widespread applications as their electronic bulk band gap varies continuously with x , and therefore a tailoring of the energy gap is possible by variation in the concentration. We model the electronic properties of such semiconductor alloys by a multiband sp3 tight-binding model on a finite ensemble of supercells and determine the band gap of the alloy. This treatment allows for an intrinsic reproduction of band bowing effects as a function of the concentration x and is exact in the alloy-induced disorder. In the present paper, we concentrate on bulk CdxZn1-xSe as a well-defined model system and give a careful analysis on the proper choice of the basis set and supercell size, as well as on the necessary number of realizations. The results are compared to experimental results obtained from ellipsometric measurements of CdxZn1-xSe layers prepared by molecular beam epitaxy and photoluminescence measurements on catalytically grown CdxZn1-xSe nanowires reported in the literature.

  2. THERMAL SHOCK INDUCED BY A 24 GEV PROTON BEAM IN THE TEST WINDOWS OF THE MUON COLLIDER EXPERIMENT E951 - TEST RESULTS AND THEORETICAL PREDICTIONS.

    SciTech Connect

    SIMOS,N.; KIRK,H.; FINFROCK,C.; PRIGL,R.; BROWN,K.; KAHN,S.; LUDEWIG,H.; MCDONALDK.; CATES,M.; TSAI,J.; BESHEARS,D.; RIEMER,B.

    2001-11-11

    The need for intense muon beams for muon colliders and neutrino factories has lead to a concept of a high performance target station in which a 1-4 MW proton beam of 6-24 GeV impinges on a target inside a high field solenoid channel. While novel technical issues exist regarding the survivability of the target itself, the need to pass the tightly focused proton beam through beam windows poses additional concerns. In this paper, issues associated with the interaction of a proton beam with window structures designed for the muon targetry experiment E951 at BNL are explored. Specifically, a 24 GeV proton beam up to 16 x 10{sup 12} per pulse and a pulse length of approximately 100 ns is expected to be tightly focused (to 0.5 mm rms one sigma radius) on an experimental target. Such beam will induce very high thermal, quasi-static and shock stresses in the window structure that exceed the strength of most common materials. In this effort, a detailed assessment of the thermal/shock response of beam windows is attempted with a goal of identifying the best window material candidate. Further, experimental strain results and comparison with the predicted values are presented and discussed.

  3. Stability Analysis of a High-Speed Seal Test Rotor With Marginal and Extended Squeeze-Film Dampers: Theoretical and Experimental Results

    NASA Technical Reports Server (NTRS)

    Proctor, Margaret P.; Gunter, Edgar J.

    2007-01-01

    A case study of a high-speed seal test rotor shows how rotor dynamic analysis can be used to diagnose the source of high vibrations and evaluate a proposed remedy. Experimental results are compared with the synchronous and non-synchronous whirl response analysis of a double overhung, high-speed seal test rotor with ball bearings supported in 5.84- and 12.7-mm-long, un-centered squeeze-film oil dampers. Test performance with the original damper of length 5.84 mm was marginal. Non-synchronous whirling occurred at the overhung seal test disk and there was a high amplitude synchronous response near the drive spline above 32,000 rpm. Nonlinear synchronous unbalance and time transient whirl studies were conducted on the seal test rotor with the original and extended damper lengths. With the original damper design, the nonlinear synchronous response showed that unbalance could cause damper lockup at 33,000 rpm. Alford cross-coupling forces were also included at the overhung seal test disk for the whirl analysis. Sub-synchronous whirling at the seal test disk was observed in the nonlinear time transient analysis. With the extended damper length of 12.7 mm, the sub-synchronous motion was eliminated and the rotor unbalance response was acceptable to 45,000 rpm with moderate rotor unbalance. Seal test rotor orbits and vibration levels with the extended squeeze film dampers showed smooth operation to 40,444 rpm.

  4. Study of time reversibility/irreversibility of cardiovascular data: theoretical results and application to laser Doppler flowmetry and heart rate variability signals

    NASA Astrophysics Data System (ADS)

    Humeau-Heurtier, Anne; Mahé, Guillaume; Chapeau-Blondeau, François; Rousseau, David; Abraham, Pierre

    2012-07-01

    Time irreversibility can be qualitatively defined as the degree of a signal for temporal asymmetry. Recently, a time irreversibility characterization method based on entropies of positive and negative increments has been proposed for experimental signals and applied to heart rate variability (HRV) data (central cardiovascular system (CVS)). The results led to interesting information as a time asymmetry index was found different for young subjects and elderly people or heart disease patients. Nevertheless, similar analyses have not yet been conducted on laser Doppler flowmetry (LDF) signals (peripheral CVS). We first propose to further investigate the above-mentioned characterization method. Then, LDF signals, LDF signals reduced to samples acquired during ECG R peaks (LDF_RECG signals) and HRV recorded simultaneously in healthy subjects are processed. Entropies of positive and negative increments for LDF signals show a nonmonotonic pattern: oscillations—more or less pronounced, depending on subjects—are found with a period matching the one of cardiac activity. However, such oscillations are not found with LDF_RECG nor with HRV. Moreover, the asymmetry index for LDF is markedly different from the ones of LDF_RECG and HRV. The cardiac activity may therefore play a dominant role in the time irreversibility properties of LDF signals.

  5. The thermodynamic cost of accurate sensory adaptation

    NASA Astrophysics Data System (ADS)

    Tu, Yuhai

    2015-03-01

    Living organisms need to obtain and process environment information accurately in order to make decisions critical for their survival. Much progress have been made in identifying key components responsible for various biological functions, however, major challenges remain to understand system-level behaviors from the molecular-level knowledge of biology and to unravel possible physical principles for the underlying biochemical circuits. In this talk, we will present some recent works in understanding the chemical sensory system of E. coli by combining theoretical approaches with quantitative experiments. We focus on addressing the questions on how cells process chemical information and adapt to varying environment, and what are the thermodynamic limits of key regulatory functions, such as adaptation.

  6. Results of Experimental and Theoretical Studies of the Atmospheric Turbulence, Internal Gravity Waves and Sporadic-E Layers by Resonant Scattering of Radio Waves on Artificial Periodic Irregularities

    NASA Astrophysics Data System (ADS)

    Bakhmetieva, Nataliya V.; Grigoriev; Tolmacheva, Ariadna V.

    Artificial periodic irregularities (API) formed by the powerful standing radio waves in the ionospheric plasma give the good chance for the lower ionosphere comprehensive studies. In this paper we present some applications of the API technique for experimental studies of sporadic E-layers (E _{s}), internal gravity waves and turbulent events in the lower ionosphere. API are formed in the field of the standing radio wave produced by interference of the incident wave and reflected one from the ionosphere (in more details about the API technique one can see in the book Belikovich et al., Ionospheric Research by Means of Artificial Periodic Irregularities - Katlenburg-Lindau, Germany. 2002. Copernicus GmbH. ISBN 3-936586-03-9). The spatial period of the irregular structure is equal to the standing wavelength Lambda or one-half the powerful wavelength lambda/2. API diagnostics are carried out at the API relaxation or decay stage by their sounding of probing radio pulses. Based on the measurement of an amplitude and a phase of the API scattered signal their relaxation time and regular vertical plasma velocity are measured. In the E-region of the ionosphere API are formed as a result of the diffusion redistribution of the non-uniformly heated plasma. The relaxation of the periodic structure is specified by the ambipolar diffusion process. The diffusion time is tau=(K (2) D _{a}) (-1) where K=2pi/Lambda and D _{a} is the ambipolar diffusion rate. The atmospheric turbulence causes reduction of the API relaxation time in comparison the diffusion time. Determination of the turbulent velocity is based on this fact. The vertical plasma velocity is determined by measuring the phase of the scattered signal. Atmospheric waves having the periods from 5-10 minutes to 5-6 hours give the contribution to temporal variations of the velocity. Parameters and effects of atmospheric waves and the turbulence on the API relaxation process are presented. Determination of the masses of the

  7. Keyword Search over Data Service Integration for Accurate Results

    NASA Astrophysics Data System (ADS)

    Zemleris, Vidmantas; Kuznetsov, Valentin; Gwadera, Robert

    2014-06-01

    Virtual Data Integration provides a coherent interface for querying heterogeneous data sources (e.g., web services, proprietary systems) with minimum upfront effort. Still, this requires its users to learn a new query language and to get acquainted with data organization which may pose problems even to proficient users. We present a keyword search system, which proposes a ranked list of structured queries along with their explanations. It operates mainly on the metadata, such as the constraints on inputs accepted by services. It was developed as an integral part of the CMS data discovery service, and is currently available as open source.

  8. A comprehensive theoretical and experimental study of coplanar waveguide shunt stubs

    NASA Technical Reports Server (NTRS)

    Dib, Nihad I.; Ponchak, George E.; Katehi, Linda P. B.

    1993-01-01

    A comprehensive theoretical and experimental study of straight and bent coplanar waveguide (CPW) shunt stubs is presented. In the theoretical analysis, the CPW is assumed to be inside a cavity, while, the experiments are performed on open structures. A hybrid technique was developed to analyze the CPW discontinuities which proved to be accurate since the theoretical and experimental results agree very well. The effect of the cavity resonances on the behavior of the stubs with and without air-bridges is investigated. In addition, the encountered radiation loss due to the discontinuities is evaluated experimentally.

  9. Predict amine solution properties accurately

    SciTech Connect

    Cheng, S.; Meisen, A.; Chakma, A.

    1996-02-01

    Improved process design begins with using accurate physical property data. Especially in the preliminary design stage, physical property data such as density viscosity, thermal conductivity and specific heat can affect the overall performance of absorbers, heat exchangers, reboilers and pump. These properties can also influence temperature profiles in heat transfer equipment and thus control or affect the rate of amine breakdown. Aqueous-amine solution physical property data are available in graphical form. However, it is not convenient to use with computer-based calculations. Developed equations allow improved correlations of derived physical property estimates with published data. Expressions are given which can be used to estimate physical properties of methyldiethanolamine (MDEA), monoethanolamine (MEA) and diglycolamine (DGA) solutions.

  10. A fast approach for accurate content-adaptive mesh generation.

    PubMed

    Yang, Yongyi; Wernick, Miles N; Brankov, Jovan G

    2003-01-01

    Mesh modeling is an important problem with many applications in image processing. A key issue in mesh modeling is how to generate a mesh structure that well represents an image by adapting to its content. We propose a new approach to mesh generation, which is based on a theoretical result derived on the error bound of a mesh representation. In the proposed method, the classical Floyd-Steinberg error-diffusion algorithm is employed to place mesh nodes in the image domain so that their spatial density varies according to the local image content. Delaunay triangulation is next applied to connect the mesh nodes. The result of this approach is that fine mesh elements are placed automatically in regions of the image containing high-frequency features while coarse mesh elements are used to represent smooth areas. The proposed algorithm is noniterative, fast, and easy to implement. Numerical results demonstrate that, at very low computational cost, the proposed approach can produce mesh representations that are more accurate than those produced by several existing methods. Moreover, it is demonstrated that the proposed algorithm performs well with images of various kinds, even in the presence of noise. PMID:18237961

  11. Accurate mask model for advanced nodes

    NASA Astrophysics Data System (ADS)

    Zine El Abidine, Nacer; Sundermann, Frank; Yesilada, Emek; Ndiaye, El Hadji Omar; Mishra, Kushlendra; Paninjath, Sankaranarayanan; Bork, Ingo; Buck, Peter; Toublan, Olivier; Schanen, Isabelle

    2014-07-01

    Standard OPC models consist of a physical optical model and an empirical resist model. The resist model compensates the optical model imprecision on top of modeling resist development. The optical model imprecision may result from mask topography effects and real mask information including mask ebeam writing and mask process contributions. For advanced technology nodes, significant progress has been made to model mask topography to improve optical model accuracy. However, mask information is difficult to decorrelate from standard OPC model. Our goal is to establish an accurate mask model through a dedicated calibration exercise. In this paper, we present a flow to calibrate an accurate mask enabling its implementation. The study covers the different effects that should be embedded in the mask model as well as the experiment required to model them.

  12. Accurate guitar tuning by cochlear implant musicians.

    PubMed

    Lu, Thomas; Huang, Juan; Zeng, Fan-Gang

    2014-01-01

    Modern cochlear implant (CI) users understand speech but find difficulty in music appreciation due to poor pitch perception. Still, some deaf musicians continue to perform with their CI. Here we show unexpected results that CI musicians can reliably tune a guitar by CI alone and, under controlled conditions, match simultaneously presented tones to <0.5 Hz. One subject had normal contralateral hearing and produced more accurate tuning with CI than his normal ear. To understand these counterintuitive findings, we presented tones sequentially and found that tuning error was larger at ∼ 30 Hz for both subjects. A third subject, a non-musician CI user with normal contralateral hearing, showed similar trends in performance between CI and normal hearing ears but with less precision. This difference, along with electric analysis, showed that accurate tuning was achieved by listening to beats rather than discriminating pitch, effectively turning a spectral task into a temporal discrimination task. PMID:24651081

  13. Two highly accurate methods for pitch calibration

    NASA Astrophysics Data System (ADS)

    Kniel, K.; Härtig, F.; Osawa, S.; Sato, O.

    2009-11-01

    Among profiles, helix and tooth thickness pitch is one of the most important parameters of an involute gear measurement evaluation. In principle, coordinate measuring machines (CMM) and CNC-controlled gear measuring machines as a variant of a CMM are suited for these kinds of gear measurements. Now the Japan National Institute of Advanced Industrial Science and Technology (NMIJ/AIST) and the German national metrology institute the Physikalisch-Technische Bundesanstalt (PTB) have each developed independently highly accurate pitch calibration methods applicable to CMM or gear measuring machines. Both calibration methods are based on the so-called closure technique which allows the separation of the systematic errors of the measurement device and the errors of the gear. For the verification of both calibration methods, NMIJ/AIST and PTB performed measurements on a specially designed pitch artifact. The comparison of the results shows that both methods can be used for highly accurate calibrations of pitch standards.

  14. Accurate Guitar Tuning by Cochlear Implant Musicians

    PubMed Central

    Lu, Thomas; Huang, Juan; Zeng, Fan-Gang

    2014-01-01

    Modern cochlear implant (CI) users understand speech but find difficulty in music appreciation due to poor pitch perception. Still, some deaf musicians continue to perform with their CI. Here we show unexpected results that CI musicians can reliably tune a guitar by CI alone and, under controlled conditions, match simultaneously presented tones to <0.5 Hz. One subject had normal contralateral hearing and produced more accurate tuning with CI than his normal ear. To understand these counterintuitive findings, we presented tones sequentially and found that tuning error was larger at ∼30 Hz for both subjects. A third subject, a non-musician CI user with normal contralateral hearing, showed similar trends in performance between CI and normal hearing ears but with less precision. This difference, along with electric analysis, showed that accurate tuning was achieved by listening to beats rather than discriminating pitch, effectively turning a spectral task into a temporal discrimination task. PMID:24651081

  15. Accurate spectral modeling for infrared radiation

    NASA Technical Reports Server (NTRS)

    Tiwari, S. N.; Gupta, S. K.

    1977-01-01

    Direct line-by-line integration and quasi-random band model techniques are employed to calculate the spectral transmittance and total band absorptance of 4.7 micron CO, 4.3 micron CO2, 15 micron CO2, and 5.35 micron NO bands. Results are obtained for different pressures, temperatures, and path lengths. These are compared with available theoretical and experimental investigations. For each gas, extensive tabulations of results are presented for comparative purposes. In almost all cases, line-by-line results are found to be in excellent agreement with the experimental values. The range of validity of other models and correlations are discussed.

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

    PubMed Central

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

    2011-01-01

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

  17. Higher order accurate partial implicitization: An unconditionally stable fourth-order-accurate explicit numerical technique

    NASA Technical Reports Server (NTRS)

    Graves, R. A., Jr.

    1975-01-01

    The previously obtained second-order-accurate partial implicitization numerical technique used in the solution of fluid dynamic problems was modified with little complication to achieve fourth-order accuracy. The Von Neumann stability analysis demonstrated the unconditional linear stability of the technique. The order of the truncation error was deduced from the Taylor series expansions of the linearized difference equations and was verified by numerical solutions to Burger's equation. For comparison, results were also obtained for Burger's equation using a second-order-accurate partial-implicitization scheme, as well as the fourth-order scheme of Kreiss.

  18. Accurate Prediction of Ligand Affinities for a Proton-Dependent Oligopeptide Transporter.

    PubMed

    Samsudin, Firdaus; Parker, Joanne L; Sansom, Mark S P; Newstead, Simon; Fowler, Philip W

    2016-02-18

    Membrane transporters are critical modulators of drug pharmacokinetics, efficacy, and safety. One example is the proton-dependent oligopeptide transporter PepT1, also known as SLC15A1, which is responsible for the uptake of the ?-lactam antibiotics and various peptide-based prodrugs. In this study, we modeled the binding of various peptides to a bacterial homolog, PepTSt, and evaluated a range of computational methods for predicting the free energy of binding. Our results show that a hybrid approach (endpoint methods to classify peptides into good and poor binders and a theoretically exact method for refinement) is able to accurately predict affinities, which we validated using proteoliposome transport assays. Applying the method to a homology model of PepT1 suggests that the approach requires a high-quality structure to be accurate. Our study provides a blueprint for extending these computational methodologies to other pharmaceutically important transporter families. PMID:27028887

  19. Accurate Prediction of Ligand Affinities for a Proton-Dependent Oligopeptide Transporter

    PubMed Central

    Samsudin, Firdaus; Parker, Joanne L.; Sansom, Mark S.P.; Newstead, Simon; Fowler, Philip W.

    2016-01-01

    Summary Membrane transporters are critical modulators of drug pharmacokinetics, efficacy, and safety. One example is the proton-dependent oligopeptide transporter PepT1, also known as SLC15A1, which is responsible for the uptake of the β-lactam antibiotics and various peptide-based prodrugs. In this study, we modeled the binding of various peptides to a bacterial homolog, PepTSt, and evaluated a range of computational methods for predicting the free energy of binding. Our results show that a hybrid approach (endpoint methods to classify peptides into good and poor binders and a theoretically exact method for refinement) is able to accurately predict affinities, which we validated using proteoliposome transport assays. Applying the method to a homology model of PepT1 suggests that the approach requires a high-quality structure to be accurate. Our study provides a blueprint for extending these computational methodologies to other pharmaceutically important transporter families. PMID:27028887

  20. Accurate lineshape spectroscopy and the Boltzmann constant

    PubMed Central

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

    2015-01-01

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

  1. Accurate lineshape spectroscopy and the Boltzmann constant.

    PubMed

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

    2015-01-01

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

  2. Accurate ab Initio Spin Densities

    PubMed Central

    2012-01-01

    We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as a basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys.2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CASCI-type wave function provides insight into chemically interesting features of the molecule under study such as the distribution of α and β electrons in terms of Slater determinants, CI coefficients, and natural orbitals. The methodology is applied to an iron nitrosyl complex which we have identified as a challenging system for standard approaches [J. Chem. Theory Comput.2011, 7, 2740]. PMID:22707921

  3. Accurate measurement of liquid transport through nanoscale conduits

    NASA Astrophysics Data System (ADS)

    Alibakhshi, Mohammad Amin; Xie, Quan; Li, Yinxiao; Duan, Chuanhua

    2016-04-01

    Nanoscale liquid transport governs the behaviour of a wide range of nanofluidic systems, yet remains poorly characterized and understood due to the enormous hydraulic resistance associated with the nanoconfinement and the resulting minuscule flow rates in such systems. To overcome this problem, here we present a new measurement technique based on capillary flow and a novel hybrid nanochannel design and use it to measure water transport through single 2-D hydrophilic silica nanochannels with heights down to 7 nm. Our results show that silica nanochannels exhibit increased mass flow resistance compared to the classical hydrodynamics prediction. This difference increases with decreasing channel height and reaches 45% in the case of 7 nm nanochannels. This resistance increase is attributed to the formation of a 7-angstrom-thick stagnant hydration layer on the hydrophilic surfaces. By avoiding use of any pressure and flow sensors or any theoretical estimations the hybrid nanochannel scheme enables facile and precise flow measurement through single nanochannels, nanotubes, or nanoporous media and opens the prospect for accurate characterization of both hydrophilic and hydrophobic nanofluidic systems.

  4. Accurate measurement of liquid transport through nanoscale conduits.

    PubMed

    Alibakhshi, Mohammad Amin; Xie, Quan; Li, Yinxiao; Duan, Chuanhua

    2016-01-01

    Nanoscale liquid transport governs the behaviour of a wide range of nanofluidic systems, yet remains poorly characterized and understood due to the enormous hydraulic resistance associated with the nanoconfinement and the resulting minuscule flow rates in such systems. To overcome this problem, here we present a new measurement technique based on capillary flow and a novel hybrid nanochannel design and use it to measure water transport through single 2-D hydrophilic silica nanochannels with heights down to 7 nm. Our results show that silica nanochannels exhibit increased mass flow resistance compared to the classical hydrodynamics prediction. This difference increases with decreasing channel height and reaches 45% in the case of 7 nm nanochannels. This resistance increase is attributed to the formation of a 7-angstrom-thick stagnant hydration layer on the hydrophilic surfaces. By avoiding use of any pressure and flow sensors or any theoretical estimations the hybrid nanochannel scheme enables facile and precise flow measurement through single nanochannels, nanotubes, or nanoporous media and opens the prospect for accurate characterization of both hydrophilic and hydrophobic nanofluidic systems. PMID:27112404

  5. Accurate measurement of liquid transport through nanoscale conduits

    PubMed Central

    Alibakhshi, Mohammad Amin; Xie, Quan; Li, Yinxiao; Duan, Chuanhua

    2016-01-01

    Nanoscale liquid transport governs the behaviour of a wide range of nanofluidic systems, yet remains poorly characterized and understood due to the enormous hydraulic resistance associated with the nanoconfinement and the resulting minuscule flow rates in such systems. To overcome this problem, here we present a new measurement technique based on capillary flow and a novel hybrid nanochannel design and use it to measure water transport through single 2-D hydrophilic silica nanochannels with heights down to 7 nm. Our results show that silica nanochannels exhibit increased mass flow resistance compared to the classical hydrodynamics prediction. This difference increases with decreasing channel height and reaches 45% in the case of 7 nm nanochannels. This resistance increase is attributed to the formation of a 7-angstrom-thick stagnant hydration layer on the hydrophilic surfaces. By avoiding use of any pressure and flow sensors or any theoretical estimations the hybrid nanochannel scheme enables facile and precise flow measurement through single nanochannels, nanotubes, or nanoporous media and opens the prospect for accurate characterization of both hydrophilic and hydrophobic nanofluidic systems. PMID:27112404

  6. Approaching system equilibrium with accurate or not accurate feedback information in a two-route system

    NASA Astrophysics Data System (ADS)

    Zhao, Xiao-mei; Xie, Dong-fan; Li, Qi

    2015-02-01

    With the development of intelligent transport system, advanced information feedback strategies have been developed to reduce traffic congestion and enhance the capacity. However, previous strategies provide accurate information to travelers and our simulation results show that accurate information brings negative effects, especially in delay case. Because travelers prefer to the best condition route with accurate information, and delayed information cannot reflect current traffic condition but past. Then travelers make wrong routing decisions, causing the decrease of the capacity and the increase of oscillations and the system deviating from the equilibrium. To avoid the negative effect, bounded rationality is taken into account by introducing a boundedly rational threshold BR. When difference between two routes is less than the BR, routes have equal probability to be chosen. The bounded rationality is helpful to improve the efficiency in terms of capacity, oscillation and the gap deviating from the system equilibrium.

  7. Research on the Rapid and Accurate Positioning and Orientation Approach for Land Missile-Launching Vehicle

    PubMed Central

    Li, Kui; Wang, Lei; Lv, Yanhong; Gao, Pengyu; Song, Tianxiao

    2015-01-01

    Getting a land vehicle’s accurate position, azimuth and attitude rapidly is significant for vehicle based weapons’ combat effectiveness. In this paper, a new approach to acquire vehicle’s accurate position and orientation is proposed. It uses biaxial optical detection platform (BODP) to aim at and lock in no less than three pre-set cooperative targets, whose accurate positions are measured beforehand. Then, it calculates the vehicle’s accurate position, azimuth and attitudes by the rough position and orientation provided by vehicle based navigation systems and no less than three couples of azimuth and pitch angles measured by BODP. The proposed approach does not depend on Global Navigation Satellite System (GNSS), thus it is autonomous and difficult to interfere. Meanwhile, it only needs a rough position and orientation as algorithm’s iterative initial value, consequently, it does not have high performance requirement for Inertial Navigation System (INS), odometer and other vehicle based navigation systems, even in high precise applications. This paper described the system’s working procedure, presented theoretical deviation of the algorithm, and then verified its effectiveness through simulation and vehicle experiments. The simulation and experimental results indicate that the proposed approach can achieve positioning and orientation accuracy of 0.2 m and 20″ respectively in less than 3 min. PMID:26492249

  8. Research on the rapid and accurate positioning and orientation approach for land missile-launching vehicle.

    PubMed

    Li, Kui; Wang, Lei; Lv, Yanhong; Gao, Pengyu; Song, Tianxiao

    2015-01-01

    Getting a land vehicle's accurate position, azimuth and attitude rapidly is significant for vehicle based weapons' combat effectiveness. In this paper, a new approach to acquire vehicle's accurate position and orientation is proposed. It uses biaxial optical detection platform (BODP) to aim at and lock in no less than three pre-set cooperative targets, whose accurate positions are measured beforehand. Then, it calculates the vehicle's accurate position, azimuth and attitudes by the rough position and orientation provided by vehicle based navigation systems and no less than three couples of azimuth and pitch angles measured by BODP. The proposed approach does not depend on Global Navigation Satellite System (GNSS), thus it is autonomous and difficult to interfere. Meanwhile, it only needs a rough position and orientation as algorithm's iterative initial value, consequently, it does not have high performance requirement for Inertial Navigation System (INS), odometer and other vehicle based navigation systems, even in high precise applications. This paper described the system's working procedure, presented theoretical deviation of the algorithm, and then verified its effectiveness through simulation and vehicle experiments. The simulation and experimental results indicate that the proposed approach can achieve positioning and orientation accuracy of 0.2 m and 20″ respectively in less than 3 min. PMID:26492249

  9. Theoretical approximations and experimental extinction coefficients of biopharmaceuticals.

    PubMed

    Miranda-Hernández, Mariana P; Valle-González, Elba R; Ferreira-Gómez, David; Pérez, Néstor O; Flores-Ortiz, Luis F; Medina-Rivero, Emilio

    2016-02-01

    UV spectrophotometric measurement is a widely accepted and standardized routine analysis for quantitation of highly purified proteins; however, the reliability of the results strictly depends on the accuracy of the employed extinction coefficients. In this work, an experimental estimation of the differential refractive index (dn/dc), based on dry weight measurements, was performed in order to determine accurate extinction coefficients for four biotherapeutic proteins and one synthetic copolymer after separation in a size-exclusion ultra-performance liquid chromatograph coupled to an ultraviolet, multiangle light scattering and refractive index (SE-UPLC-UV-MALS-RI) multidetection system. The results showed small deviations with respect to theoretical values, calculated from the specific amino acid sequences, for all the studied immunoglobulins. Nevertheless, for proteins like etanercept and glatiramer acetate, several considerations, such as glycan content, partial specific volume, polarizability, and higher order structure, should be considered to properly calculate theoretical extinction coefficient values. Herein, these values were assessed with simple approximations. The precision of the experimentally obtained extinction coefficients, and its convergence towards the theoretical values, makes them useful for characterization and comparability exercises. Also, these values provide insight into the absorbance and scattering properties of the evaluated proteins. Overall, this methodology is capable of providing accurate extinction coefficients useful for development studies. PMID:26715251

  10. Accurate density functional thermochemistry for larger molecules.

    SciTech Connect

    Raghavachari, K.; Stefanov, B. B.; Curtiss, L. A.; Lucent Tech.

    1997-06-20

    Density functional methods are combined with isodesmic bond separation reaction energies to yield accurate thermochemistry for larger molecules. Seven different density functionals are assessed for the evaluation of heats of formation, Delta H 0 (298 K), for a test set of 40 molecules composed of H, C, O and N. The use of bond separation energies results in a dramatic improvement in the accuracy of all the density functionals. The B3-LYP functional has the smallest mean absolute deviation from experiment (1.5 kcal mol/f).

  11. M dwarfs: Theoretical work

    NASA Technical Reports Server (NTRS)

    Mullan, Dermott J.

    1987-01-01

    Theoretical work on the atmospheres of M dwarfs has progressed along lines parallel to those followed in the study of other classes of stars. Such models have become increasingly sophisticated as improvements in opacities, in the equation of state, and in the treatment of convection were incorporated during the last 15 to 20 years. As a result, spectrophotometric data on M dwarfs can now be fitted rather well by current models. The various attempts at modeling M dwarf photospheres in purely thermal terms are summarized. Some extensions of these models to include the effects of microturbulence and magnetic inhomogeneities are presented.

  12. Accurate ab initio vibrational energies of methyl chloride

    SciTech Connect

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

    2015-06-28

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

  13. Accurate Prediction of Binding Thermodynamics for DNA on Surfaces

    PubMed Central

    Vainrub, Arnold; Pettitt, B. Montgomery

    2011-01-01

    For DNA mounted on surfaces for microarrays, microbeads and nanoparticles, the nature of the random attachment of oligonucleotide probes to an amorphous surface gives rise to a locally inhomogeneous probe density. These fluctuations of the probe surface density are inherent to all common surface or bead platforms, regardless if they exploit either an attachment of pre-synthesized probes or probes synthesized in situ on the surface. Here, we demonstrate for the first time the crucial role of the probe surface density fluctuations in performance of DNA arrays. We account for the density fluctuations with a disordered two-dimensional surface model and derive the corresponding array hybridization isotherm that includes a counter-ion screened electrostatic repulsion between the assayed DNA and probe array. The calculated melting curves are in excellent agreement with published experimental results for arrays with both pre-synthesized and in-situ synthesized oligonucleotide probes. The approach developed allows one to accurately predict the melting curves of DNA arrays using only the known sequence dependent hybridization enthalpy and entropy in solution and the experimental macroscopic surface density of probes. This opens the way to high precision theoretical design and optimization of probes and primers in widely used DNA array-based high-throughput technologies for gene expression, genotyping, next-generation sequencing, and surface polymerase extension. PMID:21972932

  14. Accurate ab initio vibrational energies of methyl chloride.

    PubMed

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

    2015-06-28

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

  15. Accurate ab initio vibrational energies of methyl chloride

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

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

  16. Accurate measurement of unsteady state fluid temperature

    NASA Astrophysics Data System (ADS)

    Jaremkiewicz, Magdalena

    2016-07-01

    In this paper, two accurate methods for determining the transient fluid temperature were presented. Measurements were conducted for boiling water since its temperature is known. At the beginning the thermometers are at the ambient temperature and next they are immediately immersed into saturated water. The measurements were carried out with two thermometers of different construction but with the same housing outer diameter equal to 15 mm. One of them is a K-type industrial thermometer widely available commercially. The temperature indicated by the thermometer was corrected considering the thermometers as the first or second order inertia devices. The new design of a thermometer was proposed and also used to measure the temperature of boiling water. Its characteristic feature is a cylinder-shaped housing with the sheath thermocouple located in its center. The temperature of the fluid was determined based on measurements taken in the axis of the solid cylindrical element (housing) using the inverse space marching method. Measurements of the transient temperature of the air flowing through the wind tunnel using the same thermometers were also carried out. The proposed measurement technique provides more accurate results compared with measurements using industrial thermometers in conjunction with simple temperature correction using the inertial thermometer model of the first or second order. By comparing the results, it was demonstrated that the new thermometer allows obtaining the fluid temperature much faster and with higher accuracy in comparison to the industrial thermometer. Accurate measurements of the fast changing fluid temperature are possible due to the low inertia thermometer and fast space marching method applied for solving the inverse heat conduction problem.

  17. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2013-07-01 2013-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  18. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2010-07-01 2010-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  19. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2011-07-01 2011-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  20. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2014-07-01 2014-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  1. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2012-07-01 2012-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  2. Fast and accurate propagation of coherent light

    PubMed Central

    Lewis, R. D.; Beylkin, G.; Monzón, L.

    2013-01-01

    We describe a fast algorithm to propagate, for any user-specified accuracy, a time-harmonic electromagnetic field between two parallel planes separated by a linear, isotropic and homogeneous medium. The analytical formulation of this problem (ca 1897) requires the evaluation of the so-called Rayleigh–Sommerfeld integral. If the distance between the planes is small, this integral can be accurately evaluated in the Fourier domain; if the distance is very large, it can be accurately approximated by asymptotic methods. In the large intermediate region of practical interest, where the oscillatory Rayleigh–Sommerfeld kernel must be applied directly, current numerical methods can be highly inaccurate without indicating this fact to the user. In our approach, for any user-specified accuracy ϵ>0, we approximate the kernel by a short sum of Gaussians with complex-valued exponents, and then efficiently apply the result to the input data using the unequally spaced fast Fourier transform. The resulting algorithm has computational complexity , where we evaluate the solution on an N×N grid of output points given an M×M grid of input samples. Our algorithm maintains its accuracy throughout the computational domain. PMID:24204184

  3. Accurate determination of characteristic relative permeability curves

    NASA Astrophysics Data System (ADS)

    Krause, Michael H.; Benson, Sally M.

    2015-09-01

    A recently developed technique to accurately characterize sub-core scale heterogeneity is applied to investigate the factors responsible for flowrate-dependent effective relative permeability curves measured on core samples in the laboratory. The dependency of laboratory measured relative permeability on flowrate has long been both supported and challenged by a number of investigators. Studies have shown that this apparent flowrate dependency is a result of both sub-core scale heterogeneity and outlet boundary effects. However this has only been demonstrated numerically for highly simplified models of porous media. In this paper, flowrate dependency of effective relative permeability is demonstrated using two rock cores, a Berea Sandstone and a heterogeneous sandstone from the Otway Basin Pilot Project in Australia. Numerical simulations of steady-state coreflooding experiments are conducted at a number of injection rates using a single set of input characteristic relative permeability curves. Effective relative permeability is then calculated from the simulation data using standard interpretation methods for calculating relative permeability from steady-state tests. Results show that simplified approaches may be used to determine flowrate-independent characteristic relative permeability provided flow rate is sufficiently high, and the core heterogeneity is relatively low. It is also shown that characteristic relative permeability can be determined at any typical flowrate, and even for geologically complex models, when using accurate three-dimensional models.

  4. Accurately Mapping M31's Microlensing Population

    NASA Astrophysics Data System (ADS)

    Crotts, Arlin

    2004-07-01

    We propose to augment an existing microlensing survey of M31 with source identifications provided by a modest amount of ACS {and WFPC2 parallel} observations to yield an accurate measurement of the masses responsible for microlensing in M31, and presumably much of its dark matter. The main benefit of these data is the determination of the physical {or "einstein"} timescale of each microlensing event, rather than an effective {"FWHM"} timescale, allowing masses to be determined more than twice as accurately as without HST data. The einstein timescale is the ratio of the lensing cross-sectional radius and relative velocities. Velocities are known from kinematics, and the cross-section is directly proportional to the {unknown} lensing mass. We cannot easily measure these quantities without knowing the amplification, hence the baseline magnitude, which requires the resolution of HST to find the source star. This makes a crucial difference because M31 lens m ass determinations can be more accurate than those towards the Magellanic Clouds through our Galaxy's halo {for the same number of microlensing events} due to the better constrained geometry in the M31 microlensing situation. Furthermore, our larger survey, just completed, should yield at least 100 M31 microlensing events, more than any Magellanic survey. A small amount of ACS+WFPC2 imaging will deliver the potential of this large database {about 350 nights}. For the whole survey {and a delta-function mass distribution} the mass error should approach only about 15%, or about 6% error in slope for a power-law distribution. These results will better allow us to pinpoint the lens halo fraction, and the shape of the halo lens spatial distribution, and allow generalization/comparison of the nature of halo dark matter in spiral galaxies. In addition, we will be able to establish the baseline magnitude for about 50, 000 variable stars, as well as measure an unprecedentedly deta iled color-magnitude diagram and luminosity

  5. Accurate upwind methods for the Euler equations

    NASA Technical Reports Server (NTRS)

    Huynh, Hung T.

    1993-01-01

    A new class of piecewise linear methods for the numerical solution of the one-dimensional Euler equations of gas dynamics is presented. These methods are uniformly second-order accurate, and can be considered as extensions of Godunov's scheme. With an appropriate definition of monotonicity preservation for the case of linear convection, it can be shown that they preserve monotonicity. Similar to Van Leer's MUSCL scheme, they consist of two key steps: a reconstruction step followed by an upwind step. For the reconstruction step, a monotonicity constraint that preserves uniform second-order accuracy is introduced. Computational efficiency is enhanced by devising a criterion that detects the 'smooth' part of the data where the constraint is redundant. The concept and coding of the constraint are simplified by the use of the median function. A slope steepening technique, which has no effect at smooth regions and can resolve a contact discontinuity in four cells, is described. As for the upwind step, existing and new methods are applied in a manner slightly different from those in the literature. These methods are derived by approximating the Euler equations via linearization and diagonalization. At a 'smooth' interface, Harten, Lax, and Van Leer's one intermediate state model is employed. A modification for this model that can resolve contact discontinuities is presented. Near a discontinuity, either this modified model or a more accurate one, namely, Roe's flux-difference splitting. is used. The current presentation of Roe's method, via the conceptually simple flux-vector splitting, not only establishes a connection between the two splittings, but also leads to an admissibility correction with no conditional statement, and an efficient approximation to Osher's approximate Riemann solver. These reconstruction and upwind steps result in schemes that are uniformly second-order accurate and economical at smooth regions, and yield high resolution at discontinuities.

  6. Accurate Thermal Stresses for Beams: Normal Stress

    NASA Technical Reports Server (NTRS)

    Johnson, Theodore F.; Pilkey, Walter D.

    2003-01-01

    Formulations for a general theory of thermoelasticity to generate accurate thermal stresses for structural members of aeronautical vehicles were developed in 1954 by Boley. The formulation also provides three normal stresses and a shear stress along the entire length of the beam. The Poisson effect of the lateral and transverse normal stresses on a thermally loaded beam is taken into account in this theory by employing an Airy stress function. The Airy stress function enables the reduction of the three-dimensional thermal stress problem to a two-dimensional one. Numerical results from the general theory of thermoelasticity are compared to those obtained from strength of materials. It is concluded that the theory of thermoelasticity for prismatic beams proposed in this paper can be used instead of strength of materials when precise stress results are desired.

  7. Accurate Thermal Stresses for Beams: Normal Stress

    NASA Technical Reports Server (NTRS)

    Johnson, Theodore F.; Pilkey, Walter D.

    2002-01-01

    Formulations for a general theory of thermoelasticity to generate accurate thermal stresses for structural members of aeronautical vehicles were developed in 1954 by Boley. The formulation also provides three normal stresses and a shear stress along the entire length of the beam. The Poisson effect of the lateral and transverse normal stresses on a thermally loaded beam is taken into account in this theory by employing an Airy stress function. The Airy stress function enables the reduction of the three-dimensional thermal stress problem to a two-dimensional one. Numerical results from the general theory of thermoelasticity are compared to those obtained from strength of materials. It is concluded that the theory of thermoelasticity for prismatic beams proposed in this paper can be used instead of strength of materials when precise stress results are desired.

  8. Accurate numerical solutions of conservative nonlinear oscillators

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

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

  9. Accurate radiative transfer calculations for layered media.

    PubMed

    Selden, Adrian C

    2016-07-01

    Simple yet accurate results for radiative transfer in layered media with discontinuous refractive index are obtained by the method of K-integrals. These are certain weighted integrals applied to the angular intensity distribution at the refracting boundaries. The radiative intensity is expressed as the sum of the asymptotic angular intensity distribution valid in the depth of the scattering medium and a transient term valid near the boundary. Integrated boundary equations are obtained, yielding simple linear equations for the intensity coefficients, enabling the angular emission intensity and the diffuse reflectance (albedo) and transmittance of the scattering layer to be calculated without solving the radiative transfer equation directly. Examples are given of half-space, slab, interface, and double-layer calculations, and extensions to multilayer systems are indicated. The K-integral method is orders of magnitude more accurate than diffusion theory and can be applied to layered scattering media with a wide range of scattering albedos, with potential applications to biomedical and ocean optics. PMID:27409700

  10. Theoretical molecular studies of astrophysical interest

    NASA Technical Reports Server (NTRS)

    Flynn, George

    1991-01-01

    When work under this grant began in 1974 there was a great need for state-to-state collisional excitation rates for interstellar molecules observed by radio astronomers. These were required to interpret observed line intensities in terms of local temperatures and densities, but, owing to lack of experimental or theoretical values, estimates then being used for this purpose ranged over several orders of magnitude. A problem of particular interest was collisional excitation of formaldehyde; Townes and Cheung had suggested that the relative size of different state-to-state rates (propensity rules) was responsible for the anomalous absorption observed for this species. We believed that numerical molecular scattering techniques (in particular the close coupling or coupled channel method) could be used to obtain accurate results, and that these would be computationally feasible since only a few molecular rotational levels are populated at the low temperatures thought to prevail in the observed regions. Such calculations also require detailed knowledge of the intermolecular forces, but we thought that those could also be obtained with sufficient accuracy by theoretical (quantum chemical) techniques. Others, notably Roy Gordon at Harvard, had made progress in solving the molecular scattering equations, generally using semi-empirical intermolecular potentials. Work done under this grant generalized Gordon's scattering code, and introduced the use of theoretical interaction potentials obtained by solving the molecular Schroedinger equation. Earlier work had considered only the excitation of a diatomic molecule by collisions with an atom, and we extended the formalism to include excitation of more general molecular rotors (e.g., H2CO, NH2, and H2O) and also collisions of two rotors (e.g., H2-H2).

  11. Magneto-rheological fluid shock absorber for suspension of an off-road motorcycle: a theoretical study

    NASA Astrophysics Data System (ADS)

    Ericksen, Everet O.; Gordaninejad, Faramarz

    2000-06-01

    This work presents a theoretical model for the damping force of a magneto-rheological fluid (MRF) shock absorber of an off-road motorcycle. The Bingham plastic model and a 3D electromagnetic finite-element analysis are employed to develop a theoretical model to estimate the damping force of a MRF shock absorber. The mode is based on the physical parameters of the device as well as the properties of the fluid, making a valuable tool in shock absorber design for a particular application. By comparing the theoretical and experimental results, it is demonstrated that the model accurately predicts the damping force.

  12. Detecting Cancer Quickly and Accurately

    NASA Astrophysics Data System (ADS)

    Gourley, Paul; McDonald, Anthony; Hendricks, Judy; Copeland, Guild; Hunter, John; Akhil, Ohmar; Capps, Heather; Curry, Marc; Skirboll, Steve

    2000-03-01

    We present a new technique for high throughput screening of tumor cells in a sensitive nanodevice that has the potential to quickly identify a cell population that has begun the rapid protein synthesis and mitosis characteristic of cancer cell proliferation. Currently, pathologists rely on microscopic examination of cell morphology using century-old staining methods that are labor-intensive, time-consuming and frequently in error. New micro-analytical methods for automated, real time screening without chemical modification are critically needed to advance pathology and improve diagnoses. We have teamed scientists with physicians to create a microlaser biochip (based upon our R&D award winning bio-laser concept)1 which evaluates tumor cells by quantifying their growth kinetics. The key new discovery was demonstrating that the lasing spectra are sensitive to the biomolecular mass in the cell, which changes the speed of light in the laser microcavity. Initial results with normal and cancerous human brain cells show that only a few hundred cells -- the equivalent of a billionth of a liter -- are required to detect abnormal growth. The ability to detect cancer in such a minute tissue sample is crucial for resecting a tumor margin or grading highly localized tumor malignancy. 1. P. L. Gourley, NanoLasers, Scientific American, March 1998, pp. 56-61. This work supported under DOE contract DE-AC04-94AL85000 and the Office of Basic Energy Sciences.

  13. Detecting cancer quickly and accurately

    NASA Astrophysics Data System (ADS)

    Gourley, Paul L.; McDonald, Anthony E.; Hendricks, Judy K.; Copeland, G. C.; Hunter, John A.; Akhil, O.; Cheung, D.; Cox, Jimmy D.; Capps, H.; Curry, Mark S.; Skirboll, Steven K.

    2000-03-01

    We present a new technique for high throughput screening of tumor cells in a sensitive nanodevice that has the potential to quickly identify a cell population that has begun the rapid protein synthesis and mitosis characteristic of cancer cell proliferation. Currently, pathologists rely on microscopic examination of cell morphology using century-old staining methods that are labor-intensive, time-consuming and frequently in error. New micro-analytical methods for automated, real time screening without chemical modification are critically needed to advance pathology and improve diagnoses. We have teamed scientists with physicians to create a microlaser biochip (based upon our R&D award winning bio- laser concept) which evaluates tumor cells by quantifying their growth kinetics. The key new discovery was demonstrating that the lasing spectra are sensitive to the biomolecular mass in the cell, which changes the speed of light in the laser microcavity. Initial results with normal and cancerous human brain cells show that only a few hundred cells -- the equivalent of a billionth of a liter -- are required to detect abnormal growth. The ability to detect cancer in such a minute tissue sample is crucial for resecting a tumor margin or grading highly localized tumor malignancy.

  14. Accurate Mass Measurements in Proteomics

    SciTech Connect

    Liu, Tao; Belov, Mikhail E.; Jaitly, Navdeep; Qian, Weijun; Smith, Richard D.

    2007-08-01

    To understand different aspects of life at the molecular level, one would think that ideally all components of specific processes should be individually isolated and studied in details. Reductionist approaches, i.e., studying one biological event at a one-gene or one-protein-at-a-time basis, indeed have made significant contributions to our understanding of many basic facts of biology. However, these individual “building blocks” can not be visualized as a comprehensive “model” of the life of cells, tissues, and organisms, without using more integrative approaches.1,2 For example, the emerging field of “systems biology” aims to quantify all of the components of a biological system to assess their interactions and to integrate diverse types of information obtainable from this system into models that could explain and predict behaviors.3-6 Recent breakthroughs in genomics, proteomics, and bioinformatics are making this daunting task a reality.7-14 Proteomics, the systematic study of the entire complement of proteins expressed by an organism, tissue, or cell under a specific set of conditions at a specific time (i.e., the proteome), has become an essential enabling component of systems biology. While the genome of an organism may be considered static over short timescales, the expression of that genome as the actual gene products (i.e., mRNAs and proteins) is a dynamic event that is constantly changing due to the influence of environmental and physiological conditions. Exclusive monitoring of the transcriptomes can be carried out using high-throughput cDNA microarray analysis,15-17 however the measured mRNA levels do not necessarily correlate strongly with the corresponding abundances of proteins,18-20 The actual amount of functional proteins can be altered significantly and become independent of mRNA levels as a result of post-translational modifications (PTMs),21 alternative splicing,22,23 and protein turnover.24,25 Moreover, the functions of expressed

  15. Accurate Development of Thermal Neutron Scattering Cross Section Libraries

    SciTech Connect

    Hawari, Ayman; Dunn, Michael

    2014-06-10

    The objective of this project is to develop a holistic (fundamental and accurate) approach for generating thermal neutron scattering cross section libraries for a collection of important enutron moderators and reflectors. The primary components of this approach are the physcial accuracy and completeness of the generated data libraries. Consequently, for the first time, thermal neutron scattering cross section data libraries will be generated that are based on accurate theoretical models, that are carefully benchmarked against experimental and computational data, and that contain complete covariance information that can be used in propagating the data uncertainties through the various components of the nuclear design and execution process. To achieve this objective, computational and experimental investigations will be performed on a carefully selected subset of materials that play a key role in all stages of the nuclear fuel cycle.

  16. Accurate strain measurements in highly strained Ge microbridges

    NASA Astrophysics Data System (ADS)

    Gassenq, A.; Tardif, S.; Guilloy, K.; Osvaldo Dias, G.; Pauc, N.; Duchemin, I.; Rouchon, D.; Hartmann, J.-M.; Widiez, J.; Escalante, J.; Niquet, Y.-M.; Geiger, R.; Zabel, T.; Sigg, H.; Faist, J.; Chelnokov, A.; Rieutord, F.; Reboud, V.; Calvo, V.

    2016-06-01

    Ge under high strain is predicted to become a direct bandgap semiconductor. Very large deformations can be introduced using microbridge devices. However, at the microscale, strain values are commonly deduced from Raman spectroscopy using empirical linear models only established up to ɛ100 = 1.2% for uniaxial stress. In this work, we calibrate the Raman-strain relation at higher strain using synchrotron based microdiffraction. The Ge microbridges show unprecedented high tensile strain up to 4.9% corresponding to an unexpected Δω = 9.9 cm-1 Raman shift. We demonstrate experimentally and theoretically that the Raman strain relation is not linear and we provide a more accurate expression.

  17. The utility of accurate mass and LC elution time information in the analysis of complex proteomes

    SciTech Connect

    Norbeck, Angela D.; Monroe, Matthew E.; Adkins, Joshua N.; Anderson, Kevin K.; Daly, Don S.; Smith, Richard D.

    2005-08-01

    Theoretical tryptic digests of all predicted proteins from the genomes of three organisms of varying complexity were evaluated for specificity and possible utility of combined peptide accurate mass and predicted LC normalized elution time (NET) information. The uniqueness of each peptide was evaluated using its combined mass (+/- 5 ppm and 1 ppm) and NET value (no constraint, +/- 0.05 and 0.01 on a 0-1 NET scale). The set of peptides both underestimates actual biological complexity due to the lack of specific modifications, and overestimates the expected complexity since many proteins will not be present in the sample or observable on the mass spectrometer because of dynamic range limitations. Once a peptide is identified from an LCMS/MS experiment, its mass and elution time is representative of a unique fingerprint for that peptide. The uniqueness of that fingerprint in comparison to that for the other peptides present is indicative of the ability to confidently identify that peptide based on accurate mass and NET measurements. These measurements can be made using HPLC coupled with high resolution MS in a high-throughput manner. Results show that for organisms with comparatively small proteomes, such as Deinococcus radiodurans, modest mass and elution time accuracies are generally adequate for peptide identifications. For more complex proteomes, increasingly accurate easurements are required. However, the majority of proteins should be uniquely identifiable by using LC-MS with mass accuracies within +/- 1 ppm and elution time easurements within +/- 0.01 NET.

  18. Theoretical design of lightning panel

    NASA Astrophysics Data System (ADS)

    Emetere, M. E.; Olawole, O. F.; Sanni, S. E.

    2016-02-01

    The light trapping device (LTD) was theoretically designed to suggests the best way of harvesting the energy derived from natural lightning. The Maxwell's equation was expanded using a virtual experimentation via a MATLAB environment. Several parameters like lightning flash and temperature distribution were consider to investigate the ability of the theoretical lightning panel to convert electricity efficiently. The results of the lighting strike angle on the surface of the LTD shows the maximum power expected per time. The results of the microscopic thermal distribution shows that if the LTD casing controls the transmission of the heat energy, then the thermal energy storage (TES) can be introduced to the lightning farm.

  19. The importance of accurate atmospheric modeling

    NASA Astrophysics Data System (ADS)

    Payne, Dylan; Schroeder, John; Liang, Pang

    2014-11-01

    This paper will focus on the effect of atmospheric conditions on EO sensor performance using computer models. We have shown the importance of accurately modeling atmospheric effects for predicting the performance of an EO sensor. A simple example will demonstrated how real conditions for several sites in China will significantly impact on image correction, hyperspectral imaging, and remote sensing. The current state-of-the-art model for computing atmospheric transmission and radiance is, MODTRAN® 5, developed by the US Air Force Research Laboratory and Spectral Science, Inc. Research by the US Air Force, Navy and Army resulted in the public release of LOWTRAN 2 in the early 1970's. Subsequent releases of LOWTRAN and MODTRAN® have continued until the present. Please verify that (1) all pages are present, (2) all figures are correct, (3) all fonts and special characters are correct, and (4) all text and figures fit within the red margin lines shown on this review document. Complete formatting information is available at http://SPIE.org/manuscripts Return to the Manage Active Submissions page at http://spie.org/submissions/tasks.aspx and approve or disapprove this submission. Your manuscript will not be published without this approval. Please contact author_help@spie.org with any questions or concerns. The paper will demonstrate the importance of using validated models and local measured meteorological, atmospheric and aerosol conditions to accurately simulate the atmospheric transmission and radiance. Frequently default conditions are used which can produce errors of as much as 75% in these values. This can have significant impact on remote sensing applications.

  20. Accurate Weather Forecasting for Radio Astronomy

    NASA Astrophysics Data System (ADS)

    Maddalena, Ronald J.

    2010-01-01

    The NRAO Green Bank Telescope routinely observes at wavelengths from 3 mm to 1 m. As with all mm-wave telescopes, observing conditions depend upon the variable atmospheric water content. The site provides over 100 days/yr when opacities are low enough for good observing at 3 mm, but winds on the open-air structure reduce the time suitable for 3-mm observing where pointing is critical. Thus, to maximum productivity the observing wavelength needs to match weather conditions. For 6 years the telescope has used a dynamic scheduling system (recently upgraded; www.gb.nrao.edu/DSS) that requires accurate multi-day forecasts for winds and opacities. Since opacity forecasts are not provided by the National Weather Services (NWS), I have developed an automated system that takes available forecasts, derives forecasted opacities, and deploys the results on the web in user-friendly graphical overviews (www.gb.nrao.edu/ rmaddale/Weather). The system relies on the "North American Mesoscale" models, which are updated by the NWS every 6 hrs, have a 12 km horizontal resolution, 1 hr temporal resolution, run to 84 hrs, and have 60 vertical layers that extend to 20 km. Each forecast consists of a time series of ground conditions, cloud coverage, etc, and, most importantly, temperature, pressure, humidity as a function of height. I use the Liebe's MWP model (Radio Science, 20, 1069, 1985) to determine the absorption in each layer for each hour for 30 observing wavelengths. Radiative transfer provides, for each hour and wavelength, the total opacity and the radio brightness of the atmosphere, which contributes substantially at some wavelengths to Tsys and the observational noise. Comparisons of measured and forecasted Tsys at 22.2 and 44 GHz imply that the forecasted opacities are good to about 0.01 Nepers, which is sufficient for forecasting and accurate calibration. Reliability is high out to 2 days and degrades slowly for longer-range forecasts.

  1. Accurate identification and compensation of geometric errors of 5-axis CNC machine tools using double ball bar

    NASA Astrophysics Data System (ADS)

    Lasemi, Ali; Xue, Deyi; Gu, Peihua

    2016-05-01

    Five-axis CNC machine tools are widely used in manufacturing of parts with free-form surfaces. Geometric errors of machine tools have significant effects on the quality of manufactured parts. This research focuses on development of a new method to accurately identify geometric errors of 5-axis CNC machines, especially the errors due to rotary axes, using the magnetic double ball bar. A theoretical model for identification of geometric errors is provided. In this model, both position-independent errors and position-dependent errors are considered as the error sources. This model is simplified by identification and removal of the correlated and insignificant error sources of the machine. Insignificant error sources are identified using the sensitivity analysis technique. Simulation results reveal that the simplified error identification model can result in more accurate estimations of the error parameters. Experiments on a 5-axis CNC machine tool also demonstrate significant reduction in the volumetric error after error compensation.

  2. Spectroscopically Accurate Line Lists for Application in Sulphur Chemistry

    NASA Astrophysics Data System (ADS)

    Underwood, D. S.; Azzam, A. A. A.; Yurchenko, S. N.; Tennyson, J.

    2013-09-01

    Monitoring sulphur chemistry is thought to be of great importance for exoplanets. Doing this requires detailed knowledge of the spectroscopic properties of sulphur containing molecules such as hydrogen sulphide (H2S) [1], sulphur dioxide (SO2), and sulphur trioxide (SO3). Each of these molecules can be found in terrestrial environments, produced in volcano emissions on Earth, and analysis of their spectroscopic data can prove useful to the characterisation of exoplanets, as well as the study of planets in our own solar system, with both having a possible presence on Venus. A complete, high temperature list of line positions and intensities for H32 2 S is presented. The DVR3D program suite is used to calculate the bound ro-vibration energy levels, wavefunctions, and dipole transition intensities using Radau coordinates. The calculations are based on a newly determined, spectroscopically refined potential energy surface (PES) and a new, high accuracy, ab initio dipole moment surface (DMS). Tests show that the PES enables us to calculate the line positions accurately and the DMS gives satisfactory results for line intensities. Comparisons with experiment as well as with previous theoretical spectra will be presented. The results of this study will form an important addition to the databases which are considered as sources of information for space applications; especially, in analysing the spectra of extrasolar planets, and remote sensing studies for Venus and Earth, as well as laboratory investigations and pollution studies. An ab initio line list for SO3 was previously computed using the variational nuclear motion program TROVE [2], and was suitable for modelling room temperature SO3 spectra. The calculations considered transitions in the region of 0-4000 cm-1 with rotational states up to J = 85, and includes 174,674,257 transitions. A list of 10,878 experimental transitions had relative intensities placed on an absolute scale, and were provided in a form suitable

  3. Consisitent and Accurate Finite Volume Methods for Coupled Flow and Geomechanics

    NASA Astrophysics Data System (ADS)

    Nordbotten, J. M.

    2014-12-01

    We introduce a new class of cell-centered finite volume methods for elasticity and poro-elasticity. As compared to lowest-order finite element discretizations, the new discretization has no additional degrees of freedom, and yet gives more accurate stress and flow fields. This finite volume discretization methods has furthermore the advantage that the mechanical discretization is fully compatible (in terms of grid and variables) with the standard cell-centered finite volume discretizations that are prevailing for commercial simulation of multi-phase flows in porous media. Theoretical analysis proves the convergence of the method. We give results showing that so-called numerical locking is avoided for a large class of structured and unstructured grids. The results are valid in both two and three spatial dimensions. The talk concludes with applications to problems with coupled multi-phase flow, transport and deformation, together with fractured porous media.

  4. Fast and Accurate Exhaled Breath Ammonia Measurement

    PubMed Central

    Solga, Steven F.; Mudalel, Matthew L.; Spacek, Lisa A.; Risby, Terence H.

    2014-01-01

    This exhaled breath ammonia method uses a fast and highly sensitive spectroscopic method known as quartz enhanced photoacoustic spectroscopy (QEPAS) that uses a quantum cascade based laser. The monitor is coupled to a sampler that measures mouth pressure and carbon dioxide. The system is temperature controlled and specifically designed to address the reactivity of this compound. The sampler provides immediate feedback to the subject and the technician on the quality of the breath effort. Together with the quick response time of the monitor, this system is capable of accurately measuring exhaled breath ammonia representative of deep lung systemic levels. Because the system is easy to use and produces real time results, it has enabled experiments to identify factors that influence measurements. For example, mouth rinse and oral pH reproducibly and significantly affect results and therefore must be controlled. Temperature and mode of breathing are other examples. As our understanding of these factors evolves, error is reduced, and clinical studies become more meaningful. This system is very reliable and individual measurements are inexpensive. The sampler is relatively inexpensive and quite portable, but the monitor is neither. This limits options for some clinical studies and provides rational for future innovations. PMID:24962141

  5. An Accurate Temperature Correction Model for Thermocouple Hygrometers 1

    PubMed Central

    Savage, Michael J.; Cass, Alfred; de Jager, James M.

    1982-01-01

    Numerous water relation studies have used thermocouple hygrometers routinely. However, the accurate temperature correction of hygrometer calibration curve slopes seems to have been largely neglected in both psychrometric and dewpoint techniques. In the case of thermocouple psychrometers, two temperature correction models are proposed, each based on measurement of the thermojunction radius and calculation of the theoretical voltage sensitivity to changes in water potential. The first model relies on calibration at a single temperature and the second at two temperatures. Both these models were more accurate than the temperature correction models currently in use for four psychrometers calibrated over a range of temperatures (15-38°C). The model based on calibration at two temperatures is superior to that based on only one calibration. The model proposed for dewpoint hygrometers is similar to that for psychrometers. It is based on the theoretical voltage sensitivity to changes in water potential. Comparison with empirical data from three dewpoint hygrometers calibrated at four different temperatures indicates that these instruments need only be calibrated at, e.g. 25°C, if the calibration slopes are corrected for temperature. PMID:16662241

  6. An accurate temperature correction model for thermocouple hygrometers.

    PubMed

    Savage, M J; Cass, A; de Jager, J M

    1982-02-01

    Numerous water relation studies have used thermocouple hygrometers routinely. However, the accurate temperature correction of hygrometer calibration curve slopes seems to have been largely neglected in both psychrometric and dewpoint techniques.In the case of thermocouple psychrometers, two temperature correction models are proposed, each based on measurement of the thermojunction radius and calculation of the theoretical voltage sensitivity to changes in water potential. The first model relies on calibration at a single temperature and the second at two temperatures. Both these models were more accurate than the temperature correction models currently in use for four psychrometers calibrated over a range of temperatures (15-38 degrees C). The model based on calibration at two temperatures is superior to that based on only one calibration.The model proposed for dewpoint hygrometers is similar to that for psychrometers. It is based on the theoretical voltage sensitivity to changes in water potential. Comparison with empirical data from three dewpoint hygrometers calibrated at four different temperatures indicates that these instruments need only be calibrated at, e.g. 25 degrees C, if the calibration slopes are corrected for temperature. PMID:16662241

  7. Accurate computation of the radiation from simple antennas using the finite-difference time-domain method

    NASA Astrophysics Data System (ADS)

    Maloney, James G.; Smith, Glenn S.; Scott, Waymond R., Jr.

    1990-07-01

    Two antennas are considered, a cylindrical monopole and a conical monopole. Both are driven through an image plane from a coaxial transmission line. Each of these antennas corresponds to a well-posed theoretical electromagnetic boundary value problem and a realizable experimental model. These antennas are analyzed by a straightforward application of the time-domain finite-difference method. The computed results for these antennas are shown to be in excellent agreement with accurate experimental measurements for both the time domain and the frequency domain. The graphical displays presented for the transient near-zone and far-zone radiation from these antennas provide physical insight into the radiation process.

  8. Mill profiler machines soft materials accurately

    NASA Technical Reports Server (NTRS)

    Rauschl, J. A.

    1966-01-01

    Mill profiler machines bevels, slots, and grooves in soft materials, such as styrofoam phenolic-filled cores, to any desired thickness. A single operator can accurately control cutting depths in contour or straight line work.

  9. Remote balance weighs accurately amid high radiation

    NASA Technical Reports Server (NTRS)

    Eggenberger, D. N.; Shuck, A. B.

    1969-01-01

    Commercial beam-type balance, modified and outfitted with electronic controls and digital readout, can be remotely controlled for use in high radiation environments. This allows accurate weighing of breeder-reactor fuel pieces when they are radioactively hot.

  10. Understanding the Code: keeping accurate records.

    PubMed

    Griffith, Richard

    2015-10-01

    In his continuing series looking at the legal and professional implications of the Nursing and Midwifery Council's revised Code of Conduct, Richard Griffith discusses the elements of accurate record keeping under Standard 10 of the Code. This article considers the importance of accurate record keeping for the safety of patients and protection of district nurses. The legal implications of records are explained along with how district nurses should write records to ensure these legal requirements are met. PMID:26418404

  11. Efficient and accurate computation of generalized singular-value decompositions

    NASA Astrophysics Data System (ADS)

    Drmac, Zlatko

    2001-11-01

    We present a new family of algorithms for accurate floating--point computation of the singular value decomposition (SVD) of various forms of products (quotients) of two or three matrices. The main goal of such an algorithm is to compute all singular values to high relative accuracy. This means that we are seeking guaranteed number of accurate digits even in the smallest singular values. We also want to achieve computational efficiency, while maintaining high accuracy. To illustrate, consider the SVD of the product A=BTSC. The new algorithm uses certain preconditioning (based on diagonal scalings, the LU and QR factorizations) to replace A with A'=(B')TS'C', where A and A' have the same singular values and the matrix A' is computed explicitly. Theoretical analysis and numerical evidence show that, in the case of full rank B, C, S, the accuracy of the new algorithm is unaffected by replacing B, S, C with, respectively, D1B, D2SD3, D4C, where Di, i=1,...,4 are arbitrary diagonal matrices. As an application, the paper proposes new accurate algorithms for computing the (H,K)-SVD and (H1,K)-SVD of S.

  12. Fast and Provably Accurate Bilateral Filtering

    NASA Astrophysics Data System (ADS)

    Chaudhury, Kunal N.; Dabhade, Swapnil D.

    2016-06-01

    The bilateral filter is a non-linear filter that uses a range filter along with a spatial filter to perform edge-preserving smoothing of images. A direct computation of the bilateral filter requires $O(S)$ operations per pixel, where $S$ is the size of the support of the spatial filter. In this paper, we present a fast and provably accurate algorithm for approximating the bilateral filter when the range kernel is Gaussian. In particular, for box and Gaussian spatial filters, the proposed algorithm can cut down the complexity to $O(1)$ per pixel for any arbitrary $S$. The algorithm has a simple implementation involving $N+1$ spatial filterings, where $N$ is the approximation order. We give a detailed analysis of the filtering accuracy that can be achieved by the proposed approximation in relation to the target bilateral filter. This allows us to to estimate the order $N$ required to obtain a given accuracy. We also present comprehensive numerical results to demonstrate that the proposed algorithm is competitive with state-of-the-art methods in terms of speed and accuracy.

  13. Fast and Provably Accurate Bilateral Filtering.

    PubMed

    Chaudhury, Kunal N; Dabhade, Swapnil D

    2016-06-01

    The bilateral filter is a non-linear filter that uses a range filter along with a spatial filter to perform edge-preserving smoothing of images. A direct computation of the bilateral filter requires O(S) operations per pixel, where S is the size of the support of the spatial filter. In this paper, we present a fast and provably accurate algorithm for approximating the bilateral filter when the range kernel is Gaussian. In particular, for box and Gaussian spatial filters, the proposed algorithm can cut down the complexity to O(1) per pixel for any arbitrary S . The algorithm has a simple implementation involving N+1 spatial filterings, where N is the approximation order. We give a detailed analysis of the filtering accuracy that can be achieved by the proposed approximation in relation to the target bilateral filter. This allows us to estimate the order N required to obtain a given accuracy. We also present comprehensive numerical results to demonstrate that the proposed algorithm is competitive with the state-of-the-art methods in terms of speed and accuracy. PMID:27093722

  14. Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach.

    PubMed

    Sansone, Giuseppe; Maschio, Lorenzo; Usvyat, Denis; Schütz, Martin; Karttunen, Antti

    2016-01-01

    The black phosphorus (black-P) crystal is formed of covalently bound layers of phosphorene stacked together by weak van der Waals interactions. An experimental measurement of the exfoliation energy of black-P is not available presently, making theoretical studies the most important source of information for the optimization of phosphorene production. Here, we provide an accurate estimate of the exfoliation energy of black-P on the basis of multilevel quantum chemical calculations, which include the periodic local Møller-Plesset perturbation theory of second order, augmented by higher-order corrections, which are evaluated with finite clusters mimicking the crystal. Very similar results are also obtained by density functional theory with the D3-version of Grimme's empirical dispersion correction. Our estimate of the exfoliation energy for black-P of -151 meV/atom is substantially larger than that of graphite, suggesting the need for different strategies to generate isolated layers for these two systems. PMID:26651397

  15. Theoretical dissociation energies for ionic molecules

    NASA Technical Reports Server (NTRS)

    Langhoff, S. R.; Bauschlicher, C. W., Jr.; Partridge, H.

    1986-01-01

    Ab initio calculations at the self-consistent-field and singles plus doubles configuration-interaction level are used to determine accurate spectroscopic parameters for most of the alkali and alkaline-earth fluorides, chlorides, oxides, sulfides, hydroxides, and isocyanides. Numerical Hartree-Fock (NHF) calculations are performed on selected systems to ensure that the extended Slater basis sets employed for the diatomic systems are near the Hartree-Fock limit. Extended Gaussian basis sets of at least triple-zeta plus double polarization equality are employed for the triatomic system. With this model, correlation effects are relatively small, but invariably increase the theoretical dissociation energies. The importance of correlating the electrons on both the anion and the metal is discussed. The theoretical dissociation energies are critically compared with the literature to rule out disparate experimental values. Theoretical (sup 2)Pi - (sup 2)Sigma (sup +) energy separations are presented for the alkali oxides and sulfides.

  16. Important Nearby Galaxies without Accurate Distances

    NASA Astrophysics Data System (ADS)

    McQuinn, Kristen

    2014-10-01

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

  17. Accurate age determinations of several nearby open clusters containing magnetic Ap stars

    NASA Astrophysics Data System (ADS)

    Silaj, J.; Landstreet, J. D.

    2014-06-01

    Context. To study the time evolution of magnetic fields, chemical abundance peculiarities, and other characteristics of magnetic Ap and Bp stars during their main sequence lives, a sample of these stars in open clusters has been obtained, as such stars can be assumed to have the same ages as the clusters to which they belong. However, in exploring age determinations in the literature, we find a large dispersion among different age determinations, even for bright, nearby clusters. Aims: Our aim is to obtain ages that are as accurate as possible for the seven nearby open clusters α Per, Coma Ber, IC 2602, NGC 2232, NGC 2451A, NGC 2516, and NGC 6475, each of which contains at least one magnetic Ap or Bp star. Simultaneously, we test the current calibrations of Te and luminosity for the Ap/Bp star members, and identify clearly blue stragglers in the clusters studied. Methods: We explore the possibility that isochrone fitting in the theoretical Hertzsprung-Russell diagram (i.e. log (L/L⊙) vs. log Te), rather than in the conventional colour-magnitude diagram, can provide more precise and accurate cluster ages, with well-defined uncertainties. Results: Well-defined ages are found for all the clusters studied. For the nearby clusters studied, the derived ages are not very sensitive to the small uncertainties in distance, reddening, membership, metallicity, or choice of isochrones. Our age determinations are all within the range of previously determined values, but the associated uncertainties are considerably smaller than the spread in recent age determinations from the literature. Furthermore, examination of proper motions and HR diagrams confirms that the Ap stars identified in these clusters are members, and that the presently accepted temperature scale and bolometric corrections for Ap stars are approximately correct. We show that in these theoretical HR diagrams blue stragglers are particularly easy to identify. Conclusions: Constructing the theoretical HR diagram

  18. Theoretical studies of molecular processes

    NASA Astrophysics Data System (ADS)

    Cui, Qiang

    1997-09-01

    The current thesis concerns with theoretical studies of molecular processes and consists of two parts. The first part includes theoretical studies of dynamics of unimolecular and bimolecular reactions, in particular those involving non-adiabatic processes. In chapter 2 and 3, we have presented our studies of detailed mechanisms for the photodissociation of C2H2 and C2H, and the ion-molecule reactions of C2H2+ + CH4 or NH3, respectively. In chapter 4, we have presented our study that extends TST to non-adiabatic reactions, and an application of the theory of the spin-forbidden reaction of CH(2/Pi)+N2. In chapter 5, we have included our analyses on the photodissociation of triplet ketene, where an extensive seam has been found all along the reaction coordinate. Finally, in Chapter 6, we have presented our study on the photodissociation of O3/sp-, which includes qualitative electronic structure calculations and construction of global potential energy functions for coupled electronic states. The second part of the thesis deals with theoretical studies of organometallic reactions, metal clusters, and gas-surface interactions. With theoretical calculations, one can study the reactivities of transition metal compounds systematically, which allows one to understand the key parameters that control the reactivities of those compounds. In chapter 2, we have presented our implementation of analytical hessian for effective core potential, which makes normal mode analysis possible for large organometallic systems and has proven to be very useful in the study of systems containing transition metals. In chapter 3-5, we have included our studies on the detailed mechanisms of several interesting reactions including platinum/palladium(0) catalyzed diboration and thioboration reactions of acetylene and olefin, and H- H/C-H bond activation on small metal clusters Pt/Pdn(n = 1[-]3). For truly large systems such as surfaces or proteins, full quantum mechanical treatments are

  19. Theoretical Thermodynamics of Mixtures at High Pressures

    NASA Technical Reports Server (NTRS)

    Hubbard, W. B.

    1985-01-01

    The development of an understanding of the chemistry of mixtures of metallic hydrogen and abundant, higher-z material such as oxygen, carbon, etc., is important for understanding of fundamental processes of energy release, differentiation, and development of atmospheric abundances in the Jovian planets. It provides a significant theoretical base for the interpretation of atmospheric elemental abundances to be provided by atmospheric entry probes in coming years. Significant differences are found when non-perturbative approaches such as Thomas-Fermi-Dirac (TFD) theory are used. Mapping of the phase diagrams of such binary mixtures in the pressure range from approx. 10 Mbar to approx. 1000 Mbar, using results from three-dimensional TFD calculations is undertaken. Derivation of a general and flexible thermodynamic model for such binary mixtures in the relevant pressure range was facilitated by the following breakthrough: there exists an accurate nd fairly simple thermodynamic representation of a liquid two-component plasma (TCP) in which the Helmholtz free energy is represented as a suitable linear combination of terms dependent only on density and terms which depend only on the ion coupling parameter. It is found that the crystal energies of mixtures of H-He, H-C, and H-O can be satisfactorily reproduced by the same type of model, except that an effective, density-dependent ionic charge must be used in place of the actual total ionic charge.

  20. Field theoretic simulations of polymer nanocomposites

    SciTech Connect

    Koski, Jason; Chao, Huikuan; Riggleman, Robert A.

    2013-12-28

    Polymer field theory has emerged as a powerful tool for describing the equilibrium phase behavior of complex polymer formulations, particularly when one is interested in the thermodynamics of dense polymer melts and solutions where the polymer chains can be accurately described using Gaussian models. However, there are many systems of interest where polymer field theory cannot be applied in such a straightforward manner, such as polymer nanocomposites. Current approaches for incorporating nanoparticles have been restricted to the mean-field level and often require approximations where it is unclear how to improve their accuracy. In this paper, we present a unified framework that enables the description of polymer nanocomposites using a field theoretic approach. This method enables straightforward simulations of the fully fluctuating field theory for polymer formulations containing spherical or anisotropic nanoparticles. We demonstrate our approach captures the correlations between particle positions, present results for spherical and cylindrical nanoparticles, and we explore the effect of the numerical parameters on the performance of our approach.

  1. Accurate orbit propagation with planetary close encounters

    NASA Astrophysics Data System (ADS)

    Baù, Giulio; Milani Comparetti, Andrea; Guerra, Francesca

    2015-08-01

    We tackle the problem of accurately propagating the motion of those small bodies that undergo close approaches with a planet. The literature is lacking on this topic and the reliability of the numerical results is not sufficiently discussed. The high-frequency components of the perturbation generated by a close encounter makes the propagation particularly challenging both from the point of view of the dynamical stability of the formulation and the numerical stability of the integrator. In our approach a fixed step-size and order multistep integrator is combined with a regularized formulation of the perturbed two-body problem. When the propagated object enters the region of influence of a celestial body, the latter becomes the new primary body of attraction. Moreover, the formulation and the step-size will also be changed if necessary. We present: 1) the restarter procedure applied to the multistep integrator whenever the primary body is changed; 2) new analytical formulae for setting the step-size (given the order of the multistep, formulation and initial osculating orbit) in order to control the accumulation of the local truncation error and guarantee the numerical stability during the propagation; 3) a new definition of the region of influence in the phase space. We test the propagator with some real asteroids subject to the gravitational attraction of the planets, the Yarkovsky and relativistic perturbations. Our goal is to show that the proposed approach improves the performance of both the propagator implemented in the OrbFit software package (which is currently used by the NEODyS service) and of the propagator represented by a variable step-size and order multistep method combined with Cowell's formulation (i.e. direct integration of position and velocity in either the physical or a fictitious time).

  2. A highly accurate interatomic potential for argon

    NASA Astrophysics Data System (ADS)

    Aziz, Ronald A.

    1993-09-01

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

  3. Recent theoretical advances in analysis of AIRS/AMSU sounding data

    NASA Astrophysics Data System (ADS)

    Susskind, Joel

    2007-04-01

    The AIRS Science Team Version 5.0 retrieval algorithm will become operational at the Goddard DAAC in early 2007 in the near real-time analysis of AIRS/AMSU sounding data. This algorithm contains many significant theoretical advances over the AIRS Science Team Version 4.0 retrieval algorithm used previously. Three very significant developments are: 1) the development and implementation of a very accurate Radiative Transfer Algorithm (RTA) which allows for accurate treatment of non-Local Thermodynamic Equilibrium (non-LTE) effects on shortwave sounding channels; 2) the development of methodology to obtain very accurate case by case product error estimates which are in turn used for quality control; and 3) development of an accurate AIRS only cloud clearing and retrieval system. These theoretical improvements taken together enabled a new methodology to be developed which further improves soundings in partially cloudy conditions, without the need for microwave observations in the cloud clearing step as has been done previously. In this methodology, longwave CO II channel observations in the spectral region 700 cm -1 to 750 cm -1 are used exclusively for cloud clearing purposes, while shortwave CO II channels in the spectral region 2195 cm -1 to 2395 cm -1 are used for temperature sounding purposes. The new methodology is described briefly and results are shown, including comparison with those using AIRS Version 4, as well as a forecast impact experiment assimilating AIRS Version 5.0 retrieval products in the Goddard GEOS 5 Data Assimilation System.

  4. Potential theoretic methods for far field sound radiation calculations

    NASA Technical Reports Server (NTRS)

    Hariharan, S. I.; Stenger, Edward J.; Scott, J. R.

    1995-01-01

    In the area of computational acoustics, procedures which accurately predict the far-field sound radiation are much sought after. A systematic development of such procedures are found in a sequence of papers by Atassi. The method presented here is an alternate approach to predicting far field sound based on simple layer potential theoretic methods. The main advantages of this method are: it requires only a simple free space Green's function, it can accommodate arbitrary shapes of Kirchoff surfaces, and is readily extendable to three-dimensional problems. Moreover, the procedure presented here, though tested for unsteady lifting airfoil problems, can easily be adapted to other areas of interest, such as jet noise radiation problems. Results are presented for lifting airfoil problems and comparisons are made with the results reported by Atassi. Direct comparisons are also made for the flat plate case.

  5. Mechanical properties of jennite: A theoretical and experimental study

    SciTech Connect

    Moon, Juhyuk; Yoon, Seyoon; Monteiro, Paulo J.M.

    2015-05-15

    The objective of this study is to determine the mechanical properties of jennite. To date, several hypotheses have been proposed to predict the structural properties of jennite. For the first time as reported herein, the isothermal bulk modulus of jennite was measured experimentally. Synchrotron-based high-pressure x-ray diffraction experiments were performed to observe the variation of lattice parameters under pressure. First-principles calculations were applied to compare with the experimental results and predict additional structural properties. Accurately measured isothermal bulk modulus herein (K{sub 0} = 64(2) GPa) and the statistical assessment on experimental and theoretical results suggest reliable mechanical properties of shear and Young's modulus, Poisson's ratio, and elastic tensor coefficients. Determination of these fundamental structural properties is the first step toward greater understanding of calcium–silicate–hydrate, as well as provides a sound foundation for forthcoming atomic level simulations.

  6. Nonexposure accurate location K-anonymity algorithm in LBS.

    PubMed

    Jia, Jinying; Zhang, Fengli

    2014-01-01

    This paper tackles location privacy protection in current location-based services (LBS) where mobile users have to report their exact location information to an LBS provider in order to obtain their desired services. Location cloaking has been proposed and well studied to protect user privacy. It blurs the user's accurate coordinate and replaces it with a well-shaped cloaked region. However, to obtain such an anonymous spatial region (ASR), nearly all existent cloaking algorithms require knowing the accurate locations of all users. Therefore, location cloaking without exposing the user's accurate location to any party is urgently needed. In this paper, we present such two nonexposure accurate location cloaking algorithms. They are designed for K-anonymity, and cloaking is performed based on the identifications (IDs) of the grid areas which were reported by all the users, instead of directly on their accurate coordinates. Experimental results show that our algorithms are more secure than the existent cloaking algorithms, need not have all the users reporting their locations all the time, and can generate smaller ASR. PMID:24605060

  7. Nonexposure Accurate Location K-Anonymity Algorithm in LBS

    PubMed Central

    2014-01-01

    This paper tackles location privacy protection in current location-based services (LBS) where mobile users have to report their exact location information to an LBS provider in order to obtain their desired services. Location cloaking has been proposed and well studied to protect user privacy. It blurs the user's accurate coordinate and replaces it with a well-shaped cloaked region. However, to obtain such an anonymous spatial region (ASR), nearly all existent cloaking algorithms require knowing the accurate locations of all users. Therefore, location cloaking without exposing the user's accurate location to any party is urgently needed. In this paper, we present such two nonexposure accurate location cloaking algorithms. They are designed for K-anonymity, and cloaking is performed based on the identifications (IDs) of the grid areas which were reported by all the users, instead of directly on their accurate coordinates. Experimental results show that our algorithms are more secure than the existent cloaking algorithms, need not have all the users reporting their locations all the time, and can generate smaller ASR. PMID:24605060

  8. Accurate upwind-monotone (nonoscillatory) methods for conservation laws

    NASA Technical Reports Server (NTRS)

    Huynh, Hung T.

    1992-01-01

    The well known MUSCL scheme of Van Leer is constructed using a piecewise linear approximation. The MUSCL scheme is second order accurate at the smooth part of the solution except at extrema where the accuracy degenerates to first order due to the monotonicity constraint. To construct accurate schemes which are free from oscillations, the author introduces the concept of upwind monotonicity. Several classes of schemes, which are upwind monotone and of uniform second or third order accuracy are then presented. Results for advection with constant speed are shown. It is also shown that the new scheme compares favorably with state of the art methods.

  9. A Theoretical Trombone

    ERIC Educational Resources Information Center

    LoPresto, Michael C.

    2014-01-01

    What follows is a description of a theoretical model designed to calculate the playing frequencies of the musical pitches produced by a trombone. The model is based on quantitative treatments that demonstrate the effects of the flaring bell and cup-shaped mouthpiece sections on these frequencies and can be used to calculate frequencies that…

  10. Accurate pointing of tungsten welding electrodes

    NASA Technical Reports Server (NTRS)

    Ziegelmeier, P.

    1971-01-01

    Thoriated-tungsten is pointed accurately and quickly by using sodium nitrite. Point produced is smooth and no effort is necessary to hold the tungsten rod concentric. The chemically produced point can be used several times longer than ground points. This method reduces time and cost of preparing tungsten electrodes.

  11. A Simple and Accurate Method for Measuring Enzyme Activity.

    ERIC Educational Resources Information Center

    Yip, Din-Yan

    1997-01-01

    Presents methods commonly used for investigating enzyme activity using catalase and presents a new method for measuring catalase activity that is more reliable and accurate. Provides results that are readily reproduced and quantified. Can also be used for investigations of enzyme properties such as the effects of temperature, pH, inhibitors,…

  12. Accurate momentum transfer cross section for the attractive Yukawa potential

    SciTech Connect

    Khrapak, S. A.

    2014-04-15

    Accurate expression for the momentum transfer cross section for the attractive Yukawa potential is proposed. This simple analytic expression agrees with the numerical results better than to within ±2% in the regime relevant for ion-particle collisions in complex (dusty) plasmas.

  13. Differential equation based method for accurate approximations in optimization

    NASA Technical Reports Server (NTRS)

    Pritchard, Jocelyn I.; Adelman, Howard M.

    1990-01-01

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

  14. A Method for Accurate in silico modeling of Ultrasound Transducer Arrays

    PubMed Central

    Guenther, Drake A.; Walker, William F.

    2009-01-01

    This paper presents a new approach to improve the in silico modeling of ultrasound transducer arrays. While current simulation tools accurately predict the theoretical element spatio-temporal pressure response, transducers do not always behave as theorized. In practice, using the probe's physical dimensions and published specifications in silico, often results in unsatisfactory agreement between simulation and experiment. We describe a general optimization procedure used to maximize the correlation between the observed and simulated spatio-temporal response of a pulsed single element in a commercial ultrasound probe. A linear systems approach is employed to model element angular sensitivity, lens effects, and diffraction phenomena. A numerical deconvolution method is described to characterize the intrinsic electro-mechanical impulse response of the element. Once the response of the element and optimal element characteristics are known, prediction of the pressure response for arbitrary apertures and excitation signals is performed through direct convolution using available tools. We achieve a correlation of 0.846 between the experimental emitted waveform and simulated waveform when using the probe's physical specifications in silico. A far superior correlation of 0.988 is achieved when using the optimized in silico model. Electronic noise appears to be the main effect preventing the realization of higher correlation coefficients. More accurate in silico modeling will improve the evaluation and design of ultrasound transducers as well as aid in the development of sophisticated beamforming strategies. PMID:19041997

  15. Development and application of accurate analytical models for single active electron potentials

    NASA Astrophysics Data System (ADS)

    Miller, Michelle; Jaron-Becker, Agnieszka; Becker, Andreas

    2015-05-01

    The single active electron (SAE) approximation is a theoretical model frequently employed to study scenarios in which inner-shell electrons may productively be treated as frozen spectators to a physical process of interest, and accurate analytical approximations for these potentials are sought as a useful simulation tool. Density function theory is often used to construct a SAE potential, requiring that a further approximation for the exchange correlation functional be enacted. In this study, we employ the Krieger, Li, and Iafrate (KLI) modification to the optimized-effective-potential (OEP) method to reduce the complexity of the problem to the straightforward solution of a system of linear equations through simple arguments regarding the behavior of the exchange-correlation potential in regions where a single orbital dominates. We employ this method for the solution of atomic and molecular potentials, and use the resultant curve to devise a systematic construction for highly accurate and useful analytical approximations for several systems. Supported by the U.S. Department of Energy (Grant No. DE-FG02-09ER16103), and the U.S. National Science Foundation (Graduate Research Fellowship, Grants No. PHY-1125844 and No. PHY-1068706).

  16. Anchoring the Population II Distance Scale: Accurate Ages for Globular Clusters

    NASA Technical Reports Server (NTRS)

    Chaboyer, Brian C.; Chaboyer, Brian C.; Carney, Bruce W.; Latham, David W.; Dunca, Douglas; Grand, Terry; Layden, Andy; Sarajedini, Ataollah; McWilliam, Andrew; Shao, Michael

    2004-01-01

    The metal-poor stars in the halo of the Milky Way galaxy were among the first objects formed in our Galaxy. These Population II stars are the oldest objects in the universe whose ages can be accurately determined. Age determinations for these stars allow us to set a firm lower limit, to the age of the universe and to probe the early formation history of the Milky Way. The age of the universe determined from studies of Population II stars may be compared to the expansion age of the universe and used to constrain cosmological models. The largest uncertainty in estimates for the ages of stars in our halo is due to the uncertainty in the distance scale to Population II objects. We propose to obtain accurate parallaxes to a number of Population II objects (globular clusters and field stars in the halo) resulting in a significant improvement in the Population II distance scale and greatly reducing the uncertainty in the estimated ages of the oldest stars in our galaxy. At the present time, the oldest stars are estimated to be 12.8 Gyr old, with an uncertainty of approx. 15%. The SIM observations obtained by this key project, combined with the supporting theoretical research and ground based observations outlined in this proposal will reduce the estimated uncertainty in the age estimates to 5%).

  17. Feedback about More Accurate versus Less Accurate Trials: Differential Effects on Self-Confidence and Activation

    ERIC Educational Resources Information Center

    Badami, Rokhsareh; VaezMousavi, Mohammad; Wulf, Gabriele; Namazizadeh, Mahdi

    2012-01-01

    One purpose of the present study was to examine whether self-confidence or anxiety would be differentially affected by feedback from more accurate rather than less accurate trials. The second purpose was to determine whether arousal variations (activation) would predict performance. On Day 1, participants performed a golf putting task under one of…

  18. Maternal filicide theoretical framework.

    PubMed

    Mugavin, Marie

    2008-01-01

    The maternal filicide theoretical framework (MFTF) was developed to enrich the understanding of how traumatic experiences during formative years can affect a woman's relationship with her own child. Exposure to a known set of vulnerabilities can foster triggers that predispose a woman to respond impulsively and violently toward her child. Comprehensive assessment of vulnerable families is essential for the prevention of fatal and nonfatal abuse. The MFTF may be applied to both crimes. PMID:18522605

  19. ALICE physics --- Theoretical overview

    SciTech Connect

    Alessandro, B.; Aurenche, P.; Baier, R.; Becattini, F.; Botje, M.; Csorgo, T.; de Cataldo, G.; Foka, Y.; Giovannini, A.; Giubellino, P.; Guillet, J.Ph.; Heinz, U.; Hencken, K.; Iancu, E.; Kaidalov, A.B.; Kajantie, K.; Karsch, F.; Koch, V.; Kopeliovich, B.Z.; Kurepin, A.B.; Laine, M.; Lednicky, R.; Mangano, M.; Monteno, M.; Paic, G.; Pilon, E.; Pshenichnov, I.A.; Redlich, K.; Revol, J.-P.; Riggi, F.; Safarik, K.; Salgado, C.A.; Schukraft, J.; Sinyukov, Y.; Tomasik, B.; Treleani, D.; Ugoccioni, R.; Venugopalan, R.; Vogt, R.; Wiedemann, U.A.

    2002-09-15

    ALICE is the dedicated heavy ion experiment at the LHC. This note summarizes theoretical developments in the field of hot and dense matter and their relevance for observables accessible to ALICE in nucleus-nucleus, proton-nucleus and proton-proton collisions. In addition, aspects of specific interest for proton-proton, proton-nucleus, ultraperipheral collisions and cosmic ray physics, which can be addressed by ALICE, are also discussed.

  20. A theoretical trombone

    NASA Astrophysics Data System (ADS)

    LoPresto, Michael C.

    2014-09-01

    What follows is a description of a theoretical model designed to calculate the playing frequencies of the musical pitches produced by a trombone. The model is based on quantitative treatments that demonstrate the effects of the flaring bell and cup-shaped mouthpiece sections on these frequencies and can be used to calculate frequencies that compare well to both the desired frequencies of the musical pitches and those actually played on a real trombone.

  1. Theoretical Approaches to Nanoparticles

    NASA Astrophysics Data System (ADS)

    Kempa, Krzysztof

    Nanoparticles can be viewed as wave resonators. Involved waves are, for example, carrier waves, plasmon waves, polariton waves, etc. A few examples of successful theoretical treatments that follow this approach are given. In one, an effective medium theory of a nanoparticle composite is presented. In another, plasmon polaritonic solutions allow to extend concepts of radio technology, such as an antenna and a coaxial transmission line, to the visible frequency range.

  2. New model accurately predicts reformate composition

    SciTech Connect

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

    1994-01-31

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

  3. Accurate colorimetric feedback for RGB LED clusters

    NASA Astrophysics Data System (ADS)

    Man, Kwong; Ashdown, Ian

    2006-08-01

    We present an empirical model of LED emission spectra that is applicable to both InGaN and AlInGaP high-flux LEDs, and which accurately predicts their relative spectral power distributions over a wide range of LED junction temperatures. We further demonstrate with laboratory measurements that changes in LED spectral power distribution with temperature can be accurately predicted with first- or second-order equations. This provides the basis for a real-time colorimetric feedback system for RGB LED clusters that can maintain the chromaticity of white light at constant intensity to within +/-0.003 Δuv over a range of 45 degrees Celsius, and to within 0.01 Δuv when dimmed over an intensity range of 10:1.

  4. Accurate modeling of parallel scientific computations

    NASA Technical Reports Server (NTRS)

    Nicol, David M.; Townsend, James C.

    1988-01-01

    Scientific codes are usually parallelized by partitioning a grid among processors. To achieve top performance it is necessary to partition the grid so as to balance workload and minimize communication/synchronization costs. This problem is particularly acute when the grid is irregular, changes over the course of the computation, and is not known until load time. Critical mapping and remapping decisions rest on the ability to accurately predict performance, given a description of a grid and its partition. This paper discusses one approach to this problem, and illustrates its use on a one-dimensional fluids code. The models constructed are shown to be accurate, and are used to find optimal remapping schedules.

  5. Panorama of theoretical physics

    NASA Astrophysics Data System (ADS)

    Mimouni, J.

    2012-06-01

    We shall start this panorama of theoretical physics by giving an overview of physics in general, this branch of knowledge that has been taken since the scientific revolution as the archetype of the scientific discipline. We shall then proceed in showing in what way theoretical physics from Newton to Maxwell, Einstein, Feynman and the like, in all modesty, could be considered as the ticking heart of physics. By its special mode of inquiry and its tantalizing successes, it has capturing the very spirit of the scientific method, and indeed it has been taken as a role model by other disciplines all the way from the "hard" ones to the social sciences. We shall then review how much we know today of the world of matter, both in term of its basic content and in the way it is structured. We will then present the dreams of today's theoretical physics as a way of penetrating into its psyche, discovering in this way its aspirations and longing in much the same way that a child's dreams tell us about his yearning and craving. Yet our understanding of matter has been going in the past decades through a crisis of sort. As a necessary antidote, we shall thus discuss the pitfalls of dreams pushed too far….

  6. Theoretical Developments in SUSY

    NASA Astrophysics Data System (ADS)

    Shifman, M.

    2009-01-01

    I am proud that I was personally acquainted with Julius Wess. We first met in 1999 when I was working on the Yuri Golfand Memorial Volume (The Many Faces of the Superworld, World Scientific, Singapore, 2000). I invited him to contribute, and he accepted this invitation with enthusiasm. After that, we met many times, mostly at various conferences in Germany and elsewhere. I was lucky to discuss with Julius questions of theoretical physics, and hear his recollections on how supersymmetry was born. In physics Julius was a visionary, who paved the way to generations of followers. In everyday life he was a kind and modest person, always ready to extend a helping hand to people who were in need of his help. I remember him telling me how concerned he was about the fate of theoretical physicists in Eastern Europe after the demise of communism. His ties with Israeli physicists bore a special character. I am honored by the opportunity to contribute an article to the Julius Wess Memorial Volume. I will review theoretical developments of the recent years in non-perturbative supersymmetry.

  7. An accurate registration technique for distorted images

    NASA Technical Reports Server (NTRS)

    Delapena, Michele; Shaw, Richard A.; Linde, Peter; Dravins, Dainis

    1990-01-01

    Accurate registration of International Ultraviolet Explorer (IUE) images is crucial because the variability of the geometrical distortions that are introduced by the SEC-Vidicon cameras ensures that raw science images are never perfectly aligned with the Intensity Transfer Functions (ITFs) (i.e., graded floodlamp exposures that are used to linearize and normalize the camera response). A technique for precisely registering IUE images which uses a cross correlation of the fixed pattern that exists in all raw IUE images is described.

  8. Accurate maser positions for MALT-45

    NASA Astrophysics Data System (ADS)

    Jordan, Christopher; Bains, Indra; Voronkov, Maxim; Lo, Nadia; Jones, Paul; Muller, Erik; Cunningham, Maria; Burton, Michael; Brooks, Kate; Green, James; Fuller, Gary; Barnes, Peter; Ellingsen, Simon; Urquhart, James; Morgan, Larry; Rowell, Gavin; Walsh, Andrew; Loenen, Edo; Baan, Willem; Hill, Tracey; Purcell, Cormac; Breen, Shari; Peretto, Nicolas; Jackson, James; Lowe, Vicki; Longmore, Steven

    2013-10-01

    MALT-45 is an untargeted survey, mapping the Galactic plane in CS (1-0), Class I methanol masers, SiO masers and thermal emission, and high frequency continuum emission. After obtaining images from the survey, a number of masers were detected, but without accurate positions. This project seeks to resolve each maser and its environment, with the ultimate goal of placing the Class I methanol maser into a timeline of high mass star formation.

  9. Accurate Molecular Polarizabilities Based on Continuum Electrostatics

    PubMed Central

    Truchon, Jean-François; Nicholls, Anthony; Iftimie, Radu I.; Roux, Benoît; Bayly, Christopher I.

    2013-01-01

    A novel approach for representing the intramolecular polarizability as a continuum dielectric is introduced to account for molecular electronic polarization. It is shown, using a finite-difference solution to the Poisson equation, that the Electronic Polarization from Internal Continuum (EPIC) model yields accurate gas-phase molecular polarizability tensors for a test set of 98 challenging molecules composed of heteroaromatics, alkanes and diatomics. The electronic polarization originates from a high intramolecular dielectric that produces polarizabilities consistent with B3LYP/aug-cc-pVTZ and experimental values when surrounded by vacuum dielectric. In contrast to other approaches to model electronic polarization, this simple model avoids the polarizability catastrophe and accurately calculates molecular anisotropy with the use of very few fitted parameters and without resorting to auxiliary sites or anisotropic atomic centers. On average, the unsigned error in the average polarizability and anisotropy compared to B3LYP are 2% and 5%, respectively. The correlation between the polarizability components from B3LYP and this approach lead to a R2 of 0.990 and a slope of 0.999. Even the F2 anisotropy, shown to be a difficult case for existing polarizability models, can be reproduced within 2% error. In addition to providing new parameters for a rapid method directly applicable to the calculation of polarizabilities, this work extends the widely used Poisson equation to areas where accurate molecular polarizabilities matter. PMID:23646034

  10. High Frequency QRS ECG Accurately Detects Cardiomyopathy

    NASA Technical Reports Server (NTRS)

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

    2005-01-01

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

  11. Theoretical Studies of Atomic Transitions

    SciTech Connect

    Charlotte Froese Fischer

    2005-07-08

    Atomic structure calculations were performed for properties such as energy levels, binding energies, transition probabilities, lifetimes, hyperfine structure, and isotope shifts. Accurate computational procedures were devised so that properties could be predicted even when they could not be obtained from experiment, and to assist in the identification of observed data. The method used was the multiconfiguration Hartree-Fock (MCHF) method, optionally corrected for relativistic effects in the Breit-Pauli approximation. Fully relativistic Dirac-Fock calculations also were performed using the GRASP code A database of energy levels, lifetimes, and transition probabilities was designed and implemented and, at present, includes many results for Be-like to Ar-like.

  12. Theoretical free vibration analysis of rectangular cantilever plates with rigid point supports

    NASA Astrophysics Data System (ADS)

    Saliba, H. T.

    1993-07-01

    The practical engineering problem of cantilever plates with rigid point supports is dealt with in this paper. A highly accurate, economical and practical solution is outlined for the transverse free vibration analysis of these plates. The accuracy of the solution is discussed. It is also shown how well the solution lends itself to the optimization of point support locations. Numerical results are compared with experimental values to show the excellent agreement between the two sets of results. Examples of experimental and theoretical mode shapes are also provided for a square cantilever plate with four rigid point supports. Excellent agreement is observed here as well.

  13. Theoretical Astrophysics at Fermilab

    NASA Technical Reports Server (NTRS)

    2004-01-01

    The Theoretical Astrophysics Group works on a broad range of topics ranging from string theory to data analysis in the Sloan Digital Sky Survey. The group is motivated by the belief that a deep understanding of fundamental physics is necessary to explain a wide variety of phenomena in the universe. During the three years 2001-2003 of our previous NASA grant, over 120 papers were written; ten of our postdocs went on to faculty positions; and we hosted or organized many workshops and conferences. Kolb and collaborators focused on the early universe, in particular and models and ramifications of the theory of inflation. They also studied models with extra dimensions, new types of dark matter, and the second order effects of super-horizon perturbations. S tebbins, Frieman, Hui, and Dodelson worked on phenomenological cosmology, extracting cosmological constraints from surveys such as the Sloan Digital Sky Survey. They also worked on theoretical topics such as weak lensing, reionization, and dark energy. This work has proved important to a number of experimental groups [including those at Fermilab] planning future observations. In general, the work of the Theoretical Astrophysics Group has served as a catalyst for experimental projects at Fennilab. An example of this is the Joint Dark Energy Mission. Fennilab is now a member of SNAP, and much of the work done here is by people formerly working on the accelerator. We have created an environment where many of these people made transition from physics to astronomy. We also worked on many other topics related to NASA s focus: cosmic rays, dark matter, the Sunyaev-Zel dovich effect, the galaxy distribution in the universe, and the Lyman alpha forest. The group organized and hosted a number of conferences and workshop over the years covered by the grant. Among them were:

  14. Institute for Theoretical Physics

    SciTech Connect

    Giddings, S.B.; Ooguri, H.; Peet, A.W.; Schwarz, J.H.

    1998-06-01

    String theory is the only serious candidate for a unified description of all known fundamental particles and interactions, including gravity, in a single theoretical framework. Over the past two years, activity in this subject has grown rapidly, thanks to dramatic advances in understanding the dynamics of supersymmetric field theories and string theories. The cornerstone of these new developments is the discovery of duality which relates apparently different string theories and transforms difficult strongly coupled problems of one theory into weakly coupled problems of another theory.

  15. Theoretical and Experimental Study of Bimetal-Pipe Hydroforming.

    PubMed

    Dezhi, Zeng; Kuanhai, Deng; Taihe, Shi; Yuanhua, Lin; Hongjun, Zhu; Tianlei, Li; Yongxing, Sun

    2014-12-01

    The corrosion of oil country tubular goods (OCTG) gets more and more serious especially in the acidic environment. So, it is very important to develop a perfect anticorrosion technology for exploring sour oil and gas fields economically and safely. Analysis indicates that the bimetal-pipe (BP) which consists of the base layer of low carbon steel and a corrosion resistant alloy (CRA) cladding layer is an economic and reliable anticorrosion technology and has broad application prospects in the transportation of acid medium. However, theoretical study of hydraulic expansion mechanism for BP is not enough. In this paper, the deformation compatibility condition of BP was obtained by studying the deformation rule of the (CRA) liner and the outer pipe of carbon steel in the forming process; the mechanical model which can compute the hydroforming pressure of BP has been established based on the nonlinear kinematic hardening characteristics of material; furthermore, based on the stress strain curve of inner pipe simultaneously, the calculation method of the plastic hardening stress has been proposed. Thus, the accurate method for computing the forming pressure was obtained. The experimental data show that results are consistent with results of the proposed model. It indicates that the model can be used to provide theoretical guidance for the design and production as well as use of BP. PMID:25349461

  16. A Theoretical Study on Seasonality

    PubMed Central

    Schmal, Christoph; Myung, Jihwan; Herzel, Hanspeter; Bordyugov, Grigory

    2015-01-01

    In addition to being endogenous, a circadian system must be able to communicate with the outside world and align its rhythmicity to the environment. As a result of such alignment, external Zeitgebers can entrain the circadian system. Entrainment expresses itself in coinciding periods of the circadian oscillator and the Zeitgeber and a stationary phase difference between them. The range of period mismatches between the circadian system and the Zeitgeber that Zeitgeber can overcome to entrain the oscillator is called an entrainment range. The width of the entrainment range usually increases with increasing Zeitgeber strength, resulting in a wedge-like Arnold tongue. This classical view of entrainment does not account for the effects of photoperiod on entrainment. Zeitgebers with extremely small or large photoperiods are intuitively closer to constant environments than equinoctial Zeitgebers and hence are expected to produce a narrower entrainment range. In this paper, we present theoretical results on entrainment under different photoperiods. We find that in the photoperiod-detuning parameter plane, the entrainment zone is shaped in the form of a skewed onion. The bottom and upper points of the onion are given by the free-running periods in DD and LL, respectively. The widest entrainment range is found near photoperiods of 50%. Within the onion, we calculated the entrainment phase that varies over a range of 12 h. The results of our theoretical study explain the experimentally observed behavior of the entrainment phase in dependence on the photoperiod. PMID:25999912

  17. The first accurate description of an aurora

    NASA Astrophysics Data System (ADS)

    Schröder, Wilfried

    2006-12-01

    As technology has advanced, the scientific study of auroral phenomena has increased by leaps and bounds. A look back at the earliest descriptions of aurorae offers an interesting look into how medieval scholars viewed the subjects that we study.Although there are earlier fragmentary references in the literature, the first accurate description of the aurora borealis appears to be that published by the German Catholic scholar Konrad von Megenberg (1309-1374) in his book Das Buch der Natur (The Book of Nature). The book was written between 1349 and 1350.

  18. Are Kohn-Sham conductances accurate?

    PubMed

    Mera, H; Niquet, Y M

    2010-11-19

    We use Fermi-liquid relations to address the accuracy of conductances calculated from the single-particle states of exact Kohn-Sham (KS) density functional theory. We demonstrate a systematic failure of this procedure for the calculation of the conductance, and show how it originates from the lack of renormalization in the KS spectral function. In certain limits this failure can lead to a large overestimation of the true conductance. We also show, however, that the KS conductances can be accurate for single-channel molecular junctions and systems where direct Coulomb interactions are strongly dominant. PMID:21231333

  19. New law requires 'medically accurate' lesson plans.

    PubMed

    1999-09-17

    The California Legislature has passed a bill requiring all textbooks and materials used to teach about AIDS be medically accurate and objective. Statements made within the curriculum must be supported by research conducted in compliance with scientific methods, and published in peer-reviewed journals. Some of the current lesson plans were found to contain scientifically unsupported and biased information. In addition, the bill requires material to be "free of racial, ethnic, or gender biases." The legislation is supported by a wide range of interests, but opposed by the California Right to Life Education Fund, because they believe it discredits abstinence-only material. PMID:11366835

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

    PubMed

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

    2015-09-01

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

  1. Dark matter: theoretical perspectives.

    PubMed Central

    Turner, M S

    1993-01-01

    I both review and make the case for the current theoretical prejudice: a flat Universe whose dominant constituent is nonbaryonic dark matter, emphasizing that this is still a prejudice and not yet fact. The theoretical motivation for nonbaryonic dark matter is discussed in the context of current elementary-particle theory, stressing that (i) there are no dark-matter candidates within the "standard model" of particle physics, (ii) there are several compelling candidates within attractive extensions of the standard model of particle physics, and (iii) the motivation for these compelling candidates comes first and foremost from particle physics. The dark-matter problem is now a pressing issue in both cosmology and particle physics, and the detection of particle dark matter would provide evidence for "new physics." The compelling candidates are a very light axion (10(-6)-10(-4) eV), a light neutrino (20-90 eV), and a heavy neutralino (10 GeV-2 TeV). The production of these particles in the early Universe and the prospects for their detection are also discussed. I briefly mention more exotic possibilities for the dark matter, including a nonzero cosmological constant, superheavy magnetic monopoles, and decaying neutrinos. PMID:11607395

  2. Dark matter: Theoretical perspectives

    SciTech Connect

    Turner, M.S. . Enrico Fermi Inst. Fermi National Accelerator Lab., Batavia, IL )

    1993-01-01

    I both review and make the case for the current theoretical prejudice: a flat Universe whose dominant constituent is nonbaryonic dark matter, emphasizing that this is still a prejudice and not yet fact. The theoretical motivation for nonbaryonic dark matter is discussed in the context of current elementary-particle theory, stressing that: (1) there are no dark matter candidates within the standard model of particle physics; (2) there are several compelling candidates within attractive extensions of the standard model of particle physics; and (3) the motivation for these compelling candidates comes first and foremost from particle physics. The dark-matter problem is now a pressing issue in both cosmology and particle physics, and the detection of particle dark matter would provide evidence for new physics.'' The compelling candidates are: a very light axion ( 10[sup [minus]6] eV--10[sup [minus]4] eV); a light neutrino (20 eV--90 eV); and a heavy neutralino (10 GeV--2 TeV). The production of these particles in the early Universe and the prospects for their detection are also discussed. I briefly mention more exotic possibilities for the dark matter, including a nonzero cosmological constant, superheavy magnetic monopoles, and decaying neutrinos.

  3. Dark matter: Theoretical perspectives

    SciTech Connect

    Turner, M.S. |

    1993-01-01

    I both review and make the case for the current theoretical prejudice: a flat Universe whose dominant constituent is nonbaryonic dark matter, emphasizing that this is still a prejudice and not yet fact. The theoretical motivation for nonbaryonic dark matter is discussed in the context of current elementary-particle theory, stressing that: (1) there are no dark matter candidates within the standard model of particle physics; (2) there are several compelling candidates within attractive extensions of the standard model of particle physics; and (3) the motivation for these compelling candidates comes first and foremost from particle physics. The dark-matter problem is now a pressing issue in both cosmology and particle physics, and the detection of particle dark matter would provide evidence for ``new physics.`` The compelling candidates are: a very light axion ( 10{sup {minus}6} eV--10{sup {minus}4} eV); a light neutrino (20 eV--90 eV); and a heavy neutralino (10 GeV--2 TeV). The production of these particles in the early Universe and the prospects for their detection are also discussed. I briefly mention more exotic possibilities for the dark matter, including a nonzero cosmological constant, superheavy magnetic monopoles, and decaying neutrinos.

  4. Theoretical ecology without species

    NASA Astrophysics Data System (ADS)

    Tikhonov, Mikhail

    The sequencing-driven revolution in microbial ecology demonstrated that discrete ``species'' are an inadequate description of the vast majority of life on our planet. Developing a novel theoretical language that, unlike classical ecology, would not require postulating the existence of species, is a challenge of tremendous medical and environmental significance, and an exciting direction for theoretical physics. Here, it is proposed that community dynamics can be described in a naturally hierarchical way in terms of population fluctuation eigenmodes. The approach is applied to a simple model of division of labor in a multi-species community. In one regime, effective species with a core and accessory genome are shown to naturally appear as emergent concepts. However, the same model allows a transition into a regime where the species formalism becomes inadequate, but the eigenmode description remains well-defined. Treating a community as a black box that expresses enzymes in response to resources reveals mathematically exact parallels between a community and a single coherent organism with its own fitness function. This coherence is a generic consequence of division of labor, requires no cooperative interactions, and can be expected to be widespread in microbial ecosystems. Harvard Center of Mathematical Sciences and Applications;John A. Paulson School of Engineering and Applied Sciences.

  5. Theoretical and Experimental DNA Computation

    NASA Astrophysics Data System (ADS)

    Amos, Martyn

    This book provides a broad overview of the entire field of DNA computation, tracing its history and development. It contains detailed descriptions of all major theoretical models and experimental results to date, which are lacking in existing texts, and discusses potential future developments. It also provides a useful reference source for researchers and students, and an accessible introduction for people new to the field. The field of DNA computation has flourished since the publication of Adleman's seminal article, in which he demonstrated for the first time how a computation may be performed at a molecular level by performing standard operations on a tube of DNA strands.

  6. Accurate evaluation of homogenous and nonhomogeneous gas emissivities

    NASA Technical Reports Server (NTRS)

    Tiwari, S. N.; Lee, K. P.

    1984-01-01

    Spectral transmittance and total band adsorptance of selected infrared bands of carbon dioxide and water vapor are calculated by using the line-by-line and quasi-random band models and these are compared with available experimental results to establish the validity of the quasi-random band model. Various wide-band model correlations are employed to calculate the total band absorptance and total emissivity of these two gases under homogeneous and nonhomogeneous conditions. These results are compared with available experimental results under identical conditions. From these comparisons, it is found that the quasi-random band model can provide quite accurate results and is quite suitable for most atmospheric applications.

  7. Gas-Phase Theoretical Kinetics for Astrochemistry

    NASA Astrophysics Data System (ADS)

    Klippenstein, Stephen

    2013-05-01

    We will survey a number of our applications of ab initio theoretical kinetics to reactions of importance to astrochemistry. Illustrative examples will be taken from our calculations for (i) interstellar chemistry, (ii) Titan's atmospheric chemistry, and (iii) the chemistry of extrasolar giant planets. For low temperature interstellar chemistry, careful consideration of the long-range expansion of the potential allows for quantitative predictions of the kinetics. Our recent calculations for the reactions of H3+ with O(3P) and with CO suggest an increase of the predicted destruction rate of H3+ by a factor of 2.5 to 3.0 for temperatures that are typical of dense clouds. Further consideration of the interplay between spin-orbit and multipole terms for open-shell atomic fragments allows us to predict the kinetics for a number of the reactions that have been listed as important reactions for interstellar chemical modeling [V. Wakelam, I. W. M. Smith, E. Herbst, J. Troe, W. Geppert, et al. Space Science Rev., 156, 13-72, 2010]. Our calculations for Titan's atmosphere demonstrate the importance of radiative emission as a stabilization process in the low-pressure environment of Titan's upper atmosphere. Theory has also helped to illuminate the role of various reactions in both Titan's atmosphere and in extrasolar planetary atmospheres. Comparisons between theory and experiment have provided a more detail understanding of the kinetics of PAH dimerization. High level predictions of thermochemical properties are remarkably accurate, and allow us to provide important data for studying P chemistry in planetary atmospheres. Finally, our study of O(3P) + C3 provides an example of a case where theory provides suggestive but not definitive results, and further experiments are clearly needed.

  8. Gas Phase Theoretical Kinetics for Astrochemistry

    NASA Astrophysics Data System (ADS)

    Klippenstein, Stephen J.; Georgievskii, Y.; Harding, L. B.

    2012-05-01

    We will survey a number of our applications of ab initio theoretical kinetics to reactions of importance to astrochemistry. Illustrative examples will be taken from our calculations for (i) interstellar chemistry, (ii) Titan’s atmospheric chemistry, and (iii) the chemistry of extrasolar giant planets. For low temperature interstellar chemistry, careful consideration of the long-range expansion of the potential allows for quantitative predictions of the kinetics. Our recent calculations for the reactions of H3+ with O(3P) and with CO suggest an increase of the predicted destruction rate of H3+ by a factor of 2.5 to 3.0 for temperatures that are typical of dense clouds. Further consideration of the interplay between spin-orbit and multipole terms for open-shell atomic fragments allows us to predict the kinetics for a number of the reactions that have been listed as important reactions for interstellar chemical modeling [V. Wakelam, I. W. M. Smith, E. Herbst, J. Troe, W. Geppert, et al. Space Science Rev., 156, 13-72, 2010]. Our calculations for Titan’s atmosphere demonstrate the importance of radiative emission as a stabilization process in the low-pressure environment of Titan’s upper atmosphere. Theory has also helped to illuminate the role of various reactions in both Titan’s atmosphere and in extrasolar planetary atmospheres. Comparisons between theory and experiment have provided a more detail understanding of the kinetics of PAH dimerization. High level predictions of thermochemical properties are remarkably accurate, and allow us to provide important data for studying P chemistry in planetary atmospheres. Finally, our study of O(3P) + C3 provides an example of a case where theory provides suggestive but not definitive results, and further experiments are clearly needed.

  9. Accurate and robust estimation of camera parameters using RANSAC

    NASA Astrophysics Data System (ADS)

    Zhou, Fuqiang; Cui, Yi; Wang, Yexin; Liu, Liu; Gao, He

    2013-03-01

    Camera calibration plays an important role in the field of machine vision applications. The popularly used calibration approach based on 2D planar target sometimes fails to give reliable and accurate results due to the inaccurate or incorrect localization of feature points. To solve this problem, an accurate and robust estimation method for camera parameters based on RANSAC algorithm is proposed to detect the unreliability and provide the corresponding solutions. Through this method, most of the outliers are removed and the calibration errors that are the main factors influencing measurement accuracy are reduced. Both simulative and real experiments have been carried out to evaluate the performance of the proposed method and the results show that the proposed method is robust under large noise condition and quite efficient to improve the calibration accuracy compared with the original state.

  10. Multimodal Spatial Calibration for Accurately Registering EEG Sensor Positions

    PubMed Central

    Chen, Shengyong; Xiao, Gang; Li, Xiaoli

    2014-01-01

    This paper proposes a fast and accurate calibration method to calibrate multiple multimodal sensors using a novel photogrammetry system for fast localization of EEG sensors. The EEG sensors are placed on human head and multimodal sensors are installed around the head to simultaneously obtain all EEG sensor positions. A multiple views' calibration process is implemented to obtain the transformations of multiple views. We first develop an efficient local repair algorithm to improve the depth map, and then a special calibration body is designed. Based on them, accurate and robust calibration results can be achieved. We evaluate the proposed method by corners of a chessboard calibration plate. Experimental results demonstrate that the proposed method can achieve good performance, which can be further applied to EEG source localization applications on human brain. PMID:24803954

  11. Groundtruth approach to accurate quantitation of fluorescence microarrays

    SciTech Connect

    Mascio-Kegelmeyer, L; Tomascik-Cheeseman, L; Burnett, M S; van Hummelen, P; Wyrobek, A J

    2000-12-01

    To more accurately measure fluorescent signals from microarrays, we calibrated our acquisition and analysis systems by using groundtruth samples comprised of known quantities of red and green gene-specific DNA probes hybridized to cDNA targets. We imaged the slides with a full-field, white light CCD imager and analyzed them with our custom analysis software. Here we compare, for multiple genes, results obtained with and without preprocessing (alignment, color crosstalk compensation, dark field subtraction, and integration time). We also evaluate the accuracy of various image processing and analysis techniques (background subtraction, segmentation, quantitation and normalization). This methodology calibrates and validates our system for accurate quantitative measurement of microarrays. Specifically, we show that preprocessing the images produces results significantly closer to the known ground-truth for these samples.

  12. Multimodal spatial calibration for accurately registering EEG sensor positions.

    PubMed

    Zhang, Jianhua; Chen, Jian; Chen, Shengyong; Xiao, Gang; Li, Xiaoli

    2014-01-01

    This paper proposes a fast and accurate calibration method to calibrate multiple multimodal sensors using a novel photogrammetry system for fast localization of EEG sensors. The EEG sensors are placed on human head and multimodal sensors are installed around the head to simultaneously obtain all EEG sensor positions. A multiple views' calibration process is implemented to obtain the transformations of multiple views. We first develop an efficient local repair algorithm to improve the depth map, and then a special calibration body is designed. Based on them, accurate and robust calibration results can be achieved. We evaluate the proposed method by corners of a chessboard calibration plate. Experimental results demonstrate that the proposed method can achieve good performance, which can be further applied to EEG source localization applications on human brain. PMID:24803954

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

    NASA Astrophysics Data System (ADS)

    Lim, Yee Yan; Kiong Soh, Chee

    2014-03-01

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

  14. Accurate basis set truncation for wavefunction embedding

    NASA Astrophysics Data System (ADS)

    Barnes, Taylor A.; Goodpaster, Jason D.; Manby, Frederick R.; Miller, Thomas F.

    2013-07-01

    Density functional theory (DFT) provides a formally exact framework for performing embedded subsystem electronic structure calculations, including DFT-in-DFT and wavefunction theory-in-DFT descriptions. In the interest of efficiency, it is desirable to truncate the atomic orbital basis set in which the subsystem calculation is performed, thus avoiding high-order scaling with respect to the size of the MO virtual space. In this study, we extend a recently introduced projection-based embedding method [F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012)], 10.1021/ct300544e to allow for the systematic and accurate truncation of the embedded subsystem basis set. The approach is applied to both covalently and non-covalently bound test cases, including water clusters and polypeptide chains, and it is demonstrated that errors associated with basis set truncation are controllable to well within chemical accuracy. Furthermore, we show that this approach allows for switching between accurate projection-based embedding and DFT embedding with approximate kinetic energy (KE) functionals; in this sense, the approach provides a means of systematically improving upon the use of approximate KE functionals in DFT embedding.

  15. Accurate shear measurement with faint sources

    SciTech Connect

    Zhang, Jun; Foucaud, Sebastien; Luo, Wentao E-mail: walt@shao.ac.cn

    2015-01-01

    For cosmic shear to become an accurate cosmological probe, systematic errors in the shear measurement method must be unambiguously identified and corrected for. Previous work of this series has demonstrated that cosmic shears can be measured accurately in Fourier space in the presence of background noise and finite pixel size, without assumptions on the morphologies of galaxy and PSF. The remaining major source of error is source Poisson noise, due to the finiteness of source photon number. This problem is particularly important for faint galaxies in space-based weak lensing measurements, and for ground-based images of short exposure times. In this work, we propose a simple and rigorous way of removing the shear bias from the source Poisson noise. Our noise treatment can be generalized for images made of multiple exposures through MultiDrizzle. This is demonstrated with the SDSS and COSMOS/ACS data. With a large ensemble of mock galaxy images of unrestricted morphologies, we show that our shear measurement method can achieve sub-percent level accuracy even for images of signal-to-noise ratio less than 5 in general, making it the most promising technique for cosmic shear measurement in the ongoing and upcoming large scale galaxy surveys.

  16. Accurate pose estimation for forensic identification

    NASA Astrophysics Data System (ADS)

    Merckx, Gert; Hermans, Jeroen; Vandermeulen, Dirk

    2010-04-01

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

  17. Theoretical study of fabrication of line-and-space patterns with 7 nm quarter-pitch using electron beam lithography with chemically amplified resist process: IV. Comparison with experimental results

    NASA Astrophysics Data System (ADS)

    Kozawa, Takahiro

    2016-05-01

    Electron beam (EB) lithography is a key technology for nanofabrication. We have investigated the feasibility of the fabrication of line-and-space patterns with a 7 nm quarter-pitch (7 nm space width and 21 nm line width), using the simulation based on the sensitization and reaction mechanisms of chemically amplified EB resists. In this study, simulation results were compared with experimental results to check the validity of the simulation model used in previous studies. 3:1 [on the computer-aided design (CAD)] line-and-space patterns were fabricated on quartz masks for different pitches and exposure doses. The measured space width and line edge roughness were well reproduced by the simulation.

  18. Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds

    NASA Astrophysics Data System (ADS)

    Aucar, I. Agustín; Gómez, Sergio S.; Melo, Juan I.; Giribet, Claudia C.; Ruiz de Azúa, Martín C.

    2013-04-01

    In the present work, numerical results of the nuclear spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained by Aucar et al. [J. Chem. Phys. 136, 204119 (2012), 10.1063/1.4721627] are presented. The SR tensors of both the H and X nuclei are discussed. Calculations were carried out within the relativistic Linear Response formalism at the Random Phase Approximation with the DIRAC program. For the halogen nucleus X, correlation effects on the non-relativistic values are shown to be of similar magnitude and opposite sign to relativistic effects. For the light H nucleus, by means of the linear response within the elimination of the small component approach it is shown that the whole relativistic effect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield differences smaller than 2%-3% in all cases. The validity of "Flygare's relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed.

  19. Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X = H,F,Cl,Br,I) compounds.

    PubMed

    Aucar, I Agustín; Gómez, Sergio S; Melo, Juan I; Giribet, Claudia C; Ruiz de Azúa, Martín C

    2013-04-01

    In the present work, numerical results of the nuclear spin-rotation (SR) tensor in the series of compounds HX (X = H,F,Cl,Br,I) within relativistic 4-component expressions obtained by Aucar et al. [J. Chem. Phys. 136, 204119 (2012)] are presented. The SR tensors of both the H and X nuclei are discussed. Calculations were carried out within the relativistic Linear Response formalism at the Random Phase Approximation with the DIRAC program. For the halogen nucleus X, correlation effects on the non-relativistic values are shown to be of similar magnitude and opposite sign to relativistic effects. For the light H nucleus, by means of the linear response within the elimination of the small component approach it is shown that the whole relativistic effect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield differences smaller than 2%-3% in all cases. The validity of "Flygare's relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed. PMID:23574208

  20. Theoretical study of three-body correlations in atomic fluids

    SciTech Connect

    Sane, R.N.

    1981-01-01

    A theoretical study of triplet correlations in simple classical fluids has been made from two distinct approaches. In one approach the first order terms in the h-bond expansion for triplet correlations as given by Abe is accurately evauluated numerically for the Lennard-Jones fluid using a technique developed by Barker and Monoghan. Results are otain,ed for a range of fluid densities and comparisons are made to the accurate data obtained through Monte Carlo computer simulations by Raveche, Mountain, and Streett. These comparisons indicate that the first order term is inadequate near and beyond the trip point of the system. In the other approach the description of triplet correlations is discussed in terms of fitting computer generated data to a truncated expansion in orthonormal functions. A novel set of functions that are orthonormal over a finite triangular domain is introduced. The expansion method is illustrated with an application to the rigid sphere model. This second approach could lead to the best method of describing triplet correlations in simple fluids.

  1. Theoretical investigation of the dielectric-filled relativistic magnetron

    NASA Astrophysics Data System (ADS)

    Wang, Xiaoyu; Fan, Yuwei; Shu, Ting; Shi, Difu

    2016-01-01

    The fundamental mode frequency of a dielectric-filled relativistic magnetron is studied theoretically by the method of the equivalent circuit, and an exact fundamental mode frequency formula is derived. To prove the validity of the theoretical formula, simulation investigation is performed. The simulation results agree well with the theoretical formula, and the relative error does not exceed 3%. The comparative results verify the creditability of the theoretical formula.

  2. Theoretical Particle Astrophysics

    SciTech Connect

    Kamionkowski, Marc

    2013-08-07

    Abstract: Theoretical Particle Astrophysics The research carried out under this grant encompassed work on the early Universe, dark matter, and dark energy. We developed CMB probes for primordial baryon inhomogeneities, primordial non-Gaussianity, cosmic birefringence, gravitational lensing by density perturbations and gravitational waves, and departures from statistical isotropy. We studied the detectability of wiggles in the inflation potential in string-inspired inflation models. We studied novel dark-matter candidates and their phenomenology. This work helped advance the DoE's Cosmic Frontier (and also Energy and Intensity Frontiers) by finding synergies between a variety of different experimental efforts, by developing new searches, science targets, and analyses for existing/forthcoming experiments, and by generating ideas for new next-generation experiments.

  3. Rapid and Accurate Evaluation of the Quality of Commercial Organic Fertilizers Using Near Infrared Spectroscopy

    PubMed Central

    Wang, Chang; Huang, Chichao; Qian, Jian; Xiao, Jian; Li, Huan; Wen, Yongli; He, Xinhua; Ran, Wei; Shen, Qirong; Yu, Guanghui

    2014-01-01

    The composting industry has been growing rapidly in China because of a boom in the animal industry. Therefore, a rapid and accurate assessment of the quality of commercial organic fertilizers is of the utmost importance. In this study, a novel technique that combines near infrared (NIR) spectroscopy with partial least squares (PLS) analysis is developed for rapidly and accurately assessing commercial organic fertilizers quality. A total of 104 commercial organic fertilizers were collected from full-scale compost factories in Jiangsu Province, east China. In general, the NIR-PLS technique showed accurate predictions of the total organic matter, water soluble organic nitrogen, pH, and germination index; less accurate results of the moisture, total nitrogen, and electrical conductivity; and the least accurate results for water soluble organic carbon. Our results suggested the combined NIR-PLS technique could be applied as a valuable tool to rapidly and accurately assess the quality of commercial organic fertilizers. PMID:24586313

  4. Accurate analysis of EBSD data for phase identification

    NASA Astrophysics Data System (ADS)

    Palizdar, Y.; Cochrane, R. C.; Brydson, R.; Leary, R.; Scott, A. J.

    2010-07-01

    This paper aims to investigate the reliability of software default settings in the analysis of EBSD results. To study the effect of software settings on the EBSD results, the presence of different phases in high Al steel has been investigated by EBSD. The results show the importance of appropriate automated analysis parameters for valid and reliable phase discrimination. Specifically, the importance of the minimum number of indexed bands and the maximum solution error have been investigated with values of 7-9 and 1.0-1.5° respectively, found to be needed for accurate analysis.

  5. Highly accurate articulated coordinate measuring machine

    DOEpatents

    Bieg, Lothar F.; Jokiel, Jr., Bernhard; Ensz, Mark T.; Watson, Robert D.

    2003-12-30

    Disclosed is a highly accurate articulated coordinate measuring machine, comprising a revolute joint, comprising a circular encoder wheel, having an axis of rotation; a plurality of marks disposed around at least a portion of the circumference of the encoder wheel; bearing means for supporting the encoder wheel, while permitting free rotation of the encoder wheel about the wheel's axis of rotation; and a sensor, rigidly attached to the bearing means, for detecting the motion of at least some of the marks as the encoder wheel rotates; a probe arm, having a proximal end rigidly attached to the encoder wheel, and having a distal end with a probe tip attached thereto; and coordinate processing means, operatively connected to the sensor, for converting the output of the sensor into a set of cylindrical coordinates representing the position of the probe tip relative to a reference cylindrical coordinate system.

  6. Practical aspects of spatially high accurate methods

    NASA Technical Reports Server (NTRS)

    Godfrey, Andrew G.; Mitchell, Curtis R.; Walters, Robert W.

    1992-01-01

    The computational qualities of high order spatially accurate methods for the finite volume solution of the Euler equations are presented. Two dimensional essentially non-oscillatory (ENO), k-exact, and 'dimension by dimension' ENO reconstruction operators are discussed and compared in terms of reconstruction and solution accuracy, computational cost and oscillatory behavior in supersonic flows with shocks. Inherent steady state convergence difficulties are demonstrated for adaptive stencil algorithms. An exact solution to the heat equation is used to determine reconstruction error, and the computational intensity is reflected in operation counts. Standard MUSCL differencing is included for comparison. Numerical experiments presented include the Ringleb flow for numerical accuracy and a shock reflection problem. A vortex-shock interaction demonstrates the ability of the ENO scheme to excel in simulating unsteady high-frequency flow physics.

  7. Accurate Telescope Mount Positioning with MEMS Accelerometers

    NASA Astrophysics Data System (ADS)

    Mészáros, L.; Jaskó, A.; Pál, A.; Csépány, G.

    2014-08-01

    This paper describes the advantages and challenges of applying microelectromechanical accelerometer systems (MEMS accelerometers) in order to attain precise, accurate, and stateless positioning of telescope mounts. This provides a completely independent method from other forms of electronic, optical, mechanical or magnetic feedback or real-time astrometry. Our goal is to reach the subarcminute range which is considerably smaller than the field-of-view of conventional imaging telescope systems. Here we present how this subarcminute accuracy can be achieved with very cheap MEMS sensors and we also detail how our procedures can be extended in order to attain even finer measurements. In addition, our paper discusses how can a complete system design be implemented in order to be a part of a telescope control system.

  8. Accurate metacognition for visual sensory memory representations.

    PubMed

    Vandenbroucke, Annelinde R E; Sligte, Ilja G; Barrett, Adam B; Seth, Anil K; Fahrenfort, Johannes J; Lamme, Victor A F

    2014-04-01

    The capacity to attend to multiple objects in the visual field is limited. However, introspectively, people feel that they see the whole visual world at once. Some scholars suggest that this introspective feeling is based on short-lived sensory memory representations, whereas others argue that the feeling of seeing more than can be attended to is illusory. Here, we investigated this phenomenon by combining objective memory performance with subjective confidence ratings during a change-detection task. This allowed us to compute a measure of metacognition--the degree of knowledge that subjects have about the correctness of their decisions--for different stages of memory. We show that subjects store more objects in sensory memory than they can attend to but, at the same time, have similar metacognition for sensory memory and working memory representations. This suggests that these subjective impressions are not an illusion but accurate reflections of the richness of visual perception. PMID:24549293

  9. Apparatus for accurately measuring high temperatures

    DOEpatents

    Smith, Douglas D.

    1985-01-01

    The present invention is a thermometer used for measuring furnace temperaes in the range of about 1800.degree. to 2700.degree. C. The thermometer comprises a broadband multicolor thermal radiation sensor positioned to be in optical alignment with the end of a blackbody sight tube extending into the furnace. A valve-shutter arrangement is positioned between the radiation sensor and the sight tube and a chamber for containing a charge of high pressure gas is positioned between the valve-shutter arrangement and the radiation sensor. A momentary opening of the valve shutter arrangement allows a pulse of the high gas to purge the sight tube of air-borne thermal radiation contaminants which permits the radiation sensor to accurately measure the thermal radiation emanating from the end of the sight tube.

  10. Apparatus for accurately measuring high temperatures

    DOEpatents

    Smith, D.D.

    The present invention is a thermometer used for measuring furnace temperatures in the range of about 1800/sup 0/ to 2700/sup 0/C. The thermometer comprises a broadband multicolor thermal radiation sensor positioned to be in optical alignment with the end of a blackbody sight tube extending into the furnace. A valve-shutter arrangement is positioned between the radiation sensor and the sight tube and a chamber for containing a charge of high pressure gas is positioned between the valve-shutter arrangement and the radiation sensor. A momentary opening of the valve shutter arrangement allows a pulse of the high gas to purge the sight tube of air-borne thermal radiation contaminants which permits the radiation sensor to accurately measure the thermal radiation emanating from the end of the sight tube.

  11. Toward Accurate and Quantitative Comparative Metagenomics.

    PubMed

    Nayfach, Stephen; Pollard, Katherine S

    2016-08-25

    Shotgun metagenomics and computational analysis are used to compare the taxonomic and functional profiles of microbial communities. Leveraging this approach to understand roles of microbes in human biology and other environments requires quantitative data summaries whose values are comparable across samples and studies. Comparability is currently hampered by the use of abundance statistics that do not estimate a meaningful parameter of the microbial community and biases introduced by experimental protocols and data-cleaning approaches. Addressing these challenges, along with improving study design, data access, metadata standardization, and analysis tools, will enable accurate comparative metagenomics. We envision a future in which microbiome studies are replicable and new metagenomes are easily and rapidly integrated with existing data. Only then can the potential of metagenomics for predictive ecological modeling, well-powered association studies, and effective microbiome medicine be fully realized. PMID:27565341

  12. Towards an accurate specific reaction parameter density functional for water dissociation on Ni(111): RPBE versus PW91.

    PubMed

    Jiang, Bin; Guo, Hua

    2016-08-01

    In search for an accurate description of the dissociative chemisorption of water on the Ni(111) surface, we report a new nine-dimensional potential energy surface (PES) based on a large number of density functional theory points using the RPBE functional. Seven-dimensional quantum dynamical calculations have been carried out on the RPBE PES, followed by site averaging and lattice effect corrections, yielding sticking probabilities that are compared with both the previous theoretical results based on a PW91 PES and experiment. It is shown that the RPBE functional increases the reaction barrier, but has otherwise a minor impact on the PES topography. Better agreement with experimental results is obtained with the new PES, but the agreement is still not quantitative. Possible sources of the remaining discrepancies are discussed. PMID:27436348

  13. Experimental and theoretical studies of plasmon-molecule interactions.

    PubMed

    Chen, Hanning; Schatz, George C; Ratner, Mark A

    2012-09-01

    Plasmon-molecule interactions are widely believed to involve photo-induced interferences between the localized excitation of individual electrons in molecules and the large collective excitation of conduction electrons in metal particles. The intrinsic multi-scale characteristics of plasmon-molecule interactions not only offer great opportunities for realizing precise top-down control of the optical properties of individual molecules, but also allow for accurate bottom-up manipulation of light polarization and propagation as a result of molecular excitation. However, the temporal and spatial complexity of plasmon-molecule experiments severely limits our interpretation and understanding of interactions that have important applications in dye-sensitized solar cells, single-molecule detectors, photoconductive molecular electronics, all-optical switching and photo-catalytic water splitting. This review aims to outline recent progress in experimental practice and theory for probing and exploiting the subtle coupling between discrete molecular orbitals and continuous metallic bands. For each experimental technique or theoretical model, the fundamental mechanisms and relevant applications are discussed in detail with specific examples. In addition, the experimental validation of theoretical models and the computational design of functional devices are both highlighted. Finally, a brief summary is presented together with an outlook for potential future directions of this emerging interdisciplinary research field. PMID:22935744

  14. Theoretical model for the wetting of a rough surface.

    PubMed

    Hay, K M; Dragila, M I; Liburdy, J

    2008-09-15

    Many applications would benefit from an understanding of the physical mechanism behind fluid movement on rough surfaces, including the movement of water or contaminants within an unsaturated rock fracture. Presented is a theoretical investigation of the effect of surface roughness on fluid spreading. It is known that surface roughness enhances the effects of hydrophobic or hydrophilic behavior, as well as allowing for faster spreading of a hydrophilic fluid. A model is presented based on the classification of the regimes of spreading that occur when fluid encounters a rough surface: microscopic precursor film, mesoscopic invasion of roughness and macroscopic reaction to external forces. A theoretical relationship is developed for the physical mechanisms that drive mesoscopic invasion, which is used to guide a discussion of the implications of the theory on spreading conditions. Development of the analytical equation is based on a balance between capillary forces and frictional resistive forces. Chemical heterogeneity is ignored. The effect of various methods for estimating viscous dissipation is compared to available data from fluid rise on roughness experiments. Methods that account more accurately for roughness shape better explain the data as they account for more surface friction; the best fit was found for a hydraulic diameter approximation. The analytical solution implies the existence of a critical contact angle that is a function of roughness geometry, below which fluid will spread and above which fluid will resist spreading. The resulting equation predicts movement of a liquid invasion front with a square root of time dependence, mathematically resembling a diffusive process. PMID:18586259

  15. Theoretical and Experimental Study of the Precision Falling Tube Viscometer

    NASA Astrophysics Data System (ADS)

    Gui, Fulin

    A new viscometer, the falling tube viscometer (FTV) has been developed. It possesses a large measurement range for viscosity from 0.005 to 10^7 poise. In this study, entrance and exit effects and the inertial effect have been taken into account. The fluid flow pattern, shear stress, and pressure distribution have been obtained numerically using the finite difference method. Theoretical and experimental investigations on the performance of the falling tube viscometer, over a wide range of tube diameters and lengths, have been carried out. A new variable, called the Geometry number which well characterizes the FTV has been defined. It is a critical constant for a given viscometer and is solely determined by the dimensionless tube diameters and length. Correlation equations of the Geometry number are presented as a function of dimensionless tube geometry for both the FTV and its asymptotic case, the falling cylinder viscometer (FCV). The agreement between the analytical and experimental results of the Geometry number and viscosity, the viscometer repeatability as well as the viscometer accuracy are all within 1%. Both the theoretical analysis and experimental data indicate that falling tube viscometers based on the correlated equations are accurate and absolute viscometers.

  16. Theoretical Characterizaiton of Visual Signatures

    NASA Astrophysics Data System (ADS)

    Kashinski, D. O.; Chase, G. M.; di Nallo, O. E.; Scales, A. N.; Vanderley, D. L.; Byrd, E. F. C.

    2015-05-01

    We are investigating the accuracy of theoretical models used to predict the visible, ultraviolet, and infrared spectra, as well as other properties, of product materials ejected from the muzzle of currently fielded systems. Recent advances in solid propellants has made the management of muzzle signature (flash) a principle issue in weapons development across the calibers. A priori prediction of the electromagnetic spectra of formulations will allow researchers to tailor blends that yield desired signatures and determine spectrographic detection ranges. Quantum chemistry methods at various levels of sophistication have been employed to optimize molecular geometries, compute unscaled vibrational frequencies, and determine the optical spectra of specific gas-phase species. Electronic excitations are being computed using Time Dependent Density Functional Theory (TD-DFT). A full statistical analysis and reliability assessment of computational results is currently underway. A comparison of theoretical results to experimental values found in the literature is used to assess any affects of functional choice and basis set on calculation accuracy. The status of this work will be presented at the conference. Work supported by the ARL, DoD HPCMP, and USMA.

  17. The high cost of accurate knowledge.

    PubMed

    Sutcliffe, Kathleen M; Weber, Klaus

    2003-05-01

    Many business thinkers believe it's the role of senior managers to scan the external environment to monitor contingencies and constraints, and to use that precise knowledge to modify the company's strategy and design. As these thinkers see it, managers need accurate and abundant information to carry out that role. According to that logic, it makes sense to invest heavily in systems for collecting and organizing competitive information. Another school of pundits contends that, since today's complex information often isn't precise anyway, it's not worth going overboard with such investments. In other words, it's not the accuracy and abundance of information that should matter most to top executives--rather, it's how that information is interpreted. After all, the role of senior managers isn't just to make decisions; it's to set direction and motivate others in the face of ambiguities and conflicting demands. Top executives must interpret information and communicate those interpretations--they must manage meaning more than they must manage information. So which of these competing views is the right one? Research conducted by academics Sutcliffe and Weber found that how accurate senior executives are about their competitive environments is indeed less important for strategy and corresponding organizational changes than the way in which they interpret information about their environments. Investments in shaping those interpretations, therefore, may create a more durable competitive advantage than investments in obtaining and organizing more information. And what kinds of interpretations are most closely linked with high performance? Their research suggests that high performers respond positively to opportunities, yet they aren't overconfident in their abilities to take advantage of those opportunities. PMID:12747164

  18. Accurate halo-model matter power spectra with dark energy, massive neutrinos and modified gravitational forces

    NASA Astrophysics Data System (ADS)

    Mead, A. J.; Heymans, C.; Lombriser, L.; Peacock, J. A.; Steele, O. I.; Winther, H. A.

    2016-06-01

    We present an accurate non-linear matter power spectrum prediction scheme for a variety of extensions to the standard cosmological paradigm, which uses the tuned halo model previously developed in Mead et al. We consider dark energy models that are both minimally and non-minimally coupled, massive neutrinos and modified gravitational forces with chameleon and Vainshtein screening mechanisms. In all cases, we compare halo-model power spectra to measurements from high-resolution simulations. We show that the tuned halo-model method can predict the non-linear matter power spectrum measured from simulations of parametrized w(a) dark energy models at the few per cent level for k < 10 h Mpc-1, and we present theoretically motivated extensions to cover non-minimally coupled scalar fields, massive neutrinos and Vainshtein screened modified gravity models that result in few per cent accurate power spectra for k < 10 h Mpc-1. For chameleon screened models, we achieve only 10 per cent accuracy for the same range of scales. Finally, we use our halo model to investigate degeneracies between different extensions to the standard cosmological model, finding that the impact of baryonic feedback on the non-linear matter power spectrum can be considered independently of modified gravity or massive neutrino extensions. In contrast, considering the impact of modified gravity and massive neutrinos independently results in biased estimates of power at the level of 5 per cent at scales k > 0.5 h Mpc-1. An updated version of our publicly available HMCODE can be found at https://github.com/alexander-mead/hmcode.

  19. Identification and Evaluation of Reference Genes for Accurate Transcription Normalization in Safflower under Different Experimental Conditions

    PubMed Central

    Li, Dandan; Hu, Bo; Wang, Qing; Liu, Hongchang; Pan, Feng; Wu, Wei

    2015-01-01

    Safflower (Carthamus tinctorius L.) has received a significant amount of attention as a medicinal plant and oilseed crop. Gene expression studies provide a theoretical molecular biology foundation for improving new traits and developing new cultivars. Real-time quantitative PCR (RT-qPCR) has become a crucial approach for gene expression analysis. In addition, appropriate reference genes (RGs) are essential for accurate and rapid relative quantification analysis of gene expression. In this study, fifteen candidate RGs involved in multiple metabolic pathways of plants were finally selected and validated under different experimental treatments, at different seed development stages and in different cultivars and tissues for real-time PCR experiments. These genes were ABCS, 60SRPL10, RANBP1, UBCL, MFC, UBCE2, EIF5A, COA, EF1-β, EF1, GAPDH, ATPS, MBF1, GTPB and GST. The suitability evaluation was executed by the geNorm and NormFinder programs. Overall, EF1, UBCE2, EIF5A, ATPS and 60SRPL10 were the most stable genes, and MBF1, as well as MFC, were the most unstable genes by geNorm and NormFinder software in all experimental samples. To verify the validation of RGs selected by the two programs, the expression analysis of 7 CtFAD2 genes in safflower seeds at different developmental stages under cold stress was executed using different RGs in RT-qPCR experiments for normalization. The results showed similar expression patterns when the most stable RGs selected by geNorm or NormFinder software were used. However, the differences were detected using the most unstable reference genes. The most stable combination of genes selected in this study will help to achieve more accurate and reliable results in a wide variety of samples in safflower. PMID:26457898

  20. Accurate forced-choice recognition without awareness of memory retrieval.

    PubMed

    Voss, Joel L; Baym, Carol L; Paller, Ken A

    2008-06-01

    Recognition confidence and the explicit awareness of memory retrieval commonly accompany accurate responding in recognition tests. Memory performance in recognition tests is widely assumed to measure explicit memory, but the generality of this assumption is questionable. Indeed, whether recognition in nonhumans is always supported by explicit memory is highly controversial. Here we identified circumstances wherein highly accurate recognition was unaccompanied by hallmark features of explicit memory. When memory for kaleidoscopes was tested using a two-alternative forced-choice recognition test with similar foils, recognition was enhanced by an attentional manipulation at encoding known to degrade explicit memory. Moreover, explicit recognition was most accurate when the awareness of retrieval was absent. These dissociations between accuracy and phenomenological features of explicit memory are consistent with the notion that correct responding resulted from experience-dependent enhancements of perceptual fluency with specific stimuli--the putative mechanism for perceptual priming effects in implicit memory tests. This mechanism may contribute to recognition performance in a variety of frequently-employed testing circumstances. Our results thus argue for a novel view of recognition, in that analyses of its neurocognitive foundations must take into account the potential for both (1) recognition mechanisms allied with implicit memory and (2) recognition mechanisms allied with explicit memory. PMID:18519546

  1. An Accurate Link Correlation Estimator for Improving Wireless Protocol Performance

    PubMed Central

    Zhao, Zhiwei; Xu, Xianghua; Dong, Wei; Bu, Jiajun

    2015-01-01

    Wireless link correlation has shown significant impact on the performance of various sensor network protocols. Many works have been devoted to exploiting link correlation for protocol improvements. However, the effectiveness of these designs heavily relies on the accuracy of link correlation measurement. In this paper, we investigate state-of-the-art link correlation measurement and analyze the limitations of existing works. We then propose a novel lightweight and accurate link correlation estimation (LACE) approach based on the reasoning of link correlation formation. LACE combines both long-term and short-term link behaviors for link correlation estimation. We implement LACE as a stand-alone interface in TinyOS and incorporate it into both routing and flooding protocols. Simulation and testbed results show that LACE: (1) achieves more accurate and lightweight link correlation measurements than the state-of-the-art work; and (2) greatly improves the performance of protocols exploiting link correlation. PMID:25686314

  2. An accurate link correlation estimator for improving wireless protocol performance.

    PubMed

    Zhao, Zhiwei; Xu, Xianghua; Dong, Wei; Bu, Jiajun

    2015-01-01

    Wireless link correlation has shown significant impact on the performance of various sensor network protocols. Many works have been devoted to exploiting link correlation for protocol improvements. However, the effectiveness of these designs heavily relies on the accuracy of link correlation measurement. In this paper, we investigate state-of-the-art link correlation measurement and analyze the limitations of existing works. We then propose a novel lightweight and accurate link correlation estimation (LACE) approach based on the reasoning of link correlation formation. LACE combines both long-term and short-term link behaviors for link correlation estimation. We implement LACE as a stand-alone interface in TinyOS and incorporate it into both routing and flooding protocols. Simulation and testbed results show that LACE: (1) achieves more accurate and lightweight link correlation measurements than the state-of-the-art work; and (2) greatly improves the performance of protocols exploiting link correlation. PMID:25686314

  3. Field dependence of gaseous-ion mobility - Theoretical tests of approximate formulas.

    NASA Technical Reports Server (NTRS)

    Hahn, H.; Mason, E. A.

    1972-01-01

    The approximate formulas considered include relations based on the Wannier free-flight theory, the Kihara medium-field expansion, and the Frost-Patterson interpolation formulas. A few accurate theoretical results are available for testing the foregoing formulas. Cases concerning high fields, intermediate fields, and resonant charge transfer are examined. It is found that of the formulas tested, the one based on the Wannier free-flight theory is the most flexible, since it can be used for all fields and all ion-neutral force laws and mass ratios.

  4. DNA barcode data accurately assign higher spider taxa.

    PubMed

    Coddington, Jonathan A; Agnarsson, Ingi; Cheng, Ren-Chung; Čandek, Klemen; Driskell, Amy; Frick, Holger; Gregorič, Matjaž; Kostanjšek, Rok; Kropf, Christian; Kweskin, Matthew; Lokovšek, Tjaša; Pipan, Miha; Vidergar, Nina; Kuntner, Matjaž

    2016-01-01

    underlying database impacts accuracy of results; many outliers in our dataset could be attributed to taxonomic and/or sequencing errors in BOLD and GenBank. It seems that an accurate and complete reference library of families and genera of life could provide accurate higher level taxonomic identifications cheaply and accessibly, within years rather than decades. PMID:27547527

  5. DNA barcode data accurately assign higher spider taxa

    PubMed Central

    Coddington, Jonathan A.; Agnarsson, Ingi; Cheng, Ren-Chung; Čandek, Klemen; Driskell, Amy; Frick, Holger; Gregorič, Matjaž; Kostanjšek, Rok; Kropf, Christian; Kweskin, Matthew; Lokovšek, Tjaša; Pipan, Miha; Vidergar, Nina

    2016-01-01

    the underlying database impacts accuracy of results; many outliers in our dataset could be attributed to taxonomic and/or sequencing errors in BOLD and GenBank. It seems that an accurate and complete reference library of families and genera of life could provide accurate higher level taxonomic identifications cheaply and accessibly, within years rather than decades. PMID:27547527

  6. Theoretical investigation of linalool oxidation.

    PubMed

    Bäcktorp, Carina; Wass, J R Tobias Johnson; Panas, Itai; Sköld, Maria; Börje, Anna; Nyman, Gunnar

    2006-11-01

    This study concerns the autoxidation of one of the most used fragrances in daily life, linalool (3,7-dimethyl-1,6-octadien-3-ol). It reacts with O2 to form hydroperoxides, which are known to be important contact allergens. Pathways for hydroperoxide formation are investigated by means of quantum mechanical electronic structure calculations. Optimized molecular geometries and harmonic vibrational frequencies are determined using density functional theory (DFT). Insight into how the addition of O2 to linalool occurs is obtained by establishing a theoretical framework and systematically investigating three smaller systems: propene, 2-methyl-2-butene, and 2-methyl-2-pentene. 2-Methyl-2-pentene was chosen as a model system and used to compare with linalool. This theoretical study characterizes the linalool-O2 biradical intermediate state, which constitutes a branching point for the further oxidation reactions pathways. Thus, the observed linalool oxidation product spectrum is discussed in terms of a direct reaction path, the ene-type mechanism, and the radical mechanism. The major hydroperoxide found in experiments is 7-hydroperoxy-3,7-dimethyl-octa-1,5-diene-3-ol, and the calculated results support this finding. PMID:17078616

  7. Theoretical analysis of ARC constriction

    SciTech Connect

    Stoenescu, M.L.; Brooks, A.W.; Smith, T.M.

    1980-12-01

    The physics of the thermionic converter is governed by strong electrode-plasma interactions (emissions surface scattering, charge exchange) and weak interactions (diffusion, radiation) at the maximum interelectrode plasma radius. The physical processes are thus mostly convective in thin sheaths in front of the electrodes and mostly diffusive and radiative in the plasma bulk. The physical boundaries are open boundaries to particle transfer (electrons emitted or absorbed by the electrodes, all particles diffusing through some maximum plasma radius) and to convective, conductive and radiative heat transfer. In a first approximation the thermionic converter may be described by a one-dimensional classical transport theory. The two-dimensional effects may be significant as a result of the sheath sensitivity to radial plasma variations and of the strong sheath-plasma coupling. The current-voltage characteristic of the converter is thus the result of an integrated current density over the collector area for which the boundary conditions at each r determine the regime (ignited/unignited) of the local current density. A current redistribution strongly weighted at small radii (arc constriction) limits the converter performance and opens questions on constriction reduction possibilities. The questions addressed are the followng: (1) what are the main contributors to the loss of current at high voltage in the thermionic converter; and (2) is arc constriction observable theoretically and what are the conditions of its occurrence. The resulting theoretical problem is formulated and results are given. The converter electrical current is estimated directly from the electron and ion particle fluxes based on the spatial distribution of the electron/ion density n, temperatures T/sub e/, T/sub i/, electrical voltage V and on the knowledge of the transport coefficients. (WHK)

  8. Accurate LTE abundances for some lambda Boo stars

    NASA Astrophysics Data System (ADS)

    Andrievsky, S. M.; Chernyshova, I. V.; Klochkova, V. G.; Panchuk, V. E.

    1998-04-01

    High-resolution and high S/N CCD spectra were analyzed to determine accurate LTE abundances in four lambda Boo stars: pi1 Ori, 29 Cyg, HR 8203 and 15 And. In general, 14 chemical elements were investigated. The main results are the following: all stars have a strong deficiency of the majority of investigated metals. Oxygen exhibits a moderate deficiency. The carbon abundance is close to the solar one. The results obtained support an accretion/diffusion model, which is currently adopted for the explanation of the lambda Boo phenomenon.

  9. Accurate and occlusion-robust multi-view stereo

    NASA Astrophysics Data System (ADS)

    Zhu, Zhaokun; Stamatopoulos, Christos; Fraser, Clive S.

    2015-11-01

    This paper proposes an accurate multi-view stereo method for image-based 3D reconstruction that features robustness in the presence of occlusions. The new method offers improvements in dealing with two fundamental image matching problems. The first concerns the selection of the support window model, while the second centers upon accurate visibility estimation for each pixel. The support window model is based on an approximate 3D support plane described by a depth and two per-pixel depth offsets. For the visibility estimation, the multi-view constraint is initially relaxed by generating separate support plane maps for each support image using a modified PatchMatch algorithm. Then the most likely visible support image, which represents the minimum visibility of each pixel, is extracted via a discrete Markov Random Field model and it is further augmented by parameter clustering. Once the visibility is estimated, multi-view optimization taking into account all redundant observations is conducted to achieve optimal accuracy in the 3D surface generation for both depth and surface normal estimates. Finally, multi-view consistency is utilized to eliminate any remaining observational outliers. The proposed method is experimentally evaluated using well-known Middlebury datasets, and results obtained demonstrate that it is amongst the most accurate of the methods thus far reported via the Middlebury MVS website. Moreover, the new method exhibits a high completeness rate.

  10. Accurate pose estimation using single marker single camera calibration system

    NASA Astrophysics Data System (ADS)

    Pati, Sarthak; Erat, Okan; Wang, Lejing; Weidert, Simon; Euler, Ekkehard; Navab, Nassir; Fallavollita, Pascal

    2013-03-01

    Visual marker based tracking is one of the most widely used tracking techniques in Augmented Reality (AR) applications. Generally, multiple square markers are needed to perform robust and accurate tracking. Various marker based methods for calibrating relative marker poses have already been proposed. However, the calibration accuracy of these methods relies on the order of the image sequence and pre-evaluation of pose-estimation errors, making the method offline. Several studies have shown that the accuracy of pose estimation for an individual square marker depends on camera distance and viewing angle. We propose a method to accurately model the error in the estimated pose and translation of a camera using a single marker via an online method based on the Scaled Unscented Transform (SUT). Thus, the pose estimation for each marker can be estimated with highly accurate calibration results independent of the order of image sequences compared to cases when this knowledge is not used. This removes the need for having multiple markers and an offline estimation system to calculate camera pose in an AR application.

  11. Accurate projector calibration method by using an optical coaxial camera.

    PubMed

    Huang, Shujun; Xie, Lili; Wang, Zhangying; Zhang, Zonghua; Gao, Feng; Jiang, Xiangqian

    2015-02-01

    Digital light processing (DLP) projectors have been widely utilized to project digital structured-light patterns in 3D imaging systems. In order to obtain accurate 3D shape data, it is important to calibrate DLP projectors to obtain the internal parameters. The existing projector calibration methods have complicated procedures or low accuracy of the obtained parameters. This paper presents a novel method to accurately calibrate a DLP projector by using an optical coaxial camera. The optical coaxial geometry is realized by a plate beam splitter, so the DLP projector can be treated as a true inverse camera. A plate having discrete markers on the surface is used to calibrate the projector. The corresponding projector pixel coordinate of each marker on the plate is determined by projecting vertical and horizontal sinusoidal fringe patterns on the plate surface and calculating the absolute phase. The internal parameters of the DLP projector are obtained by the corresponding point pair between the projector pixel coordinate and the world coordinate of discrete markers. Experimental results show that the proposed method can accurately calibrate the internal parameters of a DLP projector. PMID:25967789

  12. Differential equation based method for accurate approximations in optimization

    NASA Technical Reports Server (NTRS)

    Pritchard, Jocelyn I.; Adelman, Howard M.

    1990-01-01

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

  13. A unique approach to accurately measure thickness in thick multilayers.

    PubMed

    Shi, Bing; Hiller, Jon M; Liu, Yuzi; Liu, Chian; Qian, Jun; Gades, Lisa; Wieczorek, Michael J; Marander, Albert T; Maser, Jorg; Assoufid, Lahsen

    2012-05-01

    X-ray optics called multilayer Laue lenses (MLLs) provide a promising path to focusing hard X-rays with high focusing efficiency at a resolution between 5 nm and 20 nm. MLLs consist of thousands of depth-graded thin layers. The thickness of each layer obeys the linear zone plate law. X-ray beamline tests have been performed on magnetron sputter-deposited WSi(2)/Si MLLs at the Advanced Photon Source/Center for Nanoscale Materials 26-ID nanoprobe beamline. However, it is still very challenging to accurately grow each layer at the designed thickness during deposition; errors introduced during thickness measurements of thousands of layers lead to inaccurate MLL structures. Here, a new metrology approach that can accurately measure thickness by introducing regular marks on the cross section of thousands of layers using a focused ion beam is reported. This new measurement method is compared with a previous method. More accurate results are obtained using the new measurement approach. PMID:22514179

  14. Scanning-electron-microscope image processing for accurate analysis of line-edge and line-width roughness

    NASA Astrophysics Data System (ADS)

    Hiraiwa, Atsushi; Nishida, Akio

    2012-03-01

    The control of line-edge or line-width roughness (LER/LWR) is a challenge especially for future devices that are fabricated using extreme-ultraviolet lithography. Accurate analysis of the LER/LWR plays an essential role in this challenge and requires the noise involved in scanning-electron-microscope (SEM) images to be reduced by appropriate image processing prior to analyses. In order to achieve this, the authors simulated SEM images using the Monte-Carlo method and detected line edges in experimental and these theoretical images after noise filtering using new imageanalysis software. The validity of these simulation and software was confirmed by a good agreement between the experimental and theoretical results. In the case when the image pixels aligned perpendicular (crosswise) to line edges were averaged, the variance var(φ) that was additionally induced by the image noise decreased with the number NPIX,X of averaged pixels but turned to increase for relatively large NPIX,X's. Real LER/LWR, however, remained unaffected. On the other hand, averaging image pixels aligned parallel (longitudinal) to line edges not only reduced var(φ) but smoothed the real LER/LWR. As a result, the nominal variance of the real LWR, obtained using simple arithmetic, monotonically decreased with the number NPIX,L of averaged pixels. Artifactual oscillations were additionally observed in power spectral densities. var(φ) in this case decreased in an inverse proportion to the square root of NPIX,L according to the statistical mechanism clarified here. In this way, image processing has a marked effect on the LER/LWR analysis and needs to be much more cared and appropriately applied. All the aforementioned results not only constitute a solid basis of but improve previous empirical instructions for accurate analyses. The most important instruction is to avoid the longitudinal averaging and to crosswise average an optimized number of image pixels consulting the equation derived in this

  15. Accurate Fission Data for Nuclear Safety

    NASA Astrophysics Data System (ADS)

    Solders, A.; Gorelov, D.; Jokinen, A.; Kolhinen, V. S.; Lantz, M.; Mattera, A.; Penttilä, H.; Pomp, S.; Rakopoulos, V.; Rinta-Antila, S.

    2014-05-01

    The Accurate fission data for nuclear safety (AlFONS) project aims at high precision measurements of fission yields, using the renewed IGISOL mass separator facility in combination with a new high current light ion cyclotron at the University of Jyväskylä. The 30 MeV proton beam will be used to create fast and thermal neutron spectra for the study of neutron induced fission yields. Thanks to a series of mass separating elements, culminating with the JYFLTRAP Penning trap, it is possible to achieve a mass resolving power in the order of a few hundred thousands. In this paper we present the experimental setup and the design of a neutron converter target for IGISOL. The goal is to have a flexible design. For studies of exotic nuclei far from stability a high neutron flux (1012 neutrons/s) at energies 1 - 30 MeV is desired while for reactor applications neutron spectra that resembles those of thermal and fast nuclear reactors are preferred. It is also desirable to be able to produce (semi-)monoenergetic neutrons for benchmarking and to study the energy dependence of fission yields. The scientific program is extensive and is planed to start in 2013 with a measurement of isomeric yield ratios of proton induced fission in uranium. This will be followed by studies of independent yields of thermal and fast neutron induced fission of various actinides.

  16. Accurate Prediction of Docked Protein Structure Similarity.

    PubMed

    Akbal-Delibas, Bahar; Pomplun, Marc; Haspel, Nurit

    2015-09-01

    One of the major challenges for protein-protein docking methods is to accurately discriminate nativelike structures. The protein docking community agrees on the existence of a relationship between various favorable intermolecular interactions (e.g. Van der Waals, electrostatic, desolvation forces, etc.) and the similarity of a conformation to its native structure. Different docking algorithms often formulate this relationship as a weighted sum of selected terms and calibrate their weights against specific training data to evaluate and rank candidate structures. However, the exact form of this relationship is unknown and the accuracy of such methods is impaired by the pervasiveness of false positives. Unlike the conventional scoring functions, we propose a novel machine learning approach that not only ranks the candidate structures relative to each other but also indicates how similar each candidate is to the native conformation. We trained the AccuRMSD neural network with an extensive dataset using the back-propagation learning algorithm. Our method achieved predicting RMSDs of unbound docked complexes with 0.4Å error margin. PMID:26335807

  17. How Accurate are SuperCOSMOS Positions?

    NASA Astrophysics Data System (ADS)

    Schaefer, Adam; Hunstead, Richard; Johnston, Helen

    2014-02-01

    Optical positions from the SuperCOSMOS Sky Survey have been compared in detail with accurate radio positions that define the second realisation of the International Celestial Reference Frame (ICRF2). The comparison was limited to the IIIaJ plates from the UK/AAO and Oschin (Palomar) Schmidt telescopes. A total of 1 373 ICRF2 sources was used, with the sample restricted to stellar objects brighter than BJ = 20 and Galactic latitudes |b| > 10°. Position differences showed an rms scatter of 0.16 arcsec in right ascension and declination. While overall systematic offsets were < 0.1 arcsec in each hemisphere, both the systematics and scatter were greater in the north.

  18. MEMS accelerometers in accurate mount positioning systems

    NASA Astrophysics Data System (ADS)

    Mészáros, László; Pál, András.; Jaskó, Attila

    2014-07-01

    In order to attain precise, accurate and stateless positioning of telescope mounts we apply microelectromechanical accelerometer systems (also known as MEMS accelerometers). In common practice, feedback from the mount position is provided by electronic, optical or magneto-mechanical systems or via real-time astrometric solution based on the acquired images. Hence, MEMS-based systems are completely independent from these mechanisms. Our goal is to investigate the advantages and challenges of applying such devices and to reach the sub-arcminute range { that is well smaller than the field-of-view of conventional imaging telescope systems. We present how this sub-arcminute accuracy can be achieved with very cheap MEMS sensors. Basically, these sensors yield raw output within an accuracy of a few degrees. We show what kind of calibration procedures could exploit spherical and cylindrical constraints between accelerometer output channels in order to achieve the previously mentioned accuracy level. We also demonstrate how can our implementation be inserted in a telescope control system. Although this attainable precision is less than both the resolution of telescope mount drive mechanics and the accuracy of astrometric solutions, the independent nature of attitude determination could significantly increase the reliability of autonomous or remotely operated astronomical observations.

  19. Accurate, reliable prototype earth horizon sensor head

    NASA Technical Reports Server (NTRS)

    Schwarz, F.; Cohen, H.

    1973-01-01

    The design and performance is described of an accurate and reliable prototype earth sensor head (ARPESH). The ARPESH employs a detection logic 'locator' concept and horizon sensor mechanization which should lead to high accuracy horizon sensing that is minimally degraded by spatial or temporal variations in sensing attitude from a satellite in orbit around the earth at altitudes in the 500 km environ 1,2. An accuracy of horizon location to within 0.7 km has been predicted, independent of meteorological conditions. This corresponds to an error of 0.015 deg-at 500 km altitude. Laboratory evaluation of the sensor indicates that this accuracy is achieved. First, the basic operating principles of ARPESH are described; next, detailed design and construction data is presented and then performance of the sensor under laboratory conditions in which the sensor is installed in a simulator that permits it to scan over a blackbody source against background representing the earth space interface for various equivalent plant temperatures.

  20. Discretely disordered photonic bandgap structures: a more accurate invariant measure calculation

    NASA Astrophysics Data System (ADS)

    Kissel, Glen J.

    2009-02-01

    In the one-dimensional optical analog to Anderson localization, a periodically layered medium has one or more parameters randomly disordered. Such a randomized system can be modeled by an infinite product of 2x2 random transfer matrices with the upper Lyapunov exponent of the matrix product identified as the localization factor (inverse localization length) for the model. The theorem of Furstenberg allows us, at least theoretically, to calculate this upper Lyapunov exponent. In Furstenberg's formula we not only integrate with respect to the probability measure of the random matrices, but also with respect to the invariant probability measure of the direction of the vector propagated by the random matrices. This invariant measure is difficult to find analytically, and, as a result, the most successful approach is to determine the invariant measure numerically. A Monte Carlo simulation which uses accumulated bin counts to track the direction of the propagated vector through a long chain of random matrices does a good job of estimating the invariant probability measure, but with a level of uncertainty. A potentially more accurate numerical technique by Froyland and Aihara obtains the invariant measure as a left eigenvector of a large sparse matrix containing probability values determined by the action of the random matrices on input vectors. We first apply these two techniques to a random Fibonacci sequence whose Lyapunov exponent was determined by Viswanath. We then demonstrate these techniques on a quarter-wave stack model with binary discrete disorder in layer thickness, and compare results to the continuously disordered counterpart.

  1. Turtle utricle dynamic behavior using a combined anatomically accurate model and experimentally measured hair bundle stiffness

    PubMed Central

    Davis, J.L.; Grant, J.W.

    2014-01-01

    Anatomically correct turtle utricle geometry was incorporated into two finite element models. The geometrically accurate model included appropriately shaped macular surface and otoconial layer, compact gel and column filament (or shear) layer thicknesses and thickness distributions. The first model included a shear layer where the effects of hair bundle stiffness was included as part of the shear layer modulus. This solid model’s undamped natural frequency was matched to an experimentally measured value. This frequency match established a realistic value of the effective shear layer Young’s modulus of 16 Pascals. We feel this is the most accurate prediction of this shear layer modulus and fits with other estimates (Kondrachuk, 2001b). The second model incorporated only beam elements in the shear layer to represent hair cell bundle stiffness. The beam element stiffness’s were further distributed to represent their location on the neuroepithelial surface. Experimentally measured striola hair cell bundles mean stiffness values were used in the striolar region and the mean extrastriola hair cell bundles stiffness values were used in this region. The results from this second model indicated that hair cell bundle stiffness contributes approximately 40% to the overall stiffness of the shear layer– hair cell bundle complex. This analysis shows that high mass saccules, in general, achieve high gain at the sacrifice of frequency bandwidth. We propose the mechanism by which this can be achieved is through increase the otoconial layer mass. The theoretical difference in gain (deflection per acceleration) is shown for saccules with large otoconial layer mass relative to saccules and utricles with small otoconial layer mass. Also discussed is the necessity of these high mass saccules to increase their overall system shear layer stiffness. Undamped natural frequencies and mode shapes for these sensors are shown. PMID:25445820

  2. Accurate Serodetection of Asymptomatic Leishmania donovani Infection by Use of Defined Antigens

    PubMed Central

    Vallur, Aarthy C.; Reinhart, Caroline; Mohamath, Raodoh; Goto, Yasuyuki; Ghosh, Prakash; Mondal, Dinesh; Duthie, Malcolm S.

    2016-01-01

    Infection with Leishmania donovani is typically asymptomatic, but a significant number of individuals may progress to visceral leishmaniasis (VL), a deadly disease that threatens 200 million people in areas where it is endemic. While diagnosis of acute VL has been simplified by the use of cost-effective confirmatory serological tests, similar standardized tools are not widely available for detecting asymptomatic infection, which can be 4 to 20 times more prevalent than active disease. A simple and accurate serological test that is capable of detecting asymptomatic L. donovani infection will be useful for surveillance programs targeting VL control and elimination. To address this unmet need, we evaluated recombinant antigens for their ability to detect serum antibodies in 104 asymptomatic L. donovani-infected individuals (qualified as positive for L. donovani-specific antibodies by direct agglutination test [DAT]) from the Mymensingh district of Bangladesh where VL is hyperendemic. The novel proteins rKR95 and rTR18 possessed the greatest potential and detected 69% of DAT-positive individuals, with rKR95 being more robust in reactivity. Agreement in results for individuals with high DAT responses, who are more likely to progress to VL disease, was 74%. When considered along with rK39, a gold standard antigen that is used to confirm clinical diagnosis of VL but that is now becoming widely used for surveillance, rKR95 and rTR18 conferred a sensitivity of 84% based on a theoretical combined estimate. Our data indicate that incorporating rKR95 and rTR18 with rK39 in serological tests amenable to rapid or high-throughput screening may enable simple and accurate detection of asymptomatic infection. Such tests will be important tools to measure L. donovani infection rates, a primary goal in surveillance and a critical measurement with which to assess elimination programs. PMID:26842701

  3. Metabolic scaling in animals: methods, empirical results, and theoretical explanations.

    PubMed

    White, Craig R; Kearney, Michael R

    2014-01-01

    Life on earth spans a size range of around 21 orders of magnitude across species and can span a range of more than 6 orders of magnitude within species of animal. The effect of size on physiology is, therefore, enormous and is typically expressed by how physiological phenomena scale with mass(b). When b ≠ 1 a trait does not vary in direct proportion to mass and is said to scale allometrically. The study of allometric scaling goes back to at least the time of Galileo Galilei, and published scaling relationships are now available for hundreds of traits. Here, the methods of scaling analysis are reviewed, using examples for a range of traits with an emphasis on those related to metabolism in animals. Where necessary, new relationships have been generated from published data using modern phylogenetically informed techniques. During recent decades one of the most controversial scaling relationships has been that between metabolic rate and body mass and a number of explanations have been proposed for the scaling of this trait. Examples of these mechanistic explanations for metabolic scaling are reviewed, and suggestions made for comparing between them. Finally, the conceptual links between metabolic scaling and ecological patterns are examined, emphasizing the distinction between (1) the hypothesis that size- and temperature-dependent variation among species and individuals in metabolic rate influences ecological processes at levels of organization from individuals to the biosphere and (2) mechanistic explanations for metabolic rate that may explain the size- and temperature-dependence of this trait. PMID:24692144

  4. The undulation force; theoretical results versus experimental demonstrations.

    PubMed

    Wennerström, Håkan; Olsson, Ulf

    2014-06-01

    In 1978 Wolfgang Helfrich published a paper (Helfrich W. Z Naturforsch 1978; 33a:305) where he introduced the notion of an undulation force between bilayers. This is caused by thermal excitations of the bending modes being restricted by the presence of neighboring layers. Although there is now a consensus on the qualitative picture put forward by Helfrich there is still a debate concerning the quantitative aspects. We discuss in particular the distance dependence of the interaction and also the value of the numerical coefficient of the force law derived by Helfrich. PMID:24607002

  5. Electrostatics of phosphoinositide bilayer membranes. Theoretical and experimental results.

    PubMed Central

    Langner, M; Cafiso, D; Marcelja, S; McLaughlin, S

    1990-01-01

    We made fluorescence, electron paramagnetic resonance (EPR), electrophoretic mobility, and ionizing electrode measurements to study the effect of the monovalent lipid phosphatidylinositol (PI) and the trivalent lipid phosphatidylinositol 4,5-bisphosphate (PIP2) on the electrostatic potential adjacent to bilayer membranes. When the membranes were formed from mixtures of PI and the zwitterionic lipid phosphatidylcholine (PC), the Gouy-Chapman-Stern (GCS) theory described adequately the dependence of potential on distance (0, 1, 2 nm) from the membrane, mole % negative lipid, and [KCI]. Furthermore, all EPR and fluorescence probes reported identical surface potentials with a PC/PI membrane. With PC/PIP2 membranes, however, the anionic (coion) probes reported less negative potentials than the cationic (counterion) probes; the deviations from the GCS theory were greater for the coions than the counterions. Discreteness-of-charge theories based on the Poisson-Boltzmann equation incorrectly predict that deviations from the GCS theory should be greater for counterions than for coions. We discuss a consistent statistical mechanical theory that takes into account three effects ignored in the GCS theory: the finite size of the ions in the double layer, the electrical interaction between pairs of ions (correlation effects), and the mobile discrete nature of the surface charges. This theory correctly predicts that deviations from GCS theory should be negligible for monovalent lipids, significant for trivalent lipids, and greater for coions than for counterions. PMID:2156577

  6. A robust and accurate formulation of molecular and colloidal electrostatics.

    PubMed

    Sun, Qiang; Klaseboer, Evert; Chan, Derek Y C

    2016-08-01

    This paper presents a re-formulation of the boundary integral method for the Debye-Hückel model of molecular and colloidal electrostatics that removes the mathematical singularities that have to date been accepted as an intrinsic part of the conventional boundary integral equation method. The essence of the present boundary regularized integral equation formulation consists of subtracting a known solution from the conventional boundary integral method in such a way as to cancel out the singularities associated with the Green's function. This approach better reflects the non-singular physical behavior of the systems on boundaries with the benefits of the following: (i) the surface integrals can be evaluated accurately using quadrature without any need to devise special numerical integration procedures, (ii) being able to use quadratic or spline function surface elements to represent the surface more accurately and the variation of the functions within each element is represented to a consistent level of precision by appropriate interpolation functions, (iii) being able to calculate electric fields, even at boundaries, accurately and directly from the potential without having to solve hypersingular integral equations and this imparts high precision in calculating the Maxwell stress tensor and consequently, intermolecular or colloidal forces, (iv) a reliable way to handle geometric configurations in which different parts of the boundary can be very close together without being affected by numerical instabilities, therefore potentials, fields, and forces between surfaces can be found accurately at surface separations down to near contact, and (v) having the simplicity of a formulation that does not require complex algorithms to handle singularities will result in significant savings in coding effort and in the reduction of opportunities for coding errors. These advantages are illustrated using examples drawn from molecular and colloidal electrostatics. PMID:27497538

  7. A robust and accurate formulation of molecular and colloidal electrostatics

    NASA Astrophysics Data System (ADS)

    Sun, Qiang; Klaseboer, Evert; Chan, Derek Y. C.

    2016-08-01

    This paper presents a re-formulation of the boundary integral method for the Debye-Hückel model of molecular and colloidal electrostatics that removes the mathematical singularities that have to date been accepted as an intrinsic part of the conventional boundary integral equation method. The essence of the present boundary regularized integral equation formulation consists of subtracting a known solution from the conventional boundary integral method in such a way as to cancel out the singularities associated with the Green's function. This approach better reflects the non-singular physical behavior of the systems on boundaries with the benefits of the following: (i) the surface integrals can be evaluated accurately using quadrature without any need to devise special numerical integration procedures, (ii) being able to use quadratic or spline function surface elements to represent the surface more accurately and the variation of the functions within each element is represented to a consistent level of precision by appropriate interpolation functions, (iii) being able to calculate electric fields, even at boundaries, accurately and directly from the potential without having to solve hypersingular integral equations and this imparts high precision in calculating the Maxwell stress tensor and consequently, intermolecular or colloidal forces, (iv) a reliable way to handle geometric configurations in which different parts of the boundary can be very close together without being affected by numerical instabilities, therefore potentials, fields, and forces between surfaces can be found accurately at surface separations down to near contact, and (v) having the simplicity of a formulation that does not require complex algorithms to handle singularities will result in significant savings in coding effort and in the reduction of opportunities for coding errors. These advantages are illustrated using examples drawn from molecular and colloidal electrostatics.

  8. Predicting excitonic gaps of semiconducting single-walled carbon nanotubes from a field theoretic analysis

    DOE PAGESBeta

    Konik, Robert M.; Sfeir, Matthew Y.; Misewich, James A.

    2015-02-17

    We demonstrate that a non-perturbative framework for the treatment of the excitations of single walled carbon nanotubes based upon a field theoretic reduction is able to accurately describe experiment observations of the absolute values of excitonic energies. This theoretical framework yields a simple scaling function from which the excitonic energies can be read off. This scaling function is primarily determined by a single parameter, the charge Luttinger parameter of the tube, which is in turn a function of the tube chirality, dielectric environment, and the tube's dimensions, thus expressing disparate influences on the excitonic energies in a unified fashion. Asmore » a result, we test this theory explicitly on the data reported in [NanoLetters 5, 2314 (2005)] and [Phys. Rev. B 82, 195424 (2010)] and so demonstrate the method works over a wide range of reported excitonic spectra.« less

  9. Predicting excitonic gaps of semiconducting single-walled carbon nanotubes from a field theoretic analysis

    SciTech Connect

    Konik, Robert M.; Sfeir, Matthew Y.; Misewich, James A.

    2015-02-17

    We demonstrate that a non-perturbative framework for the treatment of the excitations of single walled carbon nanotubes based upon a field theoretic reduction is able to accurately describe experiment observations of the absolute values of excitonic energies. This theoretical framework yields a simple scaling function from which the excitonic energies can be read off. This scaling function is primarily determined by a single parameter, the charge Luttinger parameter of the tube, which is in turn a function of the tube chirality, dielectric environment, and the tube's dimensions, thus expressing disparate influences on the excitonic energies in a unified fashion. As a result, we test this theory explicitly on the data reported in [NanoLetters 5, 2314 (2005)] and [Phys. Rev. B 82, 195424 (2010)] and so demonstrate the method works over a wide range of reported excitonic spectra.

  10. Accurate restoration of DNA sequences. Progress report

    SciTech Connect

    Churchill, G.A.

    1994-05-01

    The primary of this project are the development of (1) a general stochastic model for DNA sequencing errors (2) algorithms to restore the original DNA sequence and (3) statistical methods to assess the accuracy of this restoration. A secondary objective is to develop new algorithms for fragment assembly. Initially a stochastic model that assumes errors are independent and uniformly distributed will be developed. Generalizations of the basic model will be developed to account for (1) decay of accuracy along fragments, (2) variable error rates among fragments, (3) sequence dependent errors (e.g. homopolymeric, runs), and (4) strand--specific systematic errors (e.g. compressions). The emphasis of this project will be the development of a theoretical basis for determining sequence accuracy. However, new algorithms are proposed and these will be implemented as software (in the C programming language). This software will be tested using real and simulated data. It will be modular in design and will be made available for distribution to the scientific community.

  11. Accurate simulation of optical properties in dyes.

    PubMed

    Jacquemin, Denis; Perpète, Eric A; Ciofini, Ilaria; Adamo, Carlo

    2009-02-17

    Since Antiquity, humans have produced and commercialized dyes. To this day, extraction of natural dyes often requires lengthy and costly procedures. In the 19th century, global markets and new industrial products drove a significant effort to synthesize artificial dyes, characterized by low production costs, huge quantities, and new optical properties (colors). Dyes that encompass classes of molecules absorbing in the UV-visible part of the electromagnetic spectrum now have a wider range of applications, including coloring (textiles, food, paintings), energy production (photovoltaic cells, OLEDs), or pharmaceuticals (diagnostics, drugs). Parallel to the growth in dye applications, researchers have increased their efforts to design and synthesize new dyes to customize absorption and emission properties. In particular, dyes containing one or more metallic centers allow for the construction of fairly sophisticated systems capable of selectively reacting to light of a given wavelength and behaving as molecular devices (photochemical molecular devices, PMDs).Theoretical tools able to predict and interpret the excited-state properties of organic and inorganic dyes allow for an efficient screening of photochemical centers. In this Account, we report recent developments defining a quantitative ab initio protocol (based on time-dependent density functional theory) for modeling dye spectral properties. In particular, we discuss the importance of several parameters, such as the methods used for electronic structure calculations, solvent effects, and statistical treatments. In addition, we illustrate the performance of such simulation tools through case studies. We also comment on current weak points of these methods and ways to improve them. PMID:19113946

  12. Sampling designs matching species biology produce accurate and affordable abundance indices.

    PubMed

    Harris, Grant; Farley, Sean; Russell, Gareth J; Butler, Matthew J; Selinger, Jeff

    2013-01-01

    Wildlife biologists often use grid-based designs to sample animals and generate abundance estimates. Although sampling in grids is theoretically sound, in application, the method can be logistically difficult and expensive when sampling elusive species inhabiting extensive areas. These factors make it challenging to sample animals and meet the statistical assumption of all individuals having an equal probability of capture. Violating this assumption biases results. Does an alternative exist? Perhaps by sampling only where resources attract animals (i.e., targeted sampling), it would provide accurate abundance estimates more efficiently and affordably. However, biases from this approach would also arise if individuals have an unequal probability of capture, especially if some failed to visit the sampling area. Since most biological programs are resource limited, and acquiring abundance data drives many conservation and management applications, it becomes imperative to identify economical and informative sampling designs. Therefore, we evaluated abundance estimates generated from grid and targeted sampling designs using simulations based on geographic positioning system (GPS) data from 42 Alaskan brown bears (Ursus arctos). Migratory salmon drew brown bears from the wider landscape, concentrating them at anadromous streams. This provided a scenario for testing the targeted approach. Grid and targeted sampling varied by trap amount, location (traps placed randomly, systematically or by expert opinion), and traps stationary or moved between capture sessions. We began by identifying when to sample, and if bears had equal probability of capture. We compared abundance estimates against seven criteria: bias, precision, accuracy, effort, plus encounter rates, and probabilities of capture and recapture. One grid (49 km(2) cells) and one targeted configuration provided the most accurate results. Both placed traps by expert opinion and moved traps between capture sessions

  13. Sampling designs matching species biology produce accurate and affordable abundance indices

    PubMed Central

    Farley, Sean; Russell, Gareth J.; Butler, Matthew J.; Selinger, Jeff

    2013-01-01

    Wildlife biologists often use grid-based designs to sample animals and generate abundance estimates. Although sampling in grids is theoretically sound, in application, the method can be logistically difficult and expensive when sampling elusive species inhabiting extensive areas. These factors make it challenging to sample animals and meet the statistical assumption of all individuals having an equal probability of capture. Violating this assumption biases results. Does an alternative exist? Perhaps by sampling only where resources attract animals (i.e., targeted sampling), it would provide accurate abundance estimates more efficiently and affordably. However, biases from this approach would also arise if individuals have an unequal probability of capture, especially if some failed to visit the sampling area. Since most biological programs are resource limited, and acquiring abundance data drives many conservation and management applications, it becomes imperative to identify economical and informative sampling designs. Therefore, we evaluated abundance estimates generated from grid and targeted sampling designs using simulations based on geographic positioning system (GPS) data from 42 Alaskan brown bears (Ursus arctos). Migratory salmon drew brown bears from the wider landscape, concentrating them at anadromous streams. This provided a scenario for testing the targeted approach. Grid and targeted sampling varied by trap amount, location (traps placed randomly, systematically or by expert opinion), and traps stationary or moved between capture sessions. We began by identifying when to sample, and if bears had equal probability of capture. We compared abundance estimates against seven criteria: bias, precision, accuracy, effort, plus encounter rates, and probabilities of capture and recapture. One grid (49 km2 cells) and one targeted configuration provided the most accurate results. Both placed traps by expert opinion and moved traps between capture sessions, which

  14. Theoretical studies of Bose-Einstein condensates

    NASA Astrophysics Data System (ADS)

    Das, Kunal Kashyap

    This thesis is a theoretical study of Bose-Einstein Condensation (BEC) in harmonically-trapped, weakly-interacting dilute gases. The motivation for this study is the experimental realization of BEC in trapped alkali gases since 1995. The weak inter-particle interactions and diluteness of the gases allow for a fairly accurate mean-field treatment and justifies a discrete quasi-particle description as we use in this work. This thesis considers three specific topics in the rapidly growing field of BEC theory: (i) interference effects in BEC, (ii) interaction-induced energy shifts and damping of excitations of condensates and (iii) the properties of highly anisotropic condensates. The results are summarized here: i. We show that if two multiply occupied boson modes are in eigenstates of the Hermitian relative phase operator, then the visibility of fringes formed by the interference between the modes is necessarily less than unity. For large total occupation numbers the visibility V ≤ pi/4. States with definite relative phase and unit visibility do exist. They are related to coherent states and are not orthogonal (not eigenstates of a Hermitian phase operator). This visibility limitation may make it possible to investigate experimentally the physical role of the relative phase eigenstates in interference measurements on BEC. ii. We evaluate analytically the asymptotic energy shifts of the high energy Bogoliubov quasi-particle modes. In spherical geometry, those modes display a 1/ n dependence on their number of radial nodes n but only a weak dependence on their angular momenta l. We obtain similar results for cylindrical geometry. We derive an implicit equation for the widths or decay rates gamma of the modes from an assumption of exponential decay. We use the equation to do a detailed numerical study of the trends in the behavior of the widths as a function of temperature, energy, particle number and scattering lengths. In particular, we find that widths due to

  15. Comparison of wind tunnel test results at free stream Mach 0.7 with results from the Boeing TEA-230 subsonic flow method. [wing flow method tests

    NASA Technical Reports Server (NTRS)

    Mohn, L. W.

    1975-01-01

    The use of the Boeing TEA-230 Subsonic Flow Analysis method as a primary design tool in the development of cruise overwing nacelle configurations is presented. Surface pressure characteristics at 0.7 Mach number were determined by the TEA-230 method for a selected overwing flow-through nacelle configuration. Results of this analysis show excellent overall agreement with corresponding wind tunnel data. Effects of the presence of the nacelle on the wing pressure field were predicted accurately by the theoretical method. Evidence is provided that differences between theoretical and experimental pressure distributions in the present study would not result in significant discrepancies in the nacelle lines or nacelle drag estimates.

  16. How flatbed scanners upset accurate film dosimetry.

    PubMed

    van Battum, L J; Huizenga, H; Verdaasdonk, R M; Heukelom, S

    2016-01-21

    Film is an excellent dosimeter for verification of dose distributions due to its high spatial resolution. Irradiated film can be digitized with low-cost, transmission, flatbed scanners. However, a disadvantage is their lateral scan effect (LSE): a scanner readout change over its lateral scan axis. Although anisotropic light scattering was presented as the origin of the LSE, this paper presents an alternative cause. Hereto, LSE for two flatbed scanners (Epson 1680 Expression Pro and Epson 10000XL), and Gafchromic film (EBT, EBT2, EBT3) was investigated, focused on three effects: cross talk, optical path length and polarization. Cross talk was examined using triangular sheets of various optical densities. The optical path length effect was studied using absorptive and reflective neutral density filters with well-defined optical characteristics (OD range 0.2-2.0). Linear polarizer sheets were used to investigate light polarization on the CCD signal in absence and presence of (un)irradiated Gafchromic film. Film dose values ranged between 0.2 to 9 Gy, i.e. an optical density range between 0.25 to 1.1. Measurements were performed in the scanner's transmission mode, with red-green-blue channels. LSE was found to depend on scanner construction and film type. Its magnitude depends on dose: for 9 Gy increasing up to 14% at maximum lateral position. Cross talk was only significant in high contrast regions, up to 2% for very small fields. The optical path length effect introduced by film on the scanner causes 3% for pixels in the extreme lateral position. Light polarization due to film and the scanner's optical mirror system is the main contributor, different in magnitude for the red, green and blue channel. We concluded that any Gafchromic EBT type film scanned with a flatbed scanner will face these optical effects. Accurate dosimetry requires correction of LSE, therefore, determination of the LSE per color channel and dose delivered to the film. PMID:26689962

  17. Towards Accurate Application Characterization for Exascale (APEX)

    SciTech Connect

    Hammond, Simon David

    2015-09-01

    Sandia National Laboratories has been engaged in hardware and software codesign activities for a number of years, indeed, it might be argued that prototyping of clusters as far back as the CPLANT machines and many large capability resources including ASCI Red and RedStorm were examples of codesigned solutions. As the research supporting our codesign activities has moved closer to investigating on-node runtime behavior a nature hunger has grown for detailed analysis of both hardware and algorithm performance from the perspective of low-level operations. The Application Characterization for Exascale (APEX) LDRD was a project concieved of addressing some of these concerns. Primarily the research was to intended to focus on generating accurate and reproducible low-level performance metrics using tools that could scale to production-class code bases. Along side this research was an advocacy and analysis role associated with evaluating tools for production use, working with leading industry vendors to develop and refine solutions required by our code teams and to directly engage with production code developers to form a context for the application analysis and a bridge to the research community within Sandia. On each of these accounts significant progress has been made, particularly, as this report will cover, in the low-level analysis of operations for important classes of algorithms. This report summarizes the development of a collection of tools under the APEX research program and leaves to other SAND and L2 milestone reports the description of codesign progress with Sandia’s production users/developers.

  18. How flatbed scanners upset accurate film dosimetry

    NASA Astrophysics Data System (ADS)

    van Battum, L. J.; Huizenga, H.; Verdaasdonk, R. M.; Heukelom, S.

    2016-01-01

    Film is an excellent dosimeter for verification of dose distributions due to its high spatial resolution. Irradiated film can be digitized with low-cost, transmission, flatbed scanners. However, a disadvantage is their lateral scan effect (LSE): a scanner readout change over its lateral scan axis. Although anisotropic light scattering was presented as the origin of the LSE, this paper presents an alternative cause. Hereto, LSE for two flatbed scanners (Epson 1680 Expression Pro and Epson 10000XL), and Gafchromic film (EBT, EBT2, EBT3) was investigated, focused on three effects: cross talk, optical path length and polarization. Cross talk was examined using triangular sheets of various optical densities. The optical path length effect was studied using absorptive and reflective neutral density filters with well-defined optical characteristics (OD range 0.2-2.0). Linear polarizer sheets were used to investigate light polarization on the CCD signal in absence and presence of (un)irradiated Gafchromic film. Film dose values ranged between 0.2 to 9 Gy, i.e. an optical density range between 0.25 to 1.1. Measurements were performed in the scanner’s transmission mode, with red-green-blue channels. LSE was found to depend on scanner construction and film type. Its magnitude depends on dose: for 9 Gy increasing up to 14% at maximum lateral position. Cross talk was only significant in high contrast regions, up to 2% for very small fields. The optical path length effect introduced by film on the scanner causes 3% for pixels in the extreme lateral position. Light polarization due to film and the scanner’s optical mirror system is the main contributor, different in magnitude for the red, green and blue channel. We concluded that any Gafchromic EBT type film scanned with a flatbed scanner will face these optical effects. Accurate dosimetry requires correction of LSE, therefore, determination of the LSE per color channel and dose delivered to the film.

  19. Theoretical motions of hydrofoil systems

    NASA Technical Reports Server (NTRS)

    Imlay, Frederick H

    1948-01-01

    Results are presented of an investigation that has been undertaken to develop theoretical methods of treating the motions of hydrofoil systems and to determine some of the important parameters. Variations of parameters include three distributions of area between the hydrofoils, two rates of change of downwash angle with angle of attack, three depths of immersion, two dihedral angles, two rates of change of lift with immersion, three longitudinal hydrofoil spacings, two radii of gyration in pitching, and various horizontal and vertical locations of the center of gravity. Graphs are presented to show locations of the center of gravity for stable motion, values of the stability roots, and motions following the sudden application of a vertical force or a pitching moment to the hydrofoil system for numerous sets of values of the parameters.

  20. Research in Theoretical Particle Physics

    SciTech Connect

    Ralston, John P.

    2013-07-28

    This document is the final report on activity of the University of Kansas theory group supported under DOE Grant Number DE-FG02-04ER14308, ending April 30, 3013. The report covers the most recent three year period period May 1, 2010-April 30, 2013. Faculty supported by the grant during the period were Danny Marfatia (co-I), Douglas McKay (emeritus) and John Ralston (PI). The group's research topics and accomplishments covered numerous different topics subsumed under the {\\it the Energy Frontier, the Intensity Frontier}, and {\\it the Cosmic Frontier}. Many theoretical and experimental results related to the Standard Model and models of new physics were published during the reporting period. The group's research emphasis has been on challenging and confronting {\\it Anything that is Observable} about the physical Universe.

  1. Theoretical Characterization of Oxoanion, XOmn-, Solvation

    SciTech Connect

    Camaioni, Donald M.; Dupuis, Michel; Bentley, John ..

    2003-07-31

    We propose an empirically-derived cavity definition scheme that permits the prediction of accurate solvation energies of oxoanions using a COSMO dielectric continuum model of solvation. Assuming a cavity made up of interlocked atomic spheres, the radii are given by simple, empirically-derived, expressions involving effective atomic charges of the solute atoms that fit the solute molecular electrostatic potential (from DFT calculations), and a bond length-dependent factor to account for atomic size and hybridization. We illustrate the new scheme for the case of oxoanions. The expression for the atomic radii of the terminal oxygen atoms is based on a training set that included only O-, O2-, and O2. The expression for the radius of the central atom is based on a limited training set made of O3-, NO2-, HCO2-, NO3-, ClO2-, O3, NO2, CO2, ClO2, and SO2. The scheme is applied to several oxoanions outside the training sets, such as CO2-, CO3-, CO32-, NO32-, SO2-, ClO3-, and ClO4-. The predicted solvation energies and half-reaction potentials are in close agreement with experiment. The new cavity scheme shows substantial qualitative differences from other previously proposed schemes. For example in contrast to the widely used UAHF scheme that assigns small radii to the central atoms of these oxoanions, our new scheme assigns large radii. This difference is put on a firm theoretical basis in the case of nitrate NO3- through an analysis of the molecular electrostatic potential of the nitrate ion and an analysis of its interaction with a `solvent? water molecule. In spite of a large positive partial charge assigned to nitrogen in nitrate ion, the water `solvent? molecule remains acting as an H-bond donor in the region of the central N-atom as a result of the electrostatic potential of the anion, although the water-nitrate interaction in that region is weaker than near the terminal O atoms. From these results we surmise that the solvent molecules remain further away from the

  2. The Basic Theoretical Framework

    NASA Astrophysics Data System (ADS)

    Loeb, Abraham

    Cosmology is by now a mature experimental science. We are privileged to live at a time when the story of genesis (how the Universe started and developed) can be critically explored by direct observations. Looking deep into the Universe through powerful telescopes, we can see images of the Universe when it was younger because of the finite time it takes light to travel to us from distant sources. Existing data sets include an image of the Universe when it was 0.4 million years old (in the form of the cosmic microwave background), as well as images of individual galaxies when the Universe was older than a billion years. But there is a serious challenge: in between these two epochs was a period when the Universe was dark, stars had not yet formed, and the cosmic microwave background no longer traced the distribution of matter. And this is precisely the most interesting period, when the primordial soup evolved into the rich zoo of objects we now see. The observers are moving ahead along several fronts. The first involves the construction of large infrared telescopes on the ground and in space, that will provide us with new photos of the first galaxies. Current plans include ground-based telescopes which are 24-42 m in diameter, and NASA's successor to the Hubble Space Telescope, called the James Webb Space Telescope. In addition, several observational groups around the globe are constructing radio arrays that will be capable of mapping the three-dimensional distribution of cosmic hydrogen in the infant Universe. These arrays are aiming to detect the long-wavelength (redshifted 21-cm) radio emission from hydrogen atoms. The images from these antenna arrays will reveal how the non-uniform distribution of neutral hydrogen evolved with cosmic time and eventually was extinguished by the ultra-violet radiation from the first galaxies. Theoretical research has focused in recent years on predicting the expected signals for the above instruments and motivating these ambitious

  3. The cost of forming more accurate impressions: accuracy-motivated perceivers see the personality of others more distinctively but less normatively than perceivers without an explicit goal.

    PubMed

    Biesanz, Jeremy C; Human, Lauren J

    2010-04-01

    Does the motivation to form accurate impressions actually improve accuracy? The present work extended Kenny's (1991, 1994) weighted-average model (WAM)--a theoretical model of the factors that influence agreement among personality judgments--to examine two components of interpersonal perception: distinctive and normative accuracy. WAM predicts that an accuracy motivation should enhance distinctive accuracy but decrease normative accuracy. In other words, the impressions of a perceiver with an accuracy motivation will correspond more with the target person's unique characteristics and less with the characteristics of the average person. Perceivers randomly assigned to receive the social goal of forming accurate impressions, which was communicated through a single-sentence instruction, achieved higher levels of distinctive self-other agreement but lower levels of normative agreement compared with perceivers not given an explicit impression-formation goal. The results suggest that people motivated to form accurate impressions do indeed become more accurate, but at the cost of seeing others less normatively and, in particular, less positively. PMID:20424106

  4. Accurate method for measurement of pipe wall thickness using a circumferential guided wave generated and detected by a pair of noncontact transducers

    NASA Astrophysics Data System (ADS)

    Nishino, H.; Taniguchi, Y.; Yoshida, K.

    2012-05-01

    A noncontact method of an accurate estimation of a pipe wall thickness using a circumferential (C-) Lamb wave is presented. The C-Lamb waves circling along the circumference of pipes are transmitted and received by the critical angle method using a pair of noncontact air-coupled ultrasonic transducers. For the accurate estimation of a pipe wall thickness, the accurate measurement of the angular wave number that changes minutely owing to the thickness must be achieved. To achieve the accurate measurement, a large number of tone-burst cycles are used so as to superpose the C-Lamb wave on itself along its circumferential orbit. In this setting, the amplitude of the superposed region changes considerably with the angular wave number, from which the wall thickness can be estimated. This paper presents the principle of the method and experimental verifications. As results of the experimental verifications, it was confirmed that the maximum error between the estimates and the theoretical model was less than 10 micrometers.

  5. Theoretical Status of the RHIC Program

    SciTech Connect

    Jalilian-Marian, Jamal

    2006-09-25

    Since the beginning of its operation, the Relativistic Heavy Ion Collider (RHIC) at the Brookhaven National Lab has produced a wealth of exciting and interesting results. I give a brief overview of the theoretical aspects of the main results from the RHIC program.

  6. Beam Profile Monitor With Accurate Horizontal And Vertical Beam Profiles

    DOEpatents

    Havener, Charles C [Knoxville, TN; Al-Rejoub, Riad [Oak Ridge, TN

    2005-12-26

    A widely used scanner device that rotates a single helically shaped wire probe in and out of a particle beam at different beamline positions to give a pair of mutually perpendicular beam profiles is modified by the addition of a second wire probe. As a result, a pair of mutually perpendicular beam profiles is obtained at a first beamline position, and a second pair of mutually perpendicular beam profiles is obtained at a second beamline position. The simple modification not only provides more accurate beam profiles, but also provides a measurement of the beam divergence and quality in a single compact device.

  7. Accurate and Sensitive Peptide Identification with Mascot Percolator

    PubMed Central

    Brosch, Markus; Yu, Lu; Hubbard, Tim; Choudhary, Jyoti

    2009-01-01

    Sound scoring methods for sequence database search algorithms such as Mascot and Sequest are essential for sensitive and accurate peptide and protein identifications from proteomic tandem mass spectrometry data. In this paper, we present a software package that interfaces Mascot with Percolator, a well performing machine learning method for rescoring database search results, and demonstrate it to be amenable for both low and high accuracy mass spectrometry data, outperforming all available Mascot scoring schemes as well as providing reliable significance measures. Mascot Percolator can be readily used as a stand alone tool or integrated into existing data analysis pipelines. PMID:19338334

  8. Guided resonances on lithium niobate for extremely small electric field detection investigated by accurate sensitivity analysis.

    PubMed

    Qiu, Wentao; Ndao, Abdoulaye; Lu, Huihui; Bernal, Maria-Pilar; Baida, Fadi Issam

    2016-09-01

    We present a theoretical study of guided resonances (GR) on a thin film lithium niobate rectangular lattice photonic crystal by band diagram calculations and 3D Finite Difference Time Domain (FDTD) transmission investigations which cover a broad range of parameters. A photonic crystal with an active zone as small as 13μm×13μm×0.7μm can be easily designed to obtain a resonance Q value in the order of 1000. These resonances are then employed in electric field (E-field) sensing applications exploiting the electro optic (EO) effect of lithium niobate. A local field factor that is calculated locally for each FDTD cell is proposed to accurately estimate the sensitivity of GR based E-field sensor. The local field factor allows well agreement between simulations and reported experimental data therefore providing a valuable method in optimizing the GR structure to obtain high sensitivities. When these resonances are associated with sub-picometer optical spectrum analyzer and high field enhancement antenna design, an E-field probe with a sensitivity of 50 μV/m could be achieved. The results of our simulations could be also exploited in other EO based applications such as EEG (Electroencephalography) or ECG (Electrocardiography) probe and E-field frequency detector with an 'invisible' probe to the field being detected etc. PMID:27607627

  9. An accurate and efficient Lagrangian sub-grid model for multi-particle dispersion

    NASA Astrophysics Data System (ADS)

    Toschi, Federico; Mazzitelli, Irene; Lanotte, Alessandra S.

    2014-11-01

    Many natural and industrial processes involve the dispersion of particle in turbulent flows. Despite recent theoretical progresses in the understanding of particle dynamics in simple turbulent flows, complex geometries often call for numerical approaches based on eulerian Large Eddy Simulation (LES). One important issue related to the Lagrangian integration of tracers in under-resolved velocity fields is connected to the lack of spatial correlations at unresolved scales. Here we propose a computationally efficient Lagrangian model for the sub-grid velocity of tracers dispersed in statistically homogeneous and isotropic turbulent flows. The model incorporates the multi-scale nature of turbulent temporal and spatial correlations that are essential to correctly reproduce the dynamics of multi-particle dispersion. The new model is able to describe the Lagrangian temporal and spatial correlations in clouds of particles. In particular we show that pairs and tetrads dispersion compare well with results from Direct Numerical Simulations of statistically isotropic and homogeneous 3d turbulence. This model may offer an accurate and efficient way to describe multi-particle dispersion in under resolved turbulent velocity fields such as the one employed in eulerian LES. This work is part of the research programmes FP112 of the Foundation for Fundamental Research on Matter (FOM), which is part of the Netherlands Organisation for Scientific Research (NWO). We acknowledge support from the EU COST Action MP0806.

  10. The determination of accurate dipole polarizabilities alpha and gamma for the noble gases

    NASA Technical Reports Server (NTRS)

    Rice, Julia E.; Taylor, Peter R.; Lee, Timothy J.; Almloef, Jan

    1989-01-01

    The static dipole polarizabilities alpha and gamma for the noble gases helium through xenon were determined using large flexible one-particle basis sets in conjunction with high-level treatments of electron correlation. The electron correlation methods include single and double excitation coupled-cluster theory (CCSD), an extension of CCSD that includes a perturbational estimate of connected triple excitations, CCSD(T), and second order perturbation theory (MP2). The computed alpha and gamma values are estimated to be accurate to within a few percent. Agreement with experimental data for the static hyperpolarizability gamma is good for neon and xenon, but for argon and krypton the differences are larger than the combined theoretical and experimental uncertainties. Based on our calculations, we suggest that the experimental value of gamma for argon is too low; adjusting this value would bring the experimental value of gamma for krypton into better agreement with our computed result. The MP2 values for the polarizabilities of neon, argon, krypton and zenon are in reasonabe agreement with the CCSD and CCSD(T) values, suggesting that this less expensive method may be useful in studies of polarizabilities for larger systems.

  11. Accurate object tracking system by integrating texture and depth cues

    NASA Astrophysics Data System (ADS)

    Chen, Ju-Chin; Lin, Yu-Hang

    2016-03-01

    A robust object tracking system that is invariant to object appearance variations and background clutter is proposed. Multiple instance learning with a boosting algorithm is applied to select discriminant texture information between the object and background data. Additionally, depth information, which is important to distinguish the object from a complicated background, is integrated. We propose two depth-based models that can compensate texture information to cope with both appearance variants and background clutter. Moreover, in order to reduce the risk of drifting problem increased for the textureless depth templates, an update mechanism is proposed to select more precise tracking results to avoid incorrect model updates. In the experiments, the robustness of the proposed system is evaluated and quantitative results are provided for performance analysis. Experimental results show that the proposed system can provide the best success rate and has more accurate tracking results than other well-known algorithms.

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

    DOE PAGESBeta

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

    2015-04-14

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

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

    SciTech Connect

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

    2015-04-14

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

  14. Theoretical study of the bond dissociation energies of methanol

    NASA Technical Reports Server (NTRS)

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

    1992-01-01

    A theoretical study of the bond dissociation energies for H2O and CH3OH is presented. The C-H and O-H bond energies are computed accurately with the modified coupled-pair functional method using a large basis set. For these bonds, an accuracy of +/- 2 kcal/mol is achieved, which is consistent with the C-H and C-C single bond energies of other molecules. The C-O bond is much more difficult to compute accurately because it requires higher levels of correlation treatment and more extensive one-particle basis sets.

  15. Approximating the detection limit of an infrared spectroscopic imaging microscope operating in an attenuated total reflection (ATR) modality: theoretical and empirical results for an instrument using a linear array detector and a 1.5 millimeter germanium hemisphere internal reflection element.

    PubMed

    Lanzarotta, Adam

    2015-01-01

    Theoretical and empirical detection limits have been estimated for aripiprazole (analyte) in alpha lactose monohydrate (matrix model pharmaceutical formulation) using a micro-attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopic imaging instrument equipped with a linear array detector and a 1.5 mm germanium hemisphere internal reflection element (IRE). The instrument yielded a theoretical detection limit of 0.0035% (35 parts per million (ppm)) when operating under diffraction-limited conditions, which was 49 times lower than what was achieved with a traditional macro-ATR instrument operating under practical conditions (0.17%, 1700 ppm). However, these results may not be achievable for most analyses because the detection limits will be particle size limited, rather than diffraction limited, for mixtures with average particle diameters greater than 8.3 μm (most pharmaceutical samples). For example, a theoretical detection limit of 0.028% (280 ppm) was calculated for an experiment operating under particle size-limited conditions where the average particle size was 23.4 μm. These conditions yielded a detection limit of 0.022% (220 ppm) when measured empirically, which was close to the theoretical value and only eight times lower than that of a faster, more simplistic macro-ATR instrument. Considering the longer data acquisition and processing times characteristic of the micro-ATR imaging approach (minutes or even hours versus seconds), the cost-benefit ratio may not often be favorable for the analysis of analytes in matrices that exhibit only a few overlapping absorptions (low-interfering matrices such as alpha lactose monohydrate) using this technique compared to what can be achieved using macro-ATR. However, the advantage was significant for detecting analytes in more complex matrices (those that exhibited several overlapping absorptions with the analyte) because the detection limit of the macro-ATR approach was highly formulation

  16. Theoretical horizontal-branch evolution

    NASA Technical Reports Server (NTRS)

    Sweigart, Allen V.

    1987-01-01

    The general features of the theoretical evolution of canonical horizontal-branch (HB) stars are briefly reviewed with specific emphasis on the track morphology in the HR diagram and the determination of the globular cluster helium abundance. The observational evidence for the occurrence of semiconvection is discussed together with some remaining theoretical uncertainty.

  17. Theoretical challenges in Double Beta Decay

    NASA Astrophysics Data System (ADS)

    Stoica, Sabin

    2016-05-01

    The study of the double beta decay (DBD), particularly the neutrino less decay mode, is of great interest for testing the lepton number conservation (LNC) and getting information about neutrino properties, as the neutrinos character (Dirac or Majorana particles?), their absolute mass and hierarchy, etc. [1]-[2]. To make predictions of the DBD lifetimes and put constraints on the neutrino parameters, one needs accurate calculations of the nuclear matrix elements (NME) and phase space factors (PSF) entering the DBD lifetime expressions. In this paper I present recent calculations of these quantities, performed with approaches developed by our group. Then, I compare the theoretical predictions for the two-neutrino (2v) DBD lifetimes, for the most experimentally interesting nuclei, with the experimental ones, and comment on the reliability of the neutrinoless (0v) DBD calculations.

  18. Analysis of a theoretically optimized transonic airfoil

    NASA Technical Reports Server (NTRS)

    Lores, M. E.; Burdges, K. P.; Shrewsbury, G. D.

    1978-01-01

    Numerical optimization was used in conjunction with an inviscid, full potential equation, transonic flow analysis computer code to design an upper surface contour for a conventional airfoil to improve its supercritical performance. The modified airfoil was tested in a compressible flow wind tunnel. The modified airfoil's performance was evaluated by comparison with test data for the baseline airfoil and for an airfoil developed by optimization of leading edge of the baseline airfoil. While the leading edge modification performed as expected, the upper surface re-design did not produce all of the expected performance improvements. Theoretical solutions computed using a full potential, transonic airfoil code corrected for viscosity were compared to experimental data for the baseline airfoil and the upper surface modification. These correlations showed that the theory predicted the aerodynamics of the baseline airfoil fairly well, but failed to accurately compute drag characteristics for the upper surface modification.

  19. New Claus catalyst tests accurately reflect process conditions

    SciTech Connect

    Maglio, A.; Schubert, P.F.

    1988-09-12

    Methods for testing Claus catalysts are developed that more accurately represent the actual operating conditions in commercial sulfur recovery units. For measuring catalyst activity, an aging method has been developed that results in more meaningful activity data after the catalyst has been aged, because all catalysts undergo rapid initial deactivation in commercial units. An activity test method has been developed where catalysts can be compared at less than equilibrium conversion. A test has also been developed to characterize abrasion loss of Claus catalysts, in contrast to the traditional method of determining physical properties by measuring crush strengths. Test results from a wide range of materials correlated well with actual pneumatic conveyance attrition. Substantial differences in Claus catalyst properties were observed as a result of using these tests.

  20. Interactive Isogeometric Volume Visualization with Pixel-Accurate Geometry.

    PubMed

    Fuchs, Franz G; Hjelmervik, Jon M

    2016-02-01

    A recent development, called isogeometric analysis, provides a unified approach for design, analysis and optimization of functional products in industry. Traditional volume rendering methods for inspecting the results from the numerical simulations cannot be applied directly to isogeometric models. We present a novel approach for interactive visualization of isogeometric analysis results, ensuring correct, i.e., pixel-accurate geometry of the volume including its bounding surfaces. The entire OpenGL pipeline is used in a multi-stage algorithm leveraging techniques from surface rendering, order-independent transparency, as well as theory and numerical methods for ordinary differential equations. We showcase the efficiency of our approach on different models relevant to industry, ranging from quality inspection of the parametrization of the geometry, to stress analysis in linear elasticity, to visualization of computational fluid dynamics results. PMID:26731454

  1. Accurate estimation of sigma(exp 0) using AIRSAR data

    NASA Technical Reports Server (NTRS)

    Holecz, Francesco; Rignot, Eric

    1995-01-01

    During recent years signature analysis, classification, and modeling of Synthetic Aperture Radar (SAR) data as well as estimation of geophysical parameters from SAR data have received a great deal of interest. An important requirement for the quantitative use of SAR data is the accurate estimation of the backscattering coefficient sigma(exp 0). In terrain with relief variations radar signals are distorted due to the projection of the scene topography into the slant range-Doppler plane. The effect of these variations is to change the physical size of the scattering area, leading to errors in the radar backscatter values and incidence angle. For this reason the local incidence angle, derived from sensor position and Digital Elevation Model (DEM) data must always be considered. Especially in the airborne case, the antenna gain pattern can be an additional source of radiometric error, because the radar look angle is not known precisely as a result of the the aircraft motions and the local surface topography. Consequently, radiometric distortions due to the antenna gain pattern must also be corrected for each resolution cell, by taking into account aircraft displacements (position and attitude) and position of the backscatter element, defined by the DEM data. In this paper, a method to derive an accurate estimation of the backscattering coefficient using NASA/JPL AIRSAR data is presented. The results are evaluated in terms of geometric accuracy, radiometric variations of sigma(exp 0), and precision of the estimated forest biomass.

  2. Ultra-accurate collaborative information filtering via directed user similarity

    NASA Astrophysics Data System (ADS)

    Guo, Q.; Song, W.-J.; Liu, J.-G.

    2014-07-01

    A key challenge of the collaborative filtering (CF) information filtering is how to obtain the reliable and accurate results with the help of peers' recommendation. Since the similarities from small-degree users to large-degree users would be larger than the ones in opposite direction, the large-degree users' selections are recommended extensively by the traditional second-order CF algorithms. By considering the users' similarity direction and the second-order correlations to depress the influence of mainstream preferences, we present the directed second-order CF (HDCF) algorithm specifically to address the challenge of accuracy and diversity of the CF algorithm. The numerical results for two benchmark data sets, MovieLens and Netflix, show that the accuracy of the new algorithm outperforms the state-of-the-art CF algorithms. Comparing with the CF algorithm based on random walks proposed by Liu et al. (Int. J. Mod. Phys. C, 20 (2009) 285) the average ranking score could reach 0.0767 and 0.0402, which is enhanced by 27.3% and 19.1% for MovieLens and Netflix, respectively. In addition, the diversity, precision and recall are also enhanced greatly. Without relying on any context-specific information, tuning the similarity direction of CF algorithms could obtain accurate and diverse recommendations. This work suggests that the user similarity direction is an important factor to improve the personalized recommendation performance.

  3. A fast and accurate decoder for underwater acoustic telemetry

    NASA Astrophysics Data System (ADS)

    Ingraham, J. M.; Deng, Z. D.; Li, X.; Fu, T.; McMichael, G. A.; Trumbo, B. A.

    2014-07-01

    The Juvenile Salmon Acoustic Telemetry System, developed by the U.S. Army Corps of Engineers, Portland District, has been used to monitor the survival of juvenile salmonids passing through hydroelectric facilities in the Federal Columbia River Power System. Cabled hydrophone arrays deployed at dams receive coded transmissions sent from acoustic transmitters implanted in fish. The signals' time of arrival on different hydrophones is used to track fish in 3D. In this article, a new algorithm that decodes the received transmissions is described and the results are compared to results for the previous decoding algorithm. In a laboratory environment, the new decoder was able to decode signals with lower signal strength than the previous decoder, effectively increasing decoding efficiency and range. In field testing, the new algorithm decoded significantly more signals than the previous decoder and three-dimensional tracking experiments showed that the new decoder's time-of-arrival estimates were accurate. At multiple distances from hydrophones, the new algorithm tracked more points more accurately than the previous decoder. The new algorithm was also more than 10 times faster, which is critical for real-time applications on an embedded system.

  4. A fast and accurate decoder for underwater acoustic telemetry.

    PubMed

    Ingraham, J M; Deng, Z D; Li, X; Fu, T; McMichael, G A; Trumbo, B A

    2014-07-01

    The Juvenile Salmon Acoustic Telemetry System, developed by the U.S. Army Corps of Engineers, Portland District, has been used to monitor the survival of juvenile salmonids passing through hydroelectric facilities in the Federal Columbia River Power System. Cabled hydrophone arrays deployed at dams receive coded transmissions sent from acoustic transmitters implanted in fish. The signals' time of arrival on different hydrophones is used to track fish in 3D. In this article, a new algorithm that decodes the received transmissions is described and the results are compared to results for the previous decoding algorithm. In a laboratory environment, the new decoder was able to decode signals with lower signal strength than the previous decoder, effectively increasing decoding efficiency and range. In field testing, the new algorithm decoded significantly more signals than the previous decoder and three-dimensional tracking experiments showed that the new decoder's time-of-arrival estimates were accurate. At multiple distances from hydrophones, the new algorithm tracked more points more accurately than the previous decoder. The new algorithm was also more than 10 times faster, which is critical for real-time applications on an embedded system. PMID:25085162

  5. Theoretical and experimental investigation of multispectral photoacoustic osteoporosis detection method

    NASA Astrophysics Data System (ADS)

    Steinberg, Idan; Hershkovich, Hadas Sara; Gannot, Israel; Eyal, Avishay

    2014-03-01

    Osteoporosis is a widespread disorder, which has a catastrophic impact on patients lives and overwhelming related to healthcare costs. Recently, we proposed a multispectral photoacoustic technique for early detection of osteoporosis. Such technique has great advantages over pure ultrasonic or optical methods as it allows the deduction of both bone functionality from the bone absorption spectrum and bone resistance to fracture from the characteristics of the ultrasound propagation. We demonstrated the propagation of multiple acoustic modes in animal bones in-vitro. To further investigate the effects of multiple wavelength excitations and of induced osteoporosis on the PA signal a multispectral photoacoustic system is presented. The experimental investigation is based on measuring the interference of multiple acoustic modes. The performance of the system is evaluated and a simple two mode theoretical model is fitted to the measured phase signals. The results show that such PA technique is accurate and repeatable. Then a multiple wavelength excitation is tested. It is shown that the PA response due to different excitation wavelengths revels that absorption by the different bone constitutes has a profound effect on the mode generation. The PA response is measured in single wavelength before and after induced osteoporosis. Results show that induced osteoporosis alters the measured amplitude and phase in a consistent manner which allows the detection of the onset of osteoporosis. These results suggest that a complete characterization of the bone over a region of both acoustic and optical frequencies might be used as a powerful tool for in-vivo bone evaluation.

  6. The importance of accurate convergence in addressing stereoscopic visual fatigue

    NASA Astrophysics Data System (ADS)

    Mayhew, Christopher A.

    2015-03-01

    Visual fatigue (asthenopia) continues to be a problem in extended viewing of stereoscopic imagery. Poorly converged imagery may contribute to this problem. In 2013, the Author reported that in a study sample a surprisingly high number of 3D feature films released as stereoscopic Blu-rays contained obvious convergence errors.1 The placement of stereoscopic image convergence can be an "artistic" call, but upon close examination, the sampled films seemed to have simply missed their intended convergence location. This failure maybe because some stereoscopic editing tools do not have the necessary fidelity to enable a 3D editor to obtain a high degree of image alignment or set an exact point of convergence. Compounding this matter further is the fact that a large number of stereoscopic editors may not believe that pixel accurate alignment and convergence is necessary. The Author asserts that setting a pixel accurate point of convergence on an object at the start of any given stereoscopic scene will improve the viewer's ability to fuse the left and right images quickly. The premise is that stereoscopic performance (acuity) increases when an accurately converged object is available in the image for the viewer to fuse immediately. Furthermore, this increased viewer stereoscopic performance should reduce the amount of visual fatigue associated with longer-term viewing because less mental effort will be required to perceive the imagery. To test this concept, we developed special stereoscopic imagery to measure viewer visual performance with and without specific objects for convergence. The Company Team conducted a series of visual tests with 24 participants between 25 and 60 years of age. This paper reports the results of these tests.

  7. Can Selforganizing Maps Accurately Predict Photometric Redshifts?

    NASA Technical Reports Server (NTRS)

    Way, Michael J.; Klose, Christian

    2012-01-01

    We present an unsupervised machine-learning approach that can be employed for estimating photometric redshifts. The proposed method is based on a vector quantization called the self-organizing-map (SOM) approach. A variety of photometrically derived input values were utilized from the Sloan Digital Sky Survey's main galaxy sample, luminous red galaxy, and quasar samples, along with the PHAT0 data set from the Photo-z Accuracy Testing project. Regression results obtained with this new approach were evaluated in terms of root-mean-square error (RMSE) to estimate the accuracy of the photometric redshift estimates. The results demonstrate competitive RMSE and outlier percentages when compared with several other popular approaches, such as artificial neural networks and Gaussian process regression. SOM RMSE results (using delta(z) = z(sub phot) - z(sub spec)) are 0.023 for the main galaxy sample, 0.027 for the luminous red galaxy sample, 0.418 for quasars, and 0.022 for PHAT0 synthetic data. The results demonstrate that there are nonunique solutions for estimating SOM RMSEs. Further research is needed in order to find more robust estimation techniques using SOMs, but the results herein are a positive indication of their capabilities when compared with other well-known methods

  8. Density functional theoretical and NMR study of Hammett bases in acidic zeolites

    SciTech Connect

    Nicholas, J.B.; Haw, J.F.; Beck, L.W.; Krawietz, T.R.; Ferguson, D.B.

    1995-12-13

    We demonstrate here that theoretical calculations using density functional theory (DFT) accurately model proton transfer reactions between Bronsted sites in zeolites (the archetypal solid acids) and Hammett bases. The validity of the theoretical results is verified by NMR measurements of key nuclei of the same Hammett bases in zeolites HZSM-5 (MFI) and HY (FAU), the first such experiments. The accuracy of the predictions of the DFT calculations for the HZSM-5 zeolite model suggests that they may be extended to other zeolite cluster models, including those which have not yet been realized experimentally and hence are not available for NMR study. We optimized the adsorbate zeolite complexes with this angle constrained to larger values; to our surprise, the SVWN/DNP calculations resulted in the proton being transferred from p-fluoronitrobenzene back to the zeolite, even if the Si-O-Al angle was held fixed at 180{degree}. Further tests at higher levels of theory are in progress. This investigation used a choice of indicators that necessarily resulted in wide limits on zeolite acid strength, but the theoretical and experimental methodologies have been established. 21 refs., 3 figs.

  9. How Accurate Are Oral Reading Tests?

    ERIC Educational Resources Information Center

    Schell, Leo M.

    Errors in oral reading tests result from inaccuracies that tend to creep in because children are not totally consistent while taking a test and from inaccuracies caused when the examiner does not catch a word recognition error, giving credit for an answer that is more wrong than right or vice versa. Every test contains a standard error of…

  10. Fair & Accurate Grading for Exceptional Learners

    ERIC Educational Resources Information Center

    Jung, Lee Ann; Guskey, Thomas R.

    2011-01-01

    Despite the many changes in education over the past century, grading and reporting practices have essentially remained the same. In part, this is because few teacher preparation programs offer any guidance on sound grading practices. As a result, most current grading practices are grounded in tradition, rather than research on best practice. In an…

  11. Theoretical High Energy Physics

    SciTech Connect

    Christ, Norman H.; Weinberg, Erick J.

    2014-07-14

    we provide reports from each of the six faculty supported by the Department of Energy High Energy Physics Theory grant at Columbia University. Each is followed by a bibliography of the references cited. A complete list of all of the publications in the 12/1/2010-04/30/2014 period resulting from research supported by this grant is provided in the following section. The final section lists the Ph.D. dissertations based on research supported by the grant that were submitted during this period.

  12. Using SEQUEST with Theoretically Complete Sequence Databases

    NASA Astrophysics Data System (ADS)

    Sadygov, Rovshan G.

    2015-11-01

    SEQUEST has long been used to identify peptides/proteins from their tandem mass spectra and protein sequence databases. The algorithm has proven to be hugely successful for its sensitivity and specificity in identifying peptides/proteins, the sequences of which are present in the protein sequence databases. In this work, we report on work that attempts a new use for the algorithm by applying it to search a complete list of theoretically possible peptides, a de novo-like sequencing. We used freely available mass spectral data and determined a number of unique peptides as identified by SEQUEST. Using masses of these peptides and the mass accuracy of 0.001 Da, we have created a database of all theoretically possible peptide sequences corresponding to the precursor masses. We used our recently developed algorithm for determining all amino acid compositions corresponding to a mass interval, and used a lexicographic ordering to generate theoretical sequences from the compositions. The newly generated theoretical database was many-fold more complex than the original protein sequence database. We used SEQUEST to search and identify the best matches to the spectra from all theoretically possible peptide sequences. We found that SEQUEST cross-correlation score ranked the correct peptide match among the top sequence matches. The results testify to the high specificity of SEQUEST when combined with the high mass accuracy for intact peptides.

  13. Theoretical Studies in Elementary Particle Physics

    SciTech Connect

    Collins, John C.; Roiban, Radu S

    2013-04-01

    This final report summarizes work at Penn State University from June 1, 1990 to April 30, 2012. The work was in theoretical elementary particle physics. Many new results in perturbative QCD, in string theory, and in related areas were obtained, with a substantial impact on the experimental program.

  14. Occupational Prestige: Exploration of a Theoretical Basis.

    ERIC Educational Resources Information Center

    Curry, Evans W.; Walling, Derald

    1984-01-01

    Attempts to explain the connection between education and income and occupational prestige through hypothesis of a nonlinear model drawing in the theory and research of psychophysics. Results indicated that the nonlinear model, compared with linear models, yielded theoretical confirmation without losing predictive accuracy. (LLL)

  15. Theoretical models of helicopter rotor noise

    NASA Technical Reports Server (NTRS)

    Hawkings, D. L.

    1978-01-01

    For low speed rotors, it is shown that unsteady load models are only partially successful in predicting experimental levels. A theoretical model is presented which leads to the concept of unsteady thickness noise. This gives better agreement with test results. For high speed rotors, it is argued that present models are incomplete and that other mechanisms are at work. Some possibilities are briefly discussed.

  16. [Myasthenia gravis - optimal treatment and accurate diagnosis].

    PubMed

    Gilhus, Nils Erik; Kerty, Emilia; Løseth, Sissel; Mygland, Åse; Tallaksen, Chantal

    2016-07-01

    Around 700 people in Norway have myasthenia gravis, an autoimmune disease that affects neuromuscular transmission and results in fluctuating weakness in some muscles as its sole symptom. The diagnosis is based on typical symptoms and findings, detection of antibodies and neurophysiological examination. Symptomatic treatment with acetylcholinesterase inhibitors is generally effective, but most patients also require immunosuppressive drug treatment. Antigen-specific therapy is being tested in experimental disease models. PMID:27381787

  17. A simple yet accurate correction for winner's curse can predict signals discovered in much larger genome scans

    PubMed Central

    Bigdeli, T. Bernard; Lee, Donghyung; Webb, Bradley Todd; Riley, Brien P.; Vladimirov, Vladimir I.; Fanous, Ayman H.; Kendler, Kenneth S.; Bacanu, Silviu-Alin

    2016-01-01

    Motivation: For genetic studies, statistically significant variants explain far less trait variance than ‘sub-threshold’ association signals. To dimension follow-up studies, researchers need to accurately estimate ‘true’ effect sizes at each SNP, e.g. the true mean of odds ratios (ORs)/regression coefficients (RRs) or Z-score noncentralities. Naïve estimates of effect sizes incur winner’s curse biases, which are reduced only by laborious winner’s curse adjustments (WCAs). Given that Z-scores estimates can be theoretically translated on other scales, we propose a simple method to compute WCA for Z-scores, i.e. their true means/noncentralities. Results:WCA of Z-scores shrinks these towards zero while, on P-value scale, multiple testing adjustment (MTA) shrinks P-values toward one, which corresponds to the zero Z-score value. Thus, WCA on Z-scores scale is a proxy for MTA on P-value scale. Therefore, to estimate Z-score noncentralities for all SNPs in genome scans, we propose FDR Inverse Quantile Transformation (FIQT). It (i) performs the simpler MTA of P-values using FDR and (ii) obtains noncentralities by back-transforming MTA P-values on Z-score scale. When compared to competitors, realistic simulations suggest that FIQT is more (i) accurate and (ii) computationally efficient by orders of magnitude. Practical application of FIQT to Psychiatric Genetic Consortium schizophrenia cohort predicts a non-trivial fraction of sub-threshold signals which become significant in much larger supersamples. Conclusions: FIQT is a simple, yet accurate, WCA method for Z-scores (and ORs/RRs, via simple transformations). Availability and Implementation: A 10 lines R function implementation is available at https://github.com/bacanusa/FIQT. Contact: sabacanu@vcu.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27187203

  18. Highly Accurate Inverse Consistent Registration: A Robust Approach

    PubMed Central

    Reuter, Martin; Rosas, H. Diana; Fischl, Bruce

    2010-01-01

    The registration of images is a task that is at the core of many applications in computer vision. In computational neuroimaging where the automated segmentation of brain structures is frequently used to quantify change, a highly accurate registration is necessary for motion correction of images taken in the same session, or across time in longitudinal studies where changes in the images can be expected. This paper, inspired by Nestares and Heeger (2000), presents a method based on robust statistics to register images in the presence of differences, such as jaw movement, differential MR distortions and true anatomical change. The approach we present guarantees inverse consistency (symmetry), can deal with different intensity scales and automatically estimates a sensitivity parameter to detect outlier regions in the images. The resulting registrations are highly accurate due to their ability to ignore outlier regions and show superior robustness with respect to noise, to intensity scaling and outliers when compared to state-of-the-art registration tools such as FLIRT (in FSL) or the coregistration tool in SPM. PMID:20637289

  19. Strategy for accurate liver intervention by an optical tracking system

    PubMed Central

    Lin, Qinyong; Yang, Rongqian; Cai, Ken; Guan, Peifeng; Xiao, Weihu; Wu, Xiaoming

    2015-01-01

    Image-guided navigation for radiofrequency ablation of liver tumors requires the accurate guidance of needle insertion into a tumor target. The main challenge of image-guided navigation for radiofrequency ablation of liver tumors is the occurrence of liver deformations caused by respiratory motion. This study reports a strategy of real-time automatic registration to track custom fiducial markers glued onto the surface of a patient’s abdomen to find the respiratory phase, in which the static preoperative CT is performed. Custom fiducial markers are designed. Real-time automatic registration method consists of the automatic localization of custom fiducial markers in the patient and image spaces. The fiducial registration error is calculated in real time and indicates if the current respiratory phase corresponds to the phase of the static preoperative CT. To demonstrate the feasibility of the proposed strategy, a liver simulator is constructed and two volunteers are involved in the preliminary experiments. An ex-vivo porcine liver model is employed to further verify the strategy for liver intervention. Experimental results demonstrate that real-time automatic registration method is rapid, accurate, and feasible for capturing the respiratory phase from which the static preoperative CT anatomical model is generated by tracking the movement of the skin-adhered custom fiducial markers. PMID:26417501

  20. Anisotropic Turbulence Modeling for Accurate Rod Bundle Simulations

    SciTech Connect

    Baglietto, Emilio

    2006-07-01

    An improved anisotropic eddy viscosity model has been developed for accurate predictions of the thermal hydraulic performances of nuclear reactor fuel assemblies. The proposed model adopts a non-linear formulation of the stress-strain relationship in order to include the reproduction of the anisotropic phenomena, and in combination with an optimized low-Reynolds-number formulation based on Direct Numerical Simulation (DNS) to produce correct damping of the turbulent viscosity in the near wall region. This work underlines the importance of accurate anisotropic modeling to faithfully reproduce the scale of the turbulence driven secondary flows inside the bundle subchannels, by comparison with various isothermal and heated experimental cases. The very low scale secondary motion is responsible for the increased turbulence transport which produces a noticeable homogenization of the velocity distribution and consequently of the circumferential cladding temperature distribution, which is of main interest in bundle design. Various fully developed bare bundles test cases are shown for different geometrical and flow conditions, where the proposed model shows clearly improved predictions, in close agreement with experimental findings, for regular as well as distorted geometries. Finally the applicability of the model for practical bundle calculations is evaluated through its application in the high-Reynolds form on coarse grids, with excellent results. (author)

  1. Accurate interlaminar stress recovery from finite element analysis

    NASA Technical Reports Server (NTRS)

    Tessler, Alexander; Riggs, H. Ronald

    1994-01-01

    The accuracy and robustness of a two-dimensional smoothing methodology is examined for the problem of recovering accurate interlaminar shear stress distributions in laminated composite and sandwich plates. The smoothing methodology is based on a variational formulation which combines discrete least-squares and penalty-constraint functionals in a single variational form. The smoothing analysis utilizes optimal strains computed at discrete locations in a finite element analysis. These discrete strain data are smoothed with a smoothing element discretization, producing superior accuracy strains and their first gradients. The approach enables the resulting smooth strain field to be practically C1-continuous throughout the domain of smoothing, exhibiting superconvergent properties of the smoothed quantity. The continuous strain gradients are also obtained directly from the solution. The recovered strain gradients are subsequently employed in the integration o equilibrium equations to obtain accurate interlaminar shear stresses. The problem is a simply-supported rectangular plate under a doubly sinusoidal load. The problem has an exact analytic solution which serves as a measure of goodness of the recovered interlaminar shear stresses. The method has the versatility of being applicable to the analysis of rather general and complex structures built of distinct components and materials, such as found in aircraft design. For these types of structures, the smoothing is achieved with 'patches', each patch covering the domain in which the smoothed quantity is physically continuous.

  2. An Accurate and Dynamic Computer Graphics Muscle Model

    NASA Technical Reports Server (NTRS)

    Levine, David Asher

    1997-01-01

    A computer based musculo-skeletal model was developed at the University in the departments of Mechanical and Biomedical Engineering. This model accurately represents human shoulder kinematics. The result of this model is the graphical display of bones moving through an appropriate range of motion based on inputs of EMGs and external forces. The need existed to incorporate a geometric muscle model in the larger musculo-skeletal model. Previous muscle models did not accurately represent muscle geometries, nor did they account for the kinematics of tendons. This thesis covers the creation of a new muscle model for use in the above musculo-skeletal model. This muscle model was based on anatomical data from the Visible Human Project (VHP) cadaver study. Two-dimensional digital images from the VHP were analyzed and reconstructed to recreate the three-dimensional muscle geometries. The recreated geometries were smoothed, reduced, and sliced to form data files defining the surfaces of each muscle. The muscle modeling function opened these files during run-time and recreated the muscle surface. The modeling function applied constant volume limitations to the muscle and constant geometry limitations to the tendons.

  3. Accurate Anharmonic IR Spectra from Integrated Cc/dft Approach

    NASA Astrophysics Data System (ADS)

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

    2014-06-01

    The recent implementation of the computation of infrared (IR) intensities beyond the double harmonic approximation [1] paved the route to routine calculations of infrared spectra for a wide set of molecular systems. Contrary to common beliefs, second-order perturbation theory is able to deliver results of high accuracy provided that anharmonic resonances are properly managed [1,2]. It has been already shown for several small closed- and open shell molecular systems that the differences between coupled cluster (CC) and DFT anharmonic wavenumbers are mainly due to the harmonic terms, paving the route to introduce effective yet accurate hybrid CC/DFT schemes [2]. In this work we present that hybrid CC/DFT models can be applied also to the IR intensities leading to the simulation of highly accurate fully anharmonic IR spectra for medium-size molecules, including ones of atmospheric interest, showing in all cases good agreement with experiment even in the spectral ranges where non-fundamental transitions are predominant[3]. [1] J. Bloino and V. Barone, J. Chem. Phys. 136, 124108 (2012) [2] V. Barone, M. Biczysko, J. Bloino, Phys. Chem. Chem. Phys., 16, 1759-1787 (2014) [3] I. Carnimeo, C. Puzzarini, N. Tasinato, P. Stoppa, A. P. Charmet, M. Biczysko, C. Cappelli and V. Barone, J. Chem. Phys., 139, 074310 (2013)

  4. Quality metric for accurate overlay control in <20nm nodes

    NASA Astrophysics Data System (ADS)

    Klein, Dana; Amit, Eran; Cohen, Guy; Amir, Nuriel; Har-Zvi, Michael; Huang, Chin-Chou Kevin; Karur-Shanmugam, Ramkumar; Pierson, Bill; Kato, Cindy; Kurita, Hiroyuki

    2013-04-01

    The semiconductor industry is moving toward 20nm nodes and below. As the Overlay (OVL) budget is getting tighter at these advanced nodes, the importance in the accuracy in each nanometer of OVL error is critical. When process owners select OVL targets and methods for their process, they must do it wisely; otherwise the reported OVL could be inaccurate, resulting in yield loss. The same problem can occur when the target sampling map is chosen incorrectly, consisting of asymmetric targets that will cause biased correctable terms and a corrupted wafer. Total measurement uncertainty (TMU) is the main parameter that process owners use when choosing an OVL target per layer. Going towards the 20nm nodes and below, TMU will not be enough for accurate OVL control. KLA-Tencor has introduced a quality score named `Qmerit' for its imaging based OVL (IBO) targets, which is obtained on the-fly for each OVL measurement point in X & Y. This Qmerit score will enable the process owners to select compatible targets which provide accurate OVL values for their process and thereby improve their yield. Together with K-T Analyzer's ability to detect the symmetric targets across the wafer and within the field, the Archer tools will continue to provide an independent, reliable measurement of OVL error into the next advanced nodes, enabling fabs to manufacture devices that meet their tight OVL error budgets.

  5. Reverse radiance: a fast accurate method for determining luminance

    NASA Astrophysics Data System (ADS)

    Moore, Kenneth E.; Rykowski, Ronald F.; Gangadhara, Sanjay

    2012-10-01

    Reverse ray tracing from a region of interest backward to the source has long been proposed as an efficient method of determining luminous flux. The idea is to trace rays only from where the final flux needs to be known back to the source, rather than tracing in the forward direction from the source outward to see where the light goes. Once the reverse ray reaches the source, the radiance the equivalent forward ray would have represented is determined and the resulting flux computed. Although reverse ray tracing is conceptually simple, the method critically depends upon an accurate source model in both the near and far field. An overly simplified source model, such as an ideal Lambertian surface substantially detracts from the accuracy and thus benefit of the method. This paper will introduce an improved method of reverse ray tracing that we call Reverse Radiance that avoids assumptions about the source properties. The new method uses measured data from a Source Imaging Goniometer (SIG) that simultaneously measures near and far field luminous data. Incorporating this data into a fast reverse ray tracing integration method yields fast, accurate data for a wide variety of illumination problems.

  6. Accurate camera calibration method specialized for virtual studios

    NASA Astrophysics Data System (ADS)

    Okubo, Hidehiko; Yamanouchi, Yuko; Mitsumine, Hideki; Fukaya, Takashi; Inoue, Seiki

    2008-02-01

    Virtual studio is a popular technology for TV programs, that makes possible to synchronize computer graphics (CG) to realshot image in camera motion. Normally, the geometrical matching accuracy between CG and realshot image is not expected so much on real-time system, we sometimes compromise on directions, not to come out the problem. So we developed the hybrid camera calibration method and CG generating system to achieve the accurate geometrical matching of CG and realshot on virtual studio. Our calibration method is intended for the camera system on platform and tripod with rotary encoder, that can measure pan/tilt angles. To solve the camera model and initial pose, we enhanced the bundle adjustment algorithm to fit the camera model, using pan/tilt data as known parameters, and optimizing all other parameters invariant against pan/tilt value. This initialization yields high accurate camera position and orientation consistent with any pan/tilt values. Also we created CG generator implemented the lens distortion function with GPU programming. By applying the lens distortion parameters obtained by camera calibration process, we could get fair compositing results.

  7. Robust ODF smoothing for accurate estimation of fiber orientation.

    PubMed

    Beladi, Somaieh; Pathirana, Pubudu N; Brotchie, Peter

    2010-01-01

    Q-ball imaging was presented as a model free, linear and multimodal diffusion sensitive approach to reconstruct diffusion orientation distribution function (ODF) using diffusion weighted MRI data. The ODFs are widely used to estimate the fiber orientations. However, the smoothness constraint was proposed to achieve a balance between the angular resolution and noise stability for ODF constructs. Different regularization methods were proposed for this purpose. However, these methods are not robust and quite sensitive to the global regularization parameter. Although, numerical methods such as L-curve test are used to define a globally appropriate regularization parameter, it cannot serve as a universal value suitable for all regions of interest. This may result in over smoothing and potentially end up in neglecting an existing fiber population. In this paper, we propose to include an interpolation step prior to the spherical harmonic decomposition. This interpolation based approach is based on Delaunay triangulation provides a reliable, robust and accurate smoothing approach. This method is easy to implement and does not require other numerical methods to define the required parameters. Also, the fiber orientations estimated using this approach are more accurate compared to other common approaches. PMID:21096202

  8. Learning fast accurate movements requires intact frontostriatal circuits

    PubMed Central

    Shabbott, Britne; Ravindran, Roshni; Schumacher, Joseph W.; Wasserman, Paula B.; Marder, Karen S.; Mazzoni, Pietro

    2013-01-01

    The basal ganglia are known to play a crucial role in movement execution, but their importance for motor skill learning remains unclear. Obstacles to our understanding include the lack of a universally accepted definition of motor skill learning (definition confound), and difficulties in distinguishing learning deficits from execution impairments (performance confound). We studied how healthy subjects and subjects with a basal ganglia disorder learn fast accurate reaching movements. We addressed the definition and performance confounds by: (1) focusing on an operationally defined core element of motor skill learning (speed-accuracy learning), and (2) using normal variation in initial performance to separate movement execution impairment from motor learning abnormalities. We measured motor skill learning as performance improvement in a reaching task with a speed-accuracy trade-off. We compared the performance of subjects with Huntington's disease (HD), a neurodegenerative basal ganglia disorder, to that of premanifest carriers of the HD mutation and of control subjects. The initial movements of HD subjects were less skilled (slower and/or less accurate) than those of control subjects. To factor out these differences in initial execution, we modeled the relationship between learning and baseline performance in control subjects. Subjects with HD exhibited a clear learning impairment that was not explained by differences in initial performance. These results support a role for the basal ganglia in both movement execution and motor skill learning. PMID:24312037

  9. A spectrally accurate algorithm for electromagnetic scattering in three dimensions

    NASA Astrophysics Data System (ADS)

    Ganesh, M.; Hawkins, S.

    2006-09-01

    In this work we develop, implement and analyze a high-order spectrally accurate algorithm for computation of the echo area, and monostatic and bistatic radar cross-section (RCS) of a three dimensional perfectly conducting obstacle through simulation of the time-harmonic electromagnetic waves scattered by the conductor. Our scheme is based on a modified boundary integral formulation (of the Maxwell equations) that is tolerant to basis functions that are not tangential on the conductor surface. We test our algorithm with extensive computational experiments using a variety of three dimensional perfect conductors described in spherical coordinates, including benchmark radar targets such as the metallic NASA almond and ogive. The monostatic RCS measurements for non-convex conductors require hundreds of incident waves (boundary conditions). We demonstrate that the monostatic RCS of small (to medium) sized conductors can be computed using over one thousand incident waves within a few minutes (to a few hours) of CPU time. We compare our results with those obtained using method of moments based industrial standard three dimensional electromagnetic codes CARLOS, CICERO, FE-IE, FERM, and FISC. Finally, we prove the spectrally accurate convergence of our algorithm for computing the surface current, far-field, and RCS values of a class of conductors described globally in spherical coordinates.

  10. Theoretical Dipole Moment for the X211 State of NO

    NASA Technical Reports Server (NTRS)

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

    1994-01-01

    The dipole moment function for the X(sup 2)II state of NO is studied as a function of the completeness in both the one- and n-particle spaces. Einstein coefficients are presented that are significantly more accurate than previous tabulations for the higher vibrational levels. The theoretical values give considerable insight into the limitations of recently published ratios of Einstein coefficients measured by spectrally resolved infrared chemiluminescence.

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

    NASA Technical Reports Server (NTRS)

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

    1995-01-01

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

  12. Leveraging Two Kinect Sensors for Accurate Full-Body Motion Capture

    PubMed Central

    Gao, Zhiquan; Yu, Yao; Zhou, Yu; Du, Sidan

    2015-01-01

    Accurate motion capture plays an important role in sports analysis, the medical field and virtual reality. Current methods for motion capture often suffer from occlusions, which limits the accuracy of their pose estimation. In this paper, we propose a complete system to measure the pose parameters of the human body accurately. Different from previous monocular depth camera systems, we leverage two Kinect sensors to acquire more information about human movements, which ensures that we can still get an accurate estimation even when significant occlusion occurs. Because human motion is temporally constant, we adopt a learning analysis to mine the temporal information across the posture variations. Using this information, we estimate human pose parameters accurately, regardless of rapid movement. Our experimental results show that our system can perform an accurate pose estimation of the human body with the constraint of information from the temporal domain. PMID:26402681

  13. Leveraging Two Kinect Sensors for Accurate Full-Body Motion Capture.

    PubMed

    Gao, Zhiquan; Yu, Yao; Zhou, Yu; Du, Sidan

    2015-01-01

    Accurate motion capture plays an important role in sports analysis, the medical field and virtual reality. Current methods for motion capture often suffer from occlusions, which limits the accuracy of their pose estimation. In this paper, we propose a complete system to measure the pose parameters of the human body accurately. Different from previous monocular depth camera systems, we leverage two Kinect sensors to acquire more information about human movements, which ensures that we can still get an accurate estimation even when significant occlusion occurs. Because human motion is temporally constant, we adopt a learning analysis to mine the temporal information across the posture variations. Using this information, we estimate human pose parameters accurately, regardless of rapid movement. Our experimental results show that our system can perform an accurate pose estimation of the human body with the constraint of information from the temporal domain. PMID:26402681

  14. A Theoretical Study of the Conformational Landscape of Serotonin

    SciTech Connect

    Mourik, Van Tonja; Emson, Laura E.

    2002-10-25

    The conformational landscape of neutral serotonin has been investigated by several theoretical methods. The potential energy surface was scanned by systematically varying the three dihedral angles that determine the conformation of the alkyl side chain. In addition, the two possible conformations of the phenol hydroxyl group (anti and syn with respect to the indole NH) were considered. The OH-anti stationary points located with SCF/6-31G* have been re-optimized with B3LYP/6-31+G*, which resulted in twelve true minima. Eleven of these have a corresponding OH-syn conformer that is 1-4 kJ/mol higher in energy. IR vibrational spectra of all twenty-three serotonin conformers, computed at the B3LYP/6-31+G* level f theory, are presented. The initial scan of the serotonin potential energy surface has been repeated with several computationally cheaper methods, to assess their reliability for locating the correct serotonin conformers. It is found that the semi-empirical methods AM1 and PM3 do no t yield sufficiently accurate results, due to their inability to account for subtle intramolecular interactions within the serotonin molecule. On the other hand, SCF in combination with the 3-21G* basis set is ascertained to be a good alternative to SCF/6-31G* for performing the initial scan of the potential energy surface of flexible molecules.

  15. Predicting accurate probabilities with a ranking loss

    PubMed Central

    Menon, Aditya Krishna; Jiang, Xiaoqian J; Vembu, Shankar; Elkan, Charles; Ohno-Machado, Lucila

    2013-01-01

    In many real-world applications of machine learning classifiers, it is essential to predict the probability of an example belonging to a particular class. This paper proposes a simple technique for predicting probabilities based on optimizing a ranking loss, followed by isotonic regression. This semi-parametric technique offers both good ranking and regression performance, and models a richer set of probability distributions than statistical workhorses such as logistic regression. We provide experimental results that show the effectiveness of this technique on real-world applications of probability prediction. PMID:25285328

  16. SOPROLIFE System: An Accurate Diagnostic Enhancer

    PubMed Central

    Zeitouny, Mona; Feghali, Mireille; Nasr, Assaad; Abou-Samra, Philippe; Saleh, Nadine; Bourgeois, Denis; Farge, Pierre

    2014-01-01

    Objectives. The aim of this study was to evaluate a light-emitting diode fluorescence tool, the SOPROLIFE light-induced fluorescence evaluator, and compare it to the international caries detection and assessment system-II (ICDAS-II) in the detection of occlusal caries. Methods. A total of 219 permanent posterior teeth in 21 subjects, with age ranging from 15 to 65 years, were examined. An intraclass correlation coefficient (ICC) was computed to assess the reliability between the two diagnostic methods. Results. The results showed a high reliability between the two methods (ICC = 0.92; IC = 0.901–0.940; P < 0.001). The SOPROLIFE blue fluorescence mode had a high sensitivity (87%) and a high specificity (99%) when compared to ICDAS-II. Conclusion. Compared to the most used visual method in the diagnosis of occlusal caries lesions, the finding from this study suggests that SOPROLIFE can be used as a reproducible and reliable assessment tool. At a cut-off point, categorizing noncarious lesions and visual change in enamel, SOPROLIFE shows a high sensitivity and specificity. We can conclude that financially ICDAS is better than SOPROLIFE. However SOPROLIFE is easier for clinicians since it is a simple evaluation of images. Finally in terms of efficiency SOPROLIFE is not superior to ICDAS but tends to be equivalent with the same advantages. PMID:25401161

  17. Theoretical Foundations of Learning Communities

    ERIC Educational Resources Information Center

    Jessup-Anger, Jody E.

    2015-01-01

    This chapter describes the historical and contemporary theoretical underpinnings of learning communities and argues that there is a need for more complex models in conceptualizing and assessing their effectiveness.

  18. Accurate interpretation of the Lachman test.

    PubMed

    Frank, C

    1986-12-01

    In a consecutive series of patients with knee complaints, tibial rotation consistently affected the interpretation of the Lachman test (passive anterior tibial translation in slight knee flexion). To perform the Lachman test correctly, the anterior tibial force must be applied posteromedially on the proximal tibia. This is best achieved by having the leg under examination on the same side of the bed as the examiner, and with slight external tibial rotation. Reaching across the bed to examine either leg can create either false positive or false negative Lachman results due to inadvertent tibial rotation (internal tibial rotation decreases translation) and inaccurate comparisons of the injured and normal legs. The importance of tibial rotation must be recognized if the Lachman test is to be used reliably and with maximum sensitivity. PMID:3780086

  19. Research in Theoretical Particle Physics

    SciTech Connect

    Feldman, Hume A; Marfatia, Danny

    2014-09-24

    This document is the final report on activity supported under DOE Grant Number DE-FG02-13ER42024. The report covers the period July 15, 2013 – March 31, 2014. Faculty supported by the grant during the period were Danny Marfatia (1.0 FTE) and Hume Feldman (1% FTE). The grant partly supported University of Hawaii students, David Yaylali and Keita Fukushima, who are supervised by Jason Kumar. Both students are expected to graduate with Ph.D. degrees in 2014. Yaylali will be joining the University of Arizona theory group in Fall 2014 with a 3-year postdoctoral appointment under Keith Dienes. The group’s research covered topics subsumed under the Energy Frontier, the Intensity Frontier, and the Cosmic Frontier. Many theoretical results related to the Standard Model and models of new physics were published during the reporting period. The report contains brief project descriptions in Section 1. Sections 2 and 3 lists published and submitted work, respectively. Sections 4 and 5 summarize group activity including conferences, workshops and professional presentations.

  20. Rethinking Theoretical Approaches to Stigma

    PubMed Central

    Martin, Jack K; Lang, Annie; Olafsdottir, Sigrun

    2008-01-01

    A resurgence of research and policy efforts on stigma both facilitates and forces a reconsideration of the levels and types of factors that shape reactions to persons with conditions that engender prejudice and discrimination. Focusing on the case of mental illness but drawing from theories and studies of stigma across the social sciences, we propose a framework that brings together theoretical insights from micro, meso and macro level research: Framework Integrating Normative Influences on Stigma (FINIS) starts with Goffman’s notion that understanding stigma requires a language of social relationships, but acknowledges that individuals do not come to social interaction devoid of affect and motivation. Further, all social interactions take place in a context in which organizations, media and larger cultures structure normative expectations which create the possibility of marking “difference”. Labelling theory, social network theory, the limited capacity model of media influence, the social psychology of prejudice and discrimination, and theories of the welfare state all contribute to an understanding of the complex web of expectations shaping stigma. FINIS offers the potential to build a broad-based scientific foundation based on understanding the effects of stigma on the lives of persons with mental illness, the resources devoted to the organizations and families who care for them, and policies and programs designed to combat stigma. We end by discussing the clear implications this framework holds for stigma reduction, even in the face of conflicting results. PMID:18436358

  1. Theoretical investigations of plasma processes

    NASA Technical Reports Server (NTRS)

    Wilhelm, H. E.; Hong, S. H.

    1976-01-01

    System analyses are presented for electrically sustained, collision dominated plasma centrifuges, in which the plasma rotates under the influence of the Lorentz forces resulting from the interaction of the current density fields with an external magnetic field. It is shown that gas discharge centrifuges are technically feasible in which the plasma rotates at speeds up to 1 million cm/sec. The associated centrifugal forces produce a significant spatial isotope separation, which is somewhat perturbed in the viscous boundary layers at the centrifuge walls. The isotope separation effect is the more pronounced. The induced magnetic fields have negligible influence on the plasma rotation if the Hall coefficient is small. In the technical realization of collision dominated plasma centrifuges, a trade-off has to be made between power density and speeds of rotation. The diffusion of sputtered atoms to system surfaces of ion propulsion systems and the deposition of the atoms are treated theoretically by means of a simple model which permits an analytical solution. The problem leads to an inhomogeneous integral equation.

  2. Theoretical model of ``fuzz'' growth

    NASA Astrophysics Data System (ADS)

    Krasheninnikov, Sergei; Smirnov, Roman

    2012-10-01

    Recent more detailed experiments on tungsten irradiation with low energy helium plasma, relevant to the near-wall plasma conditions in magnetic fusion reactor like ITER, demonstrated (e.g. see Ref. 1) a very dramatic change in both surface morphology and near surface material structure of the samples. In particular, it was shown that a long (mm-scale) and thin (nm-scale) fiber-like structures filled with nano-bubbles, so-called ``fuzz,'' start to grow. In this work theoretical model of ``fuzz'' growth [2] describing the main features observed in experiments is presented. This model, based on the assumption of enhancement of creep of tungsten containing significant fraction of helium atoms and clusters. The results of the MD simulations [3] support this idea and demonstrate a strong reduction of the yield strength for all temperature range. They also show that the ``flow'' of tungsten strongly facilitates coagulation of helium clusters and the formation of nano-bubbles.[4pt] [1] M. J. Baldwin, et al., J. Nucl. Mater. 390-391 (2009) 885;[0pt] [2] S. I. Krasheninnikov, Physica Scripta T145 (2011) 014040;[0pt] [3] R. D. Smirnov and S. I. Krasheninnikov, submitted to J. Nucl. Materials.

  3. Accurate, fully-automated NMR spectral profiling for metabolomics.

    PubMed

    Ravanbakhsh, Siamak; Liu, Philip; Bjorndahl, Trent C; Bjordahl, Trent C; Mandal, Rupasri; Grant, Jason R; Wilson, Michael; Eisner, Roman; Sinelnikov, Igor; Hu, Xiaoyu; Luchinat, Claudio; Greiner, Russell; Wishart, David S

    2015-01-01

    Many diseases cause significant changes to the concentrations of small molecules (a.k.a. metabolites) that appear in a person's biofluids, which means such diseases can often be readily detected from a person's "metabolic profile"-i.e., the list of concentrations of those metabolites. This information can be extracted from a biofluids Nuclear Magnetic Resonance (NMR) spectrum. However, due to its complexity, NMR spectral profiling has remained manual, resulting in slow, expensive and error-prone procedures that have hindered clinical and industrial adoption of metabolomics via NMR. This paper presents a system, BAYESIL, which can quickly, accurately, and autonomously produce a person's metabolic profile. Given a 1D 1H NMR spectrum of a complex biofluid (specifically serum or cerebrospinal fluid), BAYESIL can automatically determine the metabolic profile. This requires first performing several spectral processing steps, then matching the resulting spectrum against a reference compound library, which contains the "signatures" of each relevant metabolite. BAYESIL views spectral matching as an inference problem within a probabilistic graphical model that rapidly approximates the most probable metabolic profile. Our extensive studies on a diverse set of complex mixtures including real biological samples (serum and CSF), defined mixtures and realistic computer generated spectra; involving > 50 compounds, show that BAYESIL can autonomously find the concentration of NMR-detectable metabolites accurately (~ 90% correct identification and ~ 10% quantification error), in less than 5 minutes on a single CPU. These results demonstrate that BAYESIL is the first fully-automatic publicly-accessible system that provides quantitative NMR spectral profiling effectively-with an accuracy on these biofluids that meets or exceeds the performance of trained experts. We anticipate this tool will usher in high-throughput metabolomics and enable a wealth of new applications of NMR in

  4. Spectral and structural studies of the anti-cancer drug Flutamide by density functional theoretical method

    NASA Astrophysics Data System (ADS)

    Mariappan, G.; Sundaraganesan, N.

    2014-01-01

    A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resistant. The molecular geometry, vibrational spectra, electronic and NMR spectral interpretation of Flutamide have been studied with the aid of density functional theory method (DFT). The vibrational assignments of the normal modes were performed on the basis of the PED calculations using the VEDA 4 program. Comparison of computational results with X-ray diffraction results of Flutamide allowed the evaluation of structure predictions and confirmed B3LYP/6-31G(d,p) as accurate for structure determination. Application of scaling factors for IR and Raman frequency predictions showed good agreement with experimental values. This is supported the assignment of the major contributors of the vibration modes of the title compound. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The comparison of measured FTIR, FT-Raman, and UV-Visible data to calculated values allowed assignment of major spectral features of the title molecule. Besides, Frontier molecular orbital analyze was also investigated using theoretical calculations.

  5. Theoretical study of the partial derivatives produced by numerical integration of satellite orbits.

    NASA Astrophysics Data System (ADS)

    Hadjifotinou, K. G.; Ichtiaroglou, S.

    1997-06-01

    For the two-body system Saturn-Mimas and the theoretical three-body non-resonant system Saturn-Mimas-Tethys we present a theoretical analysis of the behaviour of the partial derivatives of the satellites' coordinates with respect to the parameters of the system, namely the satellites' initial conditions and their mass-ratios over Saturn. With the use of Floquet theory for the stability of periodic orbits we prove that all the partial derivatives have amplitudes that increase linearly with time. Their motion is a combination of periodic motions the periods of which can also be accurately predicted by the theory. This theoretical model can be used for checking the accuracy of the results of the different numerical integration methods used on satellite systems with the purpose of fitting the results to observations or analytical theories. On this basis, in the last part of the paper we extend the investigation of Hadjifotinou & Harper (1995A&A...303..940H) on the stability and efficience of the 10^th^-order Gauss-Jackson backward difference and the Runge-Kutta-Nystroem RKN12(10)17M methods by now applying them to the above mentioned three-body system.

  6. Are National HFC Inventory Reports Accurate?

    NASA Astrophysics Data System (ADS)

    Lunt, M. F.; Rigby, M. L.; Ganesan, A.; Manning, A.; O'Doherty, S.; Prinn, R. G.; Saito, T.; Harth, C. M.; Muhle, J.; Weiss, R. F.; Salameh, P.; Arnold, T.; Yokouchi, Y.; Krummel, P. B.; Steele, P.; Fraser, P. J.; Li, S.; Park, S.; Kim, J.; Reimann, S.; Vollmer, M. K.; Lunder, C. R.; Hermansen, O.; Schmidbauer, N.; Young, D.; Simmonds, P. G.

    2014-12-01

    Hydrofluorocarbons (HFCs) were introduced as replacements for ozone depleting chlorinated gases due to their negligible ozone depletion potential. As a result, these potent greenhouse gases are now rapidly increasing in atmospheric mole fraction. However, at present, less than 50% of HFC emissions, as inferred from models combined with atmospheric measurements (top-down methods), can be accounted for by the annual national reports to the United Nations Framework Convention on Climate Change (UNFCCC). There are at least two possible reasons for the discrepancy. Firstly, significant emissions could be originating from countries not required to report to the UNFCCC ("non-Annex 1" countries). Secondly, emissions reports themselves may be subject to inaccuracies. For example the HFC emission factors used in the 'bottom-up' calculation of emissions tend to be technology-specific (refrigeration, air conditioning etc.), but not tuned to the properties of individual HFCs. To provide a new top-down perspective, we inferred emissions using high frequency HFC measurements from the Advanced Global Atmospheric Gases Experiment (AGAGE) and the National Institute for Environmental Studies (NIES) networks. Global and regional emissions information was inferred from these measurements using a coupled Eulerian and Lagrangian system, based on NCAR's MOZART model and the UK Met Office NAME model. Uncertainties in this measurement and modelling framework were investigated using a hierarchical Bayesian inverse method. Global and regional emissions estimates for five of the major HFCs (HFC-134a, HFC-125, HFC-143a, HFC-32, HFC-152a) from 2004-2012 are presented. It was found that, when aggregated, the top-down estimates from Annex 1 countries agreed remarkably well with the reported emissions, suggesting the non-Annex 1 emissions make up the difference with the top-down global estimate. However, when these HFC species are viewed individually we find that emissions of HFC-134a are over

  7. An Accurate Potential Energy Surface for H2O

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    We have carried out extensive high quality ab initio electronic structure calculations of the ground state potential energy surface (PES) and dipole moment function (DMF) for H2O. A small adjustment is made to the PES to improve the agreement of line positions from theory and experiment. The theoretical line positions are obtained from variational ro-vibrational calculations using the exact kinetic energy operator. For the lines being fitted, the root-mean-square error was reduced from 6.9 to 0.08 /cm. We were then able to match 30,092 of the 30,117 lines from the HITRAN 96 data base to theoretical lines, and 80% of the line positions differed less than 0.1 /cm. About 3% of the line positions in the experimental data base appear to be incorrect. Theory predicts the existence of many additional weak lines with intensities above the cutoff used in the data base. To obtain results of similar accuracy for HDO, a mass dependent correction to the PH is introduced and is parameterized by simultaneously fitting line positions for HDO and D2O. The mass dependent PH has good predictive value for T2O and HTO. Nonadiabatic effects are not explicitly included. Line strengths for vibrational bands summed over rotational levels usually agree well between theory and experiment, but individual line strengths can differ greatly. A high temperature line list containing about 380 million lines has been generated using the present PES and DMF

  8. Accurate Measurement of Bone Density with QCT

    NASA Technical Reports Server (NTRS)

    Cleek, Tammy M.; Beaupre, Gary S.; Matsubara, Miki; Whalen, Robert T.; Dalton, Bonnie P. (Technical Monitor)

    2002-01-01

    The objective of this study was to determine the accuracy of bone density measurement with a new OCT technology. A phantom was fabricated using two materials, a water-equivalent compound and hydroxyapatite (HA), combined in precise proportions (QRM GrnbH, Germany). The phantom was designed to have the approximate physical size and range in bone density as a human calcaneus, with regions of 0, 50, 100, 200, 400, and 800 mg/cc HA. The phantom was scanned at 80, 120 and 140 KVp with a GE CT/i HiSpeed Advantage scanner. A ring of highly attenuating material (polyvinyl chloride or teflon) was slipped over the phantom to alter the image by introducing non-axi-symmetric beam hardening. Images were corrected with a new OCT technology using an estimate of the effective X-ray beam spectrum to eliminate beam hardening artifacts. The algorithm computes the volume fraction of HA and water-equivalent matrix in each voxel. We found excellent agreement between expected and computed HA volume fractions. Results were insensitive to beam hardening ring material, HA concentration, and scan voltage settings. Data from all 3 voltages with a best fit linear regression are displays.

  9. A Fast and Accurate Unconstrained Face Detector.

    PubMed

    Liao, Shengcai; Jain, Anil K; Li, Stan Z

    2016-02-01

    We propose a method to address challenges in unconstrained face detection, such as arbitrary pose variations and occlusions. First, a new image feature called Normalized Pixel Difference (NPD) is proposed. NPD feature is computed as the difference to sum ratio between two pixel values, inspired by the Weber Fraction in experimental psychology. The new feature is scale invariant, bounded, and is able to reconstruct the original image. Second, we propose a deep quadratic tree to learn the optimal subset of NPD features and their combinations, so that complex face manifolds can be partitioned by the learned rules. This way, only a single soft-cascade classifier is needed to handle unconstrained face detection. Furthermore, we show that the NPD features can be efficiently obtained from a look up table, and the detection template can be easily scaled, making the proposed face detector very fast. Experimental results on three public face datasets (FDDB, GENKI, and CMU-MIT) show that the proposed method achieves state-of-the-art performance in detecting unconstrained faces with arbitrary pose variations and occlusions in cluttered scenes. PMID:26761729

  10. Accurate water maser positions from HOPS

    NASA Astrophysics Data System (ADS)

    Walsh, Andrew J.; Purcell, Cormac R.; Longmore, Steven N.; Breen, Shari L.; Green, James A.; Harvey-Smith, Lisa; Jordan, Christopher H.; Macpherson, Christopher

    2014-08-01

    We report on high spatial resolution water maser observations, using the Australia Telescope Compact Array, towards water maser sites previously identified in the H2O southern Galactic Plane Survey (HOPS). Of the 540 masers identified in the single-dish observations of Walsh et al., we detect emission in all but 31 fields. We report on 2790 spectral features (maser spots), with brightnesses ranging from 0.06 to 576 Jy and with velocities ranging from -238.5 to +300.5 km s-1. These spectral features are grouped into 631 maser sites. We have compared the positions of these sites to the literature to associate the sites with astrophysical objects. We identify 433 (69 per cent) with star formation, 121 (19 per cent) with evolved stars and 77 (12 per cent) as unknown. We find that maser sites associated with evolved stars tend to have more maser spots and have smaller angular sizes than those associated with star formation. We present evidence that maser sites associated with evolved stars show an increased likelihood of having a velocity range between 15 and 35 km s-1 compared to other maser sites. Of the 31 non-detections, we conclude they were not detected due to intrinsic variability and confirm previous results showing that such variable masers tend to be weaker and have simpler spectra with fewer peaks.

  11. Micromagnetometer calibration for accurate orientation estimation.

    PubMed

    Zhang, Zhi-Qiang; Yang, Guang-Zhong

    2015-02-01

    Micromagnetometers, together with inertial sensors, are widely used for attitude estimation for a wide variety of applications. However, appropriate sensor calibration, which is essential to the accuracy of attitude reconstruction, must be performed in advance. Thus far, many different magnetometer calibration methods have been proposed to compensate for errors such as scale, offset, and nonorthogonality. They have also been used for obviate magnetic errors due to soft and hard iron. However, in order to combine the magnetometer with inertial sensor for attitude reconstruction, alignment difference between the magnetometer and the axes of the inertial sensor must be determined as well. This paper proposes a practical means of sensor error correction by simultaneous consideration of sensor errors, magnetic errors, and alignment difference. We take the summation of the offset and hard iron error as the combined bias and then amalgamate the alignment difference and all the other errors as a transformation matrix. A two-step approach is presented to determine the combined bias and transformation matrix separately. In the first step, the combined bias is determined by finding an optimal ellipsoid that can best fit the sensor readings. In the second step, the intrinsic relationships of the raw sensor readings are explored to estimate the transformation matrix as a homogeneous linear least-squares problem. Singular value decomposition is then applied to estimate both the transformation matrix and magnetic vector. The proposed method is then applied to calibrate our sensor node. Although there is no ground truth for the combined bias and transformation matrix for our node, the consistency of calibration results among different trials and less than 3(°) root mean square error for orientation estimation have been achieved, which illustrates the effectiveness of the proposed sensor calibration method for practical applications. PMID:25265625

  12. Robust Accurate Non-Invasive Analyte Monitor

    DOEpatents

    Robinson, Mark R.

    1998-11-03

    An improved method and apparatus for determining noninvasively and in vivo one or more unknown values of a known characteristic, particularly the concentration of an analyte in human tissue. The method includes: (1) irradiating the tissue with infrared energy (400 nm-2400 nm) having at least several wavelengths in a given range of wavelengths so that there is differential absorption of at least some of the wavelengths by the tissue as a function of the wavelengths and the known characteristic, the differential absorption causeing intensity variations of the wavelengths incident from the tissue; (2) providing a first path through the tissue; (3) optimizing the first path for a first sub-region of the range of wavelengths to maximize the differential absorption by at least some of the wavelengths in the first sub-region; (4) providing a second path through the tissue; and (5) optimizing the second path for a second sub-region of the range, to maximize the differential absorption by at least some of the wavelengths in the second sub-region. In the preferred embodiment a third path through the tissue is provided for, which path is optimized for a third sub-region of the range. With this arrangement, spectral variations which are the result of tissue differences (e.g., melanin and temperature) can be reduced. At least one of the paths represents a partial transmission path through the tissue. This partial transmission path may pass through the nail of a finger once and, preferably, twice. Also included are apparatus for: (1) reducing the arterial pulsations within the tissue; and (2) maximizing the blood content i the tissue.

  13. Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1Π of 7LiH

    NASA Astrophysics Data System (ADS)

    Shi, De-Heng; Liu, Yu-Fang; Sun, Jin-Feng; Zhu, Zun-Lue; Yang, Xiang-Dong

    2006-12-01

    The reasonable dissociation limit of the second excited singlet state B1Π of 7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B1Π state are calculated using a symmetry-adapted-cluster configuration-interaction method in full active space. The whole potential energy curve for the B1Π state is obtained over the internuclear distance ranging from about 0.10 nm to 0.54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B1Π state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B1Π state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.

  14. A theoretical study of microwave beam absorption by a rectenna

    NASA Technical Reports Server (NTRS)

    Ott, J. H.; Rice, J. S.; Thorn, D. C.

    1981-01-01

    The results of a theoretical study of microwave beam absorption by a Rectenna are given. Total absorption of the power beam is shown to be theoretically possible. Several improvements in the Rectenna design are indicated as a result of analytic modeling. The nature of Rectenna scattering and atmospheric effects are discussed.

  15. Obtaining Accurate Change Detection Results from High-Resolution Satellite Sensors

    NASA Technical Reports Server (NTRS)

    Bryant, N.; Bunch, W.; Fretz, R.; Kim, P.; Logan, T.; Smyth, M.; Zobrist, A.

    2012-01-01

    Multi-date acquisitions of high-resolution imaging satellites (e.g. GeoEye and WorldView), can display local changes of current economic interest. However, their large data volume precludes effective manual analysis, requiring image co-registration followed by image-to-image change detection, preferably with minimal analyst attention. We have recently developed an automatic change detection procedure that minimizes false-positives. The processing steps include: (a) Conversion of both the pre- and post- images to reflectance values (this step is of critical importance when different sensors are involved); reflectance values can be either top-of-atmosphere units or have full aerosol optical depth calibration applied using bi-directional reflectance knowledge. (b) Panchromatic band image-to-image co-registration, using an orthorectified base reference image (e.g. Digital Orthophoto Quadrangle) and a digital elevation model; this step can be improved if a stereo-pair of images have been acquired on one of the image dates. (c) Pan-sharpening of the multispectral data to assure recognition of change objects at the highest resolution. (d) Characterization of multispectral data in the post-image ( i.e. the background) using unsupervised cluster analysis. (e) Band ratio selection in the post-image to separate surface materials of interest from the background. (f) Preparing a pre-to-post change image. (g) Identifying locations where change has occurred involving materials of interest.

  16. Accurate Determination of Conformational Transitions in Oligomeric Membrane Proteins

    PubMed Central

    Sanz-Hernández, Máximo; Vostrikov, Vitaly V.; Veglia, Gianluigi; De Simone, Alfonso

    2016-01-01

    The structural dynamics governing collective motions in oligomeric membrane proteins play key roles in vital biomolecular processes at cellular membranes. In this study, we present a structural refinement approach that combines solid-state NMR experiments and molecular simulations to accurately describe concerted conformational transitions identifying the overall structural, dynamical, and topological states of oligomeric membrane proteins. The accuracy of the structural ensembles generated with this method is shown to reach the statistical error limit, and is further demonstrated by correctly reproducing orthogonal NMR data. We demonstrate the accuracy of this approach by characterising the pentameric state of phospholamban, a key player in the regulation of calcium uptake in the sarcoplasmic reticulum, and by probing its dynamical activation upon phosphorylation. Our results underline the importance of using an ensemble approach to characterise the conformational transitions that are often responsible for the biological function of oligomeric membrane protein states. PMID:26975211

  17. Accurate ab initio energy gradients in chemical compound space.

    PubMed

    Anatole von Lilienfeld, O

    2009-10-28

    Analytical potential energy derivatives, based on the Hellmann-Feynman theorem, are presented for any pair of isoelectronic compounds. Since energies are not necessarily monotonic functions between compounds, these derivatives can fail to predict the right trends of the effect of alchemical mutation. However, quantitative estimates without additional self-consistency calculations can be made when the Hellmann-Feynman derivative is multiplied with a linearization coefficient that is obtained from a reference pair of compounds. These results suggest that accurate predictions can be made regarding any molecule's energetic properties as long as energies and gradients of three other molecules have been provided. The linearization coefficent can be interpreted as a quantitative measure of chemical similarity. Presented numerical evidence includes predictions of electronic eigenvalues of saturated and aromatic molecular hydrocarbons. PMID:19894922

  18. Accurate finite difference methods for time-harmonic wave propagation

    NASA Technical Reports Server (NTRS)

    Harari, Isaac; Turkel, Eli

    1994-01-01

    Finite difference methods for solving problems of time-harmonic acoustics are developed and analyzed. Multidimensional inhomogeneous problems with variable, possibly discontinuous, coefficients are considered, accounting for the effects of employing nonuniform grids. A weighted-average representation is less sensitive to transition in wave resolution (due to variable wave numbers or nonuniform grids) than the standard pointwise representation. Further enhancement in method performance is obtained by basing the stencils on generalizations of Pade approximation, or generalized definitions of the derivative, reducing spurious dispersion, anisotropy and reflection, and by improving the representation of source terms. The resulting schemes have fourth-order accurate local truncation error on uniform grids and third order in the nonuniform case. Guidelines for discretization pertaining to grid orientation and resolution are presented.

  19. Neutron supermirrors: an accurate theory for layer thickness computation

    NASA Astrophysics Data System (ADS)

    Bray, Michael

    2001-11-01

    We present a new theory for the computation of Super-Mirror stacks, using accurate formulas derived from the classical optics field. Approximations are introduced into the computation, but at a later stage than existing theories, providing a more rigorous treatment of the problem. The final result is a continuous thickness stack, whose properties can be determined at the outset of the design. We find that the well-known fourth power dependence of number of layers versus maximum angle is (of course) asymptotically correct. We find a formula giving directly the relation between desired reflectance, maximum angle, and number of layers (for a given pair of materials). Note: The author of this article, a classical opticist, has limited knowledge of the Neutron world, and begs forgiveness for any shortcomings, erroneous assumptions and/or misinterpretation of previous authors' work on the subject.

  20. Accurate determination of cobalt traces in several biological reference materials.

    PubMed

    Dybczyński, R; Danko, B

    1994-01-01

    A newly devised, very accurate ("definitive") method for the determination of trace amounts of cobalt in biological materials was validated by the analysis of several certified reference materials. The method is based on a combination of neutron activation and selective and quantitative postirradiation isolation of radiocobalt from practically all other radionuclides by ion-exchange and extraction chromatography followed by gamma-ray spectrometric measurement. The significance of criteria that should be fulfilled in order to accept a given result as obtained by the "definitive method" is emphasized. In view of the demonstrated very good accuracy of the method, it is suggested that our values for cobalt content in those reference materials in which it was originally not certified (SRM 1570 spinach, SRM 1571 orchard leaves, SRM 1577 bovine liver, and Czechoslovak bovine liver 12-02-01) might be used as provisional certified values. PMID:7710879

  1. Efficient and Accurate Indoor Localization Using Landmark Graphs

    NASA Astrophysics Data System (ADS)

    Gu, F.; Kealy, A.; Khoshelham, K.; Shang, J.

    2016-06-01

    Indoor localization is important for a variety of applications such as location-based services, mobile social networks, and emergency response. Fusing spatial information is an effective way to achieve accurate indoor localization with little or with no need for extra hardware. However, existing indoor localization methods that make use of spatial information are either too computationally expensive or too sensitive to the completeness of landmark detection. In this paper, we solve this problem by using the proposed landmark graph. The landmark graph is a directed graph where nodes are landmarks (e.g., doors, staircases, and turns) and edges are accessible paths with heading information. We compared the proposed method with two common Dead Reckoning (DR)-based methods (namely, Compass + Accelerometer + Landmarks and Gyroscope + Accelerometer + Landmarks) by a series of experiments. Experimental results show that the proposed method can achieve 73% accuracy with a positioning error less than 2.5 meters, which outperforms the other two DR-based methods.

  2. CLOMP: Accurately Characterizing OpenMP Application Overheads

    SciTech Connect

    Bronevetsky, G; Gyllenhaal, J; de Supinski, B

    2008-02-11

    Despite its ease of use, OpenMP has failed to gain widespread use on large scale systems, largely due to its failure to deliver sufficient performance. Our experience indicates that the cost of initiating OpenMP regions is simply too high for the desired OpenMP usage scenario of many applications. In this paper, we introduce CLOMP, a new benchmark to characterize this aspect of OpenMP implementations accurately. CLOMP complements the existing EPCC benchmark suite to provide simple, easy to understand measurements of OpenMP overheads in the context of application usage scenarios. Our results for several OpenMP implementations demonstrate that CLOMP identifies the amount of work required to compensate for the overheads observed with EPCC. Further, we show that CLOMP also captures limitations for OpenMP parallelization on NUMA systems.

  3. Accurate reactions open up the way for more cooperative societies

    NASA Astrophysics Data System (ADS)

    Vukov, Jeromos

    2014-09-01

    We consider a prisoner's dilemma model where the interaction neighborhood is defined by a square lattice. Players are equipped with basic cognitive abilities such as being able to distinguish their partners, remember their actions, and react to their strategy. By means of their short-term memory, they can remember not only the last action of their partner but the way they reacted to it themselves. This additional accuracy in the memory enables the handling of different interaction patterns in a more appropriate way and this results in a cooperative community with a strikingly high cooperation level for any temptation value. However, the more developed cognitive abilities can only be effective if the copying process of the strategies is accurate enough. The excessive extent of faulty decisions can deal a fatal blow to the possibility of stable cooperative relations.

  4. Equifinality and its violations in a redundant system: multifinger accurate force production

    PubMed Central

    Wilhelm, Luke; Zatsiorsky, Vladimir M.

    2013-01-01

    We explored a hypothesis that transient perturbations applied to a redundant system result in equifinality in the space of task-related performance variables but not in the space of elemental variables. The subjects pressed with four fingers and produced an accurate constant total force level. The “inverse piano” device was used to lift and lower one of the fingers smoothly. The subjects were instructed “not to intervene voluntarily” with possible force changes. Analysis was performed in spaces of finger forces and finger modes (hypothetical neural commands to fingers) as elemental variables. Lifting a finger led to an increase in its force and a decrease in the forces of the other three fingers; the total force increased. Lowering the finger back led to a drop in the force of the perturbed finger. At the final state, the sum of the variances of finger forces/modes computed across repetitive trials was significantly higher than the variance of the total force/mode. Most variance of the individual finger force/mode changes between the preperturbation and postperturbation states was compatible with constant total force. We conclude that a transient perturbation applied to a redundant system leads to relatively small variance in the task-related performance variable (equifinality), whereas in the space of elemental variables much more variance occurs that does not lead to total force changes. We interpret the results within a general theoretical scheme that incorporates the ideas of hierarchically organized control, control with referent configurations, synergic control, and the uncontrolled manifold hypothesis. PMID:23904497

  5. Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds

    PubMed Central

    Castro, Maria Eugenia; Percino, Maria Judith; Chapela, Victor M.; Ceron, Margarita; Soriano-Moro, Guillermo; Lopez-Cruz, Jorge; Melendez, Francisco J.

    2013-01-01

    A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyryl)pyridine, trans-2-[3-methyl-(m-cyanostyryl)] pyridine and trans-4-(m-cyanostyryl)pyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were carried out using the Density Functional Theory (DFT) in both gas and solution phases. For theoretical UV-Vis and 1H NMR spectra, the Time-Dependent DFT (TD-DFT) and the Gauge-Including Atomic Orbital (GIAO) methods were used, respectively. The theoretical characterization matched the experimental measurements, showing a good correlation. The effect of cyano- and methyl-substituents, as well as of the N-atom position in the pyridine ring on the UV-Vis, IR and NMR spectra, was evaluated. The UV-Vis results showed no significant effect due to electron-withdrawing cyano- and electron-donating methyl-substituents. The N-atom position, however, caused a slight change in the maximum absorption wavelengths. The IR normal modes were assigned for the cyano- and methyl-groups. 1H NMR spectra showed the typical doublet signals due to protons in the trans position of a double bond. The theoretical characterization was visibly useful to assign accurately the signals in IR and 1H NMR spectra, as well as to identify the most probable conformation that could be present in the formation of the styrylpyridine-like compounds. PMID:23429190

  6. Onboard Autonomous Corrections for Accurate IRF Pointing.

    NASA Astrophysics Data System (ADS)

    Jorgensen, J. L.; Betto, M.; Denver, T.

    2002-05-01

    filtered GPS updates, a world time clock, astrometric correction tables, and a attitude output transform system, that allow the ASC to deliver the spacecraft attitude relative to the Inertial Reference Frame (IRF) in realtime. This paper describes the operations of the onboard autonomy of the ASC, which in realtime removes the residuals from the attitude measurements, whereby a timely IRF attitude at arcsecond level, is delivered to the AOCS (or sent to ground). A discussion about achievable robustness and accuracy is given, and compared to inflight results from the operations of the two Advanced Stellar Compass's (ASC), which are flying in LEO onboard the German geo-potential research satellite CHAMP. The ASC's onboard CHAMP are dual head versions, i.e. each processing unit is attached to two star camera heads. The dual head configuration is primarily employed to achieve a carefree AOCS control with respect to the Sun, Moon and Earth, and to increase the attitude accuracy, but it also enables onboard estimation and removal of thermal generated biases.

  7. Accurate molecular classification of cancer using simple rules

    PubMed Central

    Wang, Xiaosheng; Gotoh, Osamu

    2009-01-01

    Background One intractable problem with using microarray data analysis for cancer classification is how to reduce the extremely high-dimensionality gene feature data to remove the effects of noise. Feature selection is often used to address this problem by selecting informative genes from among thousands or tens of thousands of genes. However, most of the existing methods of microarray-based cancer classification utilize too many genes to achieve accurate classification, which often hampers the interpretability of the models. For a better understanding of the classification results, it is desirable to develop simpler rule-based models with as few marker genes as possible. Methods We screened a small number of informative single genes and gene pairs on the basis of their depended degrees proposed in rough sets. Applying the decision rules induced by the selected genes or gene pairs, we constructed cancer classifiers. We tested the efficacy of the classifiers by leave-one-out cross-validation (LOOCV) of training sets and classification of independent test sets. Results We applied our methods to five cancerous gene expression datasets: leukemia (acute lymphoblastic leukemia [ALL] vs. acute myeloid leukemia [AML]), lung cancer, prostate cancer, breast cancer, and leukemia (ALL vs. mixed-lineage leukemia [MLL] vs. AML). Accurate classification outcomes were obtained by utilizing just one or two genes. Some genes that correlated closely with the pathogenesis of relevant cancers were identified. In terms of both classification performance and algorithm simplicity, our approach outperformed or at least matched existing methods. Conclusion In cancerous gene expression datasets, a small number of genes, even one or two if selected correctly, is capable of achieving an ideal cancer classification effect. This finding also means that very simple rules may perform well for cancerous class prediction. PMID:19874631

  8. Cerebral cortical activity associated with non-experts' most accurate motor performance.

    PubMed

    Dyke, Ford; Godwin, Maurice M; Goel, Paras; Rehm, Jared; Rietschel, Jeremy C; Hunt, Carly A; Miller, Matthew W

    2014-10-01

    This study's specific aim was to determine if non-experts' most accurate motor performance is associated with verbal-analytic- and working memory-related cerebral cortical activity during motor preparation. To assess this, EEG was recorded from non-expert golfers executing putts; EEG spectral power and coherence were calculated for the epoch preceding putt execution; and spectral power and coherence for the five most accurate putts were contrasted with that for the five least accurate. Results revealed marked power in the theta frequency bandwidth at all cerebral cortical regions for the most accurate putts relative to the least accurate, and considerable power in the low-beta frequency bandwidth at the left temporal region for the most accurate compared to the least. As theta power is associated with working memory and low-beta power at the left temporal region with verbal analysis, results suggest non-experts' most accurate motor performance is associated with verbal-analytic- and working memory-related cerebral cortical activity during motor preparation. PMID:25058623

  9. Statistical-theoretical investigation of the thermal rate coefficient and branching ratio for the reaction O + HCN. -->. products

    SciTech Connect

    Miller, J.A.; Parrish, C.; Brown, N.J.

    1986-07-17

    Using the BAC-MP4 potential surface parameters of Melius and Binkley, we have predicted the thermal rate coefficients for the two reactions: O + HCN ..-->.. NCO + H (a) and O + HCN ..-->.. NH + CO (b). Several levels of approximation are used in the theoretical treatment: a, canonical theory; b, canonical theory with Wigner tunneling correction; c, microcanonical theory (energy conserving); d, microcanonical/J-conservative theory (conserves both energy and angular momentum); e, microcanonical/J-conservative theory with one-dimensional tunneling. At high temperature the available experimental results are predicted accurately by even the crudest theoretical treatment (canonical theory). At lower temperature the theoretical predictions using the basic BAC-MP4 parameters are too low. However, adjustments to the BAC-MP4 energy barriers within their stated error limits lead to satisfactory agreement with experiment over the entire temperature range where experimental results are available (500 to 2500 K). The most important results of the investigation concern the dependence of the predictions on the level of approximation. Each successive refinement in the theory produces larger values of k/sub b/. The details of the theoretical treatment and comparisons with experiment are described in detail.

  10. Use of an inertial navigation system for accurate track recovery and coastal oceanographic measurements

    NASA Technical Reports Server (NTRS)

    Oliver, B. M.; Gower, J. F. R.

    1977-01-01

    A data acquisition system using a Litton LTN-51 inertial navigation unit (INU) was tested and used for aircraft track recovery and for location and tracking from the air of targets at sea. The characteristic position drift of the INU is compensated for by sighting landmarks of accurately known position at discrete time intervals using a visual sighting system in the transparent nose of the Beechcraft 18 aircraft used. For an aircraft altitude of about 300 m, theoretical and experimental tests indicate that calculated aircraft and/or target positions obtained from the interpolated INU drift curve will be accurate to within 10 m for landmarks spaced approximately every 15 minutes in time. For applications in coastal oceanography, such as surface current mapping by tracking artificial targets, the system allows a broad area to be covered without use of high altitude photography and its attendant needs for large targets and clear weather.

  11. Accurate band-to-band registration of AOTF imaging spectrometer using motion detection technology

    NASA Astrophysics Data System (ADS)

    Zhou, Pengwei; Zhao, Huijie; Jin, Shangzhong; Li, Ningchuan

    2016-05-01

    This paper concerns the problem of platform vibration induced band-to-band misregistration with acousto-optic imaging spectrometer in spaceborne application. Registrating images of different bands formed at different time or different position is difficult, especially for hyperspectral images form acousto-optic tunable filter (AOTF) imaging spectrometer. In this study, a motion detection method is presented using the polychromatic undiffracted beam of AOTF. The factors affecting motion detect accuracy are analyzed theoretically, and calculations show that optical distortion is an easily overlooked factor to achieve accurate band-to-band registration. Hence, a reflective dual-path optical system has been proposed for the first time, with reduction of distortion and chromatic aberration, indicating the potential of higher registration accuracy. Consequently, a spectra restoration experiment using additional motion detect channel is presented for the first time, which shows the accurate spectral image registration capability of this technique.

  12. Accurate quantification of supercoiled DNA by digital PCR.

    PubMed

    Dong, Lianhua; Yoo, Hee-Bong; Wang, Jing; Park, Sang-Ryoul

    2016-01-01

    Digital PCR (dPCR) as an enumeration-based quantification method is capable of quantifying the DNA copy number without the help of standards. However, it can generate false results when the PCR conditions are not optimized. A recent international comparison (CCQM P154) showed that most laboratories significantly underestimated the concentration of supercoiled plasmid DNA by dPCR. Mostly, supercoiled DNAs are linearized before dPCR to avoid such underestimations. The present study was conducted to overcome this problem. In the bilateral comparison, the National Institute of Metrology, China (NIM) optimized and applied dPCR for supercoiled DNA determination, whereas Korea Research Institute of Standards and Science (KRISS) prepared the unknown samples and quantified them by flow cytometry. In this study, several factors like selection of the PCR master mix, the fluorescent label, and the position of the primers were evaluated for quantifying supercoiled DNA by dPCR. This work confirmed that a 16S PCR master mix avoided poor amplification of the supercoiled DNA, whereas HEX labels on dPCR probe resulted in robust amplification curves. Optimizing the dPCR assay based on these two observations resulted in accurate quantification of supercoiled DNA without preanalytical linearization. This result was validated in close agreement (101~113%) with the result from flow cytometry. PMID:27063649

  13. Accurate quantification of supercoiled DNA by digital PCR

    PubMed Central

    Dong, Lianhua; Yoo, Hee-Bong; Wang, Jing; Park, Sang-Ryoul

    2016-01-01

    Digital PCR (dPCR) as an enumeration-based quantification method is capable of quantifying the DNA copy number without the help of standards. However, it can generate false results when the PCR conditions are not optimized. A recent international comparison (CCQM P154) showed that most laboratories significantly underestimated the concentration of supercoiled plasmid DNA by dPCR. Mostly, supercoiled DNAs are linearized before dPCR to avoid such underestimations. The present study was conducted to overcome this problem. In the bilateral comparison, the National Institute of Metrology, China (NIM) optimized and applied dPCR for supercoiled DNA determination, whereas Korea Research Institute of Standards and Science (KRISS) prepared the unknown samples and quantified them by flow cytometry. In this study, several factors like selection of the PCR master mix, the fluorescent label, and the position of the primers were evaluated for quantifying supercoiled DNA by dPCR. This work confirmed that a 16S PCR master mix avoided poor amplification of the supercoiled DNA, whereas HEX labels on dPCR probe resulted in robust amplification curves. Optimizing the dPCR assay based on these two observations resulted in accurate quantification of supercoiled DNA without preanalytical linearization. This result was validated in close agreement (101~113%) with the result from flow cytometry. PMID:27063649

  14. Accurate measurement of the electron beam polarization in JLab Hall A using Compton polarimetry

    SciTech Connect

    S. Escoffier; P.Y. Bertin; M. Brossard; E. Burtin; C. Cavata; N. Colombel; C.W. de Jager; A. Delbart; D. Lhuillier; F. Marie; J. Mitchell; D. Neyret; T. Pussieux

    2005-05-01

    A major advance in accurate electron beam polarization measurement has been achieved at Jlab Hall A with a Compton polarimeter based on a Fabry-Perot cavity photon beam amplifier. At an electron energy of 4.6 GeV and a beam current of 40 uA, a total relative uncertainty of 1.5% is typically achieved within 40 min of data taking. Under the same conditions monitoring of the polarization is accurate at a level of 1%. These unprecedented results make Compton polarimetry an essential tool for modern parity-violation experiments, which require very accurate electron beam polarization measurements.

  15. Equilibrium gas flow computations. I - Accurate and efficient calculation of equilibrium gas properties

    NASA Technical Reports Server (NTRS)

    Liu, Yen; Vinokur, Marcel

    1989-01-01

    This paper treats the accurate and efficient calculation of thermodynamic properties of arbitrary gas mixtures for equilibrium flow computations. New improvements in the Stupochenko-Jaffe model for the calculation of thermodynamic properties of diatomic molecules are presented. A unified formulation of equilibrium calculations for gas mixtures in terms of irreversible entropy is given. Using a highly accurate thermo-chemical data base, a new, efficient and vectorizable search algorithm is used to construct piecewise interpolation procedures with generate accurate thermodynamic variable and their derivatives required by modern computational algorithms. Results are presented for equilibrium air, and compared with those given by the Srinivasan program.

  16. A Theoretical Justification for Single Molecule Peptide Sequencing

    PubMed Central

    Swaminathan, Jagannath; Boulgakov, Alexander A.; Marcotte, Edward M.

    2015-01-01

    The proteomes of cells, tissues, and organisms reflect active cellular processes and change continuously in response to intracellular and extracellular cues. Deep, quantitative profiling of the proteome, especially if combined with mRNA and metabolite measurements, should provide an unprecedented view of cell state, better revealing functions and interactions of cell components. Molecular diagnostics and biomarker discovery should benefit particularly from the accurate quantification of proteomes, since complex diseases like cancer change protein abundances and modifications. Currently, shotgun mass spectrometry is the primary technology for high-throughput protein identification and quantification; while powerful, it lacks high sensitivity and coverage. We draw parallels with next-generation DNA sequencing and propose a strategy, termed fluorosequencing, for sequencing peptides in a complex protein sample at the level of single molecules. In the proposed approach, millions of individual fluorescently labeled peptides are visualized in parallel, monitoring changing patterns of fluorescence intensity as N-terminal amino acids are sequentially removed, and using the resulting fluorescence signatures (fluorosequences) to uniquely identify individual peptides. We introduce a theoretical foundation for fluorosequencing and, by using Monte Carlo computer simulations, we explore its feasibility, anticipate the most likely experimental errors, quantify their potential impact, and discuss the broad potential utility offered by a high-throughput peptide sequencing technology. PMID:25714988

  17. Theoretical and material studies on thin-film electroluminescent devices

    NASA Technical Reports Server (NTRS)

    Summers, C. J.; Brennan, K. F.

    1986-01-01

    A theoretical study of resonant tunneling in multilayered heterostructures is presented based on an exact solution of the Schroedinger equation under the application of a constant electric field. By use of the transfer matrix approach, the transmissivity of the structure is determined as a function of the incident electron energy. The approach presented is easily extended to many layer structures where it is more accurate than other existing transfer matrix or WKB models. The transmission resonances are compared to the bound state energies calculated for a finite square well under bias using either an asymmetric square well model or the exact solution of an infinite square well under the application of an electric field. The results show good agreement with other existing models as well as with the bound state energies. The calculations were then applied to a new superlattice structure, the variablly spaced superlattice energy filter, (VSSEP) which is designed such that under bias the spatial quantization levels fully align. Based on these calculations, a new class of resonant tunneling superlattice devices can be designed.

  18. Theoretical study of the structures and electron affinities of the dimers and trimers of the group IB metals (Cu, Ag, and Au)

    NASA Technical Reports Server (NTRS)

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

    1989-01-01

    The molecular structure of both the neutral and negatively charged diatomic and triatomic systems containing the Cu, Ag, and Au metals are determined from ab initio calculations. For the neutral triatomic systems, the lowest energy structure is found to be triangular. The relative stability of the 2A1 and 2B2 structures can be predicted simply by knowing the constituent diatomic bond distances and atomic electron affinities (EAs). The lowest energy structure is linear for all of the negative ions. For anionic clusters containing Au, the Au atom(s) preferentially occupy the terminal position(s). The EAs of the heteronuclear systems can be predicted relatively accurately from a weighted average of the corresponding homonuclear systems. Although the theoretical EAs are systematically too small, accurate predictions for the EAs of the triatomics are obtained by uniformly scaling the ab initio results using the accurate experimental EA values available for the atoms and homonuclear diatomics.

  19. A calibration-independent method for accurate complex permittivity determination of liquid materials

    SciTech Connect

    Hasar, U. C.

    2008-08-15

    This note presents a calibration-independent method for accurate complex permittivity determination of liquid materials. There are two main advantages of the proposed method over those in the literature, which require measurements of two cells with different lengths loaded by the same liquid material. First, it eliminates any inhomogeneity or impurity present in the second sample and decreases the uncertainty in sample thickness. Second, it removes the undesired impacts of measurement plane deterioration on measurements of liquid materials. For validation of the proposed method, we measure the complex permittivity of distilled water and compare its extracted permittivity with the theoretical datum obtained from the Debye equation.

  20. Accurate Sparse-Projection Image Reconstruction via Nonlocal TV Regularization

    PubMed Central

    Zhang, Yi; Zhang, Weihua; Zhou, Jiliu

    2014-01-01

    Sparse-projection image reconstruction is a useful approach to lower the radiation dose; however, the incompleteness of projection data will cause degeneration of imaging quality. As a typical compressive sensing method, total variation has obtained great attention on this problem. Suffering from the theoretical imperfection, total variation will produce blocky effect on smooth regions and blur edges. To overcome this problem, in this paper, we introduce the nonlocal total variation into sparse-projection image reconstruction and formulate the minimization problem with new nonlocal total variation norm. The qualitative and quantitative analyses of numerical as well as clinical results demonstrate the validity of the proposed method. Comparing to other existing methods, our method more efficiently suppresses artifacts caused by low-rank reconstruction and reserves structure information better. PMID:24592168

  1. Accurate statistical associating fluid theory for chain molecules formed from Mie segments.

    PubMed

    Lafitte, Thomas; Apostolakou, Anastasia; Avendaño, Carlos; Galindo, Amparo; Adjiman, Claire S; Müller, Erich A; Jackson, George

    2013-10-21

    A highly accurate equation of state (EOS) for chain molecules formed from spherical segments interacting through Mie potentials (i.e., a generalized Lennard-Jones form with variable repulsive and attractive exponents) is presented. The quality of the theoretical description of the vapour-liquid equilibria (coexistence densities and vapour pressures) and the second-derivative thermophysical properties (heat capacities, isobaric thermal expansivities, and speed of sound) are critically assessed by comparison with molecular simulation and with experimental data of representative real substances. Our new EOS represents a notable improvement with respect to previous versions of the statistical associating fluid theory for variable range interactions (SAFT-VR) of the generic Mie form. The approach makes rigorous use of the Barker and Henderson high-temperature perturbation expansion up to third order in the free energy of the monomer Mie system. The radial distribution function of the reference monomer fluid, which is a prerequisite for the representation of the properties of the fluid of Mie chains within a Wertheim first-order thermodynamic perturbation theory (TPT1), is calculated from a second-order expansion. The resulting SAFT-VR Mie EOS can now be applied to molecular fluids characterized by a broad range of interactions spanning from soft to very repulsive and short-ranged Mie potentials. A good representation of the corresponding molecular-simulation data is achieved for model monomer and chain fluids. When applied to the particular case of the ubiquitous Lennard-Jones potential, our rigorous description of the thermodynamic properties is of equivalent quality to that obtained with the empirical EOSs for LJ monomer (EOS of Johnson et al.) and LJ chain (soft-SAFT) fluids. A key feature of our reformulated SAFT-VR approach is the greatly enhanced accuracy in the near-critical region for chain molecules. This attribute, combined with the accurate modeling of second

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

    NASA Technical Reports Server (NTRS)

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

    1995-01-01

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

  3. A Theoretical Framework of Training Needs Analysis for African Para-Medical Personnel through Distance Education Process.

    ERIC Educational Resources Information Center

    Braimoh, Dele

    1994-01-01

    A theoretical conceptualization of training needs assessment is developed using the example of distance education of paramedical personnel (nurses) in the developing countries of Africa. Accurate training needs analysis and a baseline survey are essential for program development. (SLD)

  4. Accurate measurements of the collision stopping powers for 5 to 30 MeV electrons

    NASA Astrophysics Data System (ADS)

    MacPherson, Miller Shawn

    Accurate knowledge of electron stopping powers is crucial for accurate radiation dosimetry and radiation transport calculations. Current values for stopping powers are based on a theoretical model, with estimated uncertainties of 0.5-1% (1σ) for electron energies greater than 100 keV. This work presents the first measurements of electron collision stopping powers capable of testing the theoretical values within these stated uncertainties. A large NaI spectrometer was used to measure the change in electron energy when an absorbing disk of known thickness was placed in an electron beam. Monte Carlo simulations of the experiment were performed to account for the effects of surrounding materials. Energy differences between the calculated and measured spectra were used to determine corrections to the soft collision component of the theoretical stopping powers employed by the Monte Carlo simulations. Four different elemental materials were studied: Be, Al, Cu, and Ta. This provided a wide range of atomic numbers and densities over which to test the theory. In addition, stopping powers were measured for graphite (both standard and pyrolytic), A-150 tissue equivalent plastic, C-552 air equivalent plastic, and water. The incident electron energies ranged from 5 to 30 MeV. Generally, the measured stopping powers agree with the theoretical values within the experimental uncertainties, which range from 0.4% to 0.7% (1σ). Aluminum, however, exhibits a 0.7% discrepancy at higher electron energies. Furthermore, these measurements have established that the grain density stopping power is appropriate for graphite, contrary to the recommendations of ICRU Report 37. This removes a 0.2% uncertainty in air kerma calibrations, and impacts on dosimetric quantities determined via graphite calorimetry, such as ɛG for Fricke dosimetry and (W/ e)air for ion chamber measurements.

  5. Expert systems should be more accurate than human experts - Evaluation procedures from human judgment and decisionmaking

    NASA Technical Reports Server (NTRS)

    Levi, Keith

    1989-01-01

    Two procedures for the evaluation of the performance of expert systems are illustrated: one procedure evaluates predictive accuracy; the other procedure is complementary in that it uncovers the factors that contribute to predictive accuracy. Using these procedures, it is argued that expert systems should be more accurate than human experts in two senses. One sense is that expert systems must be more accurate to be cost-effective. Previous research is reviewed and original results are presented which show that simple statistical models typically perform better than human experts for the task of combining evidence from a given set of information sources. The results also suggest the second sense in which expert systems should be more accurate than human experts. They reveal that expert systems should share factors that contribute to human accuracy, but not factors that detract from human accuracy. Thus the thesis is that one should both require and expect systems to be more accurate than humans.

  6. Can a surgeon drill accurately at a specified angle?

    PubMed Central

    Brioschi, Valentina; Cook, Jodie; Arthurs, Gareth I

    2016-01-01

    Objectives To investigate whether a surgeon can drill accurately a specified angle and whether surgeon experience, task repetition, drill bit size and perceived difficulty influence drilling angle accuracy. Methods The sample population consisted of final-year students (n=25), non-specialist veterinarians (n=22) and board-certified orthopaedic surgeons (n=8). Each participant drilled a hole twice in a horizontal oak plank at 30°, 45°, 60°, 80°, 85° and 90° angles with either a 2.5  or a 3.5 mm drill bit. Participants then rated the perceived difficulty to drill each angle. The true angle of each hole was measured using a digital goniometer. Results Greater drilling accuracy was achieved at angles closer to 90°. An error of ≤±4° was achieved by 84.5 per cent of participants drilling a 90° angle compared with approximately 20 per cent of participants drilling a 30–45° angle. There was no effect of surgeon experience, task repetition or drill bit size on the mean error for intended versus achieved angle. Increased perception of difficulty was associated with the more acute angles and decreased accuracy, but not experience level. Clinical significance This study shows that surgeon ability to drill accurately (within ±4° error) is limited, particularly at angles ≤60°. In situations where drill angle is critical, use of computer-assisted navigation or custom-made drill guides may be preferable. PMID:27547423

  7. Motor equivalence during multi-finger accurate force production

    PubMed Central

    Mattos, Daniela; Schöner, Gregor; Zatsiorsky, Vladimir M.; Latash, Mark L.

    2014-01-01

    We explored stability of multi-finger cyclical accurate force production action by analysis of responses to small perturbations applied to one of the fingers and inter-cycle analysis of variance. Healthy subjects performed two versions of the cyclical task, with and without an explicit target. The “inverse piano” apparatus was used to lift/lower a finger by 1 cm over 0.5 s; the subjects were always instructed to perform the task as accurate as they could at all times. Deviations in the spaces of finger forces and modes (hypothetical commands to individual fingers) were quantified in directions that did not change total force (motor equivalent) and in directions that changed the total force (non-motor equivalent). Motor equivalent deviations started immediately with the perturbation and increased progressively with time. After a sequence of lifting-lowering perturbations leading to the initial conditions, motor equivalent deviations were dominating. These phenomena were less pronounced for analysis performed with respect to the total moment of force with respect to an axis parallel to the forearm/hand. Analysis of inter-cycle variance showed consistently higher variance in a subspace that did not change the total force as compared to the variance that affected total force. We interpret the results as reflections of task-specific stability of the redundant multi-finger system. Large motor equivalent deviations suggest that reactions of the neuromotor system to a perturbation involve large changes of neural commands that do not affect salient performance variables, even during actions with the purpose to correct those salient variables. Consistency of the analyses of motor equivalence and variance analysis provides additional support for the idea of task-specific stability ensured at a neural level. PMID:25344311

  8. Accurate skin dose measurements using radiochromic film in clinical applications

    SciTech Connect

    Devic, S.; Seuntjens, J.; Abdel-Rahman, W.; Evans, M.; Olivares, M.; Podgorsak, E.B.; Vuong, Te; Soares, Christopher G.

    2006-04-15

    Megavoltage x-ray beams exhibit the well-known phenomena of dose buildup within the first few millimeters of the incident phantom surface, or the skin. Results of the surface dose measurements, however, depend vastly on the measurement technique employed. Our goal in this study was to determine a correction procedure in order to obtain an accurate skin dose estimate at the clinically relevant depth based on radiochromic film measurements. To illustrate this correction, we have used as a reference point a depth of 70 {mu}. We used the new GAFCHROMIC[reg] dosimetry films (HS, XR-T, and EBT) that have effective points of measurement at depths slightly larger than 70 {mu}. In addition to films, we also used an Attix parallel-plate chamber and a home-built extrapolation chamber to cover tissue-equivalent depths in the range from 4 {mu} to 1 mm of water-equivalent depth. Our measurements suggest that within the first millimeter of the skin region, the PDD for a 6 MV photon beam and field size of 10x10 cm{sup 2} increases from 14% to 43%. For the three GAFCHROMIC[reg] dosimetry film models, the 6 MV beam entrance skin dose measurement corrections due to their effective point of measurement are as follows: 15% for the EBT, 15% for the HS, and 16% for the XR-T model GAFCHROMIC[reg] films. The correction factors for the exit skin dose due to the build-down region are negligible. There is a small field size dependence for the entrance skin dose correction factor when using the EBT GAFCHROMIC[reg] film model. Finally, a procedure that uses EBT model GAFCHROMIC[reg] film for an accurate measurement of the skin dose in a parallel-opposed pair 6 MV photon beam arrangement is described.

  9. Molecular adsorption at Pt(111). How accurate are DFT functionals?

    PubMed

    Gautier, Sarah; Steinmann, Stephan N; Michel, Carine; Fleurat-Lessard, Paul; Sautet, Philippe

    2015-11-21

    Molecular chemisorption at a metal surface is a key step for many processes, such as catalysis, electrochemistry, surface treatment, tribology and friction. Modeling with density functional theory is largely used on these systems. From a detailed comparison with accurate micro-calorimetric data on ten systems (involving ethylene, cyclohexene, benzene, naphthalene, CO, O2, H2, methane, ethane), we study the accuracy, for chemisorption on Pt(111), of five exchange-correlation functionals including one generalized gradient approximation functional (PBE) and four functionals that take into account van der Waals interactions (optPBE-vdW, optB86b-vdW, BEEF-vdW, PBE-dDsC). If the functionals used provide very similar geometries and electronic structures, as shown by projected density of states, they give strikingly different results for the adsorption energy of molecules on Pt(111). Among the set of chemisorption data, the lowest mean absolute deviations (MAD) are obtained with the optPBE-vdW and PBE-dDsC functionals (∼0.2 eV) while PBE and optB86b-vdW give twice larger MAD (∼0.45 eV). BEEF-vdW is intermediate with a MAD of 0.33 eV. For laterally π-bound unsaturated hydrocarbons (cyclohexene, benzene, naphthalene) the PBE and the BEEF-vdW functionals are severally under-bound, while optPBE-vdW and PBE-dDsC provide a good match with experiments. Hence both the incorporation of van der Waals dispersive forces and the choice of the exchange functional have a key influence on the chemisorption energy. Vertically bound ethylidyne and CO are in contrast over-bound with all functionals, the best agreement being obtained with BEEF-vdW. None of the selected functionals hence provides a universally accurate treatment of chemisorption energies. PMID:26455444

  10. Microsatellites Are Molecular Clocks That Support Accurate Inferences about History

    PubMed Central

    Mullikin, James C.; Patterson, Nick; Reich, David E.

    2009-01-01

    Microsatellite length mutations are often modeled using the generalized stepwise mutation process, which is a type of random walk. If this model is sufficiently accurate, one can estimate the coalescence time between alleles of a locus after a mathematical transformation of the allele lengths. When large-scale microsatellite genotyping first became possible, there was substantial interest in using this approach to make inferences about time and demography, but that interest has waned because it has not been possible to empirically validate the clock by comparing it with data in which the mutation process is well understood. We analyzed data from 783 microsatellite loci in human populations and 292 loci in chimpanzee populations, and compared them with up to one gigabase of aligned sequence data, where the molecular clock based upon nucleotide substitutions is believed to be reliable. We empirically demonstrate a remarkable linearity (r2 > 0.95) between the microsatellite average square distance statistic and sequence divergence. We demonstrate that microsatellites are accurate molecular clocks for coalescent times of at least 2 million years (My). We apply this insight to confirm that the African populations San, Biaka Pygmy, and Mbuti Pygmy have the deepest coalescent times among populations in the Human Genome Diversity Project. Furthermore, we show that microsatellites support unbiased estimates of population differentiation (FST) that are less subject to ascertainment bias than single nucleotide polymorphism (SNP) FST. These results raise the prospect of using microsatellite data sets to determine parameters of population history. When genotyped along with SNPs, microsatellite data can also be used to correct for SNP ascertainment bias. PMID:19221007

  11. Reduction of dietary phosphorus absorption by phosphorus binders. A theoretical, in vitro, and in vivo study.

    PubMed Central

    Sheikh, M S; Maguire, J A; Emmett, M; Santa Ana, C A; Nicar, M J; Schiller, L R; Fordtran, J S

    1989-01-01

    Antacids used to decrease phosphorus absorption in patients with renal failure may be toxic. To find more efficient or less toxic binders, a three-part study was conducted. First, theoretical calculations showed that phosphorus binding occurs in the following order of avidity: Al3+ greater than H+ greater than Ca2+ greater than Mg2+. In the presence of acid (as in the stomach), aluminum can therefore bind phosphorus better than calcium or magnesium. Second, in vitro studies showed that the time required to reach equilibrium varied from 10 min to 3 wk among different compounds, depending upon solubility in acid and neutral solutions. Third, the relative order of effectiveness of binders in vivo was accurately predicted from theoretical and in vitro results; specifically, calcium acetate and aluminum carbonate gel were superior to calcium carbonate or calcium citrate in inhibiting dietary phosphorus absorption in normal subjects. We concluded that: (a) inhibition of phosphorus absorption by binders involves a complex interplay between chemical reactions and ion transport processes in the stomach and small intestine; (b) theoretical and in vitro studies can identify potentially better in vivo phosphorus binders; and (c) calcium acetate, not previously used for medical purposes, is approximately as efficient as aluminum carbonate gel and more efficient as a phosphorus binder than other currently used calcium salts. PMID:2910921

  12. Connecting single cell to collective cell behavior in a unified theoretical framework

    NASA Astrophysics Data System (ADS)

    George, Mishel; Bullo, Francesco; Campàs, Otger

    Collective cell behavior is an essential part of tissue and organ morphogenesis during embryonic development, as well as of various disease processes, such as cancer. In contrast to many in vitro studies of collective cell migration, most cases of in vivo collective cell migration involve rather small groups of cells, with large sheets of migrating cells being less common. The vast majority of theoretical descriptions of collective cell behavior focus on large numbers of cells, but fail to accurately capture the dynamics of small groups of cells. Here we introduce a low-dimensional theoretical description that successfully captures single cell migration, cell collisions, collective dynamics in small groups of cells, and force propagation during sheet expansion, all within a common theoretical framework. Our description is derived from first principles and also includes key phenomenological aspects of cell migration that control the dynamics of traction forces. Among other results, we explain the counter-intuitive observations that pairs of cells repel each other upon collision while they behave in a coordinated manner within larger clusters.

  13. Lead field theoretical approach in bioimpedance measurements: towards more controlled measurement sensitivity.

    PubMed

    Kauppinen, P K; Hyttinen, J A; Kööbi, T; Malmivuo, J

    1999-04-20

    This study was conducted to demonstrate the potentiality of lead field theoretical approach in analyzing bioimpedance (BI) measurements. Anatomically accurate computer models and the lead field theory were used to develop BI measurement configurations capable of detecting more localized BI changes in the human body. The methods were applied to assess the measurement properties of conventional impedance cardiography (ICG) and such BI measurement configurations as can be derived using (i) the 12-lead electrocardiography (ECG) and (ii) the international 10-20 electroencephalography (EEG) electrode systems. Information as to how various electrode configurations are sensitive to detecting conductivity changes in different tissues and organs was thus obtained. Theoretical results with the 12-lead system suggested that, compared to conventional ICGs, significantly more selective ICG configurations can be derived for cardiovascular structures. In addition to theoretical investigations, clinical test measurements were made with the 12-lead system to establish whether characteristic waveforms are available. Sensitivity distributions obtained with the 10-20 electrode system give promise of the possibility of monitoring noninvasively cerebrospinal fluid (CSF) impedance changes related to impending epileptic seizures. PMID:10372161

  14. A game-theoretic framework for landmark-based image segmentation.

    PubMed

    Ibragimov, Bulat; Likar, Boštjan; Pernus, Franjo; Vrtovec, Tomaz

    2012-09-01

    A novel game-theoretic framework for landmark-based image segmentation is presented. Landmark detection is formulated as a game, in which landmarks are players, landmark candidate points are strategies, and likelihoods that candidate points represent landmarks are payoffs, determined according to the similarity of image intensities and spatial relationships between the candidate points in the target image and their corresponding landmarks in images from the training set. The solution of the formulated game-theoretic problem is the equilibrium of candidate points that represent landmarks in the target image and is obtained by a novel iterative scheme that solves the segmentation problem in polynomial time. The object boundaries are finally extracted by applying dynamic programming to the optimal path searching problem between the obtained adjacent landmarks. The performance of the proposed framework was evaluated for segmentation of lung fields from chest radiographs and heart ventricles from cardiac magnetic resonance cross sections. The comparison to other landmark-based segmentation techniques shows that the results obtained by the proposed game-theoretic framework are highly accurate and precise in terms of mean boundary distance and area overlap. Moreover, the framework overcomes several shortcomings of the existing techniques, such as sensitivity to initialization and convergence to local optima. PMID:22692901

  15. Theoretical Consolidation of Acoustic Dissipation

    NASA Technical Reports Server (NTRS)

    Casiano, M. J.; Zoladz, T. F.

    2012-01-01

    In many engineering problems, the effects of dissipation can be extremely important. Dissipation can be represented by several parameters depending on the context and the models that are used. Some examples of dissipation-related parameters are damping ratio, viscosity, resistance, absorption coefficients, pressure drop, or damping rate. This Technical Memorandum (TM) describes the theoretical consolidation of the classic absorption coefficients with several other dissipation parameters including linearized resistance. The primary goal of this TM is to theoretically consolidate the linearized resistance with the absorption coefficient. As a secondary goal, other dissipation relationships are presented.

  16. Uniqueness of a high-order accurate bicompact scheme for quasilinear hyperbolic equations

    NASA Astrophysics Data System (ADS)

    Bragin, M. D.; Rogov, B. V.

    2014-05-01

    The possibility of constructing new third- and fourth-order accurate differential-difference bicompact schemes is explored. The schemes are constructed for the one-dimensional quasilinear advection equation on a symmetric three-point spatial stencil. It is proved that this family of schemes consists of a single fourth-order accurate bicompact scheme. The result is extended to the case of an asymmetric three-point stencil.

  17. Towards accurate kinetic modeling of prompt NO formation in hydrocarbon flames via the NCN pathway

    SciTech Connect

    Sutton, Jeffrey A.; Fleming, James W.

    2008-08-15

    A basic kinetic mechanism that can predict the appropriate prompt-NO precursor NCN, as shown by experiment, with relative accuracy while still producing postflame NO results that can be calculated as accurately as or more accurately than through the former HCN pathway is presented for the first time. The basic NCN submechanism should be a starting point for future NCN kinetic and prompt NO formation refinement.

  18. 78 FR 34604 - Submitting Complete and Accurate Information

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-06-10

    ... COMMISSION 10 CFR Part 50 Submitting Complete and Accurate Information AGENCY: Nuclear Regulatory Commission... accurate information as would a licensee or an applicant for a license.'' DATES: Submit comments by August... may submit comments by any of the following methods (unless this document describes a different...

  19. Tube dimpling tool assures accurate dip-brazed joints

    NASA Technical Reports Server (NTRS)

    Beuyukian, C. S.; Heisman, R. M.

    1968-01-01

    Portable, hand-held dimpling tool assures accurate brazed joints between tubes of different diameters. Prior to brazing, the tool performs precise dimpling and nipple forming and also provides control and accurate measuring of the height of nipples and depth of dimples so formed.

  20. 31 CFR 205.24 - How are accurate estimates maintained?

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 31 Money and Finance: Treasury 2 2010-07-01 2010-07-01 false How are accurate estimates maintained... Treasury-State Agreement § 205.24 How are accurate estimates maintained? (a) If a State has knowledge that an estimate does not reasonably correspond to the State's cash needs for a Federal assistance...

  1. Hybrid rocket engine, theoretical model and experiment

    NASA Astrophysics Data System (ADS)

    Chelaru, Teodor-Viorel; Mingireanu, Florin

    2011-06-01

    The purpose of this paper is to build a theoretical model for the hybrid rocket engine/motor and to validate it using experimental results. The work approaches the main problems of the hybrid motor: the scalability, the stability/controllability of the operating parameters and the increasing of the solid fuel regression rate. At first, we focus on theoretical models for hybrid rocket motor and compare the results with already available experimental data from various research groups. A primary computation model is presented together with results from a numerical algorithm based on a computational model. We present theoretical predictions for several commercial hybrid rocket motors, having different scales and compare them with experimental measurements of those hybrid rocket motors. Next the paper focuses on tribrid rocket motor concept, which by supplementary liquid fuel injection can improve the thrust controllability. A complementary computation model is also presented to estimate regression rate increase of solid fuel doped with oxidizer. Finally, the stability of the hybrid rocket motor is investigated using Liapunov theory. Stability coefficients obtained are dependent on burning parameters while the stability and command matrixes are identified. The paper presents thoroughly the input data of the model, which ensures the reproducibility of the numerical results by independent researchers.

  2. Theoretical study on a water muffler

    NASA Astrophysics Data System (ADS)

    Du, T.; Chen, Y. W.; Miao, T. C.; Wu, D. Z.

    2016-05-01

    Theoretical computation on a previously studied water muffler is carried out in this article. Structure of the water muffler is composed of two main parts, namely, the Kevlar- reinforced rubber tube and the inner-noise-reduction structure. Rubber wall of the rubber tube is assumed to function as rigid wall lined with sound absorption material and is described by a complex radial wave number. Comparison among the results obtained from theoretical computation, FEM (finite element method) simulation and experiment of the rubber tube and that of the water muffler has been made. The theoretical results show a good accordance in general tendency with the FEM simulated and the measured results. After that, parametric study on the diameter of the inner structure and that of the rubber tube is conducted. Results show that the diameter of the left inner structure has the most significant effect on the SPL of the water muffler due to its location and its effect on the diameter ratio D2/D1.

  3. Discrete state model and accurate estimation of loop entropy of RNA secondary structures.

    PubMed

    Zhang, Jian; Lin, Ming; Chen, Rong; Wang, Wei; Liang, Jie

    2008-03-28

    Conformational entropy makes important contribution to the stability and folding of RNA molecule, but it is challenging to either measure or compute conformational entropy associated with long loops. We develop optimized discrete k-state models of RNA backbone based on known RNA structures for computing entropy of loops, which are modeled as self-avoiding walks. To estimate entropy of hairpin, bulge, internal loop, and multibranch loop of long length (up to 50), we develop an efficient sampling method based on the sequential Monte Carlo principle. Our method considers excluded volume effect. It is general and can be applied to calculating entropy of loops with longer length and arbitrary complexity. For loops of short length, our results are in good agreement with a recent theoretical model and experimental measurement. For long loops, our estimated entropy of hairpin loops is in excellent agreement with the Jacobson-Stockmayer extrapolation model. However, for bulge loops and more complex secondary structures such as internal and multibranch loops, we find that the Jacobson-Stockmayer extrapolation model has large errors. Based on estimated entropy, we have developed empirical formulae for accurate calculation of entropy of long loops in different secondary structures. Our study on the effect of asymmetric size of loops suggest that loop entropy of internal loops is largely determined by the total loop length, and is only marginally affected by the asymmetric size of the two loops. Our finding suggests that the significant asymmetric effects of loop length in internal loops measured by experiments are likely to be partially enthalpic. Our method can be applied to develop improved energy parameters important for studying RNA stability and folding, and for predicting RNA secondary and tertiary structures. The discrete model and the program used to calculate loop entropy can be downloaded at http://gila.bioengr.uic.edu/resources/RNA.html. PMID:18376982

  4. Liquid crystal free energy relaxation by a theoretically informed Monte Carlo method using a finite element quadrature approach.

    PubMed

    Armas-Pérez, Julio C; Hernández-Ortiz, Juan P; de Pablo, Juan J

    2015-12-28

    A theoretically informed Monte Carlo method is proposed for Monte Carlo simulation of liquid crystals on the basis of theoretical representations in terms of coarse-grained free energy functionals. The free energy functional is described in the framework of the Landau-de Gennes formalism. A piecewise finite element discretization is used to approximate the alignment field, thereby providing an excellent geometrical representation of curved interfaces and accurate integration of the free energy. The method is suitable for situations where the free energy functional includes highly non-linear terms, including chirality or high-order deformation modes. The validity of the method is established by comparing the results of Monte Carlo simulations to traditional Ginzburg-Landau minimizations of the free energy using a finite difference scheme, and its usefulness is demonstrated in the context of simulations of chiral liquid crystal droplets with and without nanoparticle inclusions. PMID:26723642

  5. Liquid crystal free energy relaxation by a theoretically informed Monte Carlo method using a finite element quadrature approach

    NASA Astrophysics Data System (ADS)

    Armas-Pérez, Julio C.; Hernández-Ortiz, Juan P.; de Pablo, Juan J.

    2015-12-01

    A theoretically informed Monte Carlo method is proposed for Monte Carlo simulation of liquid crystals on the basis of theoretical representations in terms of coarse-grained free energy functionals. The free energy functional is described in the framework of the Landau-de Gennes formalism. A piecewise finite element discretization is used to approximate the alignment field, thereby providing an excellent geometrical representation of curved interfaces and accurate integration of the free energy. The method is suitable for situations where the free energy functional includes highly non-linear terms, including chirality or high-order deformation modes. The validity of the method is established by comparing the results of Monte Carlo simulations to traditional Ginzburg-Landau minimizations of the free energy using a finite difference scheme, and its usefulness is demonstrated in the context of simulations of chiral liquid crystal droplets with and without nanoparticle inclusions.

  6. An Integrative Method for Accurate Comparative Genome Mapping

    PubMed Central

    Swidan, Firas; Rocha, Eduardo P. C; Shmoish, Michael; Pinter, Ron Y

    2006-01-01

    We present MAGIC, an integrative and accurate method for comparative genome mapping. Our method consists of two phases: preprocessing for identifying “maximal similar segments,” and mapping for clustering and classifying these segments. MAGIC's main novelty lies in its biologically intuitive clustering approach, which aims towards both calculating reorder-free segments and identifying orthologous segments. In the process, MAGIC efficiently handles ambiguities resulting from duplications that occurred before the speciation of the considered organisms from their most recent common ancestor. We demonstrate both MAGIC's robustness and scalability: the former is asserted with respect to its initial input and with respect to its parameters' values. The latter is asserted by applying MAGIC to distantly related organisms and to large genomes. We compare MAGIC to other comparative mapping methods and provide detailed analysis of the differences between them. Our improvements allow a comprehensive study of the diversity of genetic repertoires resulting from large-scale mutations, such as indels and duplications, including explicitly transposable and phagic elements. The strength of our method is demonstrated by detailed statistics computed for each type of these large-scale mutations. MAGIC enabled us to conduct a comprehensive analysis of the different forces shaping prokaryotic genomes from different clades, and to quantify the importance of novel gene content introduced by horizontal gene transfer relative to gene duplication in bacterial genome evolution. We use these results to investigate the breakpoint distribution in several prokaryotic genomes. PMID:16933978

  7. Accurate estimators of correlation functions in Fourier space

    NASA Astrophysics Data System (ADS)

    Sefusatti, E.; Crocce, M.; Scoccimarro, R.; Couchman, H. M. P.

    2016-08-01

    Efficient estimators of Fourier-space statistics for large number of objects rely on fast Fourier transforms (FFTs), which are affected by aliasing from unresolved small-scale modes due to the finite FFT grid. Aliasing takes the form of a sum over images, each of them corresponding to the Fourier content displaced by increasing multiples of the sampling frequency of the grid. These spurious contributions limit the accuracy in the estimation of Fourier-space statistics, and are typically ameliorated by simultaneously increasing grid size and discarding high-frequency modes. This results in inefficient estimates for e.g. the power spectrum when desired systematic biases are well under per cent level. We show that using interlaced grids removes odd images, which include the dominant contribution to aliasing. In addition, we discuss the choice of interpolation kernel used to define density perturbations on the FFT grid and demonstrate that using higher order interpolation kernels than the standard Cloud-In-Cell algorithm results in significant reduction of the remaining images. We show that combining fourth-order interpolation with interlacing gives very accurate Fourier amplitudes and phases of density perturbations. This results in power spectrum and bispectrum estimates that have systematic biases below 0.01 per cent all the way to the Nyquist frequency of the grid, thus maximizing the use of unbiased Fourier coefficients for a given grid size and greatly reducing systematics for applications to large cosmological data sets.

  8. Accurate Detection of Rifampicin-Resistant Mycobacterium Tuberculosis Strains.

    PubMed

    Song, Keum-Soo; Nimse, Satish Balasaheb; Kim, Hee Jin; Yang, Jeongseong; Kim, Taisun

    2016-01-01

    In 2013 alone, the death rate among the 9.0 million people infected with Mycobacterium tuberculosis (TB) worldwide was around 14%, which is unacceptably high. An empiric treatment of patients infected with TB or drug-resistant Mycobacterium tuberculosis (MDR-TB) strain can also result in the spread of MDR-TB. The diagnostic tools which are rapid, reliable, and have simple experimental protocols can significantly help in decreasing the prevalence rate of MDR-TB strain. We report the evaluation of the 9G technology based 9G DNAChips that allow accurate detection and discrimination of TB and MDR-TB-RIF. One hundred and thirteen known cultured samples were used to evaluate the ability of 9G DNAChip in the detection and discrimination of TB and MDR-TB-RIF strains. Hybridization of immobilized probes with the PCR products of TB and MDR-TB-RIF strains allow their detection and discrimination. The accuracy of 9G DNAChip was determined by comparing its results with sequencing analysis and drug susceptibility testing. Sequencing analysis showed 100% agreement with the results of 9G DNAChip. The 9G DNAChip showed very high sensitivity (95.4%) and specificity (100%). PMID:26999135

  9. Accurate Detection of Rifampicin-Resistant Mycobacterium Tuberculosis Strains

    PubMed Central

    Song, Keum-Soo; Nimse, Satish Balasaheb; Kim, Hee Jin; Yang, Jeongseong; Kim, Taisun

    2016-01-01

    In 2013 alone, the death rate among the 9.0 million people infected with Mycobacterium tuberculosis (TB) worldwide was around 14%, which is unacceptably high. An empiric treatment of patients infected with TB or drug-resistant Mycobacterium tuberculosis (MDR-TB) strain can also result in the spread of MDR-TB. The diagnostic tools which are rapid, reliable, and have simple experimental protocols can significantly help in decreasing the prevalence rate of MDR-TB strain. We report the evaluation of the 9G technology based 9G DNAChips that allow accurate detection and discrimination of TB and MDR-TB-RIF. One hundred and thirteen known cultured samples were used to evaluate the ability of 9G DNAChip in the detection and discrimination of TB and MDR-TB-RIF strains. Hybridization of immobilized probes with the PCR products of TB and MDR-TB-RIF strains allow their detection and discrimination. The accuracy of 9G DNAChip was determined by comparing its results with sequencing analysis and drug susceptibility testing. Sequencing analysis showed 100% agreement with the results of 9G DNAChip. The 9G DNAChip showed very high sensitivity (95.4%) and specificity (100%). PMID:26999135

  10. Theoretical and Empirical Descriptions of Thermospheric Density

    NASA Astrophysics Data System (ADS)

    Solomon, S. C.; Qian, L.

    2004-12-01

    The longest-term and most accurate overall description the density of the upper thermosphere is provided by analysis of change in the ephemeris of Earth-orbiting satellites. Empirical models of the thermosphere developed in part from these measurements can do a reasonable job of describing thermospheric properties on a climatological basis, but the promise of first-principles global general circulation models of the coupled thermosphere/ionosphere system is that a true high-resolution, predictive capability may ultimately be developed for thermospheric density. However, several issues are encountered when attempting to tune such models so that they accurately represent absolute densities as a function of altitude, and their changes on solar-rotational and solar-cycle time scales. Among these are the crucial ones of getting the heating rates (from both solar and auroral sources) right, getting the cooling rates right, and establishing the appropriate boundary conditions. However, there are several ancillary issues as well, such as the problem of registering a pressure-coordinate model onto an altitude scale, and dealing with possible departures from hydrostatic equilibrium in empirical models. Thus, tuning a theoretical model to match empirical climatology may be difficult, even in the absence of high temporal or spatial variation of the energy sources. We will discuss some of the challenges involved, and show comparisons of simulations using the NCAR Thermosphere-Ionosphere-Electrodynamics General Circulation Model (TIE-GCM) to empirical model estimates of neutral thermosphere density and temperature. We will also show some recent simulations using measured solar irradiance from the TIMED/SEE instrument as input to the TIE-GCM.

  11. A theoretical and experimental study of wood planer noise and its control

    NASA Technical Reports Server (NTRS)

    Stewart, J. S.

    1972-01-01

    A combined analytical and experimental study of wood planer noise is made and the results applied to the development of practical noise control techniques. The dominant mechanisms of sound generation are identified and an analysis is presented which accurately predicts the governing levels of noise emission. Planing operations in which the length of the board is much greater than the width are considered. The dominant source of planer noise is identified as the board being surfaced, which is set into vibration by the impact of cutterhead knives. This is determined from studies made both in the laboratory and in the field concerning the effect of board width on the resulting noise, which indicate a six decibel increase in noise level for each doubling of board width. The theoretical development of a model for board vibration defines the vibrational field set up in the board and serves as a guide for cutterhead redesign.

  12. Importance of level mixing on accurate [Fe II] transition rates

    NASA Astrophysics Data System (ADS)

    Deb, N. C.; Hibbert, A.

    2010-12-01

    Context. In a very recent measurement Gurell et al. (2009, A&A, 508, 525) commented that while the theoretical lifetime of a 4G5.5 is approximately one tenth of the lifetime of b 2H5.5 the corresponding measurement shows this to be close to one fifth. This large discrepancy is attributed to the effect of inadequate level mixing in the theoretical calculations. Aims: The aim of this work is to make a detailed analysis of these level mixing effects on transitions from various lower levels to the a 4G5.5 and b 2H5.5 levels given in three previous calculations and in the present more extensive CI calculation. Methods: The CIV3 structure codes of Hibbert (1975, Comput. Phys. Commun., 9, 141) and Hibbert et al. (1991, Comput. Phys. Commun., 64, 455) are used in the present work, combined with our “fine-tuning” extrapolation process. Results: The calculated mixing between the upper levels, obtained in previous calculations, is shown to be too weak. The stronger mixing determined in our work gives rise to a calculated lifetime for b 2H5.5 within 3% of the measured value. On the other hand our calculated lifetime for a 4G5.5 is around 20% lower than the measured value, which has fairly wide error bars. Conclusions: Our enhanced calculations explain the difference between previous calculations of the b 2H5.5 lifetime and the recent measured value and confirm the latter. We also suggest a somewhat higher value than experiment for the lifetime of a 4G5.5.

  13. Tau physics 1994: A theoretical perspective

    SciTech Connect

    Marciano, W.J.

    1994-11-01

    In this paper I describe some recent advances in tau physics and discuss their implications from a theoretical perspective. The examples I have chosen include e-{mu}-{tau} universality, QCD studies, anomalous electroweak dipole moments, and forbidden decays. That list is by no means exhaustive. It should, however, demonstrate the breath of tau physics, describe some interesting new results, and point out the potential for future advances.

  14. Theoretical investigation of gas-surface interactions

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.

    1989-01-01

    Four reprints are presented from four projects which are to be published in a refereed journal. Two are of interest to us and are presented herein. One is a description of a very detailed theoretical study of four anionic hydrogen bonded complexes. The other is a detailed study of the first generally reliable diagnostic for determining the quality of results that may be expected from single reference based electron correlation methods.

  15. Noise filtering of scanning-electron-microscope images for accurate analysis of line-edge and line-width roughness

    NASA Astrophysics Data System (ADS)

    Hiraiwa, Atsushi; Nishida, Akio

    2012-10-01

    The control of line-edge or line-width roughness (LER/LWR) is a challenge, especially for future devices that are fabricated using extreme-ultraviolet (EUV) lithography. Accurate analysis of the LER/LWR plays an essential role in this challenge and requires the noise involved in scanning-electron-microscope (SEM) images to be reduced by appropriate noise filtering prior to analysis. To achieve this, we simulated the SEM images using a Monte Carlo method, and detected line edges in both experimental and theoretical images after noise filtering using new image-analysis software. The validity of this software and these simulations was confirmed by a good agreement between the experimental and theoretical results. In the case when the image pixels aligned perpendicular (crosswise) to line edges were averaged, the variance var(φ) that was additionally induced by the image noise decreased with a number N of averaged pixels, with exceptions when N was relatively large, whereupon the variance increased. The optimal N to minimize var(φ) was formulated based on a statistical mechanism of this change. LER/LWR statistics estimated using the crosswise filtering remained unaffected when N was smaller than the aforementioned optimal value, but monotonically changed when N was larger contrary to expectations. This change was possibly caused by an asymmetric scan-signal profile at edges. On the other hand, averaging image pixels aligned parallel (longitudinal) to line edges not only reduced var(φ) but smoothed real LER/LWR. As a result, the nominal variance of real LWR, obtained using simple arithmetic, monotonically decreased with a number N of averaged pixels. Artifactual oscillations were additionally observed in power spectral densities. Var(φ) in this case decreased in inverse proportion to the square root of N according to the statistical mechanism clarified here. In this way, the noise filtering has a marked effect on the LER/LWR analysis and needs to be appropriately

  16. Theoretical Principles of Distance Education.

    ERIC Educational Resources Information Center

    Keegan, Desmond, Ed.

    This book contains the following papers examining the didactic, academic, analytic, philosophical, and technological underpinnings of distance education: "Introduction"; "Quality and Access in Distance Education: Theoretical Considerations" (D. Randy Garrison); "Theory of Transactional Distance" (Michael G. Moore); "Distance Education in a…

  17. Teaching Theoretical Criminology to Undergraduates.

    ERIC Educational Resources Information Center

    Williams, James L.; And Others

    1995-01-01

    Maintains that U.S. society's emphasis on individuality and pragmatism renders theoretical study of criminal deviance difficult for many students. Presents a structured approach to this problem that includes an emphasis on practical applications, comparative analysis, analytical skills, and the substantive content of theories. Describes teaching…

  18. Data, Methods, and Theoretical Implications

    ERIC Educational Resources Information Center

    Hannagan, Rebecca J.; Schneider, Monica C.; Greenlee, Jill S.

    2012-01-01

    Within the subfields of political psychology and the study of gender, the introduction of new data collection efforts, methodologies, and theoretical approaches are transforming our understandings of these two fields and the places at which they intersect. In this article we present an overview of the research that was presented at a National…

  19. Tau decays: A theoretical perspective

    SciTech Connect

    Marciano, W.J.

    1992-11-01

    Theoretical predictions for various tau decay rates are reviewed. Effects of electroweak radiative corrections are described. Implications for precision tests of the standard model and ``new physics`` searches are discussed. A perspective on the tau decay puzzle and 1-prong problem is given.

  20. Tau decays: A theoretical perspective

    SciTech Connect

    Marciano, W.J.

    1992-11-01

    Theoretical predictions for various tau decay rates are reviewed. Effects of electroweak radiative corrections are described. Implications for precision tests of the standard model and new physics'' searches are discussed. A perspective on the tau decay puzzle and 1-prong problem is given.