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.

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

PubMed

Sturm, Robert

2016-06-01

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. 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. 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 airway generation

Swinging Atwood Machine: Experimental and numerical results, and a theoretical study

NASA Astrophysics Data System (ADS)

Pujol, O.; Pérez, J. P.; Ramis, J. P.; Simó, C.; Simon, S.; Weil, J. A.

2010-06-01

A Swinging Atwood Machine ( SAM) is built and some experimental results concerning its dynamic behaviour are presented. Experiments clearly show that pulleys play a role in the motion of the pendulum, since they can rotate and have non-negligible radii and masses. Equations of motion must therefore take into account the moment of inertia of the pulleys, as well as the winding of the rope around them. Their influence is compared to previous studies. A preliminary discussion of the role of dissipation is included. The theoretical behaviour of the system with pulleys is illustrated numerically, and the relevance of different parameters is highlighted. Finally, the integrability of the dynamic system is studied, the main result being that the machine with pulleys is non-integrable. The status of the results on integrability of the pulley-less machine is also recalled.

Experimental and theoretical characterization of an AC electroosmotic micromixer.

PubMed

Sasaki, Naoki; Kitamori, Takehiko; Kim, Haeng-Boo

2010-01-01

We have reported on a novel microfluidic mixer based on AC electroosmosis. To elucidate the mixer characteristics, we performed detailed measurements of mixing under various experimental conditions including applied voltage, frequency and solution viscosity. The results are discussed through comparison with results obtained from a theoretical model of AC electroosmosis. As predicted from the theoretical model, we found that a larger voltage (approximately 20 V(p-p)) led to more rapid mixing, while the dependence of the mixing on frequency (1-5 kHz) was insignificant under the present experimental conditions. Furthermore, the dependence of the mixing on viscosity was successfully explained by the theoretical model, and the applicability of the mixer in viscous solution (2.83 mPa s) was confirmed experimentally. By using these results, it is possible to estimate the mixing performance under given conditions. These estimations can provide guidelines for using the mixer in microfluidic chemical analysis.

Caprylate Salts Based on Amines as Volatile Corrosion Inhibitors for Metallic Zinc: Theoretical and Experimental Studies.

PubMed

Valente, Marco A G; Teixeira, Deiver A; Azevedo, David L; Feliciano, Gustavo T; Benedetti, Assis V; Fugivara, Cecílio S

2017-01-01

The interaction of volatile corrosion inhibitors (VCI), caprylate salt derivatives from amines, with zinc metallic surfaces is assessed by density functional theory (DFT) computer simulations, electrochemical impedance (EIS) measurements and humid chamber tests. The results obtained by the different methods were compared, and linear correlations were obtained between theoretical and experimental data. The correlations between experimental and theoretical results showed that the molecular size is the determining factor in the inhibition efficiency. The models used and experimental results indicated that dicyclohexylamine caprylate is the most efficient inhibitor.

Border and surface tracing--theoretical foundations.

PubMed

Brimkov, Valentin E; Klette, Reinhard

2008-04-01

In this paper we define and study digital manifolds of arbitrary dimension, and provide (in particular)a general theoretical basis for curve or surface tracing in picture analysis. The studies involve properties such as one-dimensionality of digital curves and (n-1)-dimensionality of digital hypersurfaces that makes them discrete analogs of corresponding notions in continuous topology. The presented approach is fully based on the concept of adjacency relation and complements the concept of dimension as common in combinatorial topology. This work appears to be the first one on digital manifolds based ona graph-theoretical definition of dimension. In particular, in the n-dimensional digital space, a digital curve is a one-dimensional object and a digital hypersurface is an (n-1)-dimensional object, as it is in the case of curves and hypersurfaces in the Euclidean space. Relying on the obtained properties of digital hypersurfaces, we propose a uniform approach for studying good pairs defined by separations and obtain a classification of good pairs in arbitrary dimension. We also discuss possible applications of the presented definitions and results.

Caprylate Salts Based on Amines as Volatile Corrosion Inhibitors for Metallic Zinc: Theoretical and Experimental Studies

PubMed Central

Valente, Marco A. G.; Teixeira, Deiver A.; Azevedo, David L.; Feliciano, Gustavo T.; Benedetti, Assis V.; Fugivara, Cecílio S.

2017-01-01

The interaction of volatile corrosion inhibitors (VCI), caprylate salt derivatives from amines, with zinc metallic surfaces is assessed by density functional theory (DFT) computer simulations, electrochemical impedance (EIS) measurements and humid chamber tests. The results obtained by the different methods were compared, and linear correlations were obtained between theoretical and experimental data. The correlations between experimental and theoretical results showed that the molecular size is the determining factor in the inhibition efficiency. The models used and experimental results indicated that dicyclohexylamine caprylate is the most efficient inhibitor. PMID:28620602

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).

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.

Experimental and theoretical study of magnetohydrodynamic ship models.

PubMed

Cébron, David; Viroulet, Sylvain; Vidal, Jérémie; Masson, Jean-Paul; Viroulet, Philippe

2017-01-01

Magnetohydrodynamic (MHD) ships represent a clear demonstration of the Lorentz force in fluids, which explains the number of students practicals or exercises described on the web. However, the related literature is rather specific and no complete comparison between theory and typical small scale experiments is currently available. This work provides, in a self-consistent framework, a detailed presentation of the relevant theoretical equations for small MHD ships and experimental measurements for future benchmarks. Theoretical results of the literature are adapted to these simple battery/magnets powered ships moving on salt water. Comparison between theory and experiments are performed to validate each theoretical step such as the Tafel and the Kohlrausch laws, or the predicted ship speed. A successful agreement is obtained without any adjustable parameter. Finally, based on these results, an optimal design is then deduced from the theory. Therefore this work provides a solid theoretical and experimental ground for small scale MHD ships, by presenting in detail several approximations and how they affect the boat efficiency. Moreover, the theory is general enough to be adapted to other contexts, such as large scale ships or industrial flow measurement techniques.

Experimental and theoretical study of magnetohydrodynamic ship models

PubMed Central

Viroulet, Sylvain; Vidal, Jérémie; Masson, Jean-Paul; Viroulet, Philippe

2017-01-01

Magnetohydrodynamic (MHD) ships represent a clear demonstration of the Lorentz force in fluids, which explains the number of students practicals or exercises described on the web. However, the related literature is rather specific and no complete comparison between theory and typical small scale experiments is currently available. This work provides, in a self-consistent framework, a detailed presentation of the relevant theoretical equations for small MHD ships and experimental measurements for future benchmarks. Theoretical results of the literature are adapted to these simple battery/magnets powered ships moving on salt water. Comparison between theory and experiments are performed to validate each theoretical step such as the Tafel and the Kohlrausch laws, or the predicted ship speed. A successful agreement is obtained without any adjustable parameter. Finally, based on these results, an optimal design is then deduced from the theory. Therefore this work provides a solid theoretical and experimental ground for small scale MHD ships, by presenting in detail several approximations and how they affect the boat efficiency. Moreover, the theory is general enough to be adapted to other contexts, such as large scale ships or industrial flow measurement techniques. PMID:28665941

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.

Comparing geophysical measurements to theoretical estimates for soil mixtures at low pressures

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

Wildenschild, D; Berge, P A; Berryman, K G

1999-01-15

The authors obtained good estimates of measured velocities of sand-peat samples at low pressures by using a theoretical method, the self-consistent theory of Berryman (1980), using sand and porous peat to represent the microstructure of the mixture. They were unable to obtain useful estimates with several other theoretical approaches, because the properties of the quartz, air and peat components of the samples vary over several orders of magnitude. Methods that are useful for consolidated rock cannot be applied directly to unconsolidated materials. Instead, careful consideration of microstructure is necessary to adapt the methods successfully. Future work includes comparison of themore » measured velocity values to additional theoretical estimates, investigation of Vp/Vs ratios and wave amplitudes, as well as modeling of dry and saturated sand-clay mixtures (e.g., Bonner et al., 1997, 1998). The results suggest that field data can be interpreted by comparing laboratory measurements of soil velocities to theoretical estimates of velocities in order to establish a systematic method for predicting velocities for a full range of sand-organic material mixtures at various pressures. Once the theoretical relationship is obtained, it can be used to estimate the soil composition at various depths from field measurements of seismic velocities. Additional refining of the method for relating velocities to soil characteristics is useful for development inversion algorithms.« less

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).

Theoretical evaluation of accuracy in position and size of brain activity obtained by near-infrared topography

NASA Astrophysics Data System (ADS)

Kawaguchi, Hiroshi; Hayashi, Toshiyuki; Kato, Toshinori; Okada, Eiji

2004-06-01

Near-infrared (NIR) topography can obtain a topographical distribution of the activated region in the brain cortex. Near-infrared light is strongly scattered in the head, and the volume of tissue sampled by a source-detector pair on the head surface is broadly distributed in the brain. This scattering effect results in poor resolution and contrast in the topographic image of the brain activity. In this study, a one-dimensional distribution of absorption change in a head model is calculated by mapping and reconstruction methods to evaluate the effect of the image reconstruction algorithm and the interval of measurement points for topographic imaging on the accuracy of the topographic image. The light propagation in the head model is predicted by Monte Carlo simulation to obtain the spatial sensitivity profile for a source-detector pair. The measurement points are one-dimensionally arranged on the surface of the model, and the distance between adjacent measurement points is varied from 4 mm to 28 mm. Small intervals of the measurement points improve the topographic image calculated by both the mapping and reconstruction methods. In the conventional mapping method, the limit of the spatial resolution depends upon the interval of the measurement points and spatial sensitivity profile for source-detector pairs. The reconstruction method has advantages over the mapping method which improve the results of one-dimensional analysis when the interval of measurement points is less than 12 mm. The effect of overlapping of spatial sensitivity profiles indicates that the reconstruction method may be effective to improve the spatial resolution of a two-dimensional reconstruction of topographic image obtained with larger interval of measurement points. Near-infrared topography with the reconstruction method potentially obtains an accurate distribution of absorption change in the brain even if the size of absorption change is less than 10 mm.

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.

Optical graphene quantum dots gas sensors: Theoretical study

NASA Astrophysics Data System (ADS)

Raeyani, D.; Shojaei, S.; Ahmadi-Kandjani, S.

2018-02-01

In this work, we theoretically studied the changes of graphene quantum dots (GQD) absorption spectra under the influence of different gases to indicate optical gas sensing features of GQDs. The adsorption of gas molecules such as CO2, N2 and Ar on GQDs have been theoretically investigated through time-dependent density functional theory (TDDFT) calculations. Our study revealed that UV-Vis absorption spectrum of GQDs in the presence of CO2 undergoes considerable changes than that of N2 and Ar. The shift of maximum absorption wavelength for adsorption of CO2, N2 and Ar in same distance from GQD in addition to density of state (DOS) and orbital analyses have been obtained. To verify our theoretical results, comparison with experimental study has been done and good agreement has been observed. Comparing with electrical property of GQD, optical properties showed an efficient tool to be implemented in gas adsorption and paves the way towards GQD optical gas sensors.

Comparison of experimental with theoretical total-pressure loss in parallel-walled turbojet combustors

NASA Technical Reports Server (NTRS)

Dittrich, Ralph T

1957-01-01

An experimental investigation of combustor total-pressure loss was undertaken to confirm previous theoretical analyses of effects of geometric and flow variables and of heat addition. The results indicate that a reasonable estimate of cold-flow total-pressure-loss coefficient may be obtained from the theoretical analyses. Calculated total-pressure loss due to heat addition agreed with experimental data only when there was no flame ejection from the liner at the upstream air-entry holes.

Flight Measurements of Helicopter Blade Motion with a Comparison between Theoretical and Experimental Results

DTIC Science & Technology

1947-04-01

EXPERS5EHTAL RESULTS By G-arry C. Myers, Jr. STHMÄRY Hi order to provide " basic data on helicopter rotor-"blade motion, photographic .records of...ABOUT 2HE AXIS OF NO FEATHERING Reason for conversion.- At the time that the " basic theoretical treatments, such as that of reference 1, were made...of the machanical means used for achieving it. This fact may be confirmed by inspection but has also been demonstrated mathematically in reference

Electron spin resonance investigations of /sup 11/B/sup 12/C, /sup 11/B/sup 13/C, and /sup 10/B/sup 12/C in neon, argon, and krypton matrices at 4 K: Comparison with theoretical results

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

Knight L.B. Jr.; Cobranchi, S.T.; Petty, J.T.

1989-01-15

The first spectroscopic study of the diatomic radical BC is reported which confirms previous theoretical predictions of a /sup 4/summation/sup -/ electronic ground state. The nuclear hyperfine interactions (A tensors) obtained for /sup 11/B, /sup 10/B, and /sup 13/C from the electron spin resonance (ESR) measurements are compared with extensive ab initio CI calculations. The BC molecule is one of the first examples of a small high spin radical for such an in-depth experimental--theoretical comparison. The electronic structure of BC obtained from an analysis of the nuclear hyperfine interaction (hfi) is compared to that obtained from a Mulliken-type population analysismore » conducted on a CI wave function which yields A/sub iso/ and A/sub dip/ results in good agreement with the observed values. The BC radical was generated by the laser vaporization of a boron--carbon mixture and trapped in neon, argon, and krypton matrices at 4 K for a complete ESR characterization. The magnetic parameters (MHz) obtained for /sup 11/B/sup 13/C in solid neon are: g/sub parallel/ = 2.0015(3); g/sub perpendicular/ = 2.0020(3); D(zfs) = 1701(2); /sup 11/B: chemically bondA/sub parallel/chemically bond = 100(1); chemically bondA/sub perpendicular/chemically bond = 79(1); /sup 13/C: chemically bondA/sub parallel/chemically bond = 5(2) and chemically bondA/sub perpendicular/chemically bond = 15(1). Based on comparison with the theoretical results, the most likely choice of signs is that all A values are positive.« less

Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity

NASA Astrophysics Data System (ADS)

Moreira, Rafael Y. O.; Brasil, Davi S. B.; Alves, Cláudio N.; Guilhon, Giselle M. S. P.; Santos, Lourivaldo S.; Arruda, Mara S. P.; Müller, Adolfo H.; Barbosa, Patrícia S.; Abreu, Alcicley S.; Silva, Edilene O.; Rumjanek, Victor M.; Souza, Jaime, Jr.; da Silva, Albérico B. F.; Santos, Regina H. De A.

Julocrotine, N-(2,6-dioxo-1-phenethyl-piperidin-3-yl)-2-methyl-butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure of Julocrotine was solved by X-ray diffraction, and its geometrical parameters were compared with theoretical calculations at the B3LYP and HF level of theory. IR and NMR spectra also have been obtained and compared with theoretical calculations. IR absorptions calculated with the B3LYP level of theory employed together with the 6-311G+(d,p) basis set, are close to those observed experimentally. Theoretical NMR calculations show little deviation from experimental results. The results show that the theory is in accordance with the experimental data.0

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.

Obtaining patient test results from clinical laboratories: a survey of state law for pharmacists.

PubMed

Witry, Matthew J; Doucette, William R

2009-01-01

To identify states with laws that restrict to whom clinical laboratories may release copies of laboratory test results and to describe how these laws may affect pharmacists' ability to obtain patient laboratory test results. Researchers examined state statutes and administrative codes for all 50 states and the District of Columbia at the University of Iowa Law Library between June and July 2007. Researchers also consulted with lawyers, state Clinical Laboratory Improvement Amendments officers, and law librarians. Laws relating to the study objective were analyzed. 34 jurisdictions do not restrict the release of laboratory test results, while 17 states have laws that restrict to whom clinical laboratories can send copies of test results. In these states, pharmacists will have to use alternative sources, such as physician offices, to obtain test results. Pharmacists must consider state law before requesting copies of laboratory test results from clinical laboratories. This may be an issue that state pharmacy associations can address to increase pharmacist access to important patient information.

New theoretical results in synchrotron radiation

NASA Astrophysics Data System (ADS)

Bagrov, V. G.; Gitman, D. M.; Tlyachev, V. B.; Jarovoi, A. T.

2005-11-01

One of the remarkable features of the relativistic electron synchrotron radiation is its concentration in small angle Δ ≈ 1/γ (here γ-relativistic factor: γ = E/mc2, E energy, m electron rest mass, c light velocity) near rotation orbit plane [V.G. Bagrov, V.A. Bordovitsyn, V.G. Bulenok, V. Ya. Epp, Kinematical projection of pulsar synchrotron radiation profiles, in: Proceedings of IV ISTC Scientific Advisory Commitee Seminar on Basic Science in ISTC Aktivities, Akademgorodok, Novosibirsk, April 23 27, 2001, p. 293 300]. This theoretically predicted and experimentally confirmed feature is peculiar to total (spectrum summarized) radiating intensity. This angular distribution property has been supposed to be (at least qualitatively) conserved and for separate spectrum synchrotron radiation components. In the work of V.G. Bagrov, V.A. Bordovitsyn, V. Ch. Zhukovskii, Development of the theory of synchrotron radiation and related processes. Synchrotron source of JINR: the perspective of research, in: The Materials of the Second International Work Conference, Dubna, April 2 6, 2001, pp. 15 30 and in Angular dependence of synchrotron radiation intensity. http://lanl.arXiv.org/abs/physics/0209097, it is shown that the angular distribution of separate synchrotron radiation spectrum components demonstrates directly inverse tendency the angular distribution deconcentration relatively the orbit plane takes place with electron energy growth. The present work is devoted to detailed investigation of this situation. For exact quantitative estimation of angular concentration degree of synchrotron radiation the definition of radiation effective angle and deviation angle is proposed. For different polarization components of radiation the dependence of introduced characteristics was investigated as a functions of electron energy and number of spectrum component.

Physical and optical properties of DCJTB dye for OLED display applications: Experimental and theoretical investigation

NASA Astrophysics Data System (ADS)

Kurban, Mustafa; Gündüz, Bayram

2017-06-01

In this study, 4-(dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran (DCJTB) was achieved using the experimental and theoretical studies. The electronic, optical and spectroscopic properties of DCJTB molecule were first investigated by performing experimental both solution and thin film techniques and then theoretical calculations. Theoretical results showed that one intense electronic transition is 505.26 nm a quite reasonable and agreement with the measured experimental data 505.00 and 503 nm with solution technique and film technique, respectively. Experimental and simple models were also taken into consideration to calculate the optical refractive index (n) of DCJTB molecule. The structural and electronic properties were next calculated using density functional theory (DFT) with B3LYP/6-311G (d, p) basis set. UV, FT-IR spectra characteristics and the electronic properties, such as frontier orbitals, and band gap energy (Eg) of DCJTB were also recorded time-dependent (TD) DFT approach. The theoretical Eg value were found to be 2.269 eV which is consistent with experimental results obtained from solution technique for THF solvent (2.155 eV) and literature (2.16 eV). The results herein obtained reveal that solution is simple, cost-efficient and safe for optoelectronic applications when compared with film technique.

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.

Radiation effects on space-based stellar photometry: theoretical models and empirical results for CoRoT Space Telescope

NASA Astrophysics Data System (ADS)

Pinheiro da Silva, L.; Rolland, G.; Lapeyrere, V.; Auvergne, M.

2008-03-01

Convection, Rotation and planetary Transits (CoRoT) is a space mission dedicated to stellar seismology and the search for extrasolar planets. Both scientific programs are based on very high precision photometry and require long, uninterrupted observations. The instrument is based on an afocal telescope and a wide-field camera, consisting of four E2V-4280 CCD devices. This set is mounted on a recurrent platform for insertion in low Earth orbit. The CoRoT satellite has been recently launched for a nominal mission duration of three years. In this work, we discuss the impact of space radiation on CoRoT CCDs, in sight of the in-flight characterization results obtained during the satellite's commissioning phase, as well as the very first observational data. We start by describing the population of trapped particles at the satellite altitude, and by presenting a theoretical prediction for the incoming radiation fluxes seen by the CCDs behind shielding. Empirical results regarding particle impact rates and their geographical distribution are then presented and discussed. The effect of particle impacts is also statistically characterized, with respect to the ionizing energy imparted to the CCDs and the size of impact trails. Based on these results, we discuss the effects of space radiation on precise and time-resolved stellar photometry from space. Finally, we present preliminary results concerning permanent radiation damage on CoRoT CCDs, as extrapolated from the data available at the beginning of the satellite's lifetime.

Experimental and theoretical rotordynamic stiffness coefficients for a three-stage brush seal

NASA Astrophysics Data System (ADS)

Pugachev, A. O.; Deckner, M.

2012-08-01

Experimental and theoretical results are presented for a multistage brush seal. Experimental stiffness is obtained from integrating circumferential pressure distribution measured in seal cavities. A CFD analysis is used to predict seal performance. Bristle packs are modeled by the porous medium approach. Leakage is predicted well by the CFD method. Theoretical stiffness coefficients are in reasonable agreement with the measurements. Experimental results are also compared with a three-teeth-on-stator labyrinth seal. The multistage brush seal gives about 60% leakage reduction over the labyrinth seal. Rotordynamic stiffness coefficients are also improved: the brush seal has positive direct stiffness and smaller cross-coupled stiffness.

Overview of RICOR's reliability theoretical analysis, accelerated life demonstration test results and verification by field data

NASA Astrophysics Data System (ADS)

Vainshtein, Igor; Baruch, Shlomi; Regev, Itai; Segal, Victor; Filis, Avishai; Riabzev, Sergey

2018-05-01

The growing demand for EO applications that work around the clock 24hr/7days a week, such as in border surveillance systems, emphasizes the need for a highly reliable cryocooler having increased operational availability and optimized system's Integrated Logistic Support (ILS). In order to meet this need, RICOR developed linear and rotary cryocoolers which achieved successfully this goal. Cryocoolers MTTF was analyzed by theoretical reliability evaluation methods, demonstrated by normal and accelerated life tests at Cryocooler level and finally verified by field data analysis derived from Cryocoolers operating at system level. The following paper reviews theoretical reliability analysis methods together with analyzing reliability test results derived from standard and accelerated life demonstration tests performed at Ricor's advanced reliability laboratory. As a summary for the work process, reliability verification data will be presented as a feedback from fielded systems.

Theoretical results which strengthen the hypothesis of electroweak bioenantioselection

NASA Astrophysics Data System (ADS)

Zanasi, R.; Lazzeretti, P.; Ligabue, A.; Soncini, A.

1999-03-01

It is shown via a large series of numerical tests on two fundamental organic molecules, the L-α-amino acid L-valine and the sugar precursor hydrated D-glyceraldheyde, that the ab initio calculation of the parity-violating energy shift, at the random-phase approximation level of accuracy, provides results that are about one order of magnitude larger than those obtained by means of less accurate methods employed previously. These findings would make more plausible the hypothesis of electroweak selection of natural enantiomers via the Kondepudi-Nelson scenario, or could imply that Salam phase-transition temperature is higher than previously inferred: accordingly, the hypothesis of terrestrial origin of life would become more realistic.

Tube Bulge Process : Theoretical Analysis and Finite Element Simulations

NASA Astrophysics Data System (ADS)

Velasco, Raphael; Boudeau, Nathalie

2007-05-01

This paper is focused on the determination of mechanics characteristics for tubular materials, using tube bulge process. A comparative study is made between two different models: theoretical model and finite element analysis. The theoretical model is completely developed, based first on a geometrical analysis of the tube profile during bulging, which is assumed to strain in arc of circles. Strain and stress analysis complete the theoretical model, which allows to evaluate tube thickness and state of stress, at any point of the free bulge region. Free bulging of a 304L stainless steel is simulated using Ls-Dyna 970. To validate FE simulations approach, a comparison between theoretical and finite elements models is led on several parameters such as: thickness variation at the free bulge region pole with bulge height, tube thickness variation with z axial coordinate, and von Mises stress variation with plastic strain. Finally, the influence of geometrical parameters deviations on flow stress curve is observed using analytical model: deviations of the tube outer diameter, its initial thickness and the bulge height measurement are taken into account to obtain a resulting error on plastic strain and von Mises stress.

Theoretical calculation of the melting curve of Cu-Zr binary alloys

DOE PAGES

Gunawardana, K. G.S.H.; Wilson, S. R.; Mendelev, M. I.; ...

2014-11-14

Helmholtz free energies of the dominant binary crystalline solids found in the Cu-Zr system at high temperatures close to the melting curve are calculated. This theoretical approach combines fundamental measure density functional theory (applied to the hard-sphere reference system) and a perturbative approach to include the attractive interactions. The studied crystalline solids are Cu(fcc), Cu 51Zr 14(β), CuZr(B 2), CuZr 2(C11b), Zr(hcp), and Zr(bcc). The calculated Helmholtz free energies of crystalline solids are in good agreement with results from molecular-dynamics (MD) simulations. Using the same perturbation approach, the liquid phase free energies are calculated as a function of composition andmore » temperature, from which the melting curve of the entire composition range of this system can be obtained. Phase diagrams are determined in this way for two leading embedded atom method potentials, and the results are compared with experimental data. Furthermore, theoretical melting temperatures are compared both with experimental values and with values obtained directly from MD simulations at several compositions.« less

Results obtained with a low cost software-based audiometer for hearing screening.

PubMed

Ferrari, Deborah Viviane; Lopez, Esteban Alejandro; Lopes, Andrea Cintra; Aiello, Camila Piccini; Jokura, Pricila Reis

2013-07-01

 The implementation of hearing screening programs can be facilitated by reducing operating costs, including the cost of equipment. The Telessaúde (TS) audiometer is a low-cost, software-based, and easy-to-use piece of equipment for conducting audiometric screening.  To evaluate the TS audiometer for conducting audiometric screening.  A prospective randomized study was performed. Sixty subjects, divided into those who did not have (group A, n = 30) and those who had otologic complaints (group B, n = 30), underwent audiometric screening with conventional and TS audiometers in a randomized order. Pure tones at 25 dB HL were presented at frequencies of 500, 1000, 2000, and 4000 Hz. A "fail" result was considered when the individual failed to respond to at least one of the stimuli. Pure-tone audiometry was also performed on all participants. The concordance of the results of screening with both audiometers was evaluated. The sensitivity, specificity, and positive and negative predictive values of screening with the TS audiometer were calculated.  For group A, 100% of the ears tested passed the screening. For group B, "pass" results were obtained in 34.2% (TS) and 38.3% (conventional) of the ears tested. The agreement between procedures (TS vs. conventional) ranged from 93% to 98%. For group B, screening with the TS audiometer showed 95.5% sensitivity, 90.4% sensitivity, and positive and negative predictive values equal to 94.9% and 91.5%, respectively.  The results of the TS audiometer were similar to those obtained with the conventional audiometer, indicating that the TS audiometer can be used for audiometric screening.

Theoretical and experimental study of fenofibrate and simvastatin

NASA Astrophysics Data System (ADS)

Nicolás Vázquez, Inés; Rodríguez-Núñez, Jesús Rubén; Peña-Caballero, Vicente; Ruvalcaba, Rene Miranda; Aceves-Hernandez, Juan Manuel

2017-12-01

Fenofibrate, an oral fibrate lipid lowering agent, and simvastatin, which reduces plasma levels of low-density lipoprotein cholesterol, are active pharmaceutical ingredients (APIs), currently in the market. We characterized these APIs by thermal analysis and conducted X-ray powder diffraction techniques. Studies should be carried out in the formulation stage before the final composition of a polypill may be established. Thus, it was found in thermochemical studies that both compounds present no chemical interactions in an equimolar mixture of solid samples at room temperature. Theoretical studies were employed to determine possible interactions between fenofibrate and simvastatin. A very weak intramolecular hydrogen bond is formed between the hydroxyl group (O5H5) of the simvastatin with chlorine and carbonyl group (C11O4, C1O2) of the fenofibrate molecule. These weak energy hydrogen bonds have no effect on the chemical stability of the compounds studied. The results were obtained using Density Functional Theory methods; particularly the BPE1BPE and B3LYP functional and 6-31++G** basis set. The values of energy show good approximation when are compared with similar calculations previously reported. Infrared spectra of monomers and dimers were obtained via theoretical calculations.

Further Theoretical Insight into the Mechanical Properties of Polycaprolactone Loaded with Organic–Inorganic Hybrid Fillers

PubMed Central

Maietta, Saverio; Russo, Teresa; De Santis, Roberto; Ronca, Dante; Riccardi, Filomena; Martorelli, Massimo; Gloria, Antonio

2018-01-01

Experimental/theoretical analyses have already been performed on poly(ε-caprolactone) (PCL) loaded with organic–inorganic fillers (PCL/TiO2 and PCL/ZrO2) to find a correlation between the results from the small punch test and Young’s modulus of the materials. PCL loaded with Ti2 (PCL = 12, TiO2 = 88 wt %) and Zr2 (PCL = 12, ZrO2 = 88 wt %) hybrid fillers showed better performances than those obtained for the other particle composition. In this context, the aim of current research is to provide further insight into the mechanical properties of PCL loaded with sol–gel-synthesized organic–inorganic hybrid fillers for bone tissue engineering. For this reason, theoretical analyses were performed by the finite element method. The results from the small punch test and Young’s modulus of the materials were newly correlated. The obtained values of Young’s modulus (193 MPa for PCL, 378 MPa for PCL/Ti2 and 415 MPa for PCL/Zr2) were higher than those obtained from a previous theoretical modelling (144 MPa for PCL, 282 MPa for PCL/Ti2 and 310 MPa for PCL/Zr2). This correlation will be an important step for the evaluation of Young’s modulus, starting from the small punch test data. PMID:29466299

Further Theoretical Insight into the Mechanical Properties of Polycaprolactone Loaded with Organic-Inorganic Hybrid Fillers.

PubMed

Maietta, Saverio; Russo, Teresa; Santis, Roberto De; Ronca, Dante; Riccardi, Filomena; Catauro, Michelina; Martorelli, Massimo; Gloria, Antonio

2018-02-21

Experimental/theoretical analyses have already been performed on poly(ε-caprolactone) (PCL) loaded with organic-inorganic fillers (PCL/TiO₂ and PCL/ZrO₂) to find a correlation between the results from the small punch test and Young's modulus of the materials. PCL loaded with Ti2 (PCL = 12, TiO₂ = 88 wt %) and Zr2 (PCL = 12, ZrO₂ = 88 wt %) hybrid fillers showed better performances than those obtained for the other particle composition. In this context, the aim of current research is to provide further insight into the mechanical properties of PCL loaded with sol-gel-synthesized organic-inorganic hybrid fillers for bone tissue engineering. For this reason, theoretical analyses were performed by the finite element method. The results from the small punch test and Young's modulus of the materials were newly correlated. The obtained values of Young's modulus (193 MPa for PCL, 378 MPa for PCL/Ti2 and 415 MPa for PCL/Zr2) were higher than those obtained from a previous theoretical modelling (144 MPa for PCL, 282 MPa for PCL/Ti2 and 310 MPa for PCL/Zr2). This correlation will be an important step for the evaluation of Young's modulus, starting from the small punch test data.

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.

The structure of geopolymers - Theoretical studies

NASA Astrophysics Data System (ADS)

Koleżyński, Andrzej; Król, Magdalena; Żychowicz, Mikołaj

2018-07-01

This work presents the results of DFT and classical mechanics' calculations and theoretical analysis of geopolymer structure. The calculations were carried out using a bottom-up approach (from small oligomers to clusters with increasing size) for various Si:Al ratio. For all model structures after geometry optimization, respective IR spectra were simulated and compared with the experimental ones. The obtained results show that the concordance of simulated spectra with the experiment, for a given Si:Al ratio, increases with the size of the cluster and increasing local order. Moreover, the increase of the level of local disorder (structure "openness") results in significant band splitting, not observable in real geopolymers. This suggest that, in the case of real geopolymeric structures one can expect the presence of reasonably big, ordered structural fragments, analogous to zeolites.

Theoretical study of heat transfer with moving phase-change interface in thawing of frozen food

NASA Astrophysics Data System (ADS)

Leung, M.; Ching, W. H.; Leung, D. Y. C.; Lam, G. C. K.

2005-02-01

A theoretical solution was obtained for a transient phase-change heat transfer problem in thawing of frozen food. In the physical model, a sphere originally at a uniform temperature below the phase-change temperature is suddenly immersed in a fluid at a temperature above the phase-change temperature. As the body temperature increases, the phase-change interface will be first formed on the surface. Subsequently, the interface will absorb the latent heat and move towards the centre until the whole body undergoes complete phase change. In the mathematical formulation, the nonhomogeneous problem arises from the moving phase-change interface. The solution in terms of the time-dependent temperature field was obtained by use of Green's function. A one-step Newton-Raphson method was specially designed to solve for the position of the moving interface to satisfy the interface condition. The theoretical results were compared with numerical results generated by a finite difference model and experimental measurements collected from a cold water thawing process. As a good agreement was found, the theoretical solution developed in this study was verified numerically and experimentally. Besides thawing of frozen food, there are many other practical applications of the theoretical solution, such as food freezing, soil freezing/thawing, metal casting and bath quenching heat treatment, among others.

Theoretical modeling of a thickness-shear mode circular cylinder piezoelectric transformer.

PubMed

Yang, Jiashi; Chen, Ziguang; Hu, Yuantai

2007-03-01

We propose a piezoelectric transformer operating with thickness-shear modes of a circular cylinder and perform a theoretical analysis on the transformer. An exact solution from the three-dimensional equations of piezoelectricity is obtained. The output voltage, input admittance, and efficiency of the transformer are determined. The basic behaviors of the transformer are shown by numerical results.

Theoretical and observational determinations of the ionization coefficient of meteors

NASA Astrophysics Data System (ADS)

Jones, William

1997-07-01

We examine the problem of the determination of the ionization coefficient beta from both the theoretical and observational points of view. In the past, theoretical evaluations of beta in terms of the relevant scattering cross-sections have used the Massey-Sida formula, which we show to give results which are plainly incorrect. We derive an integral equation for beta and compare the results of its application to copper and iron with laboratory simulations. Agreement for the variation of the ionization coefficient with velocity is good. The ionization coefficient has been determined observationally by Verniani & Hawkins from a comparison of radar and visual observations, employing the luminous efficiency tau also obtained observationally by Verniani. However, this determination of tau would appear to be invalidated by fragmentation. There is good evidence that the radiation of cometary meteors is dominated by that of iron in the visual range, and we have accordingly re-analysed the data of Verniani & Hawkins using the luminous efficiency of iron obtained in simulation experiments. However, it is not possible to choose an iron concentration which gives agreement between the determination of the ionization coefficient by this means and its determination from the theoretical equation in terms of either scattering coefficients or simulation methods. The observational ionization coefficients are much lower than predicted by the present theory and we provisionally explain this as a consequence of transfer of charge from the meteoric ion to a molecule of the air. It is now possible for the meteoric atom to be re-ionized, but it is also possible at sufficiently high initial line densities for significant dissociative recombination of the electrons and nitrogen or oxygen to take place. This recombination will not take place in meteor trains simulated in an ionization chamber. We thus conclude that the present theory is limited to faint radio meteors at lower velocities (v<~35

Theoretical and experimental vibrational spectroscopy study on rotational isomer of 4-phenylbutylamine

NASA Astrophysics Data System (ADS)

Ünal, A.; Okur, M.

2017-02-01

The possible four stable rotational isomers of 4-phenylbutylamine (4PBA) molecule were experimentally and theoretically studied by vibrational spectroscopy. The FT-IR (4000-400 cm-1) and Raman (3700-60 cm-1) spectra of 4PBA were recorded at room temperature in liquid phase. The complete vibrational wavenumbers and corresponding vibrational assignments of 4PBA molecule were discussed assisted with B3LYP/6-311++G(d,p) level of theory along with scaled quantum mechanics force field (SQM-FF) method. Results from experimental and theoretical data the most stable form of 4PBA molecule was obtained.

Recent progress in the theoretical modelling of Cepheids and RR Lyrae stars

NASA Astrophysics Data System (ADS)

Marconi, Marcella

2017-09-01

Cepheids and RR Lyrae are among the most important primary distance indicators to calibrate the extragalactic distance ladder and excellent stellar population tracers, for Population I and Population II, respectively. In this paper I first mention some recent theoretical studies of Cepheids and RR Lyrae obtained with different theoretical tools. Then I focus the attention on new results based on nonlinear convective pulsation models in the context of some international projects, including VMC@VISTA and the Gaia collaboration. The open problems for both Cepheids and RR Lyrae are briefly discussed together with some challenging future application.

Theoretical Study of the Effect of Enamel Parameters on Laser-Induced Surface Acoustic Waves in Human Incisor

NASA Astrophysics Data System (ADS)

Yuan, Ling; Sun, Kaihua; Shen, Zhonghua; Ni, Xiaowu; Lu, Jian

2015-06-01

The laser ultrasound technique has great potential for clinical diagnosis of teeth because of its many advantages. To study laser surface acoustic wave (LSAW) propagation in human teeth, two theoretical methods, the finite element method (FEM) and Laguerre polynomial extension method (LPEM), are presented. The full field temperature values and SAW displacements in an incisor can be obtained by the FEM. The SAW phase velocity in a healthy incisor and dental caries is obtained by the LPEM. The methods and results of this work can provide a theoretical basis for nondestructive evaluation of human teeth with LSAWs.

Theoretical methods for estimating moments of inertia of trees and boles.

Treesearch

John A. Sturos

1973-01-01

Presents a theoretical method for estimating the mass moments of inertia of full trees and boles about a transverse axis. Estimates from the theoretical model compared closely with experimental data on aspen and red pine trees obtained in the field by the pendulum method. The theoretical method presented may be used to estimate the mass moments of inertia and other...

Anxiety: towards a decision-theoretic perspective.

PubMed

Shechter, M; Zeidner, M

1990-05-01

This paper sets out to illustrate how anxiety may be incorporated into a formal decision theoretic utility model of choice, and to suggest several measurement procedures towards that end. The major propositions derived and posited in this paper lend considerable support to intuitive notions with respect to the effects of anxiety on human behaviour in risky decision situations. Namely, that the willingness of an individual to pay to reduce health risks (an economic indicator of individual welfare associated with reduced morbidity or increased longevity) tends to be positive and higher when anxiety is present than when it is not. The formal results of the analysis show that when psychological considerations are incorporated into a state-dependent utility model, the normative results customarily obtained concerning value-of-life need to be qualified.

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.

Misleading Theoretical Assumptions in Hypertext/Hypermedia Research.

ERIC Educational Resources Information Center

Tergan, Sigmar-Olaf

1997-01-01

Reviews basic theoretical assumptions of research on learning with hypertext/hypermedia. Focuses on whether the results of research on hypertext/hypermedia-based learning support these assumptions. Results of empirical studies and theoretical analysis reveal that many research approaches have been misled by inappropriate theoretical assumptions on…

Structural characterisation of some vanillic Mannich bases: Experimental and theoretical study

NASA Astrophysics Data System (ADS)

Petrović, Vladimir P.; Simijonović, Dušica; Novaković, Sladjana B.; Bogdanović, Goran A.; Marković, Svetlana; Petrović, Zorica D.

2015-10-01

In this paper, synthesis and structural determination of 2-[1-(N-4-fluorophenylamino)-1-(4-hydroxy-3-methoxyphenyl)]methylcyclohexanone (MB-F) is presented. To determine the structure of this new compound, IR and NMR spectral characterisation was performed experimentally and theoretically. Simulation of spectral data was carried out using three functionals: B3LYP, B3LYP-D2, and M06-2X. The results obtained for MB-F were compared to those attained for similar, known compound 2-[1-(N-phenylamino)-1-(4-hydroxy-3-methoxyphenyl)]methylcyclohexanone (MB-H), whose crystal structure is presented here. Taking into account all experimental and theoretical findings, the structure of MB-F was proposed.

Results of the 2013 UT modeling benchmark obtained with models implemented in CIVA

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

Toullelan, Gwénaël; Raillon, Raphaële; Chatillon, Sylvain

The 2013 Ultrasonic Testing (UT) modeling benchmark concerns direct echoes from side drilled holes (SDH), flat bottom holes (FBH) and corner echoes from backwall breaking artificial notches inspected with a matrix phased array probe. This communication presents the results obtained with the models implemented in the CIVA software: the pencilmodel is used to compute the field radiated by the probe, the Kirchhoff approximation is applied to predict the response of FBH and notches and the SOV (Separation Of Variables) model is used for the SDH responses. The comparison between simulated and experimental results are presented and discussed.

Comparison of results obtained with various sensors used to measure fluctuating quantities in jets.

NASA Technical Reports Server (NTRS)

Parthasarathy, S. P.; Massier, P. F.; Cuffel, R. F.

1973-01-01

An experimental investigation has been conducted to compare the results obtained with six different instruments that sense fluctuating quantities in free jets. These sensors are typical of those that have recently been used by various investigators who are engaged in experimental studies of jet noise. Intensity distributions and two-point correlations with space separation and time delay were obtained. The static pressure, density, and velocity fluctuations are well correlated over the entire cross section of the jet and the cross-correlations persist for several jet diameters along the flow direction. The eddies appear to be flattened in the flow direction by a ratio of 0.4.

Experimental and theoretical study on THz spectrum artesunate

NASA Astrophysics Data System (ADS)

Zhang, Ai-Bing; Kong, Ling-Gao; Wang, Shi-Jin; Li, Lei; Zheng, Xiang-Zhi

2008-10-01

Artesunate is a very effective drug to treat malaria. They are studied experimentally by Terahertz (THz) time-domain spectroscopy (THz-TDS), and the characteristic absorption spectra are obtained in the range of 0.2 to 2.6 THz. The vibrational frequencies are calculated using the density functional theory (DFT). Theoretical results show that 0.71, 1.94 and 2.46 THz are significant agreement with the experimental results in 0.87, 1.82 and 2.46THz, and identification of vibrational modes are given. The calculated results further confirm that the characteristic frequencies come from the collective vibrational modes. The results suggest that the use of the THz-TDS technique can be an effective way to inspect for Chinese medicine.

Experimental and theoretical study of shuttle lee-side heat transfer rates

NASA Technical Reports Server (NTRS)

Mruk, G. K.; Bertin, J.; Lamb, J. P.

1975-01-01

The experimental program which was conducted in the Calspan 96-inch hypersonic shock tunnel to investigate what effect the windward surface temperature had on the heat transfer to the leeward surface of the space shuttle orbiter is discussed. Heat-transfer distributions, surface-pressure distributions, and schlieren photographs were obtained for an 0.01-scale model of the 139 configuration space shuttle orbiter at angles-of-attack of 30 and 40 deg. Similar data were obtained for an 0.01 scale wingless model of the 139 configuration at angles-of-attack of 30 and 90 deg. Data were obtained for Mach numbers from Reynolds numbers, and surface temperatures and compared with theoretical results.

The guanidine and maleic acid (1:1) complex. The additional theoretical and experimental studies.

PubMed

Drozd, Marek; Dudzic, Damian

2012-04-01

On the basis of experimental literature data the theoretical studies for guanidinium and maleic acid complex with using DFT method are performed. In these studies the experimental X-ray data for two different forms of investigated crystal were used. During the geometry optimization process one equilibrium structure was found, only. According to this result the infrared spectrum for one theoretical molecule was calculated. On the basis of potential energy distribution (PED) analysis the clear-cut assignments of observed bands were performed. For the calculated molecule with energy minimum the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were obtained and graphically illustrated. The energy difference (GAP) between HOMO and LUMO was analyzed. Additionally, the nonlinear properties of this molecule were calculated. The α and β (first and second order) hyperpolarizability values are obtained. On the basis of these results the title crystal was classified as new second order NLO generator. Copyright © 2011 Elsevier B.V. All rights reserved.

The first dozen years of the history of ITEP Theoretical Physics Laboratory

NASA Astrophysics Data System (ADS)

Ioffe, B. L.

2013-01-01

The theoretical investigations at ITEP in the years 1945 - 1958 are reviewed. There are exposed the most important theoretical results, obtained in the following branches of physics: (1) the theory of nuclear reactors on thermal neutrons; (2) the hydrogen bomb project ("Tube" in USSR and "Classical Super" in USA); (3) radiation theory; (4) low temperature physics; (5) quantum electrodynamics and quantum field theories; (6) parity violation in weak interactions, the theory of β-decay and other weak processes; (7) strong interaction and nuclear physics. To the review are added the English translations of a few papers, originally published in Russian, but unknown (or almost unknown) to Western readers.

A comparison of measured and theoretical predictions for STS ascent and entry sonic booms

NASA Technical Reports Server (NTRS)

Garcia, F., Jr.; Jones, J. H.; Henderson, H. R.

1983-01-01

Sonic boom measurements have been obtained during the flights of STS-1 through 5. During STS-1, 2, and 4, entry sonic boom measurements were obtained and ascent measurements were made on STS-5. The objectives of this measurement program were (1) to define the sonic boom characteristics of the Space Transportation System (STS), (2) provide a realistic assessment of the validity of xisting theoretical prediction techniques, and (3) establish a level of confidence for predicting future STS configuration sonic boom environments. Detail evaluation and reporting of the results of this program are in progress. This paper will address only the significant results, mainly those data obtained during the entry of STS-1 at Edwards Air Force Base (EAFB), and the ascent of STS-5 from Kennedy Space Center (KSC). The theoretical prediction technique employed in this analysis is the so called Thomas Program. This prediction technique is a semi-empirical method that required definition of the near field signatures, detailed trajectory characteristics, and the prevailing meteorological characteristics as an input. This analytical procedure then extrapolates the near field signatures from the flight altitude to an altitude consistent with each measurement location.

Theoretical information measurement in nonrelativistic time-dependent approach

NASA Astrophysics Data System (ADS)

Najafizade, S. A.; Hassanabadi, H.; Zarrinkamar, S.

2018-02-01

The information-theoretic measures of time-dependent Schrödinger equation are investigated via the Shannon information entropy, variance and local Fisher quantities. In our calculations, we consider the two first states n = 0,1 and obtain the position Sx (t) and momentum Sp (t) Shannon entropies as well as Fisher information Ix (t) in position and momentum Ip (t) spaces. Using the Fourier transformed wave function, we obtain the results in momentum space. Some interesting features of the information entropy densities ρs (x,t) and γs (p,t), as well as the probability densities ρ (x,t) and γ (p,t) for time-dependent states are demonstrated. We establish a general relation between variance and Fisher's information. The Bialynicki-Birula-Mycielski inequality is tested and verified for the states n = 0,1.

Optimal pacing strategy: from theoretical modelling to reality in 1500-m speed skating.

PubMed

Hettinga, F J; De Koning, J J; Schmidt, L J I; Wind, N A C; Macintosh, B R; Foster, C

2011-01-01

Athletes are trained to choose the pace which is perceived to be correct during a specific effort, such as the 1500-m speed skating competition. The purpose of the present study was to "override" self-paced (SP) performance by instructing athletes to execute a theoretically optimal pacing profile. Seven national-level speed-skaters performed a SP 1500-m which was analysed by obtaining velocity (every 100 m) and body position (every 200 m) with video to calculate total mechanical power output. Together with gross efficiency and aerobic kinetics, obtained in separate trials, data were used to calculate aerobic and anaerobic power output profiles. An energy flow model was applied to SP, simulating a range of pacing strategies, and a theoretically optimal pacing profile was imposed in a second race (IM). Final time for IM was ∼2 s slower than SP. Total power distribution per lap differed, with a higher power over the first 300 m for IM (637.0 (49.4) vs 612.5 (50.0) W). Anaerobic parameters did not differ. The faster first lap resulted in a higher aerodynamic drag coefficient and perhaps a less effective push-off. Experienced athletes have a well-developed performance template, and changing pacing strategy towards a theoretically optimal fast start protocol had negative consequences on speed-skating technique and did not result in better performance.

Experimental and Theoretical Analysis of Sound Absorption Properties of Finely Perforated Wooden Panels

PubMed Central

Song, Boqi; Peng, Limin; Fu, Feng; Liu, Meihong; Zhang, Houjiang

2016-01-01

Perforated wooden panels are typically utilized as a resonant sound absorbing material in indoor noise control. In this paper, the absorption properties of wooden panels perforated with tiny holes of 1–3 mm diameter were studied both experimentally and theoretically. The Maa-MPP (micro perforated panels) model and the Maa-Flex model were applied to predict the absorption regularities of finely perforated wooden panels. A relative impedance comparison and full-factorial experiments were carried out to verify the feasibility of the theoretical models. The results showed that the Maa-Flex model obtained good agreement with measured results. Control experiments and measurements of dynamic mechanical properties were carried out to investigate the influence of the wood characteristics. In this study, absorption properties were enhanced by sound-induced vibration. The relationship between the dynamic mechanical properties and the panel mass-spring vibration absorption was revealed. While the absorption effects of wood porous structure were not found, they were demonstrated theoretically by using acoustic wave propagation in a simplified circular pipe with a suddenly changed cross-section model. This work provides experimental and theoretical guidance for perforation parameter design. PMID:28774063

Experimental and Theoretical Analysis of Sound Absorption Properties of Finely Perforated Wooden Panels.

PubMed

Song, Boqi; Peng, Limin; Fu, Feng; Liu, Meihong; Zhang, Houjiang

2016-11-22

Perforated wooden panels are typically utilized as a resonant sound absorbing material in indoor noise control. In this paper, the absorption properties of wooden panels perforated with tiny holes of 1-3 mm diameter were studied both experimentally and theoretically. The Maa-MPP (micro perforated panels) model and the Maa-Flex model were applied to predict the absorption regularities of finely perforated wooden panels. A relative impedance comparison and full-factorial experiments were carried out to verify the feasibility of the theoretical models. The results showed that the Maa-Flex model obtained good agreement with measured results. Control experiments and measurements of dynamic mechanical properties were carried out to investigate the influence of the wood characteristics. In this study, absorption properties were enhanced by sound-induced vibration. The relationship between the dynamic mechanical properties and the panel mass-spring vibration absorption was revealed. While the absorption effects of wood porous structure were not found, they were demonstrated theoretically by using acoustic wave propagation in a simplified circular pipe with a suddenly changed cross-section model. This work provides experimental and theoretical guidance for perforation parameter design.

Experimental and theoretical study on the structure and vibrational spectra of β-2-aminopyridinium dihydrogenphosphate

NASA Astrophysics Data System (ADS)

Çırak, Çağrı; Demir, Selçuk; Ucun, Fatih; Çubuk, Osman

2011-08-01

Experimental and theoretical vibrational spectra of β-2-aminopyridinium dihydrogenphosphate (β-2APDP) have been investigated. The FT-IR spectrum of β-2APDP was recorded in the region 4000-400 cm -1. The optimized molecular structure and theoretical vibrational frequencies of β-2APDP have been investigated using ab initio Hartree-Fock (HF) and density functional B3LYP method with 6-311++G(d,p) basis set. The optimized geometric parameters (bond lengths and bond angles) and theoretical frequencies have been compared with the corresponding experimental data and it is found that they agree well with each other. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Furthermore, the used scale factors were obtained from the ratio of the frequency values of the strongest peaks in the experimental and theoretical IR spectra. From the results it was concluded that the B3LYP method is superior to the HF method for the vibrational frequencies.

Theoretical evaluation of the reaction rates for {sup 26}Al(n,p){sup 26}Mg and {sup 26}Al(n,{alpha}){sup 23}Na

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

Oginni, B. M.; Iliadis, C.; Champagne, A. E.

2011-02-15

The reactions that destroy {sup 26}Al in massive stars have significance in a number of astrophysical contexts. We evaluate the reaction rates of {sup 26}Al(n,p){sup 26}Mg and {sup 26}Al(n,{alpha}){sup 23}Na using cross sections obtained from the codes empire and talys. These have been compared to the published rates obtained from the non-smoker code and to some experimental data. We show that the results obtained from empire and talys are comparable to those from non-smoker. We also show how the theoretical results vary with respect to changes in the input parameters. Finally, we present recommended rates for these reactions using themore » available experimental data and our new theoretical results.« less

Theoretical model predictions and experimental results for a wavelength switchable Tm:YAG laser.

PubMed

Niu, Yanxiong; Wang, Caili; Liu, Wenwen; Niu, Haisha; Xu, Bing; Man, Da

2014-07-01

We present a theoretical model study of a quasi-three-level laser with particular attention given to the Tm:YAG laser. The oscillating conditions of this laser were theoretically analyzed from the point of the pump threshold while taking into account reabsorption loss. The laser oscillation at 2.02 μm with large stimulated emission sections was suppressed by selecting the appropriate coating for the cavity mirrors, then an efficient laser-diode side-pumped continuous-wave Tm:YAG crystal laser operating at 2.07 μm was realized. Experiments with the Tm:YAG laser confirmed the accuracy of the model, and the model was able to accurately predict that the high Stark sub-level within the H3₆ ground state manifold has a low laser threshold and long laser wavelength, which was achieved by decreasing the transmission of the output coupler.

Near-Infrared Scintillation of Liquid Argon: Recent Results Obtained with the NIR Facility at Fermilab

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

Escobar, C. O.; Rubinov, P.; Tilly, E.

After a short review of previous attempts to observe and measure the near-infrared scintillation in liquid argon, we present new results obtained with NIR, a dedicated cryostat at the Fermilab Proton Assembly Building (PAB). The new results give confidence that the near-infrared light can be used as the much needed light signal in large liquid argon time projection chambers.11 pages,

Estimate of the critical exponents from the field-theoretical renormalization group: mathematical meaning of the 'Standard Values'

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

Pogorelov, A. A.; Suslov, I. M.

2008-06-15

New estimates of the critical exponents have been obtained from the field-theoretical renormalization group using a new method for summing divergent series. The results almost coincide with the central values obtained by Le Guillou and Zinn-Justin (the so-called standard values), but have lower uncertainty. It has been shown that usual field-theoretical estimates implicitly imply the smoothness of the coefficient functions. The last assumption is open for discussion in view of the existence of the oscillating contribution to the coefficient functions. The appropriate interpretation of the last contribution is necessary both for the estimation of the systematic errors of the standardmore » values and for a further increase in accuracy.« less

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.

Theoretical NMR and conformational analysis of solvated oximes for organophosphates-inhibited acetylcholinesterase reactivation

NASA Astrophysics Data System (ADS)

da Silva, Jorge Alberto Valle; Modesto-Costa, Lucas; de Koning, Martijn C.; Borges, Itamar; França, Tanos Celmar Costa

2018-01-01

In this work, quaternary and non-quaternary oximes designed to bind at the peripheral site of acetylcholinesterase previously inhibited by organophosphates were investigated theoretically. Some of those oximes have a large number of degrees of freedom, thus requiring an accurate method to obtain molecular geometries. For this reason, the density functional theory (DFT) was employed to refine their molecular geometries after conformational analysis and to compare their 1H and 13C nuclear magnetic resonance (NMR) theoretical signals in gas-phase and in solvent. A good agreement with experimental data was achieved and the same theoretical approach was employed to obtain the geometries in water environment for further studies.

A theoretical study of hot plasma spheroids in the presence of low-frequency electromagnetic waves

NASA Astrophysics Data System (ADS)

Ahmadizadeh, Y.; Jazi, B.; Barjesteh, S.

2016-07-01

While taking into account thermal motion of electrons, scattering of electromagnetic waves with low frequency from hot plasma spheroids is investigated. In this theoretical research, ions are heavy to respond to electromagnetic fluctuations. The solution of scalar wave equation in spheroidal coordinates for electric potential inside the plasma spheroids are obtained. The variations of resonance frequencies vs. Debye length are studied and consistency between the obtained results in this paper and the results for the well-known plasma objects such as plasma column and spherical plasma have been proved.

Experimental and theoretical studies of near-ground acoustic radiation propagation in the atmosphere

NASA Astrophysics Data System (ADS)

Belov, Vladimir V.; Burkatovskaya, Yuliya B.; Krasnenko, Nikolai P.; Rakov, Aleksandr S.; Rakov, Denis S.; Shamanaeva, Liudmila G.

2017-11-01

Results of experimental and theoretical studies of the process of near-ground propagation of monochromatic acoustic radiation on atmospheric paths from a source to a receiver taking into account the contribution of multiple scattering on fluctuations of atmospheric temperature and wind velocity, refraction of sound on the wind velocity and temperature gradients, and its reflection by the underlying surface for different models of the atmosphere depending the sound frequency, coefficient of reflection from the underlying surface, propagation distance, and source and receiver altitudes are presented. Calculations were performed by the Monte Carlo method using the local estimation algorithm by the computer program developed by the authors. Results of experimental investigations under controllable conditions are compared with theoretical estimates and results of analytical calculations for the Delany-Bazley impedance model. Satisfactory agreement of the data obtained confirms the correctness of the suggested computer program.

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.

Numerical calculation of aerodynamics wind turbine blade S809 airfoil and comparison of theoretical calculations with experimental measurements and confirming with NREL data

NASA Astrophysics Data System (ADS)

Sogukpinar, Haci; Bozkurt, Ismail

2018-02-01

Aerodynamic performance of the airfoil plays the most important role to obtain economically maximum efficiency from a wind turbine. Therefore airfoil should have an ideal aerodynamic shape. In this study, aerodynamic simulation of S809 airfoil is conducted and obtained result compared with previously made NASA experimental result and NREL theoretical data. At first, Lift coefficient, lift to drag ratio and pressure coefficient around S809 airfoil are calculated with SST turbulence model, and are compared with experimental and other theoretical data to correlate simulation correctness of the computational approaches. And result indicates good correlation with both experimental and theoretical data. This calculation point out that as the increasing relative velocity, lift to drag ratio increases. Lift to drag ratio attain maximum at the angle around 6 degree and after that starts to decrease again. Comparison shows that CFD code used in this calculation can predict aerodynamic properties of airfoil.

Results of Investigative Tests of Gas Turbine Engine Compressor Blades Obtained by Electrochemical Machining

NASA Astrophysics Data System (ADS)

Kozhina, T. D.; Kurochkin, A. V.

2016-04-01

The paper highlights results of the investigative tests of GTE compressor Ti-alloy blades obtained by the method of electrochemical machining with oscillating tool-electrodes, carried out in order to define the optimal parameters of the ECM process providing attainment of specified blade quality parameters given in the design documentation, while providing maximal performance. The new technological methods suggested based on the results of the tests; in particular application of vibrating tool-electrodes and employment of locating elements made of high-strength materials, significantly extend the capabilities of this method.

Final Report May 1, 2012 to May 31, 2015: "Theoretical Studies in Elementary Particle Physics"

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

Collins, John C.; Roiban, Radu

2015-08-19

This final report summarizes work at Penn State University from May 1, 2012 to May 31, 2015. 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.

Legionella in water samples: how can you interpret the results obtained by quantitative PCR?

PubMed

Ditommaso, Savina; Ricciardi, Elisa; Giacomuzzi, Monica; Arauco Rivera, Susan R; Zotti, Carla M

2015-02-01

Evaluation of the potential risk associated with Legionella has traditionally been determined from culture-based methods. Quantitative polymerase chain reaction (qPCR) is an alternative tool that offers rapid, sensitive and specific detection of Legionella in environmental water samples. In this study we compare the results obtained by conventional qPCR (iQ-Check™ Quanti Legionella spp.; Bio-Rad) and by culture method on artificial samples prepared in Page's saline by addiction of Legionella pneumophila serogroup 1 (ATCC 33152) and we analyse the selective quantification of viable Legionella cells by the qPCR-PMA method. The amount of Legionella DNA (GU) determined by qPCR was 28-fold higher than the load detected by culture (CFU). Applying the qPCR combined with PMA treatment we obtained a reduction of 98.5% of the qPCR signal from dead cells. We observed a dissimilarity in the ability of PMA to suppress the PCR signal in samples with different amounts of bacteria: the effective elimination of detection signals by PMA depended on the concentration of GU and increasing amounts of cells resulted in higher values of reduction. Using the results from this study we created an algorithm to facilitate the interpretation of viable cell level estimation with qPCR-PMA. Copyright © 2014 Elsevier Ltd. All rights reserved.

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.

Insulator-based dielectrophoresis of microorganisms: theoretical and experimental results.

PubMed

Moncada-Hernandez, Hector; Baylon-Cardiel, Javier L; Pérez-González, Victor H; Lapizco-Encinas, Blanca H

2011-09-01

Dielectrophoresis (DEP) is the motion of particles due to polarization effects in nonuniform electric fields. DEP has great potential for handling cells and is a non-destructive phenomenon. It has been utilized for different cell analysis, from viability assessments to concentration enrichment and separation. Insulator-based DEP (iDEP) provides an attractive alternative to conventional electrode-based systems; in iDEP, insulating structures are used to generate nonuniform electric fields, resulting in simpler and more robust devices. Despite the rapid development of iDEP microdevices for applications with cells, the fundamentals behind the dielectrophoretic behavior of cells has not been fully elucidated. Understanding the theory behind iDEP is necessary to continue the progress in this field. This work presents the manipulation and separation of bacterial and yeast cells with iDEP. A computational model in COMSOL Multiphysics was employed to predict the effect of direct current-iDEP on cells suspended in a microchannel containing an array of insulating structures. The model allowed predicting particle behavior, pathlines and the regions where dielectrophoretic immobilization should occur. Experimental work was performed at the same operating conditions employed with the model and results were compared, obtaining good agreement. This is the first report on the mathematical modeling of the dielectrophoretic response of yeast and bacterial cells in a DC-iDEP microdevice. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Comparison of aerodynamic coefficients obtained from theoretical calculations wind tunnel tests and flight tests data reduction for the alpha jet aircraft

NASA Technical Reports Server (NTRS)

Guiot, R.; Wunnenberg, H.

1980-01-01

The methods by which aerodynamic coefficients are determined and discussed. These include: calculations, wind tunnel experiments and experiments in flight for various prototypes of the Alpha Jet. A comparison of obtained results shows good correlation between expectations and in-flight test results.

Inverse Modelling to Obtain Head Movement Controller Signal

NASA Technical Reports Server (NTRS)

Kim, W. S.; Lee, S. H.; Hannaford, B.; Stark, L.

1984-01-01

Experimentally obtained dynamics of time-optimal, horizontal head rotations have previously been simulated by a sixth order, nonlinear model driven by rectangular control signals. Electromyography (EMG) recordings have spects which differ in detail from the theoretical rectangular pulsed control signal. Control signals for time-optimal as well as sub-optimal horizontal head rotations were obtained by means of an inverse modelling procedures. With experimentally measured dynamical data serving as the input, this procedure inverts the model to produce the neurological control signals driving muscles and plant. The relationships between these controller signals, and EMG records should contribute to the understanding of the neurological control of movements.

Joint research effort on vibrations of twisted plates, phase 1: Final results

NASA Technical Reports Server (NTRS)

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

1985-01-01

The complete theoretical and experimental results of the first phase of a joint government/industry/university research study on the vibration characteristics of twisted cantilever plates are given. The study is conducted to generate an experimental data base and to compare many different theoretical methods with each other and with the experimental results. Plates with aspect ratios, thickness ratios, and twist angles representative of current gas turbine engine blading are investigated. The theoretical results are generated by numerous finite element, shell, and beam analysis methods. The experimental results are obtained by precision matching a set of twisted plates and testing them at two laboratories. The second and final phase of the study will concern the effects of rotation.

Theoretical Conversions of Different Hardness and Tensile Strength for Ductile Materials Based on Stress-Strain Curves

NASA Astrophysics Data System (ADS)

Chen, Hui; Cai, Li-Xun

2018-04-01

Based on the power-law stress-strain relation and equivalent energy principle, theoretical equations for converting between Brinell hardness (HB), Rockwell hardness (HR), and Vickers hardness (HV) were established. Combining the pre-existing relation between the tensile strength ( σ b ) and Hollomon parameters ( K, N), theoretical conversions between hardness (HB/HR/HV) and tensile strength ( σ b ) were obtained as well. In addition, to confirm the pre-existing σ b -( K, N) relation, a large number of uniaxial tensile tests were conducted in various ductile materials. Finally, to verify the theoretical conversions, plenty of statistical data listed in ASTM and ISO standards were adopted to test the robustness of the converting equations with various hardness and tensile strength. The results show that both hardness conversions and hardness-strength conversions calculated from the theoretical equations accord well with the standard data.

The pressure distribution for biharmonic transmitting array: theoretical study

NASA Astrophysics Data System (ADS)

Baranowska, A.

2005-03-01

The aim of the paper is theoretical analysis of the finite amplitude waves interaction problem for the biharmonic transmitting array. We assume that the array consists of 16 circular pistons of the same dimensions that regrouped in two sections. Two different arrangements of radiating elements were considered. In this situation the radiating surface is non-continuous without axial symmetry. The mathematical model was built on the basis of the Khokhlov - Zabolotskaya - Kuznetsov (KZK) equation. To solve the problem the finite-difference method was applied. On-axis pressure amplitude for different frequency waves as a function of distance from the source, transverse pressure distribution of these waves at fixed distances from the source and pressure amplitude distribution for them at fixed planes were examined. Especially changes of normalized pressure amplitude for difference frequency were studied. The paper presents mathematical model and some results of theoretical investigations obtained for different values of source parameters.

Theoretical and experimental study on multimode optical fiber grating

NASA Astrophysics Data System (ADS)

Yunming, Wang; Jingcao, Dai; Mingde, Zhang; Xiaohan, Sun

2005-06-01

The characteristics of multimode optical fiber Bragg grating (MMFBG) are studied theoretically and experimentally. For the first time the analysis of MMFBG based on a novel quasi-three-dimensional (Q-3D) finite-difference time-domain beam propagation method (Q-FDTD-BPM) is described through separating the angle component of vector field solution from the cylindrical coordinate so that several discrete two-dimensional (2D) equations are obtained, which simplify the 3D equations. And then these equations are developed using an alternating-direction implicit method and generalized Douglas scheme, which achieves higher accuracy than the regular FD scheme. All of the 2D solutions for the field intensities are also added with different power coefficients for different angle mode order numbers to obtain 3D field distributions in MMFBG. The presented method has been demonstrated as suitable simulation tool for analyzing MMFBG. In addition, based on the hydrogen-loaded and phase mask techniques, a series of Bragg grating have been written into the silicon multimode optical fiber loaded hydrogen for a month, and the spectrums for that have been measured, which obtain good results approximate to the results in the experiment. Group delay/differentiate group delay spectrums are obtained using Agilent 81910A Photonic All-Parameter Analyzer.

An assessment of consistence of exhaust gas emission test results obtained under controlled NEDC conditions

NASA Astrophysics Data System (ADS)

Balawender, K.; Jaworski, A.; Kuszewski, H.; Lejda, K.; Ustrzycki, A.

2016-09-01

Measurements concerning emissions of pollutants contained in automobile combustion engine exhaust gases is of primary importance in view of their harmful impact on the natural environment. This paper presents results of tests aimed at determining exhaust gas pollutant emissions from a passenger car engine obtained under repeatable conditions on a chassis dynamometer. The test set-up was installed in a controlled climate chamber allowing to maintain the temperature conditions within the range from -20°C to +30°C. The analysis covered emissions of such components as CO, CO2, NOx, CH4, THC, and NMHC. The purpose of the study was to assess repeatability of results obtained in a number of tests performed as per NEDC test plan. The study is an introductory stage of a wider research project concerning the effect of climate conditions and fuel type on emission of pollutants contained in exhaust gases generated by automotive vehicles.

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

Hydrogen storage in lithium hydride: A theoretical approach

NASA Astrophysics Data System (ADS)

Banger, Suman; Nayak, Vikas; Verma, U. P.

2018-04-01

First principles calculations have been carried out to analyze structural stability of lithium hydride (LiH) in NaCl phase using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Calculations have been extended to physiosorbed H-atom compounds LiH·H2, LiH·3H2 and LiH·4H2. The obtained results are discussed in the paper. The results for LiH are in excellent agreement with earlier reported data. The obtained direct energy band gap of LiH is 3.0 eV which is in excellent agreement with earlier reported theoretical band gap. The electronic band structure plots of the hydrogen adsorbed compounds show metallic behavior. The elastic constants, anisotropy factor, shear modulus, Young's modulus, Poisson's ratio and cohesive energies of all the compounds are calculated. Calculation of the optical spectra such as the real and imaginary parts of dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range 0-15 eV. The obtained results for LiH·H2, LiH·3H2 and LiH·4H2, are reported for the first time. This study has been made in search of materials for hydrogen storage. It is concluded that LiH is a promising material for hydrogen storage.

Glucose Meters: A Review of Technical Challenges to Obtaining Accurate Results

PubMed Central

Tonyushkina, Ksenia; Nichols, James H.

2009-01-01

, anemia, hypotension, and other disease states. This article reviews the challenges involved in obtaining accurate glucose meter results. PMID:20144348

A method to obtain static potential for electron-molecule scattering

NASA Astrophysics Data System (ADS)

Srivastava, Rajesh; Das, Tapasi; Stauffer, Allan

2014-05-01

Electron scattering from molecules is complicated by the fact that molecules are a multi-centered target with the nuclei of the constituent atoms being a center of charge. One of the most important parts of a scattering calculation is to obtain the static potential which represents the interaction of the incident electron with the unperturbed charge distribution of the molecule. A common way to represent the charge distribution of molecules is with Gaussian orbitals centered on the various nuclei. We have derived a way to calculate spherically-averaged molecular static potentials using this form of molecular wave function which is mostly analytic. This method has been applied to elastic electron scattering from water molecules and we obtained differential cross sections which are compared with previous experimental and theoretical results. The method can be extended to more complex molecules. One of us (RS) is thankful to IAEA, Vienna, Austria and DAE-BRNS, Mumbai, India for financial support.

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

Experimental-theoretical investigation of the vibration characteristics of rotating composite box beams

NASA Astrophysics Data System (ADS)

Chandra, Ramesh; Chopra, Inderjit

1992-08-01

The objective of the study was to predict the effect of elastic couplings on the free vibration characteristics of thin-walled composite box beams and to correlate the results with experimental data. The free vibration characteristics of coupled thin-walled composite beams under rotation were determined using the Galerkin method. The theoretical results were found to be in satisfactory agreement with experimental data obtained for graphite/epoxy, kevlar/epoxy, and glass/epoxy composite beams in an in-vacuo test facility at different rotational speeds.

Theoretical predictions of latitude dependencies in the solar wind

NASA Technical Reports Server (NTRS)

Winge, C. R., Jr.; Coleman, P. J., Jr.

1974-01-01

Results are presented which were obtained with the Winge-Coleman model for theoretical predictions of latitudinal dependencies in the solar wind. A first-order expansion is described which allows analysis of first-order latitudinal variations in the coronal boundary conditions and results in a second-order partial differential equation for the perturbation stream function. Latitudinal dependencies are analytically separated out in the form of Legendre polynomials and their derivative, and are reduced to the solution of radial differential equations. This analysis is shown to supply an estimate of how large the coronal variation in latitude must be to produce an 11 km/sec/deg gradient in the radial velocity of the solar wind, assuming steady-state processes.

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.

Theoretical relationship between elastic wave velocity and electrical resistivity

NASA Astrophysics Data System (ADS)

Lee, Jong-Sub; Yoon, Hyung-Koo

2015-05-01

Elastic wave velocity and electrical resistivity have been commonly applied to estimate stratum structures and obtain subsurface soil design parameters. Both elastic wave velocity and electrical resistivity are related to the void ratio; the objective of this study is therefore to suggest a theoretical relationship between the two physical parameters. Gassmann theory and Archie's equation are applied to propose a new theoretical equation, which relates the compressional wave velocity to shear wave velocity and electrical resistivity. The piezo disk element (PDE) and bender element (BE) are used to measure the compressional and shear wave velocities, respectively. In addition, the electrical resistivity is obtained by using the electrical resistivity probe (ERP). The elastic wave velocity and electrical resistivity are recorded in several types of soils including sand, silty sand, silty clay, silt, and clay-sand mixture. The appropriate input parameters are determined based on the error norm in order to increase the reliability of the proposed relationship. The predicted compressional wave velocities from the shear wave velocity and electrical resistivity are similar to the measured compressional velocities. This study demonstrates that the new theoretical relationship may be effectively used to predict the unknown geophysical property from the measured values.

Airglow during ionospheric modifications by the sura facility radiation. experimental results obtained in 2010

NASA Astrophysics Data System (ADS)

Grach, S. M.; Klimenko, V. V.; Shindin, A. V.; Nasyrov, I. A.; Sergeev, E. N.; A. Yashnov, V.; A. Pogorelko, N.

2012-06-01

We present the results of studying the structure and dynamics of the HF-heated volume above the Sura facility obtained in 2010 by measurements of ionospheric airglow in the red (λ = 630 nm) and green (λ = 557.7 nm) lines of atomic oxygen. Vertical sounding of the ionosphere (followed by modeling of the pump-wave propagation) and measurements of stimulated electromagnetic emission were used for additional diagnostics of ionospheric parameters and the processes occurring in the heated volume.

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.

[Theoretical modeling and experimental research on direct compaction characteristics of multi-component pharmaceutical powders based on the Kawakita equation].

PubMed

Si, Guo-Ning; Chen, Lan; Li, Bao-Guo

2014-04-01

Base on the Kawakita powder compression equation, a general theoretical model for predicting the compression characteristics of multi-components pharmaceutical powders with different mass ratios was developed. The uniaxial flat-face compression tests of powder lactose, starch and microcrystalline cellulose were carried out, separately. Therefore, the Kawakita equation parameters of the powder materials were obtained. The uniaxial flat-face compression tests of the powder mixtures of lactose, starch, microcrystalline cellulose and sodium stearyl fumarate with five mass ratios were conducted, through which, the correlation between mixture density and loading pressure and the Kawakita equation curves were obtained. Finally, the theoretical prediction values were compared with experimental results. The analysis showed that the errors in predicting mixture densities were less than 5.0% and the errors of Kawakita vertical coordinate were within 4.6%, which indicated that the theoretical model could be used to predict the direct compaction characteristics of multi-component pharmaceutical powders.

Theoretical kinetics study of the F((2)P) + NH3 hydrogen abstraction reaction.

PubMed

Espinosa-Garcia, J; Fernandez-Ramos, A; Suleimanov, Y V; Corchado, J C

2014-01-23

The hydrogen abstraction reaction of fluorine with ammonia represents a true chemical challenge because it is very fast, is followed by secondary abstraction reactions, which are also extremely fast, and presents an experimental/theoretical controversy about rate coefficients. Using a previously developed full-dimensional analytical potential energy surface, we found that the F + NH3 → HF + NH2 system is a barrierless reaction with intermediate complexes in the entry and exit channels. In order to understand the reactivity of the title reaction, thermal rate coefficidents were calculated using two approaches: ring polymer molecular dynamics and quasi-classical trajectory calculations, and these were compared with available experimental data for the common temperature range 276-327 K. The theoretical results obtained show behavior practically independent of temperature, reproducing Walther-Wagner's experiment, but in contrast with Persky's more recent experiment. However, quantitatively, our results are 1 order of magnitude larger than those of Walther-Wagner and reasonably agree with the Persky at the lowest temperature, questioning so Walther-Wagner's older data. At present, the reason for this discrepancy is not clear, although we point out some possible reasons in the light of current theoretical calculations.

Theoretical Assessment of Norfloxacin Redox and Photochemistry

NASA Astrophysics Data System (ADS)

Musa, Klefah A. K.; Eriksson, Leif A.

2009-09-01

Norfloxacin, 1-ethyl-6-fluoro-1,4-dihydo-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid, NOR, is an antibiotic drug from the fluoroquinoline family. The different protonation states of this drug formed throughout the pH range is studied by means of density functional theory (DFT) and the spectra of the NOR species computed using time-dependent DFT. Details about their photochemistry are obtained from investigating the highest occupied and lowest unoccupied molecular orbitals. The predominant species under physiological pH, the zwitterion, is the most photoliable one, capable of producing singlet oxygen or/and superoxide radical anions from its triplet state. In addition, the main photodegradation step, defluorination, occurs more easily from this species compared with the other forms. The defluorination from the excited triplet state requires passing a barrier of 16.3 kcal/mol in the case of the zwitterion. The neutral and cationic forms display higher transition barriers, whereas the reaction path of defluorination is completely endothermic for the anionic species. The theoretical results obtained herein are in line with previous experimental data.

Experimental and theoretical study of the operation of longitudinal sidewalls in reinforced concrete superstructures

NASA Astrophysics Data System (ADS)

Bokarev, Sergey; Efimov, Stefan

2017-11-01

In the present article, we report results of a laboratory experimental study of reinforced-concrete superstructure fragments with extended longitudinal boxing sidewalls. The study included laboratory tests and numerical experiments performed using a finite element model of fragments generated in specialized simulation software. The distribution of horizontal pressures over the height of longitudinal boxing sidewalls, the dependence of the bending moment in the root section of the sidewalls on the ballast-bed thickness under sleepers, and some other characteristics were examined. The results of the experimental and theoretical study have shown a good convergence of obtained data to each other and to the data obtained by an improved engineering calculation procedure proposed by the present authors.

Experimental and theoretical investigations of H2O-Ar

NASA Astrophysics Data System (ADS)

Vanfleteren, Thomas; Földes, Tomas; Herman, Michel; Liévin, Jacques; Loreau, Jérôme; Coudert, Laurent H.

2017-07-01

We have used continuous-wave cavity ring-down spectroscopy to record the spectrum of H2O A r in the 2OH excitation range of H2O . 24 sub-bands have been observed. Their rotational structure (Trot = 12 K) is analyzed and the lines are fitted separately for ortho and para species together with microwave and far infrared data from the literature, with a unitless standard deviation σ =0.98 and 1.31, respectively. Their vibrational analysis is supported by a theoretical input based on an intramolecular potential energy surface obtained through ab initio calculations and computation of the rotational energy of sub-states of the complex with the water monomer in excited vibrational states up to the first hexad. For the ground and (010) vibrational states, the theoretical results agree well with experimental energies and rotational constants in the literature. For the excited vibrational states of the first hexad, they guided the assignment of the observed sub-bands. The upper state vibrational predissociation lifetime is estimated to be 3 ns from observed spectral linewidths.

Model for Increasing the Power Obtained from a Thermoelectric Generator Module

NASA Astrophysics Data System (ADS)

Huang, Gia-Yeh; Hsu, Cheng-Ting; Yao, Da-Jeng

2014-06-01

We have developed a model for finding the most efficient way of increasing the power obtained from a thermoelectric generator (TEG) module with a variety of operating conditions and limitations. The model is based on both thermoelectric principles and thermal resistance circuits, because a TEG converts heat into electricity consistent with these two theories. It is essential to take into account thermal contact resistance when estimating power generation. Thermal contact resistance causes overestimation of the measured temperature difference between the hot and cold sides of a TEG in calculation of the theoretical power generated, i.e. the theoretical power is larger than the experimental power. The ratio of the experimental open-loop voltage to the measured temperature difference, the effective Seebeck coefficient, can be used to estimate the thermal contact resistance in the model. The ratio of the effective Seebeck coefficient to the theoretical Seebeck coefficient, the Seebeck coefficient ratio, represents the contact conditions. From this ratio, a relationship between performance and different variables can be developed. The measured power generated by a TEG module (TMH400302055; Wise Life Technology, Taiwan) is consistent with the result obtained by use of the model; the relative deviation is 10%. Use of this model to evaluate the most efficient means of increasing the generated power reveals that the TEG module generates 0.14 W when the temperature difference is 25°C and the Seebeck coefficient ratio is 0.4. Several methods can be used triple the amount of power generated. For example, increasing the temperature difference to 43°C generates 0.41 W power; improving the Seebeck coefficient ratio to 0.65 increases the power to 0.39 W; simultaneously increasing the temperature difference to 34°C and improving the Seebeck coefficient ratio to 0.5 increases the power to 0.41 W. Choice of the appropriate method depends on the limitations of system, the cost, and

Rockfall travel distances theoretical distributions

NASA Astrophysics Data System (ADS)

Jaboyedoff, Michel; Derron, Marc-Henri; Pedrazzini, Andrea

2017-04-01

The probability of propagation of rockfalls is a key part of hazard assessment, because it permits to extrapolate the probability of propagation of rockfall either based on partial data or simply theoretically. The propagation can be assumed frictional which permits to describe on average the propagation by a line of kinetic energy which corresponds to the loss of energy along the path. But loss of energy can also be assumed as a multiplicative process or a purely random process. The distributions of the rockfall block stop points can be deduced from such simple models, they lead to Gaussian, Inverse-Gaussian, Log-normal or exponential negative distributions. The theoretical background is presented, and the comparisons of some of these models with existing data indicate that these assumptions are relevant. The results are either based on theoretical considerations or by fitting results. They are potentially very useful for rockfall hazard zoning and risk assessment. This approach will need further investigations.

Analytic game—theoretic approach to ground-water extraction

NASA Astrophysics Data System (ADS)

Loáiciga, Hugo A.

2004-09-01

The roles of cooperation and non-cooperation in the sustainable exploitation of a jointly used groundwater resource have been quantified mathematically using an analytical game-theoretic formulation. Cooperative equilibrium arises when ground-water users respect water-level constraints and consider mutual impacts, which allows them to derive economic benefits from ground-water indefinitely, that is, to achieve sustainability. This work shows that cooperative equilibrium can be obtained from the solution of a quadratic programming problem. For cooperative equilibrium to hold, however, enforcement must be effective. Otherwise, according to the commonized costs-privatized profits paradox, there is a natural tendency towards non-cooperation and non-sustainable aquifer mining, of which overdraft is a typical symptom. Non-cooperative behavior arises when at least one ground-water user neglects the externalities of his adopted ground-water pumping strategy. In this instance, water-level constraints may be violated in a relatively short time and the economic benefits from ground-water extraction fall below those obtained with cooperative aquifer use. One example illustrates the game theoretic approach of this work.

An experimental and theoretical study of structural damping in compliant foil bearings

NASA Technical Reports Server (NTRS)

Ku, C.-P. Roger

1994-01-01

This paper describes an experimental investigation into the dynamic characteristics of corrugated foil (bump foil) strips used in compliant surface foil bearings. This study provided and opportunity to quantify the structural damping of bump foil strips. The experimental data were compared to results obtained by a theoretical model developed earlier. The effects of bearing design parameters, such as static loads, dynamic displacement amplitudes, bump configurations, pivot locations, surface coatings, and lubricant were also evaluated. An understanding of the dynamic characteristics of bump foil strips resulting from this work offers designers a means for enhancing the design of high-performance compliant foil bearings.

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. Copyright © 2015 The Authors. Published by Elsevier Ireland Ltd.. All rights reserved.

Theoretical Studies of the Kinetics of First-Order Phase Transitions.

NASA Astrophysics Data System (ADS)

Zheng, Qiang

This thesis involves theoretical studies of the kinetics of orderings in three classes of systems. The first class involves problems of phase separation in which the order parameter is conserved, such as occurs in the binary alloy Al-Zn. A theory is developed for the late stages of phase separation in the droplet regime for two -dimensional systems, namely, Ostwald ripening in two dimensions. The theory considers droplet correlations, which was neglected before, by a proper treatment of the screening effect of the correlations. This correlation effect is found that it does not alert the scaling features of phase separation, but significantly changes the shape of droplet-size distribution function. Further experiments and computer simulations are needed before this long-time subject may be closed. A second class of problem involves a study of the finite-size effects on domain growth described by the Allen-Cahn dynamics. Based on a theoretical approach of Ohta, Jasnow, and Kawasaki the explicit scaling functions for the scattering intensity for hypercubes and films are obtained. These results are for the cases in which the order-parameter is not conserved, such as in an order-disorder transition in alloys. These studies will be relevant to the experimental and computer simulation research projects currently being carried out in the United States and Europe. The last class of problems involves orderings in strong correlated systems, namely, the growth of Breath Figures. A special feature of this class of problems is that the coalescence effect. A theoretical model is proposed which can handle the two growth mechanisms, the individual droplet growth and coalescence simultaneously. Under certain approximations, the droplet-size distribution function is obtained analytically, and is in qualitative agreement with computer simulations. Our model also suggests that there may be an interesting relationship between the growth of Breath Figures and a geometric structure

Essential amino acids interacting with flavonoids: A theoretical approach

NASA Astrophysics Data System (ADS)

Codorniu-Hernández, Edelsys; Mesa-Ibirico, Ariel; Hernández-Santiesteban, Richel; Montero-Cabrera, Luis A.; Martínez-Luzardo, Francisco; Santana-Romero, Jorge L.; Borrmann, Tobias; Stohrer, Wolf-D.

The interaction of two flavonoid species (resorcinolic and fluoroglucinolic) with the 20 essential amino acids was studied by the multiple minima hypersurface (MMH) procedures, through the AM1 and PM3 semiempirical methods. Remarkable thermodynamic data related to the properties of the molecular association of these compounds were obtained, which will be of great utility for future investigations concerning the interaction of flavonoids with proteins. These results are compared with experimental and classical force field results reported in the available literature, and new evidences and criteria are shown. The hydrophilic amino acids demonstrated high affinity in the interaction with flavonoid molecules; the complexes with lysine are especially extremely stable. An affinity order for the interaction of both flavonoid species with the essential amino acids is suggested. Our theoretical results are compared with experimental evidence on flavonoid interactions with proteins of biomedical interest.

Theoretical Calculations for Electron Impact Ionization of Atoms and Molecules

NASA Astrophysics Data System (ADS)

Amami, Sadek Mohamed Fituri

In the last twenty years, significant progress has been made for the theoretical treatment of electron impact ionization (e,2e) of atoms and molecules and, for some cases, very nice agreement between experiment and theory has been achieved. In particular, excellent agreement between theory and experiment and theory has been achieved for ionization of hydrogen and helium. However, agreement between experiment and theory is not nearly as good for ionization of larger atoms and molecules. In the first part of this dissertation, different theoretical approaches will be employed to study the triply differential cross section (TDCS) for low and intermediate energy electron-impact ionization of Neon and Argon for different orbital states. There is a very recent interest in studying ionization of Laser aligned atoms in order to get a better understanding about electron impact ionization of molecules. In the next part of this dissertation, results will be presented for electron-impact ionization of three laser aligned atoms, Mg, Ca, and Na. The comparison between the theory and experiment showed that our three body distorted wave (3DW) model gave excellent agreement with experiment in the scattering plane but very poor agreement perpendicular to the scattering plane. An explanation for this poor agreement out of the scattering plane has been provided by comparing our theoretical results with those of the time depended close coupling (TDCC) model and this explanation is also provided in this dissertation. Recently, significant attention has been directed towards obtaining a better under-standing of electron-impact ionization of molecules which are significantly more challenging than atoms. In the last part of this dissertation, results will be presented for electron-impact ionization of three different molecules (N2 , H2O, and CH4) which have been studied comprehensively using different theoretical approximations for different types of geometries. The published papers in

Theoretical Model of Electrode Polarization and AC Electroosmotic Fluid Flow in Planar Electrode Arrays.

PubMed

Scott, Matthew; Kaler, Karan V. I. S.; Paul, Reginald

2001-06-15

Strong frequency-dependent fluid flow has been observed near the surface of microelectrode arrays. Modeling this phenomenon has proven to be difficult, with existing theories unable to account for the qualitative trend observed in the frequency spectra of this flow. Using recent electrode polarization results, a more comprehensive model of the double layer on the electrode surface is used to obtain good theoretical agreement with experimental data. Copyright 2001 Academic Press.

Theoretical and experimental prediction of the redox potentials of metallocene compounds

NASA Astrophysics Data System (ADS)

Li, Ya-Ping; Liu, Hai-Bo; Liu, Tao; Yu, Zhang-Yu

2017-11-01

The standard redox electrode potential ( E°) values of metallocene compounds are obtained theoretically with density functional theory (DFT) method at B3LYP/6-311++G( d, p) level and experimentally with cyclic voltammetry (CV). The theoretical E° values of metallocene compounds are in good agreement with experimental ones. We investigate the substituent effects on the redox properties of metallocene compounds. Among the four metallocene compounds, the E° values is largest for titanocene dichloride and smallest for ferrocene.

Experimental and theoretical study of Rayleigh-Lamb waves in a plate containing a surface-breaking crack

NASA Technical Reports Server (NTRS)

Paffenholz, Joseph; Fox, Jon W.; Gu, Xiaobai; Jewett, Greg S.; Datta, Subhendu K.

1990-01-01

Scattering of Rayleigh-Lamb waves by a normal surface-breaking crack in a plate has been studied both theoretically and experimentally. The two-dimensionality of the far field, generated by a ball impact source, is exploited to characterize the source function using a direct integration technique. The scattering of waves generated by this impact source by the crack is subsequently solved by employing a Green's function integral expression for the scattered field coupled with a finite element representation of the near field. It is shown that theoretical results of plate response, both in frequency and time, are similar to those obtained experimentally. Additionally, implication for practical applications are discussed.

The structural, electronic and spectroscopic properties of 4FPBAPE molecule: Experimental and theoretical study

NASA Astrophysics Data System (ADS)

Tanış, Emine; Babur Sas, Emine; Kurban, Mustafa; Kurt, Mustafa

2018-02-01

The experimental and theoretical study of 4-Formyl Phenyl Boronic Acid Pinacol Ester (4FPBAPE) molecule were performed in this work. 1H, 13C NMR and UV-Vis spectra were tested in dimethyl sulfoxide (DMSO). The structural, spectroscopic properties and energies of 4FPBAPE were obtained for two potential conformers from density functional theory (DFT) with B3LYP/6-311G (d, p) and CAM-B3LYP/6-311G (d, p) basis sets. The optimal geometry of those structures was obtained according to the position of oxygen atom upon determining the scan coordinates for each conformation. The most stable conformer was found as the A2 form. The fundamental vibrations were determined based on optimized structure in terms of total energy distribution. Electronic properties such as oscillator strength, wavelength, excitation energy, HOMO, LUMO and molecular electrostatic potential and structural properties such as radial distribution functions (RDF) and probability density depending on coordination number are presented. Theoretical results of 4-FPBAPE spectra were found to be compatible with observed spectra.

Theoretical calculations and performance results of a PZT thin film actuator.

PubMed

Hoffmann, Marcus; Küppers, Hartmut; Schneller, Theodor; Böttger, Ulrich; Schnakenberg, Uwe; Mokwa, Wilfried; Waser, Rainer

2003-10-01

High piezoelectric coupling coefficients of PZT-based material systems can be employed for actuator functions in micro-electro-mechanical systems (MEMS) offering displacements and forces which outperform standard solutions. This paper presents simulation, fabrication, and development results of a stress-compensated, PZT-coated cantilever concept in which a silicon bulk micromachining process is used in combination with a chemical solution deposition (CSD) technique. Due to an analytical approach and a finite element method (FEM) simulation for a tip displacement of 10 microm, the actuator was designed with a cantilever length of 300 microm to 1000 microm. Special attention was given to the Zr/Ti ratio of the PZT thin films to obtain a high piezoelectric coefficient. For first characterizations X-ray diffraction (XRD), scanning electron microscopy (SEM), hysteresis-, current-voltage I(V)- and capacitance-voltage C(V)-measurements were carried out.

The value of private patient information in the physician-patient relationship: a game-theoretic account.

PubMed

De Jaegher, Kris

2012-01-01

This paper presents a game-theoretical model of the physician-patient relationship. There is a conflict of interests between physician and patient, in that the physician prefers the patient to always obtain a particular treatment, even if the patient would not consider this treatment in his interest. The patient obtains imperfect cues of whether or not he needs the treatment. The effect of an increase in the quality of the patient's private information is studied, in the form of an improvement in the quality of his cues. It is shown that when the patient's information improves in this sense, he may either become better off or worse off. The precise circumstances under which either result is obtained are derived.

Optimization of the parameters for obtaining zirconia-alumina coatings, made by flame spraying from results of numerical simulation

NASA Astrophysics Data System (ADS)

Ferrer, M.; Vargas, F.; Peña, G.

2017-12-01

The K-Sommerfeld values (K) and the melting percentage (% F) obtained by numerical simulation using the Jets et Poudres software were used to find the projection parameters of zirconia-alumina coatings by thermal spraying flame, in order to obtain coatings with good morphological and structural properties to be used as thermal insulation. The experimental results show the relationship between the Sommerfeld parameter and the porosity of the zirconia-alumina coatings. It is found that the lowest porosity is obtained when the K-Sommerfeld value is close to 45 with an oxidant flame, on the contrary, when superoxidant flames are used K values are close 52, which improve wear resistance.

Theoretical investigation of the breakdown electric field of SiC polymorphs

NASA Astrophysics Data System (ADS)

Yamaguchi, Kikou; Kobayashi, Daisuke; Yamamoto, Tomoyuki; Hirose, Kazuyuki

2018-03-01

The breakdown electric field of several SiC polymorphs has been investigated theoretically using a concept of "recovery rate," which is obtained by first principles calculations. A good relationship between the experimental breakdown electric fields and the calculated recovery rate of 4H-, 6H-, and 3C-SiC was obtained. In order to examine the stability of SiC polymorphs, the total electronic energies of various types of SiC crystal structures were calculated. Here, two candidates of polymorphs-GeS-type- and 2H-SiC-with energies comparable to those of experimentally well-established structures, have been obtained. The breakdown electric fields of these two polymorphs were estimated using a relationship obtained from the results of 4H-, 6H-, and 3C-SiC. This indicates that one of these polymorphs, GeS-type-SiC, has higher breakdown electric field than any other SiC polymorphs. In addition to the investigation with the recovery rate, relationship between experimental breakdown electric field and calculated band gap with recently developed accurate electron-correlation potential has been also discussed.

A physically interpretable quantum-theoretic QSAR for some carbonic anhydrase inhibitors with diverse aromatic rings, obtained by a new QSAR procedure.

PubMed

Clare, Brian W; Supuran, Claudiu T

2005-03-15

A QSAR based almost entirely on quantum theoretically calculated descriptors has been developed for a large and heterogeneous group of aromatic and heteroaromatic carbonic anhydrase inhibitors, using orbital energies, nodal angles, atomic charges, and some other intuitively appealing descriptors. Most calculations have been done at the B3LYP/6-31G* level of theory. For the first time we have treated five-membered rings by the same means that we have used for benzene rings in the past. Our flip regression technique has been expanded to encompass automatic variable selection. The statistical quality of the results, while not equal to those we have had with benzene derivatives, is very good considering the noncongeneric nature of the compounds. The most significant correlation was with charge on the atoms of the sulfonamide group, followed by the nodal orientation and the solvation energy calculated by COSMO and the charge polarization of the molecule calculated as the mean absolute Mulliken charge over all atoms.

A review of the liquid metal diffusion data obtained from the space shuttle endeavour mission STS-47 and the space shuttle columbia mission STS-52

NASA Astrophysics Data System (ADS)

Shirkhanzadeh, Morteza

Accurate data of liquid-phase solute diffusion coefficients are required to validate the condensed -matter physics theories. However, the required data accuracy to discriminate between com-peting theoretical models is 1 to 2 percent(1). Smith and Scott (2) have recently used the measured values of diffusion coefficients for Pb-Au in microgravity to validate the theoretical values of the diffusion coefficients derived from molecular dynamics simulations and several Enskog hard sphere models. The microgravity data used was obtained from the liquid diffusion experiments conducted on board the Space Shuttle Endeavour (mission STS-47) and the Space Shuttle Columbia (mission STS-52). Based on the analysis of the results, it was claimed that the measured values of diffusion coefficients were consistent with the theoretical results and that the data fit a linear relationship with a slope slightly greater than predicted by the molecular dynamics simulations. These conclusions, however, contradict the claims made in previous publications (3-5) where it was reported that the microgravity data obtained from the shuttle experiments fit the fluctuation theory (D proportional to T2). A thorough analysis of data will be presented to demonstrate that the widely-reported micro-gravity results obtained from shuttle experiments are not reliable and sufficiantly accurate to discriminate between competing theoretical models. References: 1. J.P. Garandet, G. Mathiak, V. Botton, P. Lehmann and A. Griesche, Int. J. Thermophysics, 25, 249 (2004). 2.P.J. Scott and R.W. Smith, J. Appl. Physics 104, 043706 (2008). 3. R.W. Smith, Microgravity Sci. Technol. XI (2) 78-84 (1998). 4.Smith et al, Ann. N.Y. Acad. Sci. 974:56-67 (2002) (retracted). 5.R.A. Herring et al, J. Jpn. Soc. Microgravity Appl., Vol.16, 234-244 (1999).

An experimental and theoretical investigation into the electronically excited states of para-benzoquinone

NASA Astrophysics Data System (ADS)

Jones, D. B.; Limão-Vieira, P.; Mendes, M.; Jones, N. C.; Hoffmann, S. V.; da Costa, R. F.; Varella, M. T. do N.; Bettega, M. H. F.; Blanco, F.; García, G.; Ingólfsson, O.; Lima, M. A. P.; Brunger, M. J.

2017-05-01

We report on a combination of experimental and theoretical investigations into the structure of electronically excited para-benzoquinone (pBQ). Here synchrotron photoabsorption measurements are reported over the 4.0-10.8 eV range. The higher resolution obtained reveals previously unresolved pBQ spectral features. Time-dependent density functional theory calculations are used to interpret the spectrum and resolve discrepancies relating to the interpretation of the Rydberg progressions. Electron-impact energy loss experiments are also reported. These are combined with elastic electron scattering cross section calculations performed within the framework of the independent atom model-screening corrected additivity rule plus interference (IAM-SCAR + I) method to derive differential cross sections for electronic excitation of key spectral bands. A generalized oscillator strength analysis is also performed, with the obtained results demonstrating that a cohesive and reliable quantum chemical structure and cross section framework has been established. Within this context, we also discuss some issues associated with the development of a minimal orbital basis for the single configuration interaction strategy to be used for our high-level low-energy electron scattering calculations that will be carried out as a subsequent step in this joint experimental and theoretical investigation.

New high-definition thickness data obtained at tropical glaciers: preliminary results from Antisana volcano (Ecuador) using GPR prospection

NASA Astrophysics Data System (ADS)

Zapata, Camilo; Andrade, Daniel; Córdova, Jorge; Maisincho, Luis; Carvajal, Juan; Calispa, Marlon; Villacís, Marcos

2014-05-01

The study of tropical glaciers has been a significant contribution to the understanding of glacier dynamics and climate change. Much of the data and results have been obtained by analyzing plan-view images obtained by air- and space-borne sensors, as well as depth data obtained by diverse methodologies at selected points on the glacier surface. However, the measurement of glacier thicknesses has remained an elusive task in tropical glaciers, often located in rough terrains where the application of geophysical surveys (i.e. seismic surveys) requires logistics sometimes hardly justified by the amount of obtained data. In the case of Ecuador, however, where most glaciers have developed on active volcanoes and represent sources/reservoirs of fresh water, the precise knowledge of such information is fundamental for scientific research but also in order to better assess key aspects for the society. The relatively recent but fast development of the GPR technology has helped to obtain new highdefinition thickness data at Antisana volcano that will be used to: 1) better understand the dynamics and fate of tropical glaciers; 2) better estimate the amount of fresh water stored in the glaciers; 3) better assess the hazards associated with the sudden widespread melting of glaciers during volcanic eruptions. The measurements have been obtained at glaciers 12 and 15 of Antisana volcano, with the help of a commercial GPR equipped with a 25 MHz antenna. A total of 30 transects have been obtained, covering a distance of more than 3 km, from the glacier ablation zone, located at ~ 4600 masl, up to the level of 5200 masl. The preliminary results show a positive correlation between altitude and glacier thickness, with maximum and minimum calculated values reaching up to 80 m, and down to 15 m, respectively. The experience gained at Antisana volcano will be used to prepare a more widespread GPR survey in the glaciers of Cotopaxi volcano, whose implications in terms of volcanic hazards

A new theoretical approach to analyze complex processes in cytoskeleton proteins.

PubMed

Li, Xin; Kolomeisky, Anatoly B

2014-03-20

Cytoskeleton proteins are filament structures that support a large number of important biological processes. These dynamic biopolymers exist in nonequilibrium conditions stimulated by hydrolysis chemical reactions in their monomers. Current theoretical methods provide a comprehensive picture of biochemical and biophysical processes in cytoskeleton proteins. However, the description is only qualitative under biologically relevant conditions because utilized theoretical mean-field models neglect correlations. We develop a new theoretical method to describe dynamic processes in cytoskeleton proteins that takes into account spatial correlations in the chemical composition of these biopolymers. Our approach is based on analysis of probabilities of different clusters of subunits. It allows us to obtain exact analytical expressions for a variety of dynamic properties of cytoskeleton filaments. By comparing theoretical predictions with Monte Carlo computer simulations, it is shown that our method provides a fully quantitative description of complex dynamic phenomena in cytoskeleton proteins under all conditions.

A theoretical analysis of deformation behavior of auxetic plied yarn structure

NASA Astrophysics Data System (ADS)

Zeng, Jifang; Hu, Hong

2018-07-01

This paper presents a theoretical analysis of the auxetic plied yarn (APY) structure formed with two types of single yarns having different diameter and modulus. A model which can be used to predict its deformation behavior under axial extension is developed based on the theoretical analysis. The developed model is first compared with the experimental data obtained in the previous study, and then used to predict the effects of different structural and material parameters on the auxetic behavior of the APY. The calculation results show that the developed model can correctly predict the variation trend of the auxetic behavior of the APY, which first increases and then decrease with the increase of the axial strain. The calculation results also indicate that the auxetic behavior of the APY simultaneously depends on the diameter ratio of the soft yarn and stiff yarn as well as the ratio between the pitch length and stiff yarn diameter. The study provides a way to design and fabricate APYs with the same auxetic behavior by using different soft and stiff yarns as long as these two ratios are kept unchanged.

Experimental and theoretical charge density studies at subatomic resolution.

PubMed

Fischer, A; Tiana, D; Scherer, W; Batke, K; Eickerling, G; Svendsen, H; Bindzus, N; Iversen, B B

2011-11-17

Analysis of accurate experimental and theoretical structure factors of diamond and silicon reveals that the contraction of the core shell due to covalent bond formation causes significant perturbations of the total charge density that cannot be ignored in precise charge density studies. We outline that the nature and origin of core contraction/expansion and core polarization phenomena can be analyzed by experimental studies employing an extended Hansen-Coppens multipolar model. Omission or insufficient treatment of these subatomic charge density phenomena might yield erroneous thermal displacement parameters and high residual densities in multipolar refinements. Our detailed studies therefore suggest that the refinement of contraction/expansion and population parameters of all atomic shells is essential to the precise reconstruction of electron density distributions by a multipolar model. Furthermore, our results imply that also the polarization of the inner shells needs to be adopted, especially in cases where second row or even heavier elements are involved in covalent bonding. These theoretical studies are supported by direct multipolar refinements of X-ray powder diffraction data of diamond obtained from a third-generation synchrotron-radiation source (SPring-8, BL02B2).

Theoretical and observational assessments of flare efficiencies.

PubMed

Leahey, D M; Preston, K; Strosher, M

2001-12-01

Flaring of waste gases is a common practice in the processing of hydrocarbon (HC) materials. It is assumed that flaring achieves complete combustion with relatively innocuous byproducts such as CO2 and H2O. However, flaring is rarely successful in the attainment of complete combustion, because entrainment of air into the region of combusting gases restricts flame sizes to less than optimum values. The resulting flames are too small to dissipate the amount of heat associated with 100% combustion efficiency. Equations were employed to estimate flame lengths, areas, and volumes as functions of flare stack exit velocity, stoichiometric mixing ratio, and wind speed. Heats released as part of the combustion process were then estimated from a knowledge of the flame dimensions together with an assumed flame temperature of 1200 K. Combustion efficiencies were subsequently obtained by taking the ratio of estimated actual heat release values to those associated with 100% complete combustion. Results of the calculations showed that combustion efficiencies decreased rapidly as wind speed increased from 1 to 6 m/sec. As wind speeds increased beyond 6 m/sec, combustion efficiencies tended to level off at values between 10 and 15%. Propane and ethane tend to burn more efficiently than do methane or hydrogen sulfide because of their lower stoichiometric mixing ratios. Results of theoretical predictions were compared to nine values of local combustion efficiencies obtained as part of an observational study into flaring activity conducted by the Alberta Research Council (ARC). All values were obtained during wind speed conditions of less than 4 m/sec. There was generally good agreement between predicted and observed values. The mean and standard deviation of observed combustion efficiencies were 68 +/- 7%. Comparable predicted values were 69 +/- 7%.

Optimal information transfer in enzymatic networks: A field theoretic formulation

NASA Astrophysics Data System (ADS)

Samanta, Himadri S.; Hinczewski, Michael; Thirumalai, D.

2017-07-01

Signaling in enzymatic networks is typically triggered by environmental fluctuations, resulting in a series of stochastic chemical reactions, leading to corruption of the signal by noise. For example, information flow is initiated by binding of extracellular ligands to receptors, which is transmitted through a cascade involving kinase-phosphatase stochastic chemical reactions. For a class of such networks, we develop a general field-theoretic approach to calculate the error in signal transmission as a function of an appropriate control variable. Application of the theory to a simple push-pull network, a module in the kinase-phosphatase cascade, recovers the exact results for error in signal transmission previously obtained using umbral calculus [Hinczewski and Thirumalai, Phys. Rev. X 4, 041017 (2014), 10.1103/PhysRevX.4.041017]. We illustrate the generality of the theory by studying the minimal errors in noise reduction in a reaction cascade with two connected push-pull modules. Such a cascade behaves as an effective three-species network with a pseudointermediate. In this case, optimal information transfer, resulting in the smallest square of the error between the input and output, occurs with a time delay, which is given by the inverse of the decay rate of the pseudointermediate. Surprisingly, in these examples the minimum error computed using simulations that take nonlinearities and discrete nature of molecules into account coincides with the predictions of a linear theory. In contrast, there are substantial deviations between simulations and predictions of the linear theory in error in signal propagation in an enzymatic push-pull network for a certain range of parameters. Inclusion of second-order perturbative corrections shows that differences between simulations and theoretical predictions are minimized. Our study establishes that a field theoretic formulation of stochastic biological signaling offers a systematic way to understand error propagation in

Theoretical and experimental studies of polarization fluctuations over atmospheric turbulent channels for wireless optical communication systems.

PubMed

Zhang, Jiankun; Ding, Shengli; Zhai, Huili; Dang, Anhong

2014-12-29

In wireless optical communications (WOC), polarization multiplexing systems and coherent polarization systems have excellent performance and wide applications, while its state of polarization affected by atmospheric turbulence is not clearly understood. This paper focuses on the polarization fluctuations caused by atmospheric turbulence in a WOC link. Firstly, the relationship between the polarization fluctuations and the index of refraction structure parameter is introduced and the distribution of received polarization angle is obtained through theoretical derivations. Then, turbulent conditions are adjusted and measured elaborately in a wide range of scintillation indexes (SI). As a result, the root-mean-square (RMS) variation and probability distribution function (PDF) of polarization angle conforms closely to that of theoretical model.

Geodetic results from ISAGEX data. [for obtaining center of mass coordinates for geodetic camera sites

NASA Technical Reports Server (NTRS)

Marsh, J. G.; Douglas, B. C.; Walls, D. M.

1974-01-01

Laser and camera data taken during the International Satellite Geodesy Experiment (ISAGEX) were used in dynamical solutions to obtain center-of-mass coordinates for the Astro-Soviet camera sites at Helwan, Egypt, and Oulan Bator, Mongolia, as well as the East European camera sites at Potsdam, German Democratic Republic, and Ondrejov, Czechoslovakia. The results are accurate to about 20m in each coordinate. The orbit of PEOLE (i=15) was also determined from ISAGEX data. Mean Kepler elements suitable for geodynamic investigations are presented.

Benchmark results and theoretical treatments for valence-to-core x-ray emission spectroscopy in transition metal compounds

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

Mortensen, D. R.; Seidler, G. T.; Kas, Joshua J.

We report measurement of the valence-to-core (VTC) region of the K-shell x-ray emission spectra from several Zn and Fe inorganic compounds, and their critical comparison with several existing theoretical treatments. We find generally good agreement between the respective theories and experiment, and in particular find an important admixture of dipole and quadrupole character for Zn materials that is much weaker in Fe-based systems. These results on materials whose simple crystal structures should not, a prior, pose deep challenges to theory, will prove useful in guiding the further development of DFT and time-dependent DFT methods for VTC-XES predictions and their comparisonmore » to experiment.« less

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.

Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

NASA Astrophysics Data System (ADS)

Benlamari, S.; Bendjeddou, H.; Boulechfar, R.; Amara Korba, S.; Meradji, H.; Ahmed, R.; Ghemid, S.; Khenata, R.; Omran, S. Bin

2018-03-01

A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH3 is presented. This study is carried out via first-principles full potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) method designed within the density functional theory (DFT). To treat the exchange–correlation energy/potential for the total energy calculations, the local density approximation (LDA) of Perdew–Wang (PW) and the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) are used. The three independent elastic constants (C 11, C 12, and C 44) are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant (a 0), bulk modulus (B 0), and its pressure derivative ({B}0^{\\prime }) are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.

Main results and experience obtained on Mir space station and experiment program for Russian segment of ISS.

PubMed

Utkin, V F; Lukjashchenko, V I; Borisov, V V; Suvorov, V V; Tsymbalyuk, M M

2003-07-01

This article presents main scientific and practical results obtained in course of scientific and applied research and experiments on Mir space station. Based on Mir experience, processes of research program formation for the Russian Segment of the ISS are briefly described. The major trends of activities planned in the frames of these programs as well as preliminary results of increment research programs implementation in the ISS' first missions are also presented. c2003 Elsevier Science Ltd. All rights reserved.

An experimental and theoretical study of reaction mechanisms between nitriles and hydroxylamine.

PubMed

Vörös, Attila; Mucsi, Zoltán; Baán, Zoltán; Timári, Géza; Hermecz, István; Mizsey, Péter; Finta, Zoltán

2014-10-28

The industrially relevant reaction between nitriles and hydroxylamine yielding amidoximes was studied in different molecular solvents and in ionic liquids. In industry, this procedure is carried out on the ton scale in alcohol solutions and the above transformation produces a significant amount of unexpected amide by-product, depending on the nature of the nitrile, which can cause further analytical and purification issues. Although there were earlier attempts to propose mechanisms for this transformation, the real reaction pathway is still under discussion. A new detailed reaction mechanistic explanation, based on theoretical and experimental proof, is given to augment the former mechanisms, which allowed us to find a more efficient, side-product free procedure. Interpreting the theoretical results obtained, it was shown that the application of specific imidazolium, phosphonium and quaternary ammonium based ionic liquids could decrease simultaneously the reaction time while eliminating the amide side-product, leading to the targeted product selectively. This robust and economic procedure now affords a fast, selective amide free synthesis of amidoximes.

On the Correct Analysis of the Foundations of Theoretical Physics

NASA Astrophysics Data System (ADS)

Kalanov, Temur Z.

2007-04-01

The problem of truth in science -- the most urgent problem of our time -- is discussed. The correct theoretical analysis of the foundations of theoretical physics is proposed. The principle of the unity of formal logic and rational dialectics is a methodological basis of the analysis. The main result is as follows: the generally accepted foundations of theoretical physics (i.e. Newtonian mechanics, Maxwell electrodynamics, thermodynamics, statistical physics and physical kinetics, the theory of relativity, quantum mechanics) contain the set of logical errors. These errors are explained by existence of the global cause: the errors are a collateral and inevitable result of the inductive way of cognition of the Nature, i.e. result of movement from formation of separate concepts to formation of the system of concepts. Consequently, theoretical physics enters the greatest crisis. It means that physics as a science of phenomenon leaves the progress stage for a science of essence (information). Acknowledgment: The books ``Surprises in Theoretical Physics'' (1979) and ``More Surprises in Theoretical Physics'' (1991) by Sir Rudolf Peierls stimulated my 25-year work.

25 CFR 162.539 - Must I obtain a WEEL before obtaining a WSR lease?

Code of Federal Regulations, 2014 CFR

2014-04-01

... AND PERMITS Wind and Solar Resource Leases Wsr Leases § 162.539 Must I obtain a WEEL before obtaining... direct result of energy resource information gathered from a WEEL activity, obtaining a WEEL is not a...

25 CFR 162.539 - Must I obtain a WEEL before obtaining a WSR lease?

Code of Federal Regulations, 2013 CFR

2013-04-01

... AND PERMITS Wind and Solar Resource Leases Wsr Leases § 162.539 Must I obtain a WEEL before obtaining... direct result of energy resource information gathered from a WEEL activity, obtaining a WEEL is not a...

Theoretical studies of the physics of the solar atmosphere

NASA Technical Reports Server (NTRS)

Hollweg, Joseph V.

1992-01-01

Significant advances in our theoretical basis for understanding several physical processes related to dynamical phenomena on the sun were achieved. We have advanced a new model for spicules and fibrils. We have provided a simple physical view of resonance absorption of MHD surface waves; this allowed an approximate mathematical procedure for obtaining a wealth of new analytical results which we applied to coronal heating and p-mode absorption at magnetic regions. We provided the first comprehensive models for the heating and acceleration of the transition region, corona, and solar wind. We provided a new view of viscosity under coronal conditions. We provided new insights into Alfven wave propagation in the solar atmosphere. And recently we have begun work in a new direction: parametric instabilities of Alfven waves.

Theoretical study of reactive and nonreactive turbulent coaxial jets

NASA Technical Reports Server (NTRS)

Gupta, R. N.; Wakelyn, N. T.

1976-01-01

The hydrodynamic properties and the reaction kinetics of axisymmetric coaxial turbulent jets having steady mean quantities are investigated. From the analysis, limited to free turbulent boundary layer mixing of such jets, it is found that the two-equation model of turbulence is adequate for most nonreactive flows. For the reactive flows, where an allowance must be made for second order correlations of concentration fluctuations in the finite rate chemistry for initially inhomogeneous mixture, an equation similar to the concentration fluctuation equation of a related model is suggested. For diffusion limited reactions, the eddy breakup model based on concentration fluctuations is found satisfactory and simple to use. The theoretical results obtained from these various models are compared with some of the available experimental data.

Microstructure investigation of 13Cr-2Mo ODS steel components obtained by high voltage electric discharge compaction technique

DOE PAGES

Bogachev, Igor; Yudin, Artem; Grigoryev, Evgeniy; ...

2015-11-02

Refractory oxide dispersion strengthened 13Cr-2Mo steel powder was successfully consolidated to near theoretical density using high voltage electric discharge compaction. Cylindrical samples with relative density from 90% to 97% and dimensions of 10 mm in diameter and 10–15 mm in height were obtained. Consolidation conditions such as pressure and voltage were varied in some ranges to determine the optimal compaction regime. Three different concentrations of yttria were used to identify its effect on the properties of the samples. It is shown that the utilized ultra-rapid consolidation process in combination with high transmitted energy allows obtaining high density compacts, retaining themore » initial structure with minimal grain growth. The experimental results indicate some heterogeneity of the structure which may occur in the external layers of the tested samples due to various thermal and electromagnetic in-processing effects. As a result, the choice of the optimal parameters of the consolidation enables obtaining samples of acceptable quality.« less

An experimental and theoretical core-level study of tautomerism in guanine.

PubMed

Plekan, Oksana; Feyer, Vitaliy; Richter, Robert; Coreno, Marcello; Vall-Llosera, Gemma; Prince, Kevin C; Trofimov, Alexander B; Zaytseva, Irina L; Moskovskaya, Tatyana E; Gromov, Evgeniy V; Schirmer, Jochen

2009-08-20

The core level photoemission and near edge X-ray photoabsorption spectra of guanine in the gas phase have been measured and the results interpreted with the aid of high level ab initio calculations. Tautomers are clearly identified spectroscopically, and their relative free energies and Boltzmann populations at the temperature of the experiment (600 K) have been calculated and compared with the experimental results and with previous calculations. We obtain good agreement between experiment and the Boltzmann weighted theoretical photoemission spectra, which allows a quantitative determination of the ratio of oxo to hydroxy tautomer populations. For the photoabsorption spectra, good agreement is found for the C 1s and O 1s spectra but only fair agreement for the N 1s edge.

Experimental and theoretical study of the absorption properties of thiolated diamondoids

NASA Astrophysics Data System (ADS)

Landt, Lasse; Bostedt, Christoph; Wolter, David; Möller, Thomas; Dahl, Jeremy E. P.; Carlson, Robert M. K.; Tkachenko, Boryslav A.; Fokin, Andrey A.; Schreiner, Peter R.; Kulesza, Alexander; Mitrić, Roland; Bonačić-Koutecký, Vlasta

2010-04-01

Nanoscale hybrid systems are a new class of molecular aggregates that offer numerous new possibilities in materials design. Diamondoid thiols are promising nanoscale building blocks for such hybrid systems. They allow the incorporation of functional groups and the investigation of their effects on the unique materials' properties of diamondoids. Here we combine experimental data with ab initio theory to explore the optical properties of diamondoid thiols and their dependence on size and shape. Agreement between theoretically and experimentally obtained absorption spectra allows the identification of the nature of the optical transitions that are responsible for some photophysical and photochemical processes. We show that the optical properties of diamondoid thiols in the deep UV regime depend on the functionalization site but are largely size independent. Our findings provide an explanation for the disappearance of diamondoid UV photoluminescence upon thiolation for smaller diamondoids. However, our theoretical results indicate that for larger diamondoid thiols beyond the critical size of six diamondoid cages the lowest energy transitions are characterized by diamondoidlike states suggesting that UV luminescence may be regained.

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.

Theoretical study of liquid droplet dispersion in a venturi scrubber.

PubMed

Fathikalajahi, J; Talaie, M R; Taheri, M

1995-03-01

The droplet concentration distribution in an atomizing scrubber was calculated based on droplet eddy diffusion by a three-dimensional dispersion model. This model is also capable of predicting the liquid flowing on the wall. The theoretical distribution of droplet concentration agrees well with experimental data given by Viswanathan et al. for droplet concentration distribution in a venturi-type scrubber. The results obtained by the model show a non-uniform distribution of drops over the cross section of the scrubber, as noted by the experimental data. While the maximum of droplet concentration distribution may depend on many operating parameters of the scrubber, the results of this study show that the highest uniformity of drop distribution will be reached when penetration length is approximately equal to one-fourth of the depth of the scrubber. The results of this study can be applied to evaluate the removal efficiency of a venturi scrubber.

Jones matrix formulation of a Porro prism laser resonator with waveplates: theoretical and experimental analysis

NASA Astrophysics Data System (ADS)

Agrawal, L.; Bhardwaj, A.; Pal, S.; Kumar, A.

2007-11-01

This article presents the results of a detailed theoretical and experimental analysis carried out on a folded Z-shaped polarization coupled, electro-optically Q-switched laser resonator with Porro prisms and waveplates. The advantages of adding waveplates in a Porro prism resonator have been explored for creating high loss condition prior to Q-switching and obtaining variable reflectivity with fixed orientation of Porro prism. Generalized expressions have been derived in terms of azimuth angles and phase shifts introduced by the polarizing elements. These expressions corroborate with known reported results under appropriate substitutions. A specific case of a crossed Porro prism diode-pumped Nd:YAG laser has been theoretically and experimentally investigated. In the feedback arm, a 0.57λ waveplate oriented at 135° completely compensates the phase shift of a fused silica Porro prism and provides better tolerances than a BK-7 prism/0.60λ waveplate combination to stop prelasing. The fused silica prism/0.57λ combination with waveplate at 112° acts like a 100% mirror and was utilized for optimization of free running performance. The effective reflectivity was determined for various orientations of the quarter waveplate in the gain arm to numerically estimate the Q-switched laser pulse parameters through rate equation analysis. Experimental results match well with the theoretical analysis.

Mixed-venous oxygen tension by nitrogen rebreathing - A critical, theoretical analysis.

NASA Technical Reports Server (NTRS)

Kelman, G. R.

1972-01-01

There is dispute about the validity of the nitrogen rebreathing technique for determination of mixed-venous oxygen tension. This theoretical analysis examines the circumstances under which the technique is likely to be applicable. When the plateau method is used the probable error in mixed-venous oxygen tension is plus or minus 2.5 mm Hg at rest, and of the order of plus or minus 1 mm Hg during exercise. Provided, that the rebreathing bag size is reasonably chosen, Denison's (1967) extrapolation technique gives results at least as accurate as those obtained by the plateau method. At rest, however, extrapolation should be to 30 rather than to 20 sec.

Theoretical study of hull-rotor aerodynamic interference on semibuoyant vehicles

NASA Technical Reports Server (NTRS)

Spangler, S. B.; Smith, C. A.; Mendenhall, M. R.

1977-01-01

Theoretical methods are being developed to predict the mutual interference between rotor wakes and the hull for semibuoyant vehicles. The objective of the investigation is to predict the pressure distribution and overall loads on the hull in the presence of rotors whose locations, tilt angles, and disk loading are arbitrarily specified. The methods involve development of potential flow models for the hull alone in a nonuniform onset flow, a rotor wake which has the proper features to predict induced flow outside the wake, and a wake centerline specification technique which accounts for the reactions of the wake to a nonuniform crossflow. The flow models are used in sequence to solve for the mutual influence of the hull and rotor(s) on each other and the resulting loads. A flow separation model is included to estimate the influence of separation on hull loads at high sideslip angles. Only limited results have been obtained to date. These were obtained on a configuration which was tested in the Ames Research Center 7- by 10-Foot Low Speed Tunnel under Goodyear Aircraft Corporation sponsorship and indicate the nature of the interference pressure distribution on a configuration in hover.

Theoretical and Empirical Analysis of a Spatial EA Parallel Boosting Algorithm.

PubMed

Kamath, Uday; Domeniconi, Carlotta; De Jong, Kenneth

2018-01-01

Many real-world problems involve massive amounts of data. Under these circumstances learning algorithms often become prohibitively expensive, making scalability a pressing issue to be addressed. A common approach is to perform sampling to reduce the size of the dataset and enable efficient learning. Alternatively, one customizes learning algorithms to achieve scalability. In either case, the key challenge is to obtain algorithmic efficiency without compromising the quality of the results. In this article we discuss a meta-learning algorithm (PSBML) that combines concepts from spatially structured evolutionary algorithms (SSEAs) with concepts from ensemble and boosting methodologies to achieve the desired scalability property. We present both theoretical and empirical analyses which show that PSBML preserves a critical property of boosting, specifically, convergence to a distribution centered around the margin. We then present additional empirical analyses showing that this meta-level algorithm provides a general and effective framework that can be used in combination with a variety of learning classifiers. We perform extensive experiments to investigate the trade-off achieved between scalability and accuracy, and robustness to noise, on both synthetic and real-world data. These empirical results corroborate our theoretical analysis, and demonstrate the potential of PSBML in achieving scalability without sacrificing accuracy.

Flight loads measurements obtained from calibrated strain-gage bridges mounted externally on the skin of a low-aspect-ratio wing

NASA Technical Reports Server (NTRS)

Eckstrom, C. V.

1976-01-01

Flight-test measurements of wingloads (shear, bending moment, and torque) were obtained by means of strain-gage bridges mounted on the exterior surface of a low-aspect-ratio, thin, swept wing which had a structural skin, full-depth honeycomb core, sandwich construction. Details concerning the strain-gage bridges, the calibration procedures used, and the flight-test results are presented along with some pressure measurements and theoretical calculations for comparison purposes.

Theoretical analysis for the optical deformation of emulsion droplets.

PubMed

Tapp, David; Taylor, Jonathan M; Lubansky, Alex S; Bain, Colin D; Chakrabarti, Buddhapriya

2014-02-24

We propose a theoretical framework to predict the three-dimensional shapes of optically deformed micron-sized emulsion droplets with ultra-low interfacial tension. The resulting shape and size of the droplet arises out of a balance between the interfacial tension and optical forces. Using an approximation of the laser field as a Gaussian beam, working within the Rayleigh-Gans regime and assuming isotropic surface energy at the oil-water interface, we numerically solve the resulting shape equations to elucidate the three-dimensional droplet geometry. We obtain a plethora of shapes as a function of the number of optical tweezers, their laser powers and positions, surface tension, initial droplet size and geometry. Experimentally, two-dimensional droplet silhouettes have been imaged from above, but their full side-on view has not been observed and reported for current optical configurations. This experimental limitation points to ambiguity in differentiating between droplets having the same two-dimensional projection but with disparate three-dimensional shapes. Our model elucidates and quantifies this difference for the first time. We also provide a dimensionless number that indicates the shape transformation (ellipsoidal to dumbbell) at a value ≈ 1.0, obtained by balancing interfacial tension and laser forces, substantiated using a data collapse.

Effect of windowing on lithosphere elastic thickness estimates obtained via the coherence method: Results from northern South America

NASA Astrophysics Data System (ADS)

Ojeda, GermáN. Y.; Whitman, Dean

2002-11-01

The effective elastic thickness (Te) of the lithosphere is a parameter that describes the flexural strength of a plate. A method routinely used to quantify this parameter is to calculate the coherence between the two-dimensional gravity and topography spectra. Prior to spectra calculation, data grids must be "windowed" in order to avoid edge effects. We investigated the sensitivity of Te estimates obtained via the coherence method to mirroring, Hanning and multitaper windowing techniques on synthetic data as well as on data from northern South America. These analyses suggest that the choice of windowing technique plays an important role in Te estimates and may result in discrepancies of several kilometers depending on the selected windowing method. Te results from mirrored grids tend to be greater than those from Hanning smoothed or multitapered grids. Results obtained from mirrored grids are likely to be over-estimates. This effect may be due to artificial long wavelengths introduced into the data at the time of mirroring. Coherence estimates obtained from three subareas in northern South America indicate that the average effective elastic thickness is in the range of 29-30 km, according to Hanning and multitaper windowed data. Lateral variations across the study area could not be unequivocally determined from this study. We suggest that the resolution of the coherence method does not permit evaluation of small (i.e., ˜5 km), local Te variations. However, the efficiency and robustness of the coherence method in rendering continent-scale estimates of elastic thickness has been confirmed.

Theoretical effects of substituting butter with margarine on risk of cardiovascular disease

PubMed Central

Liu, Qing; Rossouw, Jacques E.; Roberts, Mary B.; Liu, Simin; Johnson, Karen C.; Shikany, James M.; Manson, JoAnn E.; Tinker, Lesley F.; Eaton, Charles B.

2017-01-01

Background Several recent papers have called into question the deleterious effects of high animal fat diets due to mixed results from epidemiologic studies and the lack of clinical trial evidence in meta-analyses of dietary intervention trials. We were interested in examining the theoretical effects of substituting plant-based fats from different types of margarine for animal based fat from butter on the risk of atherosclerosis-related cardiovascular disease (CVD). Methods We prospectively studied 71,410 women, aged 50–79 years, and evaluated their risk for clinical myocardial infarction (MI), total coronary heart disease (CHD), ischemic stroke and atherosclerosis-related CVD with an average of 13.2 years of follow-up. Butter and margarine intakes were obtained at baseline and Year 3 by means of a validated food frequency questionnaire. Cox proportional hazards regression using a cumulative average diet method was used to estimate the theoretical effect of substituting 1 teaspoon/day of three types of margarine for the same amount of butter. Results Substituting butter or stick margarine with tub margarine was associated with lower risk of MI (HRs=0.95 and 0.91). Subgroup analyses, which evaluated these substitutions among participants with a single source of spreadable fat, showed stronger associations for MI (HRs=0.92 and 0.87). Outcomes of total CHD, ischemic stroke, and atherosclerosis-related CVD showed wide confidence intervals but the same trends as the MI results. Conclusions This theoretical dietary substitution analysis suggests that substituting butter and stick margarine with tub margarine when spreadable fats are eaten may be associated with reduced risk of myocardial infarction. PMID:27648593

An Update on Phased Array Results Obtained on the GE Counter-Rotating Open Rotor Model

NASA Technical Reports Server (NTRS)

Podboy, Gary; Horvath, Csaba; Envia, Edmane

2013-01-01

Beamform maps have been generated from 1) simulated data generated by the LINPROP code and 2) actual experimental phased array data obtained on the GE Counter-rotating open rotor model. The beamform maps show that many of the tones in the experimental data come from their corresponding Mach radius. If the phased array points to the Mach radius associated with a tone then it is likely that the tone is a result of the loading and thickness noise on the blades. In this case, the phased array correctly points to where the noise is coming from and indicates the axial location of the loudest source in the image but not necessarily the correct vertical location. If the phased array does not point to the Mach radius associated with a tone then some mechanism other than loading and thickness noise may control the amplitude of the tone. In this case, the phased array may or may not point to the actual source. If the source is not rotating it is likely that the phased array points to the source. If the source is rotating it is likely that the phased array indicates the axial location of the loudest source but not necessarily the correct vertical location. These results indicate that you have to be careful in how you interpret phased array data obtained on an open rotor since they may show the tones coming from a location other than the source location. With a subsonic tip speed open rotor the tones can come form locations outboard of the blade tips. This has implications regarding noise shielding.

A comparative study of a theoretical neural net model with MEG data from epileptic patients and normal individuals.

PubMed

Kotini, A; Anninos, P; Anastasiadis, A N; Tamiolakis, D

2005-09-07

The aim of this study was to compare a theoretical neural net model with MEG data from epileptic patients and normal individuals. Our experimental study population included 10 epilepsy sufferers and 10 healthy subjects. The recordings were obtained with a one-channel biomagnetometer SQUID in a magnetically shielded room. Using the method of x2-fitting it was found that the MEG amplitudes in epileptic patients and normal subjects had Poisson and Gauss distributions respectively. The Poisson connectivity derived from the theoretical neural model represents the state of epilepsy, whereas the Gauss connectivity represents normal behavior. The MEG data obtained from epileptic areas had higher amplitudes than the MEG from normal regions and were comparable with the theoretical magnetic fields from Poisson and Gauss distributions. Furthermore, the magnetic field derived from the theoretical model had amplitudes in the same order as the recorded MEG from the 20 participants. The approximation of the theoretical neural net model with real MEG data provides information about the structure of the brain function in epileptic and normal states encouraging further studies to be conducted.

Tapered fiber optic applicator for laser ablation: Theoretical and experimental assessment of thermal effects on ex vivo model.

PubMed

Saccomandi, P; Di Matteo, F M; Schena, E; Quero, G; Massaroni, C; Giurazza, F; Costamagna, G; Silvestri, S

2017-07-01

Laser Ablation (LA) is a minimally invasive technique for tumor removal. The laser light is guided into the target tissue by a fiber optic applicator; thus the physical features of the applicator tip strongly influence size and shape of the tissue lesion. This study aims to verify the geometry of the lesion achieved by a tapered-tip applicator, and to investigate the percentage of thermally damaged cells induced by the tapered-tip fiber optic applicator. A theoretical model was implemented to simulate: i) the distribution of laser light fluence rate in the tissue through Monte Carlo method, ii) the induced temperature distribution, by means of the Bio Heat Equation, iii) the tissue injury, by Arrhenius integral. The results obtained by the implementation of the theoretical model were experimentally assessed. Ex vivo porcine liver underwent LA with tapered-tip applicator, at different laser settings (laser power of 1 W and 1.7 W, deposited energy equal to 330 J and 500 J, respectively). Almost spherical volume lesions were produced. The thermal damage was assessed by measuring the diameter of the circular-shaped lesion. The comparison between experimental results and theoretical prediction shows that the thermal damage discriminated by visual inspection always corresponds to a percentage of damaged cells of 96%. A tapered-tip applicator allows obtaining localized and reproducible damage close to spherical shape, whose diameter is related to the laser settings, and the simple theoretical model described is suitable to predict the effects, in terms of thermal damage, on ex vivo liver. Further trials should be addressed to adapt the model also on in vivo tissue, aiming to develop a tool useful to support the physician in clinical application of LA.

Synthesis and characterization of a series of isoniazid hydrazones. Spectroscopic and theoretical study

NASA Astrophysics Data System (ADS)

Ferraresi-Curotto, Verónica; Echeverría, Gustavo A.; Piro, Oscar E.; Pis-Diez, Reinaldo; González-Baró, Ana C.

2017-04-01

A family of hydrazones of isoniazid and a group of hydroxybenzalaldehydes (vanillin, 5-bromovanillin, 5-chlorosalicylaldehyde and 5-bromosalicylaldehyde) were obtained and fully characterized. The results, including theoretical data, are comparatively analyzed along with the already reported hydrazone of o-vanillin. The crystal structures of three compounds were determined. The hydrazones obtained from halogenated aldehydes are isomorphic and chiral to each other. Structures are further stabilized by (pyr)NH+⋯Cl- and OwH⋯Cl- bonds. The vanillin hydrazone shows a conformer that differs from the previously reported. Neighboring molecules are linked to each other through OH⋯N(pyr) bonds, giving rise to a nearly planar polymeric structure. The conformational space was searched and geometries were optimized both in the gas phase and including solvent effects by DFT. Results are extended to describe the 5-bromovanillin hydrazone. FTIR, NMR and electronic spectra were measured and assigned with the help of computational calculations.

Lateral Load Capacity of Piles: A Comparative Study Between Indian Standards and Theoretical Approach

NASA Astrophysics Data System (ADS)

Jayasree, P. K.; Arun, K. V.; Oormila, R.; Sreelakshmi, H.

2018-05-01

As per Indian Standards, laterally loaded piles are usually analysed using the method adopted by IS 2911-2010 (Part 1/Section 2). But the practising engineers are of the opinion that the IS method is very conservative in design. This work aims at determining the extent to which the conventional IS design approach is conservative. This is done through a comparative study between IS approach and the theoretical model based on Vesic's equation. Bore log details for six different bridges were collected from the Kerala Public Works Department. Cast in situ fixed head piles embedded in three soil conditions both end bearing as well as friction piles were considered and analyzed separately. Piles were also modelled in STAAD.Pro software based on IS approach and the results were validated using Matlock and Reese (In Proceedings of fifth international conference on soil mechanics and foundation engineering, 1961) equation. The results were presented as the percentage variation in values of bending moment and deflection obtained by different methods. The results obtained from the mathematical model based on Vesic's equation and that obtained as per the IS approach were compared and the IS method was found to be uneconomical and conservative.

Anatomy of the Higgs fits: A first guide to statistical treatments of the theoretical uncertainties

NASA Astrophysics Data System (ADS)

Fichet, Sylvain; Moreau, Grégory

2016-04-01

The studies of the Higgs boson couplings based on the recent and upcoming LHC data open up a new window on physics beyond the Standard Model. In this paper, we propose a statistical guide to the consistent treatment of the theoretical uncertainties entering the Higgs rate fits. Both the Bayesian and frequentist approaches are systematically analysed in a unified formalism. We present analytical expressions for the marginal likelihoods, useful to implement simultaneously the experimental and theoretical uncertainties. We review the various origins of the theoretical errors (QCD, EFT, PDF, production mode contamination…). All these individual uncertainties are thoroughly combined with the help of moment-based considerations. The theoretical correlations among Higgs detection channels appear to affect the location and size of the best-fit regions in the space of Higgs couplings. We discuss the recurrent question of the shape of the prior distributions for the individual theoretical errors and find that a nearly Gaussian prior arises from the error combinations. We also develop the bias approach, which is an alternative to marginalisation providing more conservative results. The statistical framework to apply the bias principle is introduced and two realisations of the bias are proposed. Finally, depending on the statistical treatment, the Standard Model prediction for the Higgs signal strengths is found to lie within either the 68% or 95% confidence level region obtained from the latest analyses of the 7 and 8 TeV LHC datasets.

A quantum algorithm for obtaining the lowest eigenstate of a Hamiltonian assisted with an ancillary qubit system

NASA Astrophysics Data System (ADS)

Bang, Jeongho; Lee, Seung-Woo; Lee, Chang-Woo; Jeong, Hyunseok

2015-01-01

We propose a quantum algorithm to obtain the lowest eigenstate of any Hamiltonian simulated by a quantum computer. The proposed algorithm begins with an arbitrary initial state of the simulated system. A finite series of transforms is iteratively applied to the initial state assisted with an ancillary qubit. The fraction of the lowest eigenstate in the initial state is then amplified up to 1. We prove that our algorithm can faithfully work for any arbitrary Hamiltonian in the theoretical analysis. Numerical analyses are also carried out. We firstly provide a numerical proof-of-principle demonstration with a simple Hamiltonian in order to compare our scheme with the so-called "Demon-like algorithmic cooling (DLAC)", recently proposed in Xu (Nat Photonics 8:113, 2014). The result shows a good agreement with our theoretical analysis, exhibiting the comparable behavior to the best `cooling' with the DLAC method. We then consider a random Hamiltonian model for further analysis of our algorithm. By numerical simulations, we show that the total number of iterations is proportional to , where is the difference between the two lowest eigenvalues and is an error defined as the probability that the finally obtained system state is in an unexpected (i.e., not the lowest) eigenstate.

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.

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

Theoretical Effects of Substituting Butter with Margarine on Risk of Cardiovascular Disease.

PubMed

Liu, Qing; Rossouw, Jacques E; Roberts, Mary B; Liu, Simin; Johnson, Karen C; Shikany, James M; Manson, JoAnn E; Tinker, Lesley F; Eaton, Charles B

2017-01-01

Several recent articles have called into question the deleterious effects of high animal fat diets due to mixed results from epidemiologic studies and the lack of clinical trial evidence in meta-analyses of dietary intervention trials. We were interested in examining the theoretical effects of substituting plant-based fats from different types of margarine for animal-based fat from butter on the risk of atherosclerosis-related cardiovascular disease (CVD). We prospectively studied 71,410 women, aged 50-79 years, and evaluated their risk for clinical myocardial infarction (MI), total coronary heart disease (CHD), ischemic stroke, and atherosclerosis-related CVD with an average of 13.2 years of follow-up. Butter and margarine intakes were obtained at baseline and year 3 by means of a validated food frequency questionnaire. Cox proportional hazards regression using a cumulative average diet method was used to estimate the theoretical effect of substituting 1 teaspoon/day of three types of margarine for the same amount of butter. Substituting butter or stick margarine with tub margarine was associated with lower risk of MI (HRs = 0.95 and 0.91). Subgroup analyses, which evaluated these substitutions among participants with a single source of spreadable fat, showed stronger associations for MI (HRs = 0.92 and 0.87). Outcomes of total CHD, ischemic stroke, and atherosclerosis-related CVD showed wide confidence intervals but the same trends as the MI results. This theoretical dietary substitution analysis suggests that substituting butter and stick margarine with tub margarine when spreadable fats are eaten may be associated with reduced risk of myocardial infarction.

Analysis of the Underlying Cognitive Activity in the Resolution of a Task on Derivability of the Absolute-Value Function: Two Theoretical Perspectives

ERIC Educational Resources Information Center

Pino-Fan, Luis R.; Guzmán, Ismenia; Font, Vicenç; Duval, Raymond

2017-01-01

This paper presents a study of networking of theories between the theory of registers of semiotic representation (TRSR) and the onto-semiotic approach of mathematical cognition and instruction (OSA). The results obtained show complementarities between these two theoretical perspectives, which might allow more detailed analysis of the students'…

Aeroelasticity in Turbomachines. Comparison of Theoretical and Experimental Cascade Results.

DTIC Science & Technology

1986-01-01

Y~x)csn1#(x)) It should be noted here that, in computing the blade surface pressure distribution, only components, and not amplitudes or phase angles...oscillation, done on the system is obtained by computing -i ChV+Cc+rhU+c_,Vh (12) Expressed in this way, the aerodynamic work coefficients c., cVh, cva...predictions), so the aerodynamic damping coefficient can easily be computed and plotted. This information is useful to the turbomachine designer for

Information theoretic quantification of diagnostic uncertainty.

PubMed

Westover, M Brandon; Eiseman, Nathaniel A; Cash, Sydney S; Bianchi, Matt T

2012-01-01

Diagnostic test interpretation remains a challenge in clinical practice. Most physicians receive training in the use of Bayes' rule, which specifies how the sensitivity and specificity of a test for a given disease combine with the pre-test probability to quantify the change in disease probability incurred by a new test result. However, multiple studies demonstrate physicians' deficiencies in probabilistic reasoning, especially with unexpected test results. Information theory, a branch of probability theory dealing explicitly with the quantification of uncertainty, has been proposed as an alternative framework for diagnostic test interpretation, but is even less familiar to physicians. We have previously addressed one key challenge in the practical application of Bayes theorem: the handling of uncertainty in the critical first step of estimating the pre-test probability of disease. This essay aims to present the essential concepts of information theory to physicians in an accessible manner, and to extend previous work regarding uncertainty in pre-test probability estimation by placing this type of uncertainty within a principled information theoretic framework. We address several obstacles hindering physicians' application of information theoretic concepts to diagnostic test interpretation. These include issues of terminology (mathematical meanings of certain information theoretic terms differ from clinical or common parlance) as well as the underlying mathematical assumptions. Finally, we illustrate how, in information theoretic terms, one can understand the effect on diagnostic uncertainty of considering ranges instead of simple point estimates of pre-test probability.

Theoretical and experimental investigations on high peak power Q-switched Nd:YAG laser at 1112 nm

NASA Astrophysics Data System (ADS)

He, Miao; Yang, Feng; Wang, Zhi-Chao; Gao, Hong-Wei; Yuan, Lei; Li, Chen-Long; Zong, Nan; Shen, Yu; Bo, Yong; Peng, Qin-Jun; Cui, Da-Fu; Xu, Zu-Yan

2018-07-01

We report on the experimental measurement and theoretical analysis on a Q-switched high peak power laser diode (LD) side-pumped 1112 nm Nd:YAG laser by means of special mirrors coating design in cavity. In theory, a numerical model, based on four-wavelength rate equations, is performed to analyze the competition process of different gain lines and the output characteristics of the Q-switched Nd:YAG laser. In the experiment, a maximum output power of 25.2 W with beam quality factor M2 of 1.46 is obtained at the pulse repetition rate of 2 kHz and 210 ns of pulse width, corresponding to a pulse energy and peak power of 12.6 mJ and 60 kW, respectively. The experimental data agree well with the theoretical simulation results.

Theoretical investigation of metal magnetic memory testing technique for detection of magnetic flux leakage signals from buried defect

NASA Astrophysics Data System (ADS)

Xu, Kunshan; Qiu, Xingqi; Tian, Xiaoshuai

2018-01-01

The metal magnetic memory testing (MMMT) technique has been extensively applied in various fields because of its unique advantages of easy operation, low cost and high efficiency. However, very limited theoretical research has been conducted on application of MMMT to buried defects. To promote study in this area, the equivalent magnetic charge method is employed to establish a self-magnetic flux leakage (SMFL) model of a buried defect. Theoretical results based on the established model successfully capture basic characteristics of the SMFL signals of buried defects, as confirmed via experiment. In particular, the newly developed model can calculate the buried depth of a defect based on the SMFL signals obtained via testing. The results show that the new model can successfully assess the characteristics of buried defects, which is valuable in the application of MMMT in non-destructive testing.

Theoretical assessment of the maximum obtainable power in wireless power transfer constrained by human body exposure limits in a typical room scenario.

PubMed

Chen, Xi Lin; De Santis, Valerio; Umenei, Aghuinyue Esai

2014-07-07

In this study, the maximum received power obtainable through wireless power transfer (WPT) by a small receiver (Rx) coil from a relatively large transmitter (Tx) coil is numerically estimated in the frequency range from 100 kHz to 10 MHz based on human body exposure limits. Analytical calculations were first conducted to determine the worst-case coupling between a homogeneous cylindrical phantom with a radius of 0.65 m and a Tx coil positioned 0.1 m away with the radius ranging from 0.25 to 2.5 m. Subsequently, three high-resolution anatomical models were employed to compute the peak induced field intensities with respect to various Tx coil locations and dimensions. Based on the computational results, scaling factors which correlate the cylindrical phantom and anatomical model results were derived. Next, the optimal operating frequency, at which the highest transmitter source power can be utilized without exceeding the exposure limits, is found to be around 2 MHz. Finally, a formulation is proposed to estimate the maximum obtainable power of WPT in a typical room scenario while adhering to the human body exposure compliance mandates.

Theoretical assessment of the maximum obtainable power in wireless power transfer constrained by human body exposure limits in a typical room scenario

NASA Astrophysics Data System (ADS)

Chen, Xi Lin; De Santis, Valerio; Esai Umenei, Aghuinyue

2014-07-01

In this study, the maximum received power obtainable through wireless power transfer (WPT) by a small receiver (Rx) coil from a relatively large transmitter (Tx) coil is numerically estimated in the frequency range from 100 kHz to 10 MHz based on human body exposure limits. Analytical calculations were first conducted to determine the worst-case coupling between a homogeneous cylindrical phantom with a radius of 0.65 m and a Tx coil positioned 0.1 m away with the radius ranging from 0.25 to 2.5 m. Subsequently, three high-resolution anatomical models were employed to compute the peak induced field intensities with respect to various Tx coil locations and dimensions. Based on the computational results, scaling factors which correlate the cylindrical phantom and anatomical model results were derived. Next, the optimal operating frequency, at which the highest transmitter source power can be utilized without exceeding the exposure limits, is found to be around 2 MHz. Finally, a formulation is proposed to estimate the maximum obtainable power of WPT in a typical room scenario while adhering to the human body exposure compliance mandates.

Effects of pump recycling technique on stimulated Brillouin scattering threshold: a theoretical model.

PubMed

Al-Asadi, H A; Al-Mansoori, M H; Ajiya, M; Hitam, S; Saripan, M I; Mahdi, M A

2010-10-11

We develop a theoretical model that can be used to predict stimulated Brillouin scattering (SBS) threshold in optical fibers that arises through the effect of Brillouin pump recycling technique. Obtained simulation results from our model are in close agreement with our experimental results. The developed model utilizes single mode optical fiber of different lengths as the Brillouin gain media. For 5-km long single mode fiber, the calculated threshold power for SBS is about 16 mW for conventional technique. This value is reduced to about 8 mW when the residual Brillouin pump is recycled at the end of the fiber. The decrement of SBS threshold is due to longer interaction lengths between Brillouin pump and Stokes wave.

Seeking potential anticonvulsant agents that target GABAA receptors using experimental and theoretical procedures

NASA Astrophysics Data System (ADS)

Saavedra-Vélez, Margarita Virginia; Correa-Basurto, José; Matus, Myrna H.; Gasca-Pérez, Eloy; Bello, Martiniano; Cuevas-Hernández, Roberto; García-Rodríguez, Rosa Virginia; Trujillo-Ferrara, José; Ramos-Morales, Fernando Rafael

2014-12-01

The aim of this study was to identify compounds that possess anticonvulsant activity by using a pentylenetetrazol (PTZ)-induced seizure model. Theoretical studies of a set of ligands, explored the binding affinities of the ligands for the GABAA receptor (GABAAR), including some benzodiazepines. The ligands satisfy the Lipinski rules and contain a pharmacophore core that has been previously reported to be a GABAAR activator. To select the ligands with the best physicochemical properties, all of the compounds were analyzed by quantum mechanics and the energies of the highest occupied molecular orbital and lowest unoccupied molecular orbital were determined. Docking calculations between the ligands and the GABAAR were used to identify the complexes with the highest Gibbs binding energies. The identified compound D1 (dibenzo( b,f)(1,4)diazocine-6,11(5H,12H)-dione) was synthesized, experimentally tested, and the GABAAR-D1 complex was submitted to 12-ns-long molecular dynamics (MD) simulations to corroborate the binding conformation obtained by docking techniques. MD simulations were also used to analyze the decomposition of the Gibbs binding energy of the residues involved in the stabilization of the complex. To validate our theoretical results, molecular docking and MD simulations were also performed for three reference compounds that are currently in commercial use: clonazepam (CLZ), zolpidem and eszopiclone. The theoretical results show that the GABAAR-D1, and GABAAR-CLZ complexes bind to the benzodiazepine binding site, share a similar map of binding residues, and have similar Gibbs binding energies and entropic components. Experimental studies using a PTZ-induced seizure model showed that D1 possesses similar activity to CLZ, which corroborates the predicted binding free energy identified by theoretical calculations.

The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine-cytosine base pairs in Watson-Crick and Hoogsteen configurations.

PubMed

Bende, Attila; Muntean, Cristina M

2014-03-01

The theoretical IR and Raman spectra of the guanine-cytosine DNA base pairs in Watson-Crick and Hoogsteen configurations were computed using DFT method with M06-2X meta-hybrid GGA exchange-correlation functional, including the anharmonic corrections and solvent effects. The results for harmonic frequencies and their anharmonic corrections were compared with our previously calculated values obtained with the B3PW91 hybrid GGA functional. Significant differences were obtained for the anharmonic corrections calculated with the two different DFT functionals, especially for the stretching modes, while the corresponding harmonic frequencies did not differ considerable. For the Hoogtseen case the H⁺ vibration between the G-C base pair can be characterized as an asymmetric Duffing oscillator and therefore unrealistic anharmonic corrections for normal modes where this proton vibration is involved have been obtained. The spectral modification due to the anharmonic corrections, solvent effects and the influence of sugar-phosphate group for the Watson-Crick and Hoogsteen base pair configurations, respectively, were also discussed. For the Watson-Crick case also the influence of the stacking interaction on the theoretical IR and Raman spectra was analyzed. Including the anharmonic correction in our normal mode analysis is essential if one wants to obtain correct assignments of the theoretical frequency values as compared with the experimental spectra.

New results on finite-time parameter identification and synchronization of uncertain complex dynamical networks with perturbation

NASA Astrophysics Data System (ADS)

Zhao, Hui; Zheng, Mingwen; Li, Shudong; Wang, Weiping

2018-03-01

Some existing papers focused on finite-time parameter identification and synchronization, but provided incomplete theoretical analyses. Such works incorporated conflicting constraints for parameter identification, therefore, the practical significance could not be fully demonstrated. To overcome such limitations, the underlying paper presents new results of parameter identification and synchronization for uncertain complex dynamical networks with impulsive effect and stochastic perturbation based on finite-time stability theory. Novel results of parameter identification and synchronization control criteria are obtained in a finite time by utilizing Lyapunov function and linear matrix inequality respectively. Finally, numerical examples are presented to illustrate the effectiveness of our theoretical results.

Prediction and theoretical characterization of p-type organic semiconductor crystals for field-effect transistor applications.

PubMed

Atahan-Evrenk, Sule; Aspuru-Guzik, Alán

2014-01-01

The theoretical prediction and characterization of the solid-state structure of organic semiconductors has tremendous potential for the discovery of new high performance materials. To date, the theoretical analysis mostly relied on the availability of crystal structures obtained through X-ray diffraction. However, the theoretical prediction of the crystal structures of organic semiconductor molecules remains a challenge. This review highlights some of the recent advances in the determination of structure-property relationships of the known organic semiconductor single-crystals and summarizes a few available studies on the prediction of the crystal structures of p-type organic semiconductors for transistor applications.

A theoretical study of microwave beam absorption by a Rectenna

NASA Technical Reports Server (NTRS)

Ott, J. H.; Rice, J. S.; Thorn, D. C.

1980-01-01

The results of a theoretical study of microwave beam absorption by a rectenna is given. Total absorption of 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 is discussed.

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.

Human body surface area: a theoretical approach.

PubMed

Wang, Jianfeng; Hihara, Eiji

2004-04-01

Knowledge of the human body surface area has important applications in medical practice, garment design, and other engineering sizing. Therefore, it is not surprising that several expressions correlating body surface area with direct measurements of body mass and length have been reported in the literature. In the present study, based on the assumption that the exterior shape of the human body is the result of convex and concave deformations from a basic cylinder, we derive a theoretical equation minimizing body surface area (BSA) at a fixed volume (V): BSA=(9pi VL)(0.5), where L is the reference length of the body. Assuming a body density value of 1,000 kg.m(-3), the equation becomes BSA=(BM.BH/35.37)(0.5), where BSA is in square meters, BM is the body mass in kilograms, and BH is the body height in meters. BSA values calculated by means of this equation fall within +/-7% of the values obtained by means of the equations available in the literature, in the range of BSA from children to adults. It is also suggested that the above equation, which is obtained by minimizing the outer body surface at a fixed volume, implies a fundamental relation set by the geometrical constraints governing the growth and the development of the human body.

A vibrational study of inulin by means of experimental and theoretical methods

NASA Astrophysics Data System (ADS)

Balan, C.; Chis, M. I.; Rachisan, A. L.; Baia, M.

2018-07-01

Inulin, a natural polymer formed by several units of fructose and just one unit of glucose, is found in different plants or directly in some fruits or vegetables. Due to its structure it has been used in many applications from medicine, pharmacology or food industry. In spite of this, a complete vibrational analysis of the molecule is missing in the literature. Moreover, there are contradictory results regarding the assignment of certain vibrational modes. Therefore, the aim of this study was to obtain a comprehensive vibrational investigation of inulin by means of experimental (FT-IR and Raman spectroscopy) and theoretical (density functional theory -DFT simulations) methods.

Effect of combustion-chamber pressure and nozzle expansion ratio on theoretical performance of several rocket propellant systems

NASA Technical Reports Server (NTRS)

Morrell, Virginia E

1956-01-01

Theoretical calculations of specific impulse to determine the separate effects of increasing the combustion-chamber pressure and the nozzle expansion ratio on the performance of the propellants, hydrogen-fluorine, hydrogen-oxygen, ammonia-fluorine and AN-F-58 fuel - white fuming nitric acid (95 percent). The results indicate that an increase in specific impulse obtainable with an increase in combustion-chamber pressure is almost entirely caused by the increased expansion ratio through the nozzle.

Quantum noise in the mirror-field system: A field theoretic approach

NASA Astrophysics Data System (ADS)

Hsiang, Jen-Tsung; Wu, Tai-Hung; Lee, Da-Shin; King, Sun-Kun; Wu, Chun-Hsien

2013-02-01

We revisit the quantum noise problem in the mirror-field system by a field-theoretic approach. Here a perfectly reflecting mirror is illuminated by a single-mode coherent state of the massless scalar field. The associated radiation pressure is described by a surface integral of the stress-tensor of the field. The read-out field is measured by a monopole detector, from which the effective distance between the detector and mirror can be obtained. In the slow-motion limit of the mirror, this field-theoretic approach allows to identify various sources of quantum noise that all in all leads to uncertainty of the read-out measurement. In addition to well-known sources from shot noise and radiation pressure fluctuations, a new source of noise is found from field fluctuations modified by the mirror's displacement. Correlation between different sources of noise can be established in the read-out measurement as the consequence of interference between the incident field and the field reflected off the mirror. In the case of negative correlation, we found that the uncertainty can be lowered than the value predicted by the standard quantum limit. Since the particle-number approach is often used in quantum optics, we compared results obtained by both approaches and examine its validity. We also derive a Langevin equation that describes the stochastic dynamics of the mirror. The underlying fluctuation-dissipation relation is briefly mentioned. Finally we discuss the backreaction induced by the radiation pressure. It will alter the mean displacement of the mirror, but we argue this backreaction can be ignored for a slowly moving mirror.

Theoretical analysis of a ceramic plate thickness-shear mode piezoelectric transformer.

PubMed

Xu, Limei; Zhang, Ying; Fan, Hui; Hu, Junhui; Yang, Jiashi

2009-03-01

We perform a theoretical analysis on a ceramic plate piezoelectric transformer operating with thickness-shear modes. Mindlin's first-order theory of piezoelectric plates is employed, and a forced vibration solution is obtained. Transforming ratio, resonant frequencies, and vibration mode shapes are calculated, and the effects of plate thickness and electrode dimension are examined.

A simple theoretical model for ⁶³Ni betavoltaic battery.

PubMed

Zuo, Guoping; Zhou, Jianliang; Ke, Guotu

2013-12-01

A numerical simulation of the energy deposition distribution in semiconductors is performed for ⁶³Ni beta particles. Results show that the energy deposition distribution exhibits an approximate exponential decay law. A simple theoretical model is developed for ⁶³Ni betavoltaic battery based on the distribution characteristics. The correctness of the model is validated by two literature experiments. Results show that the theoretical short-circuit current agrees well with the experimental results, and the open-circuit voltage deviates from the experimental results in terms of the influence of the PN junction defects and the simplification of the source. The theoretical model can be applied to ⁶³Ni and ¹⁴⁷Pm betavoltaic batteries. Copyright © 2013 Elsevier Ltd. All rights reserved.

Theoretical modeling of PEB procedure on EUV resist using FDM formulation

NASA Astrophysics Data System (ADS)

Kim, Muyoung; Moon, Junghwan; Choi, Joonmyung; Lee, Byunghoon; Jeong, Changyoung; Kim, Heebom; Cho, Maenghyo

2018-03-01

Semiconductor manufacturing industry has reduced the size of wafer for enhanced productivity and performance, and Extreme Ultraviolet (EUV) light source is considered as a promising solution for downsizing. A series of EUV lithography procedures contain complex photo-chemical reaction on photoresist, and it causes technical difficulties on constructing theoretical framework which facilitates rigorous investigation of underlying mechanism. Thus, we formulated finite difference method (FDM) model of post exposure bake (PEB) process on positive chemically amplified resist (CAR), and it involved acid diffusion coupled-deprotection reaction. The model is based on Fick's second law and first-order chemical reaction rate law for diffusion and deprotection, respectively. Two kinetic parameters, diffusion coefficient of acid and rate constant of deprotection, which were obtained by experiment and atomic scale simulation were applied to the model. As a result, we obtained time evolutional protecting ratio of each functional group in resist monomer which can be used to predict resulting polymer morphology after overall chemical reactions. This achievement will be the cornerstone of multiscale modeling which provides fundamental understanding on important factors for EUV performance and rational design of the next-generation photoresist.

Evaluation of a statistics-based Ames mutagenicity QSAR model and interpretation of the results obtained.

PubMed

Barber, Chris; Cayley, Alex; Hanser, Thierry; Harding, Alex; Heghes, Crina; Vessey, Jonathan D; Werner, Stephane; Weiner, Sandy K; Wichard, Joerg; Giddings, Amanda; Glowienke, Susanne; Parenty, Alexis; Brigo, Alessandro; Spirkl, Hans-Peter; Amberg, Alexander; Kemper, Ray; Greene, Nigel

2016-04-01

The relative wealth of bacterial mutagenicity data available in the public literature means that in silico quantitative/qualitative structure activity relationship (QSAR) systems can readily be built for this endpoint. A good means of evaluating the performance of such systems is to use private unpublished data sets, which generally represent a more distinct chemical space than publicly available test sets and, as a result, provide a greater challenge to the model. However, raw performance metrics should not be the only factor considered when judging this type of software since expert interpretation of the results obtained may allow for further improvements in predictivity. Enough information should be provided by a QSAR to allow the user to make general, scientifically-based arguments in order to assess and overrule predictions when necessary. With all this in mind, we sought to validate the performance of the statistics-based in vitro bacterial mutagenicity prediction system Sarah Nexus (version 1.1) against private test data sets supplied by nine different pharmaceutical companies. The results of these evaluations were then analysed in order to identify findings presented by the model which would be useful for the user to take into consideration when interpreting the results and making their final decision about the mutagenic potential of a given compound. Copyright © 2015 Elsevier Inc. All rights reserved.

A theoretical analysis and finite element simulation of fixator-bone system stiffness on healing progression.

PubMed

Li, Jianfeng; Zhao, Xia; Hu, Xiaojie; Tao, Chunjing; Ji, Run

2018-03-01

The unilateral external fixator has become a quick and easy application for fracture stabilization of the extremities; the main value for evaluation of mechanical stability of the external fixator is stiffness. The stiffness property of the external fixator affects the local biomechanical environment of fractured bone. In this study, a theoretical model with changing Young's modulus of the callus is established by using the Castigliano's theory, investigating compression stiffness, torsional stiffness and bending stiffness of the fixator-bone system during the healing process. The effects of pin deviation angle on three stiffness methods are also investigated. In addition, finite element simulation is discussed regarding the stress distribution between the fixator and bone. The results reveal the three stiffness evaluation methods are similar for the fixator-bone system. Finite element simulation shows that with increased healing time, the transmission of the load between the fixator and bone are different. In addition, the finite element analyses verify the conclusions obtained from the theoretical model. This work helps orthopedic doctors to monitor the progression of fracture healing and determine the appropriate time for removal of a fixation device and provide important theoretical methodology.

Theoretical studies of the low-lying states of ScO, ScS, VO, and VS

NASA Technical Reports Server (NTRS)

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

1986-01-01

Bonding in the low-lying states of ScO, ScS, VO, and VS is theoretically studied. Excellent agreement is obtained with experimental spectroscopic constants for the low-lying states of ScO and VO. The results for VS and ScS show that the bonding in the oxides and sulfides is similar, but that the smaller electronegativity in S leads to a smaller ionic component in the bonding. The computed D0 of the sulfides are about 86 percent of the corresponding oxides, and the low-lying excited states are lower in the sulfides than in the corresponding oxides. The CPF method is shown to be an accurate and cost-effective method for obtaining reliable spectroscopic constants for these systems.

Theoretical and experimental study on electron interactions with chlorobenzene: Shape resonances and differential cross sections

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

Barbosa, Alessandra Souza; Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica; Varella, Márcio T. do N.

2016-08-28

In this work, we report theoretical and experimental cross sections for elastic scattering of electrons by chlorobenzene (ClB). The theoretical integral and differential cross sections (DCSs) were obtained with the Schwinger multichannel method implemented with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR). The calculations with the SMCPP method were done in the static-exchange (SE) approximation, for energies above 12 eV, and in the static-exchange plus polarization approximation, for energies up to 12 eV. The calculations with the IAM-SCAR method covered energies up to 500 eV. The experimental differential cross sections were obtained in themore » high resolution electron energy loss spectrometer VG-SEELS 400, in Lisbon, for electron energies from 8.0 eV to 50 eV and angular range from 7{sup ∘} to 110{sup ∘}. From the present theoretical integral cross section (ICS) we discuss the low-energy shape-resonances present in chlorobenzene and compare our computed resonance spectra with available electron transmission spectroscopy data present in the literature. Since there is no other work in the literature reporting differential cross sections for this molecule, we compare our theoretical and experimental DCSs with experimental data available for the parent molecule benzene.« less

Experimental and theoretical NMR and IR studies of the side-chain orientation effects on the backbone conformation of dehydrophenylalanine residue.

PubMed

Buczek, Aneta M; Ptak, Tomasz; Kupka, Teobald; Broda, Małgorzata A

2011-06-01

Conformation of N-acetyl-(E)-dehydrophenylalanine N', N'-dimethylamide (Ac-(E)-ΔPhe-NMe(2)) in solution, a member of (E)-α, β-dehydroamino acids, was studied by NMR and infrared spectroscopy and the results were compared with those obtained for (Z) isomer. To support the spectroscopic interpretation, the Φ, Ψ potential energy surfaces were calculated at the MP2/6-31 + G(d,p) level of theory in chloroform solution modeled by the self-consistent reaction field-polarizable continuum model method. All minima were fully optimized by the MP2 method and their relative stabilities were analyzed in terms of π-conjugation, internal H-bonds and dipole interactions between carbonyl groups. The obtained NMR spectral features were compared with theoretical nuclear magnetic shieldings, calculated using Gauge Independent Atomic Orbitals (GIAO) approach and rescaled to theoretical chemical shifts using benzene as reference. The calculated indirect nuclear spin-spin coupling constants were compared with available experimental parameters. Copyright © 2011 John Wiley & Sons, Ltd.

The relative ease of obtaining a dermatologic appointment in Boston: how methods drive results.

PubMed

Weingold, David Howard; Lack, Michael Dweight; Yanowitz, Karen Leslie

2009-06-01

Recent reports have indicated long wait times for dermatologic appointments even for changing moles. Our objective was to determine the wait time for a person willing to make multiple calls and accept an appointment from any dermatologist at any satellite location for a changing mole from a dermatologist who advertised in a Boston, MA, telephone book. We telephoned each practice listed in a Boston, MA, telephone book. Patients making one call to each dermatologic practice on average obtained an appointment in 18 days. Patients calling two practices were offered an appointment on average in 7 days. Patients calling 3 practices were also offered an appointment in 1 week. We only telephoned practices listed in a Boston, MA, telephone book and we only surveyed one urban area. These results suggest that a reasonable concerned patient who was willing to make multiple calls to different providers in Boston, MA, can be seen in a timely fashion.

Structure investigations of ferromagnetic Co-Ni-Al alloys obtained by powder metallurgy.

PubMed

Maziarz, W; Dutkiewicz, J; Lityńska-Dobrzyńska, L; Santamarta, R; Cesari, E

2010-03-01

Elemental powders of Co, Ni and Al in the proper amounts to obtain Co(35)Ni(40)Al(25) and Co(40)Ni(35)Al(25) nominal compositions were ball milled in a high-energy mill for 80 h. After 40 h of milling, the formation of a Co (Ni, Al) solid solution with f.c.c. structure was verified by a change of the original lattice parameter and crystallite size. Analytical transmission electron microscopy observations and X-ray diffraction measurements of the final Co (Ni, Al) solid solution showed that the crystallite size scattered from 4 to 8 nm and lattice parameter a = 0.36086 nm. The chemical EDS point analysis of the milled powder particles allowed the calculation of the e/a ratio and revealed a high degree of chemical homogeneity of the powders. Hot pressing in vacuum of the milled powders resulted in obtaining compacts with a density of about 70% of the theoretical one. An additional heat treatment increased the density and induced the martensitic transformation in a parent phase. Selected area diffraction patterns and dark field images obtained from the heat-treated sample revealed small grains around 300 nm in diameter consisting mainly of the ordered gamma phase (gamma'), often appearing as twins, and a small amount of the L1(0) ordered martensite.

Quantitative assessment of the impact of biomedical image acquisition on the results obtained from image analysis and processing.

PubMed

Koprowski, Robert

2014-07-04

Dedicated, automatic algorithms for image analysis and processing are becoming more and more common in medical diagnosis. When creating dedicated algorithms, many factors must be taken into consideration. They are associated with selecting the appropriate algorithm parameters and taking into account the impact of data acquisition on the results obtained. An important feature of algorithms is the possibility of their use in other medical units by other operators. This problem, namely operator's (acquisition) impact on the results obtained from image analysis and processing, has been shown on a few examples. The analysed images were obtained from a variety of medical devices such as thermal imaging, tomography devices and those working in visible light. The objects of imaging were cellular elements, the anterior segment and fundus of the eye, postural defects and others. In total, almost 200'000 images coming from 8 different medical units were analysed. All image analysis algorithms were implemented in C and Matlab. For various algorithms and methods of medical imaging, the impact of image acquisition on the results obtained is different. There are different levels of algorithm sensitivity to changes in the parameters, for example: (1) for microscope settings and the brightness assessment of cellular elements there is a difference of 8%; (2) for the thyroid ultrasound images there is a difference in marking the thyroid lobe area which results in a brightness assessment difference of 2%. The method of image acquisition in image analysis and processing also affects: (3) the accuracy of determining the temperature in the characteristic areas on the patient's back for the thermal method - error of 31%; (4) the accuracy of finding characteristic points in photogrammetric images when evaluating postural defects - error of 11%; (5) the accuracy of performing ablative and non-ablative treatments in cosmetology - error of 18% for the nose, 10% for the cheeks, and 7% for the

Theoretical investigations of the local distortion and spectral properties for VO2+ in SiO2 Glass

NASA Astrophysics Data System (ADS)

Li, Mu-Neng; Zhang, Zhi-Hong; Wu, Shao-Yi

2017-11-01

The local distortions and the spin Hamiltonian parameters g factors g∥, g⊥ and the hyperfine structure constants A∥ and A⊥ for isolated vanadyl ions VO2+ doped in SiO2 glass at 700°C are theoretically investigated from the perturbation formulas of these parameters for a 3d1 ion in tetragonally compressed octahedra. In these formulas, the relationships between local structure of VO2+ ions center and the tetragonal crystal field parameters are established. As a result, the distortion of the ligand octahedron is attributed to the strong axial crystal-fields associated with the short V4+-O2- bond due to the strong V=O bonding in the silica matrix. The theoretical spin Hamiltonian parameters obtained in this work show reasonable agreement with the experimental data.

Theoretical face pressure and drag characteristics of forward-facing steps in supersonic turbulent boundary layers

NASA Technical Reports Server (NTRS)

Patel, D. K.; Czarnecki, K. R.

1975-01-01

A theoretical investigation of the pressure distributions and drag characteristics was made for forward facing steps in turbulent flow at supersonic speeds. An approximate solution technique proposed by Uebelhack has been modified and extended to obtain a more consistent numerical procedure. A comparison of theoretical calculations with experimental data generally indicated good agreement over the experimentally available range of ratios of step height to boundary layer thickness from 7 to 0.05.

Experiences and results multitasking a hydrodynamics code on global and local memory machines

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

Mandell, D.

1987-01-01

A one-dimensional, time-dependent Lagrangian hydrodynamics code using a Godunov solution method has been multitasked for the Cray X-MP/48, the Intel iPSC hypercube, the Alliant FX series and the IBM RP3 computers. Actual multitasking results have been obtained for the Cray, Intel and Alliant computers and simulated results were obtained for the Cray and RP3 machines. The differences in the methods required to multitask on each of the machines is discussed. Results are presented for a sample problem involving a shock wave moving down a channel. Comparisons are made between theoretical speedups, predicted by Amdahl's law, and the actual speedups obtained.more » The problems of debugging on the different machines are also described.« less

Uncertainties of predictions from parton distributions II: theoretical errors

NASA Astrophysics Data System (ADS)

Martin, A. D.; Roberts, R. G.; Stirling, W. J.; Thorne, R. S.

2004-06-01

We study the uncertainties in parton distributions, determined in global fits to deep inelastic and related hard scattering data, due to so-called theoretical errors. Amongst these, we include potential errors due to the change of perturbative order (NLO to NNLO), ln(1/x) and ln(1-x) effects, absorptive corrections and higher-twist contributions. We investigate these uncertainties both by including explicit corrections to our standard global analysis and by examining the sensitivity to changes of the x, Q 2, W 2 cuts on the data that are fitted. In this way we expose those kinematic regions where the conventional DGLAP description is inadequate. As a consequence we obtain a set of NLO, and of NNLO, conservative partons where the data are fully consistent with DGLAP evolution, but over a restricted kinematic domain. We also examine the potential effects of such issues as the choice of input parametrisation, heavy target corrections, assumptions about the strange quark sea and isospin violation. Hence we are able to compare the theoretical errors with those uncertainties due to errors on the experimental measurements, which we studied previously. We use W and Higgs boson production at the Tevatron and the LHC as explicit examples of the uncertainties arising from parton distributions. For many observables the theoretical error is dominant, but for the cross section for W production at the Tevatron both the theoretical and experimental uncertainties are small, and hence the NNLO prediction may serve as a valuable luminosity monitor.

Saturn gravity results obtained from Pioneer 11 tracking data and earth-based Saturn satellite data

NASA Technical Reports Server (NTRS)

Null, G. W.; Lau, E. L.; Biller, E. D.; Anderson, J. D.

1981-01-01

Improved gravity coefficients for Saturn, its satellites and rings are calculated on the basis of a combination of Pioneer 11 spacecraft Doppler tracking data and earth-based determinations of Saturn natural satellite apse and node rates. Solutions are first obtained separately from the coherent Doppler tracking data obtained for the interval from August 20 to September 4, surrounding the time of closest approach, with the effects of solar plasma on radio signal propagation taken into account, and from secular rates for Mimas, Enceladus, Tethys, Dione, Rhea and Titan determined from astrometric data by Kozai (1957, 1976) and Garcia (1972). Combination of the data by the use of the Pioneer solution and corresponding unadjusted covariance matrix as a priori information for a secular rate analysis results in values for the total ring mass of essentially zero at a standard error level of 1.7 x 10 to the -6th Saturn masses, a ratio of solar mass to that of the Saturn system of 3498.09 + or - 0.22, masses of Rhea, Titan and Iapetus of 4.0 + or - 0.9, 238.8 + or - 3, and 3.4 + or - 1.3 x 10 to the -6th Saturn masses, respectively, and second and fourth zonal harmonics of 16,479 + or - 18 and -937 + or - 38, respectively. The harmonic coefficients are noted to be important as boundary conditions in the modeling of the Saturn interior.

Comparison of experimental and theoretical boundary-layer separation for inlets at incidence angle at low-speed conditions

NASA Technical Reports Server (NTRS)

Felderman, E. J.; Albers, J. A.

1975-01-01

Comparisons between experimental and theoretical Mach number distributions and separation locations are presented for the internal surfaces of four different subsonic inlet geometries with exit diameters of 13.97 centimeters. The free stream Mach number was held constant at 0.127, the one-dimensional throat Mach number ranged from 0.49 to 0.71, and the incidence angle ranged from 0 deg to 50 deg. Generally good agreement was found between the theoretical and experimental surface Mach number distributions as long as no flow separation existed. At high incidence angles, where separation was obvious in the experimental data, the theory predicted separation on the lip. At lower incidence angles, the theoretical results indicated diffuser separation which was not obvious from the experimental surface Mach number distributions. As incidence angle was varied from 0 deg to 50 deg, the predicted separation location shifted from the diffuser region to the inlet highlight. Relatively small total pressure losses were obtained when the predicted separation location was greater than 0.6 of the distance between the highlight and the diffuser exit.

Measurement results obtained from air quality monitoring system

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

Turzanski, P.K.; Beres, R.

1995-12-31

An automatic system of air pollution monitoring operates in Cracow since 1991. The organization, assembling and start-up of the network is a result of joint efforts of the US Environmental Protection Agency and the Cracow environmental protection service. At present the automatic monitoring network is operated by the Provincial Inspection of Environmental Protection. There are in total seven stationary stations situated in Cracow to measure air pollution. These stations are supported continuously by one semi-mobile (transportable) station. It allows to modify periodically the area under investigation and therefore the 3-dimensional picture of creation and distribution of air pollutants within Cracowmore » area could be more intelligible.« less

Is extreme learning machine feasible? A theoretical assessment (part I).

PubMed

Liu, Xia; Lin, Shaobo; Fang, Jian; Xu, Zongben

2015-01-01

An extreme learning machine (ELM) is a feedforward neural network (FNN) like learning system whose connections with output neurons are adjustable, while the connections with and within hidden neurons are randomly fixed. Numerous applications have demonstrated the feasibility and high efficiency of ELM-like systems. It has, however, been open if this is true for any general applications. In this two-part paper, we conduct a comprehensive feasibility analysis of ELM. In Part I, we provide an answer to the question by theoretically justifying the following: 1) for some suitable activation functions, such as polynomials, Nadaraya-Watson and sigmoid functions, the ELM-like systems can attain the theoretical generalization bound of the FNNs with all connections adjusted, i.e., they do not degrade the generalization capability of the FNNs even when the connections with and within hidden neurons are randomly fixed; 2) the number of hidden neurons needed for an ELM-like system to achieve the theoretical bound can be estimated; and 3) whenever the activation function is taken as polynomial, the deduced hidden layer output matrix is of full column-rank, therefore the generalized inverse technique can be efficiently applied to yield the solution of an ELM-like system, and, furthermore, for the nonpolynomial case, the Tikhonov regularization can be applied to guarantee the weak regularity while not sacrificing the generalization capability. In Part II, however, we reveal a different aspect of the feasibility of ELM: there also exists some activation functions, which makes the corresponding ELM degrade the generalization capability. The obtained results underlie the feasibility and efficiency of ELM-like systems, and yield various generalizations and improvements of the systems as well.

Is extreme learning machine feasible? A theoretical assessment (part II).

PubMed

Lin, Shaobo; Liu, Xia; Fang, Jian; Xu, Zongben

2015-01-01

An extreme learning machine (ELM) can be regarded as a two-stage feed-forward neural network (FNN) learning system that randomly assigns the connections with and within hidden neurons in the first stage and tunes the connections with output neurons in the second stage. Therefore, ELM training is essentially a linear learning problem, which significantly reduces the computational burden. Numerous applications show that such a computation burden reduction does not degrade the generalization capability. It has, however, been open that whether this is true in theory. The aim of this paper is to study the theoretical feasibility of ELM by analyzing the pros and cons of ELM. In the previous part of this topic, we pointed out that via appropriately selected activation functions, ELM does not degrade the generalization capability in the sense of expectation. In this paper, we launch the study in a different direction and show that the randomness of ELM also leads to certain negative consequences. On one hand, we find that the randomness causes an additional uncertainty problem of ELM, both in approximation and learning. On the other hand, we theoretically justify that there also exist activation functions such that the corresponding ELM degrades the generalization capability. In particular, we prove that the generalization capability of ELM with Gaussian kernel is essentially worse than that of FNN with Gaussian kernel. To facilitate the use of ELM, we also provide a remedy to such a degradation. We find that the well-developed coefficient regularization technique can essentially improve the generalization capability. The obtained results reveal the essential characteristic of ELM in a certain sense and give theoretical guidance concerning how to use ELM.

A Systematic Theoretical Study of UC6: Structure, Bonding Nature, and Spectroscopy.

PubMed

Du, Jiguang; Jiang, Gang

2017-11-20

The study of uranium carbides has received renewed attention in recent years due to the potential use of these compounds as fuels in new generations of nuclear reactors. The isomers of the UC 6 cluster were determined by DFT and ab initio methods. The structures obtained using SC-RECP for U were generally consistent with those obtained using an all-electron basis set (ZORA-SARC). The CCSD(T) calculations indicated that two isomers had similar energies and may coexist in laser evaporation experiments. The nature of the U-C bonds in the different isomers was examined via a topological analysis of the electron density, and the results indicated that the U-C bonds are predominantly closed-shell (ionic) interactions with a certain degree of covalent character in all cases, particularly in the linear species. The IR and UV-vis spectra of the isomers were theoretically simulated to provide information that can be used to identify the isomers of UC 6 in future experiments.

Experimental, theoretical, and numerical studies of small scale combustion

NASA Astrophysics Data System (ADS)

Xu, Bo

to describe the competition between the mass transport in gas phase and the heat conduction in gas and solid phases was defined. Experimental observation and theoretical analysis suggested that the flame-wall coupling significantly increased the effective Lewis number and led to a new mechanism to promote the thermal diffusion instability. Due to the short flow residence time in small scale combustion, reactants, and oxidizers may not be able to be fully premixed before combustion. As such, non-premixed combustion plays an important role. Non-premixed mixing layer combustion within a constrained mesoscale channel was studied. Depending on the flow rate, it was found that there were two different flame regimes, an unsteady bimodal flame regime and a flame street regime with multiple stable triple flamelets. This multiple triple flame structure was identified experimentally for the first time. A scaling analytical model was developed to qualitatively explain the mechanism of flame streets. The effects of flow velocity, wall temperature, and Lewis number on the distance between flamelets and the diffusion flame length were also investigated. The results showed that the occurrence of flame street regimes was a combined effect of heat loss, curvature, diffusion, and dilution. To complete this thesis, experiments were conducted to measure the OH concentration using Planar Laser Induced Fluorescence (PLIF) in a confined mesoscale combustor. Some preliminary results have been obtained for the OH concentration of flamelets in a flame street. When the scale of the micro reactor is further reduced, the rarefied gas effect may become significant. In this thesis, a new concentration slip model to describe the rarefied gas effect on the species transport in microscale chemical reactors was obtained. The present model is general and recovers the existing models in the limiting cases. The analytical results showed the concentration slip was dominated by two different mechanisms, the

Theoretical investigations on the structure and properties of p-n-alkoxy benzoic acid based liquid crystals

NASA Astrophysics Data System (ADS)

Subhapriya, P.; Dhanapal, V.; Sadasivam, K.; Vijayanand, P. S.

2016-05-01

The present study focused on the structural conformations, alkoxy chain lengths and mesogenic properties of two mole of alkoxy benzoic acid(nOBA) and one mole of suberic acid (SA) hydrogen bonded (nOBASA) complexes (n=8 to 10) by density functional theory (DFT) calculations and the Fourier Transform Infrared (FT-IR) spectrum. The intermolecular hydrogen bond formation was confirmed by the optimized geometric bond lengths and bond angles obtained by computation. Using the natural bond orbital (NBO) analysis, the stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed. Results obtained shows that the charge in electron density (ED) in σ*and π* antibonding orbital and second order delocalization energies E(2) authorizes the occurrence of intermolecular charge transfer. The molecular electrostatic potential (MEP) surface map is plotted over the optimized geometry of the molecule to obtain the chemical reactivity of the molecule. From the local charge distributions, the mesomorphic behavior and the nematic phase stabilities for each of the molecule have been predicted. Finally the calculated result is applied to simulated infrared spectra of 8OBASA mesogens which shows good agreement with the observed spectra. The comparison of the theoretical results obtained with the experimental ones shows the reliability of this DFT method.

Analysis shear wave velocity structure obtained from surface wave methods in Bornova, Izmir

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

Pamuk, Eren, E-mail: eren.pamuk@deu.edu.tr; Akgün, Mustafa, E-mail: mustafa.akgun@deu.edu.tr; Özdağ, Özkan Cevdet, E-mail: cevdet.ozdag@deu.edu.tr

2016-04-18

Properties of the soil from the bedrock is necessary to describe accurately and reliably for the reduction of earthquake damage. Because seismic waves change their amplitude and frequency content owing to acoustic impedance difference between soil and bedrock. Firstly, shear wave velocity and depth information of layers on bedrock is needed to detect this changing. Shear wave velocity can be obtained using inversion of Rayleigh wave dispersion curves obtained from surface wave methods (MASW- the Multichannel Analysis of Surface Waves, ReMi-Refraction Microtremor, SPAC-Spatial Autocorrelation). While research depth is limeted in active source study, a passive source methods are utilized formore » deep depth which is not reached using active source methods. ReMi method is used to determine layer thickness and velocity up to 100 m using seismic refraction measurement systems.The research carried out up to desired depth depending on radius using SPAC which is utilized easily in conditions that district using of seismic studies in the city. Vs profiles which are required to calculate deformations in under static and dynamic loads can be obtained with high resolution using combining rayleigh wave dispersion curve obtained from active and passive source methods. In the this study, Surface waves data were collected using the measurements of MASW, ReMi and SPAC at the İzmir Bornova region. Dispersion curves obtained from surface wave methods were combined in wide frequency band and Vs-depth profiles were obtained using inversion. Reliability of the resulting soil profiles were provided by comparison with theoretical transfer function obtained from soil paremeters and observed soil transfer function from Nakamura technique and by examination of fitting between these functions. Vs values are changed between 200-830 m/s and engineering bedrock (Vs>760 m/s) depth is approximately 150 m.« less

Infantilism: Theoretical Construct and Operationalization

ERIC Educational Resources Information Center

Sabelnikova, Y. V.; Khmeleva, N. L.

2018-01-01

The aim of this article is to define and operationalize the construct of infantilism. The methods of theoretical research involve analysis and synthesis. Age and content criteria are analyzed for childhood and adulthood. Infantile traits in an adult are described. Results: The characteristics of adult infantilism in the modern world are defined,…

Microstructure Investigation of 13Cr-2Mo ODS Steel Components Obtained by High Voltage Electric Discharge Compaction Technique.

PubMed

Bogachev, Igor; Yudin, Artem; Grigoryev, Evgeniy; Chernov, Ivan; Staltsov, Maxim; Khasanov, Oleg; Olevsky, Eugene

2015-11-02

Refractory oxide dispersion strengthened 13Cr-2Mo steel powder was successfully consolidated to near theoretical density using high voltage electric discharge compaction. Cylindrical samples with relative density from 90% to 97% and dimensions of 10 mm in diameter and 10-15 mm in height were obtained. Consolidation conditions such as pressure and voltage were varied in some ranges to determine the optimal compaction regime. Three different concentrations of yttria were used to identify its effect on the properties of the samples. It is shown that the utilized ultra-rapid consolidation process in combination with high transmitted energy allows obtaining high density compacts, retaining the initial structure with minimal grain growth. The experimental results indicate some heterogeneity of the structure which may occur in the external layers of the tested samples due to various thermal and electromagnetic in-processing effects. The choice of the optimal parameters of the consolidation enables obtaining samples of acceptable quality.

The MOM tunneling diode - Theoretical estimate of its performance at microwave and infrared frequencies

NASA Technical Reports Server (NTRS)

Sanchez, A.; Davis, C. F., Jr.; Liu, K. C.; Javan, A.

1978-01-01

A theoretical analysis of the metal-oxide-metal (MOM) antenna/diode as a detector of microwave and infrared radiation is presented with the experimental verification conducted in the far infrared. It is shown that the detectivity at room temperature can be as high as 10 to the 10th per W Hz exp 1/2 at frequencies of 10 to the 14th Hz in the infrared. As a result, design guidelines are obtained for the lithographic fabrication of thin-film MOM structures that are to operate in the 10-micron region of the infrared spectrum.

Urinary metabolomics study on the anti-inflammation effects of flavonoids obtained from Glycyrrhiza.

PubMed

Wei, Mengying; Ma, Yinghui; Liu, Yuanyuan; Zhou, Yuan; Men, Lihui; Yue, Kexin; Pi, Zifeng; Liu, Zhiqiang; Liu, Zhongying

2018-06-01

Rheumatoid arthritis (RA) is a chronic disease with pain, swelling, and limitation in the motion and function of multiple joints thus leading to high disability. Previous studies have shown that flavonoids and saponins are the most abundant and active constituents in Glycyrrhiza, which possess a wide range of pharmacological effects such as anti-inflammatory, antioxidant and anti-bacteria. But the mechanisms of those actions are not entirely clear. In order to clarify the mechanisms of those actions, the pharmacodynamical assessments of extraction of water-soluble components and flavonoids and saponins obtained from Glycyrrhiza were investigated. Combining the pharmacodynamical researches, we found that flavonoids obtained from Glycyrrhiza had more significant therapeutic effects on acute inflammation, chronic inflammation and inflammatory pain than that of extraction of water-soluble components and saponins obtained from Glycyrrhiza. The results indicated that flavonoids are the main medicinal ingredients in Glycyrrhiza. In order to further investigate the mechanism of the action of flavonoids in Glycyrrhiza on treating RA, a urine metabolomics method based on ultra high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) was established to observe the metabolic variations in adjuvant-induced arthritis (AIA) rats and investigate the therapeutic effect of flavonoids in Glycyrrhiza on RA. As a result, twenty potential biomarkers were found by comparison with the model group (MG) and flavonoid treated group (FG). We associated these compounds with related metabolic pathways, the results showed that these biomarkers were mainly associated with purine metabolism, taurine and hypotaurine metabolism, tryptophan metabolism, phenylalanine metabolism, tricarboxylic acid cycle (TCA cycle), pantothenate and coenzyme A (CoA) biosynthesis. The results about the pharmacodynamics and metabolomics provided a theoretical basis

Theoretical physics implications of gravitational wave observation with future detectors

NASA Astrophysics Data System (ADS)

Chamberlain, Katie; Yunes, Nicolás

2017-10-01

Gravitational waves encode invaluable information about the nature of the relatively unexplored extreme gravity regime, where the gravitational interaction is strong, nonlinear and highly dynamical. Recent gravitational wave observations by advanced LIGO have provided the first glimpses into this regime, allowing for the extraction of new inferences on different aspects of theoretical physics. For example, these detections provide constraints on the mass of the graviton, Lorentz violation in the gravitational sector, the existence of large extra dimensions, the temporal variability of Newton's gravitational constant, and modified dispersion relations of gravitational waves. Many of these constraints, however, are not yet competitive with constraints obtained, for example, through Solar System observations or binary pulsar observations. In this paper, we study the degree to which theoretical physics inferences drawn from gravitational wave observations will strengthen with detections from future detectors. We consider future ground-based detectors, such as the LIGO-class expansions A + , Voyager, Cosmic Explorer and the Einstein Telescope, as well as space-based detectors, such as various configurations of eLISA and the recently proposed LISA mission. We find that space-based detectors will place constraints on general relativity up to 12 orders of magnitude more stringently than current aLIGO bounds, but these space-based constraints are comparable to those obtained with the ground-based Cosmic Explorer or the Einstein Telescope (A + and Voyager only lead to modest improvements in constraints). We also generically find that improvements in the instrument sensitivity band at low frequencies lead to large improvements in certain classes of constraints, while sensitivity improvements at high frequencies lead to more modest gains. These results strengthen the case for the development of future detectors, while providing additional information that could be useful in

Theoretical studies of Pt-Ti nanoparticles for potential use as PEMFC electrocatalysts.

PubMed

Jennings, Paul C; Pollet, Bruno G; Johnston, Roy L

2012-03-07

A theoretical investigation is presented of alloying platinum with titanium to form binary Pt-Ti nanoalloys as an alternative to the expensive pure platinum catalysts commonly used for Proton Exchange Membrane Fuel Cell cathode electrocatalysts. Density Functional Theory calculations are performed to investigate compositional effects on structural properties as well as Oxygen Reduction Reaction kinetics and poisoning effects. High symmetry A(32)-B(6) clusters are studied to investigate structural properties. From these structures binding energies of hydroxyl and carbon monoxide are studied on a range of sites on the surface of the clusters. Promising results are obtained suggesting that the bimetallic Pt-Ti nanoalloys may exhibit enhanced properties compared to pure platinum catalysts.

Finite size effects on the experimental observables of the Glauber model: a theoretical and experimental investigation

NASA Astrophysics Data System (ADS)

Vindigni, A.; Bogani, L.; Gatteschi, D.; Sessoli, R.; Rettori, A.; Novak, M. A.

2004-05-01

We investigate the relaxation time, τ, of a dilute Glauber kinetic Ising chain obtained by ac susceptibility and SQUID magnetometry on a Co(II)-organic radical Ising 1D ferrimagnet doped with Zn(II). Theoretically we predicted a crossover in the temperature-dependence of τ, when the average segment is of the same order of the correlation length. Comparing the experimental results with theory we conclude that in the investigted temperature range the correlation length exceeds the finite length also in the pure sample.

Theoretical study of the electric dipole moment function of the ClO molecule

NASA Technical Reports Server (NTRS)

Pettersson, L. G. M.; Langhoff, S. R.; Chong, D. P.

1986-01-01

The potential energy function and electric dipole moment function (EDMF) are computed for ClO X 2Pi using several different techniques to include electron correlation. The EDMF is used to compute Einstein coefficients, vibrational lifetimes, and dipole moments in higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 + or - 2 per sq cm atm determined from infrared heterodyne spectroscopy. The theoretical methods used include SCF, CASSCF, multireference singles plus doubles configuration interaction (MRCI) and contracted CI, coupled pair functional (CPF), and a modified version of the CPF method. The results obtained using the different methods are critically compared.

Experimental Results Obtained with Air Liquide Cold Compression System: CERN LHC and SNS Projects

NASA Astrophysics Data System (ADS)

Delcayre, F.; Courty, J.-C.; Hamber, F.; Hilbert, B.; Monneret, E.; Toia, J.-L.

2006-04-01

Large scale collider facilities will make intensive use of superconducting magnets, operating below 2.0 K. This dictates high-capacity refrigeration systems operating below 2.0 K. These systems, making use of cryogenic centrifugal compressors in a series arrangement with room temperature screw compressors will be coupled to a refrigerator, providing a certain power at 4.5 K. A first Air Liquide Cold Compression System (CCS) unit was built and delivered to CERN in 2001. Installed at the beginning of 2002, it was commissioned and tested successfully during year 2002. A series of four sets of identical CCS were then tested in 2004. Another set of four cryogenic centrifugal compressors (CCC) has been delivered to Thomas Jefferson National Accelerator Facility (JLAB) for the Spallation Neutron Source (SNS) in 2002. These compressors were tested and commissioned from December 2004 to July 2005. The experimental results obtained with these systems will be presented and discussed: the characteristics of the CCC will be detailed. The principles of control for the CCC in series will be detailed.

Game Theoretic Approach to Post-Docked Satellite Control

NASA Technical Reports Server (NTRS)

Hiramatsu, Takashi; Fitz-Coy, Norman G.

2007-01-01

This paper studies the interaction between two satellites after docking. In order to maintain the docked state with uncertainty in the motion of the target vehicle, a game theoretic controller with Stackelberg strategy to minimize the interaction between the satellites is considered. The small perturbation approximation leads to LQ differential game scheme, which is validated to address the docking interactions between a service vehicle and a target vehicle. The open-loop solution are compared with Nash strategy, and it is shown that less control efforts are obtained with Stackelberg strategy.

Theoretical and subjective bit assignments in transform picture

NASA Technical Reports Server (NTRS)

Jones, H. W., Jr.

1977-01-01

It is shown that all combinations of symmetrical input distributions with difference distortion measures give a bit assignment rule identical to the well-known rule for a Gaussian input distribution with mean-square error. Published work is examined to show that the bit assignment rule is useful for transforms of full pictures, but subjective bit assignments for transform picture coding using small block sizes are significantly different from the theoretical bit assignment rule. An intuitive explanation is based on subjective design experience, and a subjectively obtained bit assignment rule is given.

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.

Control Theoretic Modeling and Generated Flow Patterns of a Fish-Tail Robot

NASA Astrophysics Data System (ADS)

Massey, Brian; Morgansen, Kristi; Dabiri, Dana

2003-11-01

Many real-world engineering problems involve understanding and manipulating fluid flows. One of the challenges to further progress in the area of active flow control is the lack of appropriate models that are amenable to control-theoretic studies and algorithm design and also incorporate reasonably realistic fluid dynamic effects. We focus here on modeling and model-verification of bio-inspired actuators (fish-fin type structures) used to control fluid dynamic artifacts that will affect speed, agility, and stealth of Underwater Autonomous Vehicles (UAVs). Vehicles using fish-tail type systems are more maneuverable, can turn in much shorter and more constrained spaces, have lower drag, are quieter and potentially more efficient than those using propellers. We will present control-theoretic models for a simple prototype coupled fluid and mechanical actuator where fluid effects are crudely modeled by assuming only lift, drag, and added mass, while neglecting boundary effects. These models will be tested with different control input parameters on an experimental fish-tail robot with the resulting flow captured with DPIV. Relations between the model, the control function choices, the obtained thrust and drag, and the corresponding flow patterns will be presented and discussed.

Development of theoretical models of integrated millimeter wave antennas

NASA Technical Reports Server (NTRS)

Yngvesson, K. Sigfrid; Schaubert, Daniel H.

1991-01-01

Extensive radiation patterns for Linear Tapered Slot Antenna (LTSA) Single Elements are presented. The directivity of LTSA elements is predicted correctly by taking the cross polarized pattern into account. A moment method program predicts radiation patterns for air LTSAs with excellent agreement with experimental data. A moment method program was also developed for the task LTSA Array Modeling. Computations performed with this program are in excellent agreement with published results for dipole and monopole arrays, and with waveguide simulator experiments, for more complicated structures. Empirical modeling of LTSA arrays demonstrated that the maximum theoretical element gain can be obtained. Formulations were also developed for calculating the aperture efficiency of LTSA arrays used in reflector systems. It was shown that LTSA arrays used in multibeam systems have a considerable advantage in terms of higher packing density, compared with waveguide feeds. Conversion loss of 10 dB was demonstrated at 35 GHz.

High viscosity environments: an unexpected route to obtain true atomic resolution with atomic force microscopy.

PubMed

Weber, Stefan A L; Kilpatrick, Jason I; Brosnan, Timothy M; Jarvis, Suzanne P; Rodriguez, Brian J

2014-05-02

Atomic force microscopy (AFM) is widely used in liquid environments, where true atomic resolution at the solid-liquid interface can now be routinely achieved. It is generally expected that AFM operation in more viscous environments results in an increased noise contribution from the thermal motion of the cantilever, thereby reducing the signal-to-noise ratio (SNR). Thus, viscous fluids such as ionic and organic liquids have been generally avoided for high-resolution AFM studies despite their relevance to, e.g. energy applications. Here, we investigate the thermal noise limitations of dynamic AFM operation in both low and high viscosity environments theoretically, deriving expressions for the amplitude, phase and frequency noise resulting from the thermal motion of the cantilever, thereby defining the performance limits of amplitude modulation, phase modulation and frequency modulation AFM. We show that the assumption of a reduced SNR in viscous environments is not inherent to the technique and demonstrate that SNR values comparable to ultra-high vacuum systems can be obtained in high viscosity environments under certain conditions. Finally, we have obtained true atomic resolution images of highly ordered pyrolytic graphite and mica surfaces, thus revealing the potential of high-resolution imaging in high viscosity environments.

High viscosity environments: an unexpected route to obtain true atomic resolution with atomic force microscopy

NASA Astrophysics Data System (ADS)

Weber, Stefan A. L.; Kilpatrick, Jason I.; Brosnan, Timothy M.; Jarvis, Suzanne P.; Rodriguez, Brian J.

2014-05-01

Atomic force microscopy (AFM) is widely used in liquid environments, where true atomic resolution at the solid-liquid interface can now be routinely achieved. It is generally expected that AFM operation in more viscous environments results in an increased noise contribution from the thermal motion of the cantilever, thereby reducing the signal-to-noise ratio (SNR). Thus, viscous fluids such as ionic and organic liquids have been generally avoided for high-resolution AFM studies despite their relevance to, e.g. energy applications. Here, we investigate the thermal noise limitations of dynamic AFM operation in both low and high viscosity environments theoretically, deriving expressions for the amplitude, phase and frequency noise resulting from the thermal motion of the cantilever, thereby defining the performance limits of amplitude modulation, phase modulation and frequency modulation AFM. We show that the assumption of a reduced SNR in viscous environments is not inherent to the technique and demonstrate that SNR values comparable to ultra-high vacuum systems can be obtained in high viscosity environments under certain conditions. Finally, we have obtained true atomic resolution images of highly ordered pyrolytic graphite and mica surfaces, thus revealing the potential of high-resolution imaging in high viscosity environments.

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

PubMed

Lüdecke, Daniel

2014-10-01

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. 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. 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. 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.

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

NASA Astrophysics Data System (ADS)

Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

2012-10-01

This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph2Tz) and some oligomeric derivatives. Ph2Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

Ethylenediammonium dication: H-bonded complexes with terephthalate, chloroacetate, phosphite, selenite and sulfamate anions. Detailed vibrational spectroscopic and theoretical studies of ethylenediammonium terephthalate

NASA Astrophysics Data System (ADS)

Marchewka, M. K.; Drozd, M.

2012-12-01

Crystalline complexes between ethylenediammonium dication and terephthalate, chloroacetate, phosphite, selenite and sulfamate anions were obtained by slow evaporation from water solution method. Room temperature powder infrared and Raman measurements were carried out. For ethylenediammonium terephthalate theoretical calculations of structure were performed by two ways: ab-initio HF and semiempirical PM3. In this case the PM3 method gave more accurate structure (closer to X-ray results). The additional PM3 calculations of vibrational spectra were performed. On the basis theoretical approach and earlier vibrational studies of similar compounds the vibrational assignments for observed bands have been proposed. All compounds were checked for second harmonic generation (SHG).

Theoretical study on the ultra-narrow bandwidth tunable atomic filter with electromagnetically induced transparency

NASA Astrophysics Data System (ADS)

Liu, Yang; Li, Shu-qing; Feng, Zhong-ying; Liu, Xiao-fei; Gao, Jin-yue

2016-12-01

To obtain the weak signal light detection from the high background noise, we present a theoretical study on the ultra-narrow bandwidth tunable atomic filter with electromagnetically induced transparency. In a three-level Λ -type atomic system in the rubidium D1 line, the bandwidth of the EIT atomic filter is narrowed to ~6.5 \\text{MHz} . And the single peak transmission of the filter can be up to 86% . Moreover, the transmission wavelength can be tuned by changing the coupling light frequency. This theoretical scheme can also be applied to other alkali atomic systems.

Combined Theoretical and Experimental Study of Refractive Indices of Water-Acetonitrile-Salt Systems.

PubMed

An, Ni; Zhuang, Bilin; Li, Minglun; Lu, Yuyuan; Wang, Zhen-Gang

2015-08-20

We propose a simple theoretical formula for describing the refractive indices in binary liquid mixtures containing salt ions. Our theory is based on the Clausius-Mossotti equation; it gives the refractive index of the mixture in terms of the refractive indices of the pure liquids and the polarizability of the ionic species, by properly accounting for the volume change upon mixing. The theoretical predictions are tested by extensive experimental measurements of the refractive indices for water-acetonitrile-salt systems for several liquid compositions, different salt species, and a range of salt concentrations. Excellent agreement is obtained in all cases, especially at low salt concentrations, with no fitting parameters. A simplified expression of the refractive index for low salt concentration is also given, which can be the theoretical basis for determination of salt concentration using refractive index measurements.

Comparisons Between Experimental and Semi-theoretical Cutting Forces of CCS Disc Cutters

NASA Astrophysics Data System (ADS)

Xia, Yimin; Guo, Ben; Tan, Qing; Zhang, Xuhui; Lan, Hao; Ji, Zhiyong

2018-05-01

This paper focuses on comparisons between the experimental and semi-theoretical forces of CCS disc cutters acting on different rocks. The experimental forces obtained from LCM tests were used to evaluate the prediction accuracy of a semi-theoretical CSM model. The results show that the CSM model reliably predicts the normal forces acting on red sandstone and granite, but underestimates the normal forces acting on marble. Some additional LCM test data from the literature were collected to further explore the ability of the CSM model to predict the normal forces acting on rocks of different strengths. The CSM model underestimates the normal forces acting on soft rocks, semi-hard rocks and hard rocks by approximately 38, 38 and 10%, respectively, but very accurately predicts those acting on very hard and extremely hard rocks. A calibration factor is introduced to modify the normal forces estimated by the CSM model. The overall trend of the calibration factor is characterized by an exponential decrease with increasing rock uniaxial compressive strength. The mean fitting ratios between the normal forces estimated by the modified CSM model and the experimental normal forces acting on soft rocks, semi-hard rocks and hard rocks are 1.076, 0.879 and 1.013, respectively. The results indicate that the prediction accuracy and the reliability of the CSM model have been improved.

Characterization and comparison of perezone with some analogues. Experimental and theoretical study

NASA Astrophysics Data System (ADS)

Escobedo-González, Rene Gerardo; Bahena, Luis; Arias Tellez, José Luis; Hinojosa Torres, Jaime; Ruvalcaba, Rene Miranda; Aceves-Hernández, Juan Manuel

2015-10-01

Perezone had been used for centuries in the traditional Mexican medicine, it is useful and a handful of illness. Perezone and other derivatives also present activity against certain lines of cancer, such as the myeloblastoid leukemia cell line K-562 and carcinoma cell lines (PC-3 and SKLU-1) with IC50 <10 μM. Perezone and isoperezone have shown the major cytotoxic potency. Characterization of perezone was carried out by UV-Visible, IR, DSC, TGA and powder X-ray diffraction, as well as docking studies using caspase-3 structures as receptors. Theoretical studies for optimizing the geometry of perezone were carried out and the results compared with values of single crystal X-ray diffraction. The experimental values of atomic distances, angles and dihedral angles are in good agreement with the theoretical values. Interaction of perezone with the cysteine catalytic site with the caspase-3 was found in the docking studies. A docking study of perezone, with horminone, thymoquinone and isoperezone as ligands and the protein apoptein, caspase-3 as receptor, was carried to demonstrate that the hindrance steric factor, chemical structure and the functional groups are important in the biological activity of these natural products. The docking score energetic values are in good agreement with the experimental cytotoxic results obtained from the experiments when perezone and analogues were studied in different types of cancer.

Theoretical mechanisms for solar eruptions

NASA Astrophysics Data System (ADS)

Lin, Jun

This thesis presents new theoretical models of solar eruptions which are derived from older models that involve a loss of equilibrium of the Sun's coronal magnetic field. These models consist of a magnetic flux rope nested within an arcade of magnetic loop. Prior to an eruption, the flux rope floats in the corona under a balance between magnetic compression and tension forces. When an eruption occurs, the magnetic compression exceeds the magnetic tension and causes the flux rope to be thrown outwards, away from the Sun. Three important factors which impact the occurrence and evolution of the eruptive processes are investigated. These factors are magnetic reconnection, new emerging flux, and the large scale curvature of the flux rope. First, our new results confirm that in the absence of reconnection, magnetic tension in two-dimensional configuration is always strong enough to prevent escape of the flux rope to infinity after it erupts. However, only a relatively small reconnection rate is needed to allow the flux rope to escape to infinity. Specifically, for a coronal density model that decreases exponentially with height we find that average Alfvén Mach number MA for the inflow into the reconnection site can be as small as M A = 0.005 and still be fast enough to give a plausible eruption. The best fit to observations is obtained by assuming an inflow rate on the order of MA ~ 0.1. Second, we have found that the emergence of new flux system in the vicinity of a preexisting flux rope can cause a loss of ideal-MHD equilibrium under certain circumstances. But the circumstances which lead to eruption are much richer and more complicated than commonly described in the existing literatures. Our model results suggest that the actual circumstances leading to an eruption are sensitive, not only to the polarity of the emerging region, but to several other parameters, such as its strength, distance, and area as well. The results also indicate that in general there is no

A theoretical study of the structure and thermochemical properties of alkali metal fluoroplumbates MPbF3.

PubMed

Boltalin, A I; Korenev, Yu M; Sipachev, V A

2007-07-19

Molecular constants of MPbF3 (M=Li, Na, K, Rb, and Cs) were calculated theoretically at the MP2(full) and B3LYP levels with the SDD (Pb, K, Rb, and Cs) and cc-aug-pVQZ (F, Li, and Na) basis sets to determine the thermochemical characteristics of the substances. Satisfactory agreement with experiment was obtained, including the unexpected nonmonotonic dependence of substance dissociation energies on the alkali metal atomic number. The bond lengths of the theoretical CsPbF3 model were substantially elongated compared with experimental estimates, likely because of errors in both theoretical calculations and electron diffraction data processing.

Theoretical Analysis on Mechanical Deformation of Membrane-Based Photomask Blanks

NASA Astrophysics Data System (ADS)

Marumoto, Kenji; Aya, Sunao; Yabe, Hedeki; Okada, Tatsunori; Sumitani, Hiroaki

2012-04-01

Membrane-based photomask is used in proximity X-ray lithography including that in LIGA (Lithographie, Galvanoformung und Abformung) process, and near-field photolithography. In this article, out-of-plane deformation (OPD) and in-plane displacement (IPD) of membrane-based photomask blanks are theoretically analyzed to obtain the mask blanks with flat front surface and low stress absorber film. First, we derived the equations of OPD and IPD for the processing steps of membrane-based photomask such as film deposition, back-etching and bonding, using a theory of symmetrical bending of circular plates with a coaxial circular hole and that of deformation of cylinder under hydrostatic pressure. The validity of the equations was proved by comparing the calculation results with experimental ones. Using these equations, we investigated the relation between the geometry of the mask blanks and the distortions generally, and gave the criterion to attain the flat front surface. Moreover, the absorber stress-bias required to obtain zero-stress on finished mask blanks was also calculated and it has been found that only little stress-bias was required for adequate hole size of support plate.

Introduction to Theoretical Modelling

NASA Astrophysics Data System (ADS)

Davis, Matthew J.; Gardiner, Simon A.; Hanna, Thomas M.; Nygaard, Nicolai; Proukakis, Nick P.; Szymańska, Marzena H.

2013-02-01

We briefly overview commonly encountered theoretical notions arising in the modelling of quantum gases, intended to provide a unified background to the `language' and diverse theoretical models presented elsewhere in this book, and aimed particularly at researchers from outside the quantum gases community.

Experimental and theoretical investigations of the kinetics and mechanism of the Cl + 4-hydroxy-4-methyl-2-pentanone reaction

NASA Astrophysics Data System (ADS)

Aslan, L.; Priya, A. Mano; Sleiman, C.; Zeineddine, M. N.; Coddeville, P.; Fittschen, C.; Ballesteros, B.; Canosa, A.; Senthilkumar, L.; El Dib, G.; Tomas, A.

2017-10-01

The reaction of 4-hydroxy-4-methyl-2-pentanone (4H4M2P) with Cl atoms was studied for the first time experimentally and theoretically. Relative kinetic measurements were carried out at room temperature and 1 bar of synthetic air/N2 in two different environmental chambers: a 300 L Teflon bag and a 16 L borosilicate glass cell. Reactants, reference compounds and products were monitored either by IR absorption or by GC-FID. Theoretical calculations were performed using the density functional theory method at BH&HLYP level of theory for twelve hydrogen abstraction pathways. The individual rate coefficients for the most favorable H-abstraction pathways were calculated by canonical variational theory using small curvature tunneling method at 298 K. An average experimental rate coefficient of (7.4 ± 0.6) × 10-11 cm3 molecule-1 s-1 was obtained at 298 K, in good agreement with the theoretical rate coefficient. The branching ratios for each reaction channel were evaluated theoretically from the individual rate coefficients of the identified channels. The H-atom abstracted on the -CH2 group appeared to be the dominant channel with a small barrier height. Formaldehyde, acetic acid, HCl, CO2 and CO were identified by IR as the major primary products. The obtained results are presented and discussed in terms of structure-reactivity relationships. A mechanism is suggested for the formation of the observed products. The atmospheric implications of the studied reaction are presented and more particularly, the lifetime of 4H4M2P towards Cl atoms is evaluated to be about 3 days.

Skylab S-193 radar altimeter experiment analyses and results

NASA Technical Reports Server (NTRS)

Brown, G. S. (Editor)

1977-01-01

The design of optimum filtering procedures for geoid recovery is discussed. Statistical error bounds are obtained for pointing angle estimates using average waveform data. A correlation of tracking loop bandwidth with magnitude of pointing error is established. The impact of ocean currents and precipitation on the received power are shown to be measurable effects. For large sea state conditions, measurements of sigma 0 deg indicate a distinct saturation level of about 8 dB. Near-nadir less than 15 deg values of sigma 0 deg are also presented and compared with theoretical models. Examination of Great Salt Lake Desert scattering data leads to rejection of a previously hypothesized specularly reflecting surface. Pulse-to-pulse correlation results are in agreement with quasi-monochromatic optics theoretical predictions and indicate a means for estimating direction of pointing error. Pulse compression techniques for and results of estimating significant waveheight from waveform data are presented and are also shown to be in good agreement with surface truth data. A number of results pertaining to system performance are presented.

Theoretical investigation of the molecular structure of the isoquercitrin molecule

NASA Astrophysics Data System (ADS)

Cornard, J. P.; Boudet, A. C.; Merlin, J. C.

1999-09-01

Isoquercitrin is a glycosilated flavonoid that has received a great deal of attention because of its numerous biological effects. We present a theoretical study on isoquercitrin using both empirical (Molecular Mechanics (MM), with MMX force field) and quantum chemical (AM1 semiempirical method) techniques. The most stable structures of the molecule obtained by MM calculations have been used as input data for the semiempirical treatment. The position and orientation of the glucose moiety with regard to the remainder of the molecule have been investigated. The flexibility of isoquercitrin principally lies in rotations around the inter-ring bond and the sugar link. In order to know the structural modifications generated by the substitution by a sugar, geometrical parameters of quercetin (aglycon) and isoquercitrin have been compared. The good accordance between theoretical and experimental electronic spectra permits to confirm the reliability of the structural model.

Application of a theoretical model to evaluate COPD disease management

PubMed Central

2010-01-01

Background Disease management programmes are heterogeneous in nature and often lack a theoretical basis. An evaluation model has been developed in which theoretically driven inquiries link disease management interventions to outcomes. The aim of this study is to methodically evaluate the impact of a disease management programme for patients with chronic obstructive pulmonary disease (COPD) on process, intermediate and final outcomes of care in a general practice setting. Methods A quasi-experimental research was performed with 12-months follow-up of 189 COPD patients in primary care in the Netherlands. The programme included patient education, protocolised assessment and treatment of COPD, structural follow-up and coordination by practice nurses at 3, 6 and 12 months. Data on intermediate outcomes (knowledge, psychosocial mediators, self-efficacy and behaviour) and final outcomes (dyspnoea, quality of life, measured by the CRQ and CCQ, and patient experiences) were obtained from questionnaires and electronic registries. Results Implementation of the programme was associated with significant improvements in dyspnoea (p < 0.001) and patient experiences (p < 0.001). No significant improvement was found in mean quality of life scores. Improvements were found in several intermediate outcomes, including investment beliefs (p < 0.05), disease-specific knowledge (p < 0.01; p < 0.001) and medication compliance (p < 0.01). Overall, process improvement was established. The model showed associations between significantly improved intermediate outcomes and improvements in quality of life and dyspnoea. Conclusions The application of a theory-driven model enhances the design and evaluation of disease management programmes aimed at improving health outcomes. This study supports the notion that a theoretical approach strengthens the evaluation designs of complex interventions. Moreover, it provides prudent evidence that the implementation of COPD disease management programmes can

A theoretical framework for modeling dilution enhancement of non-reactive solutes in heterogeneous porous media.

PubMed

de Barros, F P J; Fiori, A; Boso, F; Bellin, A

2015-01-01

Spatial heterogeneity of the hydraulic properties of geological porous formations leads to erratically shaped solute clouds, thus increasing the edge area of the solute body and augmenting the dilution rate. In this study, we provide a theoretical framework to quantify dilution of a non-reactive solute within a steady state flow as affected by the spatial variability of the hydraulic conductivity. Embracing the Lagrangian concentration framework, we obtain explicit semi-analytical expressions for the dilution index as a function of the structural parameters of the random hydraulic conductivity field, under the assumptions of uniform-in-the-average flow, small injection source and weak-to-mild heterogeneity. Results show how the dilution enhancement of the solute cloud is strongly dependent on both the statistical anisotropy ratio and the heterogeneity level of the porous medium. The explicit semi-analytical solution also captures the temporal evolution of the dilution rate; for the early- and late-time limits, the proposed solution recovers previous results from the literature, while at intermediate times it reflects the increasing interplay between large-scale advection and local-scale dispersion. The performance of the theoretical framework is verified with high resolution numerical results and successfully tested against the Cape Cod field data. Copyright © 2015 Elsevier B.V. All rights reserved.

Paternity tests in Mexico: Results obtained in 3005 cases.

PubMed

García-Aceves, M E; Romero Rentería, O; Díaz-Navarro, X X; Rangel-Villalobos, H

2018-04-01

National and international reports regarding the paternity testing activity scarcely include information from Mexico and other Latin American countries. Therefore, we report different results from the analysis of 3005 paternity cases analyzed during a period of five years in a Mexican paternity testing laboratory. Motherless tests were the most frequent (77.27%), followed by trio cases (20.70%); the remaining 2.04% included different cases of kinship reconstruction. The paternity exclusion rate was 29.58%, higher but into the range reported by the American Association of Blood Banks (average 24.12%). We detected 65 mutations, most of them involving one-step (93.8% and the remaining were two-step mutations (6.2%) thus, we were able to estimate the paternal mutation rate for 17 different STR loci: 0.0018 (95% CI 0.0005-0.0047). Five triallelic patterns and 12 suspected null alleles were detected during this period; however, re-amplification of these samples with a different Human Identification (HID) kit confirmed the homozygous genotypes, which suggests that most of these exclusions actually are one-step mutations. HID kits with ≥20 STRs detected more exclusions, diminishing the rate of inconclusive results with isolated exclusions (<3 loci), and leading to higher paternity indexes (PI). However, the Powerplex 21 kit (20 STRs) and Powerplex Fusion kit (22 STRs) offered similar PI (p = 0.379) and average number of exclusions (PE) (p = 0.339) when a daughter was involved in motherless tests. In brief, besides to report forensic parameters from paternity tests in Mexico, results describe improvements to solve motherless paternity tests using HID kits with ≥20 STRs instead of one including 15 STRs. Copyright © 2018 Elsevier Ltd and Faculty of Forensic and Legal Medicine. All rights reserved.

An Experimental and Theoretical Study of Nitrogen-Broadened Acetylene Lines

NASA Technical Reports Server (NTRS)

Thibault, Franck; Martinez, Raul Z.; Bermejo, Dionisio; Ivanov, Sergey V.; Buzykin, Oleg G.; Ma, Qiancheng

2014-01-01

We present experimental nitrogen-broadening coefficients derived from Voigt profiles of isotropic Raman Q-lines measured in the 2 band of acetylene (C2H2) at 150 K and 298 K, and compare them to theoretical values obtained through calculations that were carried out specifically for this work. Namely, full classical calculations based on Gordon's approach, two kinds of semi-classical calculations based on Robert Bonamy method as well as full quantum dynamical calculations were performed. All the computations employed exactly the same ab initio potential energy surface for the C2H2N2 system which is, to our knowledge, the most realistic, accurate and up-to-date one. The resulting calculated collisional half-widths are in good agreement with the experimental ones only for the full classical and quantum dynamical methods. In addition, we have performed similar calculations for IR absorption lines and compared the results to bibliographic values. Results obtained with the full classical method are again in good agreement with the available room temperature experimental data. The quantum dynamical close-coupling calculations are too time consuming to provide a complete set of values and therefore have been performed only for the R(0) line of C2H2. The broadening coefficient obtained for this line at 173 K and 297 K also compares quite well with the available experimental data. The traditional Robert Bonamy semi-classical formalism, however, strongly overestimates the values of half-width for both Qand R-lines. The refined semi-classical Robert Bonamy method, first proposed for the calculations of pressure broadening coefficients of isotropic Raman lines, is also used for IR lines. By using this improved model that takes into account effects from line coupling, the calculated semi-classical widths are significantly reduced and closer to the measured ones.

Analysis of Meteorological Data Obtained During Flight in a Supercooled Stratiform Cloud of High Liquid-Water Content

NASA Technical Reports Server (NTRS)

Perkins, Porter J.; Kline, Dwight B.

1951-01-01

Flight icing-rate data obtained in a dense and. abnormally deep supercooled stratiform cloud system indicated the existence of liquid-water contents generally exceeding values in amount and extent previously reported over the midwestern sections of the United States. Additional information obtained during descent through a part of the cloud system indicated liquid-water contents that significantly exceeded theoretical values, especially near the middle of the cloud layer.. The growth of cloud droplets to sizes that resulted in sedimentation from the upper portions of the cloud is considered to be a possible cause of the high water contents near the center of the cloud layer. Flight measurements of the vertical temperature distribution in the cloud layer indicated a rate of change of temperature with altitude exceeding that of the moist adiabatic lapse rate. This excessive rate of change is considered to have contributed to the severity of the condition.

Dipole moments and solvatochromism of metal complexes: principle photophysical and theoretical approach.

PubMed

Loukova, Galina V; Milov, Alexey A; Vasiliev, Vladimir P; Minkin, Vladimir I

2016-07-21

For metal-based compounds, the ground- and excited-state dipole moments and the difference thereof are, for the first time, obtained both experimentally and theoretically using solvatochromic equations and DFT/B3LYP/QZVP calculations. The approach is suggested to be promising and easily accessible, and can be universal to elucidate the electronic properties of metal-based compounds.

Feasibility and accuracy of molecular testing in specimens obtained with small biopsy forceps: comparison with the results of surgical specimens.

PubMed

Oki, Masahide; Yatabe, Yasushi; Saka, Hideo; Kitagawa, Chiyoe; Kogure, Yoshihito; Ichihara, Shu; Moritani, Suzuko

2015-01-01

During bronchoscopy, small biopsy forceps are increasingly used for the diagnosis of peripheral pulmonary lesions. However, it is unclear whether the formalin-fixed paraffin-embedded specimens sampled with the small biopsy forceps are suitable for the determination of genotypes which become indispensable for the management decision regarding patients with non-small cell lung cancer. The aim of this study was to evaluate the feasibility and accuracy of molecular testing in the specimens obtained with 1.5-mm small biopsy forceps. We examined specimens in 91 patients, who were enrolled in our previous 3 studies on the usefulness of thin bronchoscopes and given a diagnosis of non-small cell lung cancer by bronchoscopy with the 1.5-mm biopsy forceps, and then underwent surgical resection. An experienced pathologist examined paraffin-embedded specimens obtained by bronchoscopic biopsy or surgical resection in a blind fashion on epidermal growth factor receptor (EGFR) mutations, anaplastic lymphoma kinase (ALK) rearrangements and KRAS mutations. Twenty-five (27%), 2 (2%) and 5 (5%) patients had an EGFR mutation, ALK rearrangement and KRAS mutation, respectively, based on the results in surgical specimens. EGFR, ALK and KRAS testing with bronchoscopic specimens was feasible in 82 (90%), 86 (95%) and 83 (91%) patients, respectively. If molecular testing was feasible, the accuracy of EGFR, ALK and KRAS testing with bronchoscopic specimens for the results with surgical specimens was 98, 100 and 98%, respectively. The results of molecular testing in the formalin-fixed paraffin-embedded specimens obtained with the small forceps, in which the genotype could be evaluated, correlated well with those in surgically resected specimens.

Theoretical and experimental study on the Nd:YAG/BaWO4/KTP yellow laser generating 8.3 W output power.

PubMed

Cong, Zhenhua; Zhang, Xingyu; Wang, Qingpu; Liu, Zhaojun; Chen, Xiaohan; Fan, Shuzhen; Zhang, Xiaolei; Zhang, Huaijin; Tao, Xutang; Li, Shutao

2010-06-07

A diode-side-pumped actively Q-switched intracavity frequency-doubled Nd:YAG/BaWO(4)/KTP Raman laser is studied experimentally and theoretically. Rate equations are used to analyze the Q-switched yellow laser by considering the transversal distributions of the intracavity photon density and the inversion population density. An 8.3 W 590 nm laser is obtained with a 125.8 W 808 nm pump power and a 15 kHz pulse repetition frequency. The corresponding optical conversion efficiency from diode laser to yellow laser is 6.57%, much higher than that of the former reported side-pumped yellow laser. The output powers with respect to the incident pump power are in agreement with the theoretical results on the whole.

Theoretical and experimental studies of electronic, optical and luminescent properties for Tb-based garnet materials

NASA Astrophysics Data System (ADS)

Ding, Shoujun; Zhang, Haotian; Dou, Renqin; Liu, Wenpeng; Sun, Dunlu; Zhang, Qingli

2018-07-01

Terbium-aluminum (Tb3Al5O12: TAG) as well as Terbium-scandium-aluminum (Tb3Sc2Al3O12: TSAG) garnet materials have attracted tremendous attention around the world owing to their multifunctional applications. However, the electronic structure, optical and luminescent properties for TAG and TSAG are still requiring elucidation. To solve these intriguing problems, firstly, a systematic theoretical calculation based on the density functional theory methods were carried out on them and their electronic structure and optical properties were obtained. The calculated results indicating that both TAG and TSAG belongs to direct band gap materials category with band gap of 4.46 and 4.05 eV, respectively. Secondly, we compared the calculated results with the experimental results (including band gap, refractive index and reflectivity) and found that they were in good coincident. Lastly, we investigated the luminescence properties of TSAG and evaluated its probability for using as visible phosphor and laser matrix. In addition, a Judd-Ofelt theory calculation was performed on TSAG to reveal the radioactive transition of Tb-4f configuration and the three Judd-Ofelt intense parameters were obtained to be 4.47, 1.37 and 4.23 × 10-20 cm2, respectively. All of the obtained results can provide an essential understanding of TAG and TSAG garnet materials and also useful for the further exploration of them.

First results obtained within the European 'LAMA' programme (Large Active Mirrors in Aluminium)

NASA Astrophysics Data System (ADS)

Rozelot, J.-P.

1993-11-01

To investigate the feasibility of large size aluminum mirrors, studies have been undertaken in cooperation with European Southern Observatory (ESO), in the framework of a European program. The first phase, which is just now ended, addressed the following items: (1) tests to select the best aluminum alloy, (2) aluminum welding, homogeneity and stability, (3) aluminum high-precision machining, (4) nickel coating, (5) polishing of the nickel layer, (6) active optics. Furthermore, tests have been conducted to demonstrate that the quality of the mirrors is not altered at various temperatures and after a large number of aluminizing and cleaning cycles (corresponding to about 50 years' life). The mirror shape (whose specifications are fully compliant with those of the Very Large Telescope (VLT), as the program is conducted in cooperation with ESO) was computed under several causes of deformations: evidencing gravity as the predominant effect, and very low distortions as the high thermal conductivity limits the thermal transverse gradient to 0.025 C. Results show that it is quite possible to obtain high optical quality mirrors, mainly due to recent progress both in metallurgical processes (high precision machining -7 microns rms-) and active optics, that permit to correct residual aberrations of the surface. Such an alternative to classical glass mirrors will presently stand as a safe, economical solution that saves manufacturing time, for monolithic or segmented mirrors for innovative telescopes (e.g., lunar interferometric network).

Optical spectra obtained from amorphous films of rubrene: Evidence for predominance of twisted isomer

NASA Astrophysics Data System (ADS)

Kytka, M.; Gisslen, L.; Gerlach, A.; Heinemeyer, U.; Kováč, J.; Scholz, R.; Schreiber, F.

2009-06-01

In order to investigate the optical properties of rubrene we study the vibronic progression of the first absorption band (lowest π →π∗ transition). We analyze the dielectric function ɛ2 of rubrene in solution and thin films using the displaced harmonic oscillator model and derive all relevant parameters of the vibronic progression. The findings are supplemented by density functional calculations using B3LYP hybrid functionals. Our theoretical results for the molecule in two different conformations, i.e., with a twisted or planar tetracene backbone, are in very good agreement with the experimental data obtained for rubrene in solution and thin films. Moreover, a simulation based on the monomer spectrum and the calculated transition energies of the two conformations indicates that the thin film spectrum of rubrene is dominated by the twisted isomer.

Optical spectra obtained from amorphous films of rubrene: Evidence for predominance of twisted isomer.

PubMed

Kytka, M; Gisslen, L; Gerlach, A; Heinemeyer, U; Kovác, J; Scholz, R; Schreiber, F

2009-06-07

In order to investigate the optical properties of rubrene we study the vibronic progression of the first absorption band (lowest pi-->pi( *) transition). We analyze the dielectric function epsilon(2) of rubrene in solution and thin films using the displaced harmonic oscillator model and derive all relevant parameters of the vibronic progression. The findings are supplemented by density functional calculations using B3LYP hybrid functionals. Our theoretical results for the molecule in two different conformations, i.e., with a twisted or planar tetracene backbone, are in very good agreement with the experimental data obtained for rubrene in solution and thin films. Moreover, a simulation based on the monomer spectrum and the calculated transition energies of the two conformations indicates that the thin film spectrum of rubrene is dominated by the twisted isomer.

Theoretical and Monte Carlo optimization of a stacked three-layer flat-panel x-ray imager for applications in multi-spectral diagnostic medical imaging

NASA Astrophysics Data System (ADS)

Lopez Maurino, Sebastian; Badano, Aldo; Cunningham, Ian A.; Karim, Karim S.

2016-03-01

We propose a new design of a stacked three-layer flat-panel x-ray detector for dual-energy (DE) imaging. Each layer consists of its own scintillator of individual thickness and an underlying thin-film-transistor-based flat-panel. Three images are obtained simultaneously in the detector during the same x-ray exposure, thereby eliminating any motion artifacts. The detector operation is two-fold: a conventional radiography image can be obtained by combining all three layers' images, while a DE subtraction image can be obtained from the front and back layers' images, where the middle layer acts as a mid-filter that helps achieve spectral separation. We proceed to optimize the detector parameters for two sample imaging tasks that could particularly benefit from this new detector by obtaining the best possible signal to noise ratio per root entrance exposure using well-established theoretical models adapted to fit our new design. These results are compared to a conventional DE temporal subtraction detector and a single-shot DE subtraction detector with a copper mid-filter, both of which underwent the same theoretical optimization. The findings are then validated using advanced Monte Carlo simulations for all optimized detector setups. Given the performance expected from initial results and the recent decrease in price for digital x-ray detectors, the simplicity of the three-layer stacked imager approach appears promising to usher in a new generation of multi-spectral digital x-ray diagnostics.

Full kinetics investigation of the formation reaction of phosphonate esters in the gas-phase: a theoretical study.

PubMed

Kazemian, Mohammad Amin; Habibi-Khorassani, Sayyed Mostafa; Maghsoodlu, Malek Taher; Ebrahimi, Ali

2014-04-01

In the present work, the proposed multiple-mechanisms have been investigated theoretically for the reaction between triphenyl phosphite and dimethyl acetylenedicarboxylate in the presence of N-H acid such as aniline for generation of phosphonate esters using ab initio molecular orbital theory in gas phase. The profile of the potential energy surface was constructed at the HF/6-311G(d,p) level of theory. The kinetics of the gas phase reaction was studied by evaluating the reaction path of various mechanisms. Between 12 speculative proposed mechanisms {step₁, step₂ (with four possibilities), step₃ (with three possibilities), and step₄} only the third speculative mechanism was recognized as a desirable mechanism. Theoretical kinetics data involving k and E(a), activation (ΔG(‡), ΔS(‡) and ΔH(‡)), and thermodynamic parameters (ΔG°, ΔS° and ΔH°) were calculated for each step of the various mechanisms. Step₁ of the desirable mechanism was identified as the rate determining step. Comparison of the theoretical desirable mechanism with the rate law that has been previously obtained by UV spectrophotometry experiments indicated that the results are in good agreement.

A Theoretical Assessment of Regional Development Effects on the Demand for General Education

ERIC Educational Resources Information Center

Iwahashi, Roki

2007-01-01

This study addresses a prospective aspect of general education: through general education, people obtain information about returns to their future specific education, thereby enabling them to choose fields in which they excel. According to that property of education, this paper presents a theoretical framework as a basis for understanding effects…

Theoretical and experimental studies on vibrational and nonlinear optic properties of guanidinium 3-nitrobenzoate. Differences and similarity between guanidinium 3-nitrobenzoate and guanidinium 4-nitrobenzoate complexes

NASA Astrophysics Data System (ADS)

Drozd, Marek

2018-03-01

According to literature data two structures of guanidine with nitrobenzoic acids are known. For guanidinium 4-nitrobenzoate the detailed studies of X-ray structure, vibrational and theoretical properties were performed. This compound was classified as second harmonic generator with efficiency of 3.3 times that KDP, standard crystal. On the contrary to mentioned above results for the guanidinium 3-nitrobenzoate the basic X-ray diffraction study was performed, only. On the basis of established crystallographic results, the detailed investigation of geometry and vibrational properties were made on the basis of theoretical calculation. According to this data the equilibrium geometry of investigated molecule was established. On the basis of this calculation the detailed computational studies of vibrational properties were performed. The theoretical IR and Raman frequencies, intensities and PED analysis are presented. Additionally, the NBO charges, HOMO and LUMO shapes and NLO properties of titled crystal were calculated. On the basis of these results the crystal was classified as second order generator in NLO but with bigger efficiency that guanidinium 4-nitorobenzoate compound. The obtained data are compared with experimental crystallographic and vibrational results for real crystal of guanidinium 3-nitrobenzoate. Additionally, the theoretical vibrational spectra are compared with literature calculations of guanidinium 4-nitrobenzoate compound.

Theoretical investigation on the chemoselective N-heterocyclic carbene-catalyzed cross-benzoin reactions.

PubMed

Liu, Tao; Han, Shu-Min; Han, Ling-Li; Wang, Lu; Cui, Xiang-Yang; Du, Chong-Yang; Bi, Siwei

2015-03-28

A density functional theory study was performed to understand the detailed mechanisms of the cross-benzoin reactions catalyzed by N-heterocyclic carbene (NHC) species. Our theoretical study predicted that the first H-transfer operates with water in solution as a mediator, and the second H-transfer undergoes a concerted mechanism rather than a stepwise one. In addition, the chemoselectivity of the reactions studied in this work has been explored. P1 was obtained as a major product mainly due to the more stable intermediate formed by reaction of NHC with reactant R1. Different steric effects resulting from the fused six-membered ring in transition state TS7 and the fused five-membered ring in transition state TS13 are the origin leading to the chemoselectivity.

Theoretical study of strength of elastic-plastic water-saturated interface under constrained shear

NASA Astrophysics Data System (ADS)

Dimaki, Andrey V.; Shilko, Evgeny V.; Psakhie, Sergey G.

2016-11-01

This paper presents a theoretical study of shear strength of an elastic-plastic water-filled interface between elastic permeable blocks under compression. The medium is described within the discrete element method. The relationship between the stress-strain state of the solid skeleton and pore pressure of a liquid is described in the framework of the Biot's model of poroelasticity. The simulation demonstrates that shear strength of an elastic-plastic interface depends non-linearly on the values of permeability and loading to a great extent. We have proposed an empirical relation that approximates the obtained results of the numerical simulation in assumption of the interplay of dilation of the material and mass transfer of the liquid.

Ethylenediammonium dication: H-bonded complexes with terephthalate, chloroacetate, phosphite, selenite and sulfamate anions. Detailed vibrational spectroscopic and theoretical studies of ethylenediammonium terephthalate.

PubMed

Marchewka, M K; Drozd, M

2012-12-01

Crystalline complexes between ethylenediammonium dication and terephthalate, chloroacetate, phosphite, selenite and sulfamate anions were obtained by slow evaporation from water solution method. Room temperature powder infrared and Raman measurements were carried out. For ethylenediammonium terephthalate theoretical calculations of structure were performed by two ways: ab-initio HF and semiempirical PM3. In this case the PM3 method gave more accurate structure (closer to X-ray results). The additional PM3 calculations of vibrational spectra were performed. On the basis theoretical approach and earlier vibrational studies of similar compounds the vibrational assignments for observed bands have been proposed. All compounds were checked for second harmonic generation (SHG). Copyright © 2012 Elsevier B.V. All rights reserved.

Determination of pKa and the corresponding structures of quinclorac using combined experimental and theoretical approaches

NASA Astrophysics Data System (ADS)

Song, Dean; Sun, Huiqing; Jiang, Xiaohua; Kong, Fanyu; Qiang, Zhimin; Zhang, Aiqian; Liu, Huijuan; Qu, Jiuhui

2018-01-01

As an emerging environmental contaminant, the herbicide quinclorac has attracted much attention in recent years. However, a very fundamental issue, the acid dissociation of quinclorac has not yet to be studied in detail. Herein, the pKa value and the corresponding structures of quinclorac were systematically investigated using combined experimental and theoretical approaches. The experimental pKa of quinclorac was determined by the spectrophotometric method to be 2.65 at 25 °C with ionic strength of 0.05 M, and was corrected to be 2.56 at ionic strength of zero. The molecular structures of quinclorac were then located by employing the DFT calculation. The anionic quinclorac was directly located with the carboxylic group perpendicular to the aromatic ring, while neutral quinclorac was found to be the equivalent twin structures. The result was further confirmed by analyzing the UV/Vis and MS-MS2 spectra from both experimental and theoretical viewpoints. By employing the QSPR approach, the theoretical pKa of QCR was determined to be 2.50, which is excellent agreement with the experimental result obtained herein. The protonation of QCR at the carboxylic group instead of the quinoline structure was attributed to the weak electronegative property of nitrogen atom induced by the electron-withdrawing groups. It is anticipated that this work could not only help in gaining a deep insight into the acid dissociation of quinclorac but also offering the key information on its reaction and interaction with others.

Acidity and alkalinity in mine drainage: Theoretical considerations

USGS Publications Warehouse

Kirby, Carl S.; Cravotta,, Charles A.

2004-01-01

Acidity, net acidity, and net alkalinity are widely used parameters for the characterization of mine drainage, but these terms are not well defined and are often misunderstood. Incorrect interpretation of acidity, alkalinity, and derivative terms can lead to inadequate treatment design or poor regulatory decisions. We briefly explain derivations of theoretical expressions of three types of alkalinities (caustic, phenolphthalein, and total) and acidities (mineral, CO2, and total). Theoretically defined total alkalinity is closely analogous to measured alkalinity and presents few practical interpretation problems. Theoretically defined “CO2- acidity” is closely related to most standard titration methods used for mine drainage with an endpoint pH of 8.3, but it presents numerous interpretation problems, and it is unfortunately named because CO2 is intentionally driven off during titration of mine-drainage samples. Using the proton condition/massaction approach and employing graphs for visualization, we explore the concept of principal components and how to assign acidity contributions to solution species, including aqueous complexes, commonly found in mine drainage. We define a comprehensive theoretical definition of acidity in mine drainage on the basis of aqueous speciation at the sample pH and the capacity of these species to undergo hydrolysis to pH 8.3. This definition indicates the computed acidity in milligrams per liter (mg L-1 ) as CaCO3 (based on pH and analytical concentrations of dissolved FeIII , FeII , Mn, and Al in mg L-1 ): Aciditycomputed = 50. (10(3-pH) + 3.CFeIII/55.8 + 2.CFeII/55.8 + 2.CMn/54.9 + 3.CAl/27.0) underestimates contributions from HSO4 - and H+ , but overestimates the acidity due to Fe3+. These errors tend to approximately cancel each other. We demonstrate that “net alkalinity” is a valid mathematical construction based on theoretical definitions of alkalinity and acidity. We demonstrate that, for most mine-drainage solutions, a

Theoretical Analysis of the Mechanism of Fracture Network Propagation with Stimulated Reservoir Volume (SRV) Fracturing in Tight Oil Reservoirs.

PubMed

Su, Yuliang; Ren, Long; Meng, Fankun; Xu, Chen; Wang, Wendong

2015-01-01

Stimulated reservoir volume (SRV) fracturing in tight oil reservoirs often induces complex fracture-network growth, which has a fundamentally different formation mechanism from traditional planar bi-winged fracturing. To reveal the mechanism of fracture network propagation, this paper employs a modified displacement discontinuity method (DDM), mechanical mechanism analysis and initiation and propagation criteria for the theoretical model of fracture network propagation and its derivation. A reasonable solution of the theoretical model for a tight oil reservoir is obtained and verified by a numerical discrete method. Through theoretical calculation and computer programming, the variation rules of formation stress fields, hydraulic fracture propagation patterns (FPP) and branch fracture propagation angles and pressures are analyzed. The results show that during the process of fracture propagation, the initial orientation of the principal stress deflects, and the stress fields at the fracture tips change dramatically in the region surrounding the fracture. Whether the ideal fracture network can be produced depends on the geological conditions and on the engineering treatments. This study has both theoretical significance and practical application value by contributing to a better understanding of fracture network propagation mechanisms in unconventional oil/gas reservoirs and to the improvement of the science and design efficiency of reservoir fracturing.

Theoretical Analysis of the Mechanism of Fracture Network Propagation with Stimulated Reservoir Volume (SRV) Fracturing in Tight Oil Reservoirs

PubMed Central

Su, Yuliang; Ren, Long; Meng, Fankun; Xu, Chen; Wang, Wendong

2015-01-01

Stimulated reservoir volume (SRV) fracturing in tight oil reservoirs often induces complex fracture-network growth, which has a fundamentally different formation mechanism from traditional planar bi-winged fracturing. To reveal the mechanism of fracture network propagation, this paper employs a modified displacement discontinuity method (DDM), mechanical mechanism analysis and initiation and propagation criteria for the theoretical model of fracture network propagation and its derivation. A reasonable solution of the theoretical model for a tight oil reservoir is obtained and verified by a numerical discrete method. Through theoretical calculation and computer programming, the variation rules of formation stress fields, hydraulic fracture propagation patterns (FPP) and branch fracture propagation angles and pressures are analyzed. The results show that during the process of fracture propagation, the initial orientation of the principal stress deflects, and the stress fields at the fracture tips change dramatically in the region surrounding the fracture. Whether the ideal fracture network can be produced depends on the geological conditions and on the engineering treatments. This study has both theoretical significance and practical application value by contributing to a better understanding of fracture network propagation mechanisms in unconventional oil/gas reservoirs and to the improvement of the science and design efficiency of reservoir fracturing. PMID:25966285

Experimental and theoretical studies of Sub-THz detection using strained-Si FETs

NASA Astrophysics Data System (ADS)

Delgado Notario, J. A.; Javadi, E.; Clericò, V.; Fobelets, K.; Otsuji, T.; Diez, E.; Velázquez-Pérez, J. E.; Meziani, Y. M.

2017-10-01

We report on experimental and theoretical studies of nanoscale gate-lengths strained Silicon MODFETs as room temperature non resonant detectors. Devices were excited at room temperature by an electronic source at 150 and 300 GHz to characterize their sub-THz response. The maximum of the photovoltaic response was obtained when the FET gate was biased at a value close to the threshold voltage. Simulations based on a bi-dimensional hydrodynamic model for the charge transport coupled to a Poisson equation solver were performed by using Synopsys TCAD. A charge boundary condition for the floating drain contact was implemented to obtain the photovoltaic response. Results from numerical simulations are in agreement with experimental ones. To understand the coupling between terahertz radiation and devices, the devices were rotated at different angles under excitation at both sub-terahertz frequencies and their response measured. Both NEP (Noise Equivalent Power) and Responsivity were calculated from measurements. To demonstrate their utility, devices were used as sensors in a terahertz imaging system for inspection of hidden objects at both frequencies.

Standardization of a fluconazole bioassay and correlation of results with those obtained by high-pressure liquid chromatography.

PubMed Central

Rex, J H; Hanson, L H; Amantea, M A; Stevens, D A; Bennett, J E

1991-01-01

An improved bioassay for fluconazole was developed. This assay is sensitive in the clinically relevant range (2 to 40 micrograms/ml) and analyzes plasma, serum, and cerebrospinal fluid specimens; bioassay results correlate with results obtained by high-pressure liquid chromatography (HPLC). Bioassay and HPLC analyses of spiked plasma, serum, and cerebrospinal fluid samples (run as unknowns) gave good agreement with expected values. Analysis of specimens from patients gave equivalent results by both HPLC and bioassay. HPLC had a lower within-run coefficient of variation (less than 2.5% for HPLC versus less than 11% for bioassay) and a lower between-run coefficient of variation (less than 5% versus less than 12% for bioassay) and was more sensitive (lower limit of detection, 0.1 micrograms/ml [versus 2 micrograms/ml for bioassay]). The bioassay is, however, sufficiently accurate and sensitive for clinical specimens, and its relative simplicity, low sample volume requirement, and low equipment cost should make it the technique of choice for analysis of routine clinical specimens. PMID:1854166

On precipitation monitoring with theoretical statistical distributions

NASA Astrophysics Data System (ADS)

Cindrić, Ksenija; Juras, Josip; Pasarić, Zoran

2018-04-01

A common practice in meteorological drought monitoring is to transform the observed precipitation amounts to the standardised precipitation index (SPI). Though the gamma distribution is usually employed for this purpose, some other distribution may be used, particularly in regions where zero precipitation amounts are recorded frequently. In this study, two distributions are considered alongside with the gamma distribution: the compound Poisson exponential distribution (CPE) and the square root normal distribution (SRN). They are fitted to monthly precipitation amounts measured at 24 stations in Croatia in the 55-year-long period (1961-2015). At five stations, long-term series (1901-2015) are available and they have been used for a more detailed investigation. The accommodation of the theoretical distributions to empirical ones is tested by comparison of the corresponding empirical and theoretical ratios of the skewness and the coefficient of variation. Furthermore, following the common approach to precipitation monitoring (CLIMAT reports), the comparison of the empirical and theoretical quintiles in the two periods (1961-1990 and 1991-2015) is examined. The results from the present study reveal that it would be more appropriate to implement theoretical distributions in such climate reports, since they provide better evaluation for monitoring purposes than the current empirical distribution. Nevertheless, deciding on an optimal theoretical distribution for different climate regimes and for different time periods is not easy to accomplish. With regard to Croatian stations (covering different climate regimes), the CPE or SRN distribution could also be the right choice in the climatological practice, in addition to the gamma distribution.

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

Propagation studies using a theoretical ionosphere model

NASA Technical Reports Server (NTRS)

Lee, M.

1973-01-01

The mid-latitude ionospheric and neutral atmospheric models are coupled with an advanced three dimensional ray tracing program to see what success would be obtained in predicting the wave propagation conditions and to study to what extent the use of theoretical ionospheric models is practical. The Penn State MK 1 ionospheric model, the Mitra-Rowe D region model, and the Groves' neutral atmospheric model are used throughout this work to represent the real electron densities and collision frequencies. The Faraday rotation and differential Doppler velocities from satellites, the propagation modes for long distance high frequency propagation, the group delays for each mode, the ionospheric absorption, and the spatial loss are all predicted.

Double path integral method for obtaining the mobility of the one-dimensional charge transport in molecular chain.

PubMed

Yoo-Kong, Sikarin; Liewrian, Watchara

2015-12-01

We report on a theoretical investigation concerning the polaronic effect on the transport properties of a charge carrier in a one-dimensional molecular chain. Our technique is based on the Feynman's path integral approach. Analytical expressions for the frequency-dependent mobility and effective mass of the carrier are obtained as functions of electron-phonon coupling. The result exhibits the crossover from a nearly free particle to a heavily trapped particle. We find that the mobility depends on temperature and decreases exponentially with increasing temperature at low temperature. It exhibits large polaronic-like behaviour in the case of weak electron-phonon coupling. These results agree with the phase transition (A.S. Mishchenko et al., Phys. Rev. Lett. 114, 146401 (2015)) of transport phenomena related to polaron motion in the molecular chain.

Theoretical Coalescence: A Method to Develop Qualitative Theory

PubMed Central

Morse, Janice M.

2018-01-01

Background Qualitative research is frequently context bound, lacks generalizability, and is limited in scope. Objectives The purpose of this article was to describe a method, theoretical coalescence, that provides a strategy for analyzing complex, high-level concepts and for developing generalizable theory. Theoretical coalescence is a method of theoretical expansion, inductive inquiry, of theory development, that uses data (rather than themes, categories, and published extracts of data) as the primary source for analysis. Here, using the development of the lay concept of enduring as an example, I explore the scientific development of the concept in multiple settings over many projects and link it within the Praxis Theory of Suffering. Methods As comprehension emerges when conducting theoretical coalescence, it is essential that raw data from various different situations be available for reinterpretation/reanalysis and comparison to identify the essential features of the concept. The concept is then reconstructed, with additional inquiry that builds description, and evidence is conducted and conceptualized to create a more expansive concept and theory. Results By utilizing apparently diverse data sets from different contexts that are linked by certain characteristics, the essential features of the concept emerge. Such inquiry is divergent and less bound by context yet purposeful, logical, and with significant pragmatic implications for practice in nursing and beyond our discipline. Conclusion Theoretical coalescence is a means by which qualitative inquiry is broadened to make an impact, to accommodate new theoretical shifts and concepts, and to make qualitative research applied and accessible in new ways. PMID:29360688

Development of a theoretical framework for analyzing cerebrospinal fluid dynamics

PubMed Central

Cohen, Benjamin; Voorhees, Abram; Vedel, Søren; Wei, Timothy

2009-01-01

Background To date hydrocephalus researchers acknowledge the need for rigorous but utilitarian fluid mechanics understanding and methodologies in studying normal and hydrocephalic intracranial dynamics. Pressure volume models and electric circuit analogs introduced pressure into volume conservation; but control volume analysis enforces independent conditions on pressure and volume. Previously, utilization of clinical measurements has been limited to understanding of the relative amplitude and timing of flow, volume and pressure waveforms; qualitative approaches without a clear framework for meaningful quantitative comparison. Methods Control volume analysis is presented to introduce the reader to the theoretical background of this foundational fluid mechanics technique for application to general control volumes. This approach is able to directly incorporate the diverse measurements obtained by clinicians to better elucidate intracranial dynamics and progression to disorder. Results Several examples of meaningful intracranial control volumes and the particular measurement sets needed for the analysis are discussed. Conclusion Control volume analysis provides a framework to guide the type and location of measurements and also a way to interpret the resulting data within a fundamental fluid physics analysis. PMID:19772652

Hash Functions and Information Theoretic Security

NASA Astrophysics Data System (ADS)

Bagheri, Nasour; Knudsen, Lars R.; Naderi, Majid; Thomsen, Søren S.

Information theoretic security is an important security notion in cryptography as it provides a true lower bound for attack complexities. However, in practice attacks often have a higher cost than the information theoretic bound. In this paper we study the relationship between information theoretic attack costs and real costs. We show that in the information theoretic model, many well-known and commonly used hash functions such as MD5 and SHA-256 fail to be preimage resistant.

Theoretical prediction of airplane stability derivatives at subcritical speeds

NASA Technical Reports Server (NTRS)

Tulinius, J.; Clever, W.; Nieman, A.; Dunn, K.; Gaither, B.

1973-01-01

The theoretical development and application is described of an analysis for predicting the major static and rotary stability derivatives for a complete airplane. The analysis utilizes potential flow theory to compute the surface flow fields and pressures on any configuration that can be synthesized from arbitrary lifting bodies and nonplanar thick lifting panels. The pressures are integrated to obtain section and total configuration loads and moments due side slip, angle of attack, pitching motion, rolling motion, yawing motion, and control surface deflection. Subcritical compressibility is accounted for by means of the Gothert similarity rule.

The effects of the theoretical formalism and data selection on mantle models derived from waveform tomography

NASA Astrophysics Data System (ADS)

Mégnin, Charles; Romanowicz, Barbara

1999-08-01

Most global tomographic models to date are derived using a combination of surface wave (or normal-mode) data and body wave traveltime data. The traveltime approach limits the number of phases available for inversion by requiring them to be isolated on the seismogram. This may ultimately result in limiting the resolution of 3-D structure, at least in some depth ranges in the mantle. In a previous study, we successfully derived a degree 12 whole-mantle SH-velocity tomographic model (SAW12D) using exclusively waveform data. In that inversion, a normal-mode formalism suitable for body waveforms, the non-linear asymptotic coupling theory (NACT), was combined with a body wave windowing scheme, referred to as the `individual wavepacket' (IW) technique, which allows one to assign individual weights to different body wave energy packets. We here compare the relative merits of this choice of theoretical formalism and windowing scheme at different depth ranges in the mantle. Choosing as the reference a model obtained using 7500 transverse-component body wave and 8000 surface wave seismograms and the NACT and IW approaches, we discuss the relative performance of the path average approximation (PAVA), a zeroth-order theoretical approximation appropriate for single-mode surface waves, relative to NACT, and compare the IW windowing scheme with a more standard `full window' (FW) approach, in which a single time window is considered from the first body wave arrival to the fundamental-mode surface waves. The combination PAVA/FW is often used in global tomography to supplement the traveltime data. We show that although the quality of the image derived under the PAVA/FW formalism is very similar to that derived under NACT/IW in the first 300 km of the upper mantle, where the resolution is dominated by surface waves, it deteriorates at greater depths. Images of the lower mantle are shown to be strongly sensitive to the theoretical formalism. In contrast, the resolution of structure

Theoretical Studies of Alfven Waves and Energetic Particle Physics in Fusion Plasmas

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

Chen, Liu

This report summarizes major theoretical findings in the linear as well as nonlinear physics of Alfvén waves and energetic particles in magnetically confined fusion plasmas. On the linear physics, a variational formulation, based on the separation of singular and regular spatial scales, for drift-Alfvén instabilities excited by energetic particles is established. This variational formulation is then applied to derive the general fishbone-like dispersion relations corresponding to the various Alfvén eigenmodes and energetic-particle modes. It is further employed to explore in depth the low-frequency Alfvén eigenmodes and demonstrate the non-perturbative nature of the energetic particles. On the nonlinear physics, new novelmore » findings are obtained on both the nonlinear wave-wave interactions and nonlinear wave-energetic particle interactions. It is demonstrated that both the energetic particles and the fine radial mode structures could qualitatively affect the nonlinear evolution of Alfvén eigenmodes. Meanwhile, a theoretical approach based on the Dyson equation is developed to treat self-consistently the nonlinear interactions between Alfvén waves and energetic particles, and is then applied to explain simulation results of energetic-particle modes. Relevant list of journal publications on the above findings is also included.« less

Theoretical Near-IR Spectra for Surface Abundance Studies of Massive Stars

NASA Technical Reports Server (NTRS)

Sonneborn, George; Bouret, J.

2011-01-01

We present initial results of a study of abundance and mass loss properties of O-type stars based on theoretical near-IR spectra computed with state-of-the-art stellar atmosphere models. The James Webb Space Telescope (JWST) will be a powerful tool to obtain high signal-to-noise ratio near-IR (1-5 micron) spectra of massive stars in different environments of local galaxies. Our goal is to analyze model near-IR spectra corresponding to those expected from NIRspec on JWST in order to map the wind properties and surface composition across the parameter range of 0 stars and to determine projected rotational velocities. As a massive star evolves, internal coupling, related mixing, and mass loss impact its intrinsic rotation rate. These three parameters form an intricate loop, where enhanced rotation leads to more mixing which in turn changes the mass loss rate, the latter thus affecting the rotation rate. Since the effects of rotation are expected to be much more pronounced at low metallicity, we pay special attention to models for massive stars in the the Small Magellanic Cloud. This galaxy provides a unique opportunity to probe stellar evolution, and the feedback of massive stars on galactic evol.ution in conditions similar to the epoch of maximal star formation. Plain-Language Abstract: We present initial results of a study of abundance and mass loss properties of massive stars based on theoretical near-infrared (1-5 micron) spectra computed with state-of-the-art stellar atmosphere models. This study is to prepare for observations by the James Webb Space Telescope.

Theoretical gravity darkening as a function of optical depth. A first approach to fast rotating stars

NASA Astrophysics Data System (ADS)

Claret, A.

2016-04-01

Aims: Recent observations of very fast rotating stars show systematic deviations from the von Zeipel theorem and pose a challenge to the theory of gravity-darkening exponents (β1). In this paper, we present a new insight into the problem of temperature distribution over distorted stellar surfaces to try to reduce these discrepancies. Methods: We use a variant of the numerical method based on the triangles strategy, which we previously introduced, to evaluate the gravity-darkening exponents. The novelty of the present method is that the theoretical β1 is now computed as a function of the optical depth, that is, β1 ≡ β1(τ). The stellar evolutionary models, which are necessary to obtain the physical conditions of the stellar envelopes/atmospheres inherent to the numerical method, are computed via the code GRANADA. Results: When the resulting theoretical β1(τ) are compared with the best accurate data of very fast rotators, a good agreement for the six systems is simultaneously achieved. In addition, we derive an equation that relates the locus of constant convective efficiency in the Hertzsprung-Russell (HR) diagram with gravity-darkening exponents.

A structural and theoretical study of the alkylammonium nitrates forefather: Liquid methylammonium nitrate

NASA Astrophysics Data System (ADS)

Gontrani, Lorenzo; Caminiti, Ruggero; Salma, Umme; Campetella, Marco

2017-09-01

We present here a structural and vibrational analysis of melted methylammonium nitrate, the simplest compound of the family of alkylammonium nitrates. The static and dynamical features calculated were endorsed by comparing the experimental X-ray data with the theoretical ones. A reliable description cannot be obtained with classical molecular dynamics owing to polarization effects. Contrariwise, the structure factor and the vibrational frequencies obtained from ab initio molecular dynamics trajectories are in very good agreement with the experiment. A careful analysis has provided additional information on the complex hydrogen bonding network that exists in this liquid.

A new theoretical formulation of coupling thermo-electric breakdown in LDPE film under dc high applied fields

NASA Astrophysics Data System (ADS)

Boughariou, F.; Chouikhi, S.; Kallel, A.; Belgaroui, E.

2015-12-01

In this paper, we present a new theoretical and numerical formulation for the electrical and thermal breakdown phenomena, induced by charge packet dynamics, in low-density polyethylene (LDPE) insulating film under dc high applied field. The theoretical physical formulation is composed by the equations of bipolar charge transport as well as by the thermo-electric coupled equation associated for the first time in modeling to the bipolar transport problem. This coupled equation is resolved by the finite-element numerical model. For the first time, all bipolar transport results are obtained under non-uniform temperature distributions in the sample bulk. The principal original results show the occurring of very sudden abrupt increase in local temperature associated to a very sharp increase in external and conduction current densities appearing during the steady state. The coupling between these electrical and thermal instabilities reflects physically the local coupling between electrical conduction and thermal joule effect. The results of non-uniform temperature distributions induced by non-uniform electrical conduction current are also presented for several times. According to our formulation, the strong injection current is the principal factor of the electrical and thermal breakdown of polymer insulating material. This result is shown in this work. Our formulation is also validated experimentally.

Theoretical Analysis for the Optical Shaping of Emulsion Droplets

NASA Astrophysics Data System (ADS)

Tapp, David; Taylor, Jonathan; Lubanksy, Alex; Bain, Colin; Chakrabarti, Buddhapriya

2014-03-01

Motivated by recent experimental observations, I discuss a theoretical framework to predict the three-dimensional shapes of optically deformed micron-sized emulsion droplets with ultra-low interfacial tension. The resulting shape and size of the droplet arises out of a balance between the interfacial tension and optical forces. Using an approximation of the laser field as a Gaussian beam, working within the Rayleigh-Gans regime and beyond, and assuming isotropic surface energy at the oil-water interface, the resulting shape equations are numerically solved to elucidate the three-dimensional droplet geometry. A plethora of shapes as a function of the number of optical tweezers, their laser powers and positions, surface tension, initial droplet size and geometry are obtained. Experimentally, two-dimensional emulsion droplet silhouettes have been imaged from above, but their full side-on view has not been observed and reported for current optical configurations. This experimental limitation points to ambiguity in differentiating between droplets having the same two-dimensional projection but with disparate three-dimensional shapes. The model I present elucidates and quantifies this difference for the first time. Supported by funding from EPSRC via grant EP/I013377/1.

The theoretical current-voltage dependence of a non-degenerate disordered organic material obtained with conductive atomic force microscopy

NASA Astrophysics Data System (ADS)

Woellner, Cristiano F.; Freire, José A.; Guide, Michele; Nguyen, Thuc-Quyen

2011-08-01

We develop a simple continuum model for the current voltage characteristics of a material as measured by the conducting atomic force microscopy, including space charge effects. We address the effect of the point contact on the magnitude of the current and on the transition voltages between the different current regimes by comparing these with the corresponding expressions obtained with planar electrodes.

International normalized ratio (INR) testing in Europe: between-laboratory comparability of test results obtained by Quick and Owren reagents.

PubMed

Meijer, Piet; Kynde, Karin; van den Besselaar, Antonius M H P; Van Blerk, Marjan; Woods, Timothy A L

2018-04-12

This study was designed to obtain an overview of the analytical quality of the prothrombin time, reported as international normalized ratio (INR) and to assess the variation of INR results between European laboratories, the difference between Quick-type and Owren-type methods and the effect of using local INR calibration or not. In addition, we assessed the variation in INR results obtained for a single donation in comparison with a pool of several plasmas. A set of four different lyophilized plasma samples were distributed via national EQA organizations to participating laboratories for INR measurement. Between-laboratory variation was lower in the Owren group than in the Quick group (on average: 6.7% vs. 8.1%, respectively). Differences in the mean INR value between the Owren and Quick group were relatively small (<0.20 INR). Between-laboratory variation was lower after local INR calibration (CV: 6.7% vs. 8.6%). For laboratories performing local calibration, the between-laboratory variation was quite similar for the Owren and Quick group (on average: 6.5% and 6.7%, respectively). Clinically significant differences in INR results (difference in INR>0.5) were observed between different reagents. No systematic significant differences in the between-laboratory variation for a single-plasma sample and a pooled plasma sample were observed. The comparability for laboratories using local calibration of their thromboplastin reagent is better than for laboratories not performing local calibration. Implementing local calibration is strongly recommended for the measurement of INR.

Chaotic advection at large Péclet number: Electromagnetically driven experiments, numerical simulations, and theoretical predictions

NASA Astrophysics Data System (ADS)

Figueroa, Aldo; Meunier, Patrice; Cuevas, Sergio; Villermaux, Emmanuel; Ramos, Eduardo

2014-01-01

We present a combination of experiment, theory, and modelling on laminar mixing at large Péclet number. The flow is produced by oscillating electromagnetic forces in a thin electrolytic fluid layer, leading to oscillating dipoles, quadrupoles, octopoles, and disordered flows. The numerical simulations are based on the Diffusive Strip Method (DSM) which was recently introduced (P. Meunier and E. Villermaux, "The diffusive strip method for scalar mixing in two-dimensions," J. Fluid Mech. 662, 134-172 (2010)) to solve the advection-diffusion problem by combining Lagrangian techniques and theoretical modelling of the diffusion. Numerical simulations obtained with the DSM are in reasonable agreement with quantitative dye visualization experiments of the scalar fields. A theoretical model based on log-normal Probability Density Functions (PDFs) of stretching factors, characteristic of homogeneous turbulence in the Batchelor regime, allows to predict the PDFs of scalar in agreement with numerical and experimental results. This model also indicates that the PDFs of scalar are asymptotically close to log-normal at late stages, except for the large concentration levels which correspond to low stretching factors.

Proximate analyses and predicting HHV of chars obtained from cocracking of petroleum vacuum residue with coal, plastics and biomass.

PubMed

Ahmaruzzaman, M

2008-07-01

Higher heating value (HHV) and analysis of chars obtained from cocracking of petroleum vacuum residue (XVR) with coal (SC), biomass (BG, CL) and plastics (PP, PS, BL) are important which define the energy content and determine the clean and efficient use of these chars. The main aim of the present study is to analyze the char obtained from cocracking in terms of their proximate analysis data and determination of the HHV of the chars. The char obtained from XVR+PP cocracking showed a HHV of 32.84 MJ/kg, whereas that from CL cracking showed a HHV of 18.52 MJ/kg. The experimentally determined heating values of the char samples obtained from cocracking have been correlated with the theoretical equation based on proximate analysis data. There exists a variety of correlations for predicting HHV from proximate analysis of fuels. Based upon proximate analysis data, the models were tested. The best results show coefficient of determination (R2) of 0.965 and average absolute and bias error of 3.07% and 0.41%, respectively. The heating values obtained from the model were in good agreement with that obtained by experiment. Proximate analysis of the chars obtained from the cocracking of XVR with coal, biomass and plastics showed that there exists a definite interaction of the reactive species, when they were cocracked together.

Research in Theoretical High Energy Physics- Final Report

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

Okada, Nobuchika

PI Dr. Okada’s research interests are centered on phenomenological aspects of particle physics. It has been abundantly clear in recent years that an extension of the Standard Model (SM), i.e. new physics beyond the SM, is needed to explain a number of experimental observations such as the neutrino oscillation data, the existence of non-baryonic dark matter, and the observed baryon asymmetry of the Universe. In addition, the SM suffers from several theoretical/conceptual problems, such as the gauge hierarchy problem, the fermion mass hierarchy problem, and the origin of the electroweak symmetry breaking. It is believed that these problems can alsomore » be solved by new physics beyond the SM. The main purpose of the Dr. Okada’s research is a theoretical investigation of new physics opportunities from various phenomenological points of view, based on the recent progress of experiments/observations in particle physics and cosmology. There are many possibilities to go beyond the SM and many new physics models have been proposed. The major goal of the project is to understand the current status of possible new physics models and obtain the future prospects of new physics phenomena toward their discoveries.« less

Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory

NASA Astrophysics Data System (ADS)

İnkaya, Ersin; Dinçer, Muharrem; Şahan, Emine; Yıldırım, İsmail

2013-10-01

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, 1H NMR, 13C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z = 2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values.

Theoretical study on the anion photoelectron spectra of Ln(COT)2- including the spin-orbit effects

NASA Astrophysics Data System (ADS)

Nakajo, Erika; Yabushita, Satoshi

2017-06-01

The multiplet level splittings for both anion and neutral sandwich complexes Ln(COT)2 (Ln = Ce-Yb, COT = 1,3,5,7-cyclooctatetraene) were calculated with spin-orbit interactions to analyze their anion photoelectron spectra. The theoretically simulated spectra obtained with these energies and the pole strengths are generally consistent with the experimental spectra for the X peak. The magnitudes of the energy splittings, relative peak intensities, and their Ln dependence are reproduced. In comparison to our previous calculations, the inclusion of spin-orbit interactions with the SO-MCQDPT2 method makes the simulated spectra more consistent with the results of the experiment.

Group theoretic approach for solving the problem of diffusion of a drug through a thin membrane

NASA Astrophysics Data System (ADS)

Abd-El-Malek, Mina B.; Kassem, Magda M.; Meky, Mohammed L. M.

2002-03-01

The transformation group theoretic approach is applied to study the diffusion process of a drug through a skin-like membrane which tends to partially absorb the drug. Two cases are considered for the diffusion coefficient. The application of one parameter group reduces the number of independent variables by one, and consequently the partial differential equation governing the diffusion process with the boundary and initial conditions is transformed into an ordinary differential equation with the corresponding conditions. The obtained differential equation is solved numerically using the shooting method, and the results are illustrated graphically and in tables.

Mass Media and Socialization: Theoretic Approaches.

ERIC Educational Resources Information Center

Gordon, Thomas F.

This paper examines the major theoretical approaches to the study of socialization, with an emphasis on media effects. The three major bodies of literature studied are the major theoretic approaches utilized in the general area of developmental psychology, the theoretical paradigms evident in studies dealing more specifically with child…

Estimation of the rotamerization constants of different conformations of N-acetylalanine: a theoretical and matrix-isolation FT-IR study.

PubMed

Boeckx, Bram; Maes, Guido

2012-02-01

The conformational landscape of N-acetylalanine has been investigated by a theoretical and matrix-isolation FT-IR study. Optimizations of N-acetylalanine structures has been conducted at successive higher levels of theory HF/3-21G, DFT(B3LYP)/6-31++G** and MP2/6-31++G**. This resulted in three stable conformations. Among these, one conformation contains an intramolecular H-bond. The vibrational properties of these conformations were calculated and used to identify the conformations in a cryogenic argon matrix. The intensities of some bands assigned to a particular conformation were used to estimate the rotamerization constants K(r12) and K(r13) for the equilibria NAA1 NAA2 and NAA1 NAA3, respectively. The obtained experimental values were in agreement with the theoretical predictions. Copyright © 2011 Elsevier B.V. All rights reserved.

a Protocol for High-Accuracy Theoretical Thermochemistry

NASA Astrophysics Data System (ADS)

Welch, Bradley; Dawes, Richard

2017-06-01

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

Final Report. Research in Theoretical High Energy Physics

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

Greensite, Jeffrey P.; Golterman, Maarten F.L.

Grant-supported research in theoretical high-energy physics, conducted in the period 1992-2015 is briefly described, and a full listing of published articles result from those research activities is supplied.

Obtaining highly excited eigenstates of the localized XX chain via DMRG-X

NASA Astrophysics Data System (ADS)

Devakul, Trithep; Khemani, Vedika; Pollmann, Frank; Huse, David A.; Sondhi, S. L.

2017-10-01

We benchmark a variant of the recently introduced density matrix renormalization group (DMRG)-X algorithm against exact results for the localized random field XX chain. We find that the eigenstates obtained via DMRG-X exhibit a highly accurate l-bit description for system sizes much bigger than the direct, many-body, exact diagonalization in the spin variables is able to access. We take advantage of the underlying free fermion description of the XX model to accurately test the strengths and limitations of this algorithm for large system sizes. We discuss the theoretical constraints on the performance of the algorithm from the entanglement properties of the eigenstates, and its actual performance at different values of disorder. A small but significant improvement to the algorithm is also presented, which helps significantly with convergence. We find that, at high entanglement, DMRG-X shows a bias towards eigenstates with low entanglement, but can be improved with increased bond dimension. This result suggests that one must be careful when applying the algorithm for interacting many-body localized spin models near a transition. This article is part of the themed issue 'Breakdown of ergodicity in quantum systems: from solids to synthetic matter'.

An acoustic experimental and theoretical investigation of single disc propellers

NASA Technical Reports Server (NTRS)

Bumann, Elizabeth A.; Korkan, Kenneth D.

1989-01-01

An experimental study of the acoustic field associated with two, three, and four blade propeller configurations with a blade root angle of 50 deg was performed in the Texas A&M University 5 ft. x 6 ft. acoustically-insulated subsonic wind tunnel. A waveform analysis package was utilized to obtain experimental acoustic time histories, frequency spectra, and overall sound pressure level (OASPL) and served as a basis for comparison to the theoretical acoustic compact source theory of Succi (1979). Valid for subsonic tip speeds, the acoustic analysis replaced each blade by an array of spiraling point sources which exhibited a unique force vector and volume. The computer analysis of Succi was modified to include a propeller performance strip analysis which used a NACA 4-digit series airfoil data bank to calculate lift and drag for each blade segment given the geometry and motion of the propeller. Theoretical OASPL predictions were found to moderately overpredict experimental values for all operating conditions and propeller configurations studied.

Aircraft and ground vehicle friction correlation test results obtained under winter runway conditions during joint FAA/NASA Runway Friction Program

NASA Technical Reports Server (NTRS)

Yager, Thomas J.; Vogler, William A.; Baldasare, Paul

1988-01-01

Aircraft and ground vehicle friction data collected during the Joint FAA/NASA Runway Friction Program under winter runway conditions are discussed and test results are summarized. The relationship between the different ground vehicle friction measurements obtained on compacted snow- and ice-covered conditions is defined together with the correlation to aircraft tire friction performance under similar runway conditions.

Theoretical Perspectives Guiding QOL Indicator Projects

ERIC Educational Resources Information Center

Sirgy, M. Joseph

2011-01-01

Most of the theoretically based QOL indicators projects can be classified in terms of six major theoretical concepts: (a) socio-economic development (b) personal utility, (c) just society, (d) human development, (e) sustainability, and (f) functioning. I explain the core aspects of these six theoretical paradigms and show how they help guide QOL…

Gravitational waves — A review on the theoretical foundations of gravitational radiation

NASA Astrophysics Data System (ADS)

Dirkes, Alain

2018-05-01

In this paper, we review the theoretical foundations of gravitational waves in the framework of Albert Einstein’s theory of general relativity. Following Einstein’s early efforts, we first derive the linearized Einstein field equations and work out the corresponding gravitational wave equation. Moreover, we present the gravitational potentials in the far away wave zone field point approximation obtained from the relaxed Einstein field equations. We close this review by taking a closer look on the radiative losses of gravitating n-body systems and present some aspects of the current interferometric gravitational waves detectors. Each section has a separate appendix contribution where further computational details are displayed. To conclude, we summarize the main results and present a brief outlook in terms of current ongoing efforts to build a spaced-based gravitational wave observatory.

A Theory of Utility Conditionals: Paralogical Reasoning from Decision-Theoretic Leakage

ERIC Educational Resources Information Center

Bonnefon, Jean-Francois

2009-01-01

Many "if p, then q" conditionals have decision-theoretic features, such as antecedents or consequents that relate to the utility functions of various agents. These decision-theoretic features leak into reasoning processes, resulting in various paralogical conclusions. The theory of utility conditionals offers a unified account of the various forms…

A theoretical study of electron multiplication coefficient in a cold-cathode Penning ion generator

NASA Astrophysics Data System (ADS)

Noori, H.; Ranjbar, A. H.; Rahmanipour, R.

2017-11-01

The discharge mechanism of a Penning ion generator (PIG) is seriously influenced by the electron ionization process. A theoretical approach has been proposed to formulate the electron multiplication coefficient, M, of a PIG as a function of the axial magnetic field and the applied voltage. A numerical simulation was used to adjust the free parameters of expression M. Using the coefficient M, the values of the effective secondary electron emission coefficient, γeff, were obtained to be from 0.09 to 0.22. In comparison to the experimental results, the average value of γeff differs from the secondary coefficient of clean and dirty metals by the factors 1.4 and 0.5, respectively.

Theoretical analysis for the specific heat and thermal parameters of solid C60

NASA Astrophysics Data System (ADS)

Soto, J. R.; Calles, A.; Castro, J. J.

1997-08-01

We present the results of a theoretical analysis for the thermal parameters and phonon contribution to the specific heat in solid C60. The phonon contribution to the specific heat is calculated through the solution of the corresponding dynamical matrix, for different points in the Brillouin zone, and the construccion of the partial and generalized phonon density of states. The force constants are obtained from a first principle calculation, using a SCF Hartree-Fock wave function from the Gaussian 92 program. The thermal parameters reported are the effective temperatures and vibrational amplitudes as a function of temperature. Using this model we present a parametization scheme in order to reproduce the general behaviour of the experimental specific heat for these materials.

[Preoperative psychoprophylaxis in childhood. Results of a hospital program].

PubMed

Admetlla i Admetlla, I A; Jover i Fulgueira, S

1988-05-01

Results of a surgical psychoprophylaxis program, theoretically and technically framed within psychoanalytic theory is presented. It also comprises a description of the method used, as well as criteria by which authors have determined whether or not a child is ready for surgery. Results obtained with 134 children and a description of those who showed post-surgical disturbances are presented. Analysis is carried out of the percentage of disorders according to age group, showing that highest risk is among children up to five years of age, coinciding with the finding put forth by other authors. Finally some conclusions in relation to prevention of psychologic iatrogenic disorders in pediatric surgery are drawn.

Theoretical studies of surface enhanced hyper-Raman spectroscopy: The chemical enhancement mechanism

NASA Astrophysics Data System (ADS)

Valley, Nicholas; Jensen, Lasse; Autschbach, Jochen; Schatz, George C.

2010-08-01

Hyper-Raman spectra for pyridine and pyridine on the surface of a tetrahedral 20 silver atom cluster are calculated using static hyperpolarizability derivatives obtained from time dependent density functional theory. The stability of the results with respect to choice of exchange-correlation functional and basis set is verified by comparison with experiment and with Raman spectra calculated for the same systems using the same methods. Calculated Raman spectra were found to match well with experiment and previous theoretical calculations. The calculated normal and surface enhanced hyper-Raman spectra closely match experimental results. The chemical enhancement factors for hyper-Raman are generally larger than for Raman (102-104 versus 101-102). Integrated hyper-Raman chemical enhancement factors are presented for a set of substituted pyridines. A two-state model is developed to predict these chemical enhancement factors and this was found to work well for the majority of the molecules considered, providing a rationalization for the difference between hyper-Raman and Raman enhancement factors.

Theoretical Overview on the Improvement of Interest in Learning Theoretical Course for Engineering Students

ERIC Educational Resources Information Center

Xiao, Manlin; Zhang, Jianglin

2016-01-01

The phenomenon that engineering students have little interest in theoretical knowledge learning is more and more apparent. Therefore, most students fail to understand and apply theories to solve practical problems. To solve this problem, the importance of improving students' interest in the learning theoretical course is discussed firstly in this…

The LANDSAT system operated in Brazil by CNPq/INPE - results obtained in the area of mapping and future perspectives

NASA Technical Reports Server (NTRS)

Dejesusparada, N. (Principal Investigator); Barbosa, M. N.

1981-01-01

The LANDSAT system, operated in the country by CNPg/INPE since 1973, systematically acquires, produces, and distributes both multispectral and panchromatic images obtained through remote sensing satellites to thousands of researchers and technicians involved in the natural resources survey. To cooperate in the solution of national problems, CNPq/INPE is developing efforts in the area of manipulation of those images with the objective of making them useful as planimetric bases for the simple revision of already published maps or for its utilization as basic material in regions not yet reliability mapped. The results obtained from performed tests are presented and the existing limitations are discussed. The new system purchased to handle data from the next series of LANDSAT as well as from MAPSAT and SPOT which will be in operation within the 80's decade, and are designed not only for natural resources survey but also for the solution of cartographic problems.

Opacity Measurement and Theoretical Investigation of Hot Silicon Plasma

NASA Astrophysics Data System (ADS)

Xiong, Gang; Yang, Jiamin; Zhang, Jiyan; Hu, Zhimin; Zhao, Yang; Qing, Bo; Yang, Guohong; Wei, Minxi; Yi, Rongqing; Song, Tianming; Li, Hang; Yuan, Zheng; Lv, Min; Meng, Xujun; Xu, Yan; Wu, Zeqing; Yan, Jun

2016-01-01

We report on opacity measurements of a silicon (Si) plasma at a temperature of (72 ± 5) eV and a density of (6.0 ± 1.2) mg cm-3 in the photon energy range of 1790-1880 eV. A 23 μg cm-2 Si foil tamped by 50 μg cm-2 CH layers on each side was heated to a hot-dense plasma state by X-ray radiation emitted from a D-shaped gold cavity that was irradiated by intense lasers. Absorption lines of 1s - 2p transitions of Si xiii to Si ix ions have been measured using point-projection spectroscopy. The transmission spectrum of the silicon plasma was determined by comparing the light passing through the plasma to the light from the same shot passing by the plasma. The density of the Si plasma was determined experimentally by side-on radiography and the temperature was estimated from the radiation flux data. Radiative hydrodynamic simulations were performed to obtain the temporal evolutions of the density and temperature of the Si plasma. The experimentally obtained transmission spectra of the Si sample plasma have been reproduced using a detailed term account model with the local thermodynamic equilibrium approximation. The energy levels, oscillator strengths and photoionization cross-sections used in the calculation were generated by the flexible atomic code. The experimental transmission spectrum was compared with the theoretical calculation and good agreement was found. The present experimental spectrum and theoretical calculation were also compared with the new opacities available in the Los Alamos OPLIB database.

Recombination in liquid filled ionisation chambers with multiple charge carrier species: Theoretical and numerical results

NASA Astrophysics Data System (ADS)

Aguiar, P.; González-Castaño, D. M.; Gómez, F.; Pardo-Montero, J.

2014-10-01

Liquid-filled ionisation chambers (LICs) are used in radiotherapy for dosimetry and quality assurance. Volume recombination can be quite important in LICs for moderate dose rates, causing non-linearities in the dose rate response of these detectors, and needs to be corrected for. This effect is usually described with Greening and Boag models for continuous and pulsed radiation respectively. Such models assume that the charge is carried by two different species, positive and negative ions, each of those species with a given mobility. However, LICs operating in non-ultrapure mode can contain different types of electronegative impurities with different mobilities, thus increasing the number of different charge carriers. If this is the case, Greening and Boag models can be no longer valid and need to be reformulated. In this work we present a theoretical and numerical study of volume recombination in parallel-plate LICs with multiple charge carrier species, extending Boag and Greening models. Results from a recent publication that reported three different mobilities in an isooctane-filled LIC have been used to study the effect of extra carrier species on recombination. We have found that in pulsed beams the inclusion of extra mobilities does not affect volume recombination much, a behaviour that was expected because Boag formula for charge collection efficiency does not depend on the mobilities of the charge carriers if the Debye relationship between mobilities and recombination constant holds. This is not the case in continuous radiation, where the presence of extra charge carrier species significantly affects the amount of volume recombination.

Emission spectra of photoionized plasmas induced by intense EUV pulses: Experimental and theoretical investigations

NASA Astrophysics Data System (ADS)

Saber, Ismail; Bartnik, Andrzej; Skrzeczanowski, Wojciech; Wachulak, Przemysław; Jarocki, Roman; Fiedorowicz, Henryk

2017-03-01

Experimental measurements and numerical modeling of emission spectra in photoionized plasma in the ultraviolet and visible light (UV/Vis) range for noble gases have been investigated. The photoionized plasmas were created using laser-produced plasma (LPP) extreme ultraviolet (EUV) source. The source was based on a gas puff target; irradiated with 10ns/10J/10Hz Nd:YAG laser. The EUV radiation pulses were collected and focused using grazing incidence multifoil EUV collector. The laser pulses were focused on a gas stream, injected into a vacuum chamber synchronously with the EUV pulses. Irradiation of gases resulted in a formation of low temperature photoionized plasmas emitting radiation in the UV/Vis spectral range. Atomic photoionized plasmas produced this way consisted of atomic and ionic with various ionization states. The most dominated observed spectral lines originated from radiative transitions in singly charged ions. To assist in a theoretical interpretation of the measured spectra, an atomic code based on Cowan's programs and a collisional-radiative PrismSPECT code have been used to calculate the theoretical spectra. A comparison of the calculated spectral lines with experimentally obtained results is presented. Electron temperature in plasma is estimated using the Boltzmann plot method, by an assumption that a local thermodynamic equilibrium (LTE) condition in the plasma is validated in the first few ionization states. A brief discussion for the measured and computed spectra is given.

Theoretical Study on Free Fatty Acid Elimination Mechanism for Waste Cooking Oils to Biodiesel over Acid Catalyst.

PubMed

Wang, Kai; Zhang, Xiaochao; Zhang, Jilong; Zhang, Zhiqiang; Fan, Caimei; Han, Peide

2016-05-01

A theoretical investigation on the esterification mechanism of free fatty acid (FFA) in waste cooking oils (WCOs) has been carried out using DMol(3) module based on the density functional theory (DFT). Three potential pathways of FFA esterification reaction are designed to achieve the formation of fatty acid methyl ester (FAME), and calculated results show that the energy barrier can be efficiently reduced from 88.597kcal/mol to 15.318kcal/mol by acid catalyst. The molar enthalpy changes (ΔrHm°) of designed pathways are negative, indicating that FFA esterification reaction is an exothermic process. The obtained favorable energy pathway is: H(+) firstly activates FFA, then the intermediate combines with methanol to form a tetrahedral structure, and finally, producing FAME after removing a water molecule. The rate-determining step is the combination of the activated FFA with methanol, and the activation energy is about 11.513kcal/mol at 298.15K. Our results should provide basic and reliable theoretical data for further understanding the elimination mechanism of FFA over acid catalyst in the conversion of WCOs to biodiesel products. Copyright © 2016 Elsevier Inc. All rights reserved.

Identification of Anisotropic Criteria for Stratified Soil Based on Triaxial Tests Results

NASA Astrophysics Data System (ADS)

Tankiewicz, Matylda; Kawa, Marek

2017-09-01

The paper presents the identification methodology of anisotropic criteria based on triaxial test results. The considered material is varved clay - a sedimentary soil occurring in central Poland which is characterized by the so-called "layered microstructure". The strength examination outcomes were identified by standard triaxial tests. The results include the estimated peak strength obtained for a wide range of orientations and confining pressures. Two models were chosen as potentially adequate for the description of the tested material, namely Pariseau and its conjunction with the Jaeger weakness plane. Material constants were obtained by fitting the model to the experimental results. The identification procedure is based on the least squares method. The optimal values of parameters are searched for between specified bounds by sequentially decreasing the distance between points and reducing the length of the searched range. For both considered models the optimal parameters have been obtained. The comparison of theoretical and experimental results as well as the assessment of the suitability of selected criteria for the specified range of confining pressures are presented.

An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

NASA Astrophysics Data System (ADS)

Hiremath, Sudhir M.; Hiremath, C. S.; Khemalapure, S. S.; Patil, N. R.

2018-05-01

This paper reports the experimental and theoretical study on the structure and vibrations of 2-Methylphenyl boronic acid (2MPBA). The different spectroscopic techniques such as FT-IR (4000-400 cm-1) and FT-Raman (4000-50 cm-1) of the title molecule in the solid phase were recorded. The geometry of the molecule was fully optimized using density functional theory (DFT) (B3LYP) with 6-311++G(d, p) basis set calculations. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. Vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. The calculated wavenumbers showed the best agreement with the experimental results. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

TiO2 synthesized by microwave assisted solvothermal method: Experimental and theoretical evaluation

NASA Astrophysics Data System (ADS)

Moura, K. F.; Maul, J.; Albuquerque, A. R.; Casali, G. P.; Longo, E.; Keyson, D.; Souza, A. G.; Sambrano, J. R.; Santos, I. M. G.

2014-02-01

In this study, a microwave assisted solvothermal method was used to synthesize TiO2 with anatase structure. The synthesis was done using Ti (IV) isopropoxide and ethanol without templates or alkalinizing agents. Changes in structural features were observed with increasing time of synthesis and evaluated using periodic quantum chemical calculations. The anatase phase was obtained after only 1 min of reaction besides a small amount of brookite phase. Experimental Raman spectra are in accordance with the theoretical one. Micrometric spheres constituted by nanometric particles were obtained for synthesis from 1 to 30 min, while spheres and sticks were observed after 60 min.

Results of in vivo measurements of strontium-90 body-burden in Urals residents: analyses of data obtained 2006-2012

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

Tolstykh, E. I.; Bougrov, N. G.; Krivoshchapov, Victor A.

2012-06-01

A part of the Urals territory was contaminated with 90Sr and 137Cs in the 1950s as a result of accidents at the "Mayak" Production Association. The paper describes the analysis of in vivo 90Sr measurements in Urals residents. The measurements were performed with the use of whole-body-counter SICH-9.1M in 2006-2012. Totally 5840 measurements for 4876 persons were performed from 2006 to 2012; maximal measured value was 24 kBq. Earlier, similar measurements were performed with SICH-9.1 (1974-1997). Comparison of the results obtained with SICH-9.1 and SICH-9.1M has shown a good agreement of the two data sets.

A theoretical study on 3-(4-methoxyphenyl)-1-(pyridin-2-Yl) prop-2-en-1-one

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

Öner, Nazmiye, E-mail: fizikcinaz@gmail.com; Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr; Avci, Davut, E-mail: davcir@sakarya.edu.tr

This study reports the geometric parameters, vibration frequencies, {sup 13}C and {sup 1}H NMR chemical shifts of 3-(4-Methoxyphenyl)-1-(pyridin-2-yl) prop-2-en-1-one (MPP) molecule calculated by B3LYP level of density functional theory (DFT) with 6-311++G(d,p) basis set. {sup 13}C and {sup 1}H NMR chemical shifts were calculated within GIAO approach which is one of the most common approaches. Additionally, 3D molecular surfaces such as molecular electrostatic potential (MEP) and electrostatic potential (ESP), were simulated by the same level. As a result, obtained theoretical results were found to be consistent with experimental ones. All of calculations were carried out Gaussian 09 package program.

Medical Exercise Therapy for Treating Musculoskeletal Pain: A Narrative Review of Results from Randomized Controlled Trials with a Theoretical Perspective.

PubMed

Lorås, H; Østerås, B; Torstensen, T A; Østerås, H

2015-09-01

The purpose of this narrative review is to present an overview and theoretical rationale of medical exercise therapy (MET) as a physiotherapeutic rehabilitation treatment for musculoskeletal pain conditions. Results from randomized controlled trials (RCTs) conducted on MET are also presented. Computerized searches for any RCTs were conducted on the MET concept in the databases PubMed, Medline, Embase and ISI Web of science up to 2013. Overall findings from five included MET RCTs are long-term (≥1 year) reductions in pain and improved physical and functional capabilities. These results are interpreted in the context of the biopsychosocial model, advancing the view of a dynamic interaction among physiologic, psychological and social factors that influence pain modulation. MET is a biopsychosocial treatment that reduces pain and improves activities of daily living in patients with a musculoskeletal pain condition. Pain modulation is a key feature of MET, and an important area for further research is to elucidate the specific mechanisms behind the treatment effects. Copyright © 2015 John Wiley & Sons, Ltd.

Theoretical status of the lifetime predictions:. (ΔΓ/Γ)Bs, τB+/τBd and τΛb/τBd

NASA Astrophysics Data System (ADS)

Lenz, Alexander

2002-04-01

We give a review of the theoretical status of the lifetime predictions in the standard model. In case of (ΔΓ/Γ)Bs we are already in a rather advanced stage. We obtain (Δ Γ /Γ )Bs = (9.3+3.4-4.6)%. It seems to be difficult to improve these errors substantially. In addition now some experimental results are available. For τB+/τBd and τΛb/τBd the theoretical status is much less advanced and the discrepancy between experiment and theory still remains. We conclude with a what-to-do-list for theorists.

Equation of state of zircon- and scheelite-type dysprosium orthovanadates: a combined experimental and theoretical study.

PubMed

Paszkowicz, Wojciech; Ermakova, Olga; López-Solano, Javier; Mujica, Andrés; Muñoz, Alfonso; Minikayev, Roman; Lathe, Christian; Gierlotka, Stanisław; Nikolaenko, Irina; Dabkowska, Hanna

2014-01-15

Dysprosium orthovanadate, DyVO4, belongs to a family of zircon-type orthovanadates showing a phase transition to scheelite-type structures at moderate pressures below 10 GPa. In the present study, the equations of state (EOSs) for both these phases were determined for the first time using high-pressure x-ray diffraction experiments and ab initio calculations based on the density functional theory. Structural parameters for scheelite-type DyVO4 were calculated from x-ray powder diffraction data as well. The high-pressure experiments were performed under pseudo-hydrostatic conditions at pressures up to 8.44 GPa and 5.5 GPa for the stable zircon-type and metastable (quenched) scheelite-type samples, respectively. Assuming as a compression model the Birch-Murnaghan EOS, we obtained the EOS parameters for both phases. The experimental bulk moduli (K0) for zircon-type and scheelite-type DyVO4 are 118(4) GPa and 153(6) GPa, respectively. Theoretical equations of state were determined by ab initio calculations using the PBE exchange-correlation energy functional of Perdew, Burke, and Ernzerhof. These calculations provide K0 values of 126.1 GPa and 142.9 GPa for zircon-type and scheelite-type DyVO4, respectively. The reliability of the present experimental and theoretical results is supported by (i) the consistency between the values yielded by the two methods (the discrepancy in K0 is as low as about 7% for each of the studied polymorphs) and (ii) their similarity to results obtained under similar compression conditions (hydrostatic or pseudo-hydrostatic) for other rare-earth orthovanadates, such as YVO4 and TbVO4.

A theoretical study of Zn++ interacting with models of ligands present at the thermolysin active site

NASA Astrophysics Data System (ADS)

Giessner-Prettre, Claude; Jacob, Olivier

1989-03-01

The binding energy and the geometrical arrangements of the complexes formed by the zinc dication with OH-, one, four, five or six water molecules, SH-, H2S, formic acid, the formate anion, imidazole, its anion and formamide are calculated using the MNDO method. The comparison of the results obtained with those of ab initio computations on the same complexes induced us to propose for Zn++ a set of parameters different from the one determined by Dewar for the neutral metal atom. Using the two MNDO parametrizations, similar calculations are carried out for Zn++ interacting with two molecules of 2-aminoethanethiol and with models of the four ligands which are present at the thermolysin active site, in order to evaluate the possibilities and limitations of this semiempirical method for theoretical studies concerning zinc metalloenzymes. In the last case, the results obtained suggest that, in the crystal state, the water molecule could be deprotonated. This finding is discussed in relation with the mechanism of action of the enzyme which has been proposed.

Experimental and Theoretical Investigations of a Mechanical Lever System Driven by a DC Motor

NASA Astrophysics Data System (ADS)

Nana, B.; Fautso Kuiate, G.; Yamgoué, S. B.

This paper presents theoretical and experimental results on the investigation of the dynamics of a nonlinear electromechanical system made of a lever arm actuated by a DC motor and controlled through a repulsive magnetic force. We use the method of harmonic balance to derive oscillatory solutions. Theoretical tools such as, bifurcation diagrams, Lyapunov exponents, phase portraits, are used to unveil the rich nonlinear behavior of the system including chaos and hysteresis. The experimental results are in close accordance with the theoretical predictions.

Evolution of Theoretical Perspectives in My Research

NASA Astrophysics Data System (ADS)

Otero, Valerie K.

2009-11-01

Over the past 10 years I have been using socio-cultural theoretical perspectives to understand how people learn physics in a highly interactive, inquiry-based physics course such as Physics and Everyday Thinking [1]. As a result of using various perspectives (e.g. Distributed Cognition and Vygotsky's Theory of Concept Formation), my understanding of how these perspectives can be useful for investigating students' learning processes has changed. In this paper, I illustrate changes in my thinking about the role of socio-cultural perspectives in understanding physics learning and describe elements of my thinking that have remained fairly stable. Finally, I will discuss pitfalls in the use of certain perspectives and discuss areas that need attention in theoretical development for PER.

Theoretical Issues for Plasma Regimes to be Explored by the Ignitor Experiment

NASA Astrophysics Data System (ADS)

Cardinali, A.; Coppi, B.; Sonnino, G.

2014-10-01

At present, the Ignitor experiment is the only one designed and planned to approach and explore ignition regimes under controlled DT burning conditions. The machine parameters have been established on the basis of existing knowledge of the confinement properties of high density plasmas. A variety of improved confinement regimes are expected to be accessible by means of the available ICRH heating power in addition to the prevalent programmable Ohmic heating power and relying on the injection of high velocity pellets for density profile control. The relevance of the various known confinement regimes to the objectives of Ignitor is discussed. Among other theoretical efforts, a non-linear thermal energy balance equation is investigated to study the onset of thermonuclear instability in the plasmas expected to be produced in Ignitor. The equation for the temperature profile in the equilibrium state is solved with the resulting profiles in agreement with those obtained by a full transport code and commonly adopted scalings for them. The evolution of the thermonuclear instability that relies on the solution of the time dependent energy balance equation is obtained. Sponsored in part by the U.S. DOE.

Triphenylamine-based fluorescent NLO phores with ICT characteristics: Solvatochromic and theoretical study

NASA Astrophysics Data System (ADS)

Katariya, Santosh B.; Patil, Dinesh; Rhyman, Lydia; Alswaidan, Ibrahim A.; Ramasami, Ponnadurai; Sekar, Nagaiyan

2017-12-01

The static first and second hyperpolarizability and their related properties were calculated for triphenylamine-based "push-pull" dyes using the B3LYP, CAM-B3LYP and BHHLYP functionals in conjunction with the 6-311+G(d,p) basis set. The electronic coupling for the electron transfer reaction of the dyes were calculated with the generalized Mulliken-Hush method. The results obtained were correlated with the polarizability parameter αCT , first hyperpolarizability parameter βCT, and the solvatochromic descriptor of 〈 γ〉 SD obtained by the solvatochromic method. The dyes studied show a high total first order hyperpolarizability (70-238 times) and second order hyperpolarizability (412-778 times) compared to urea. Among the three functionals, the CAM-B3LYP and BHHLYP functionals show hyperpolarizability values closer to experimental values. Experimental absorption and emission wavelengths measured for all the synthesized dyes are in good agreement with those predicted using the time-dependent density functional theory. The theoretical examination on non-linear optical properties was performed on the key parameters of polarizability and hyperpolarizability. A remarkable increase in non-linear optical response is observed on insertion of benzothiazole unit compared to benzimidazole unit.

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.

Theoretical electronic transition moments for the Ballik-Ramsay, Fox-Herzberg, and Swan systems of C2

NASA Technical Reports Server (NTRS)

Cooper, D. M.

1981-01-01

Electronic transition moments and their variation with internuclear separation are calculated for the Ballik-Ramsay (b 3 Sigma g - a 3 Pi u), Fox-Herzberg (e 3 Pi g-a 3 Pi u) and Swan (d 3 Pi g-a 3 Pi u) band systems of C2, which appear in a variety of terrestrial and astrophysical sources. Electronic wave functions of the a 3 Pi u, b 2 Sigma g -, d 3 Pi g and e 3 Pi g states of C2 are obtained by means of a self-consistent field plus configuration interaction calculation using an atomic basis of 46 Slater-type orbitals, and theoretical potential energy curves and spectroscopic constants for the four electronic states were computed. The results obtained for both the potential energy curves and electronic transition moments are found to be in good agreement with experimental data.

Penetration with Long Rods: A Theoretical Framework and Comparison with Instrumented Impacts,

DTIC Science & Technology

1980-06-01

theoretical framework for an experimental program is described. The theory of one dimensional wave propagation is used to show how data from instrumented long rods and targets may be fitted together to give a...the theoretical framework . In the final section the results to date are discussed.

Cosmopolitanism: Extending Our Theoretical Framework for Transcultural Technical Communication Research and Teaching

ERIC Educational Resources Information Center

Palmer, Zsuzsanna Bacsa

2013-01-01

The effects of globalization on communication products and processes have resulted in document features and interactional practices that are sometimes difficult to describe within current theoretical frameworks of inter/transcultural technical communication. Although it has been recognized in our field that the old theoretical frameworks and…

Electron collisions with small esters: A joint experimental-theoretical investigation

NASA Astrophysics Data System (ADS)

de Souza, G. L. C.; da Silva, L. A.; de Sousa, W. J. C.; Sugohara, R. T.; Iga, I.; dos Santos, A. S.; Machado, L. E.; Homem, M. G. P.; Brescansin, L. M.; Lucchese, R. R.; Lee, M.-T.

2016-03-01

A theoretical and experimental investigation on elastic electron scattering by two small esters, namely, methyl formate and ethyl acetate, is reported. Experimental differential, integral, and momentum-transfer cross sections are given in the 30-1000 eV and 10∘-120∘ ranges. The relative-flow technique was used to determine such quantities. Particularly for methyl formate, a theoretical study was also carried out in the 1-500 eV range. A complex optical potential derived from a Hartree-Fock molecular wave function was used to represent the collision dynamics, whereas the Padé approximation was used to solve the scattering equations. In addition, calculations based on the framework of the independent-atom model (IAM) were also performed for both targets. In general, there is good agreement between our experimental data and the present theoretical results calculated using the Padé approximation. The theoretical results using the IAM also agree well with the experimental data at 200 eV and above. Moreover, for methyl formate, our calculations reveal a 2A'' (π*) resonance at about 3.0 eV and a σ*-type resonance centered at about 8.0 eV in the 2A' scattering channel. The π* resonance is also seen in other targets containing a carbonyl group.

Theoretical structures and binding energies of RNA-RNA/cyanine dyes and spectroscopic properties of cyanine dyes

NASA Astrophysics Data System (ADS)

Salaeh, Salsabila; Chong, Wei Lim; Dokmaisrijan, Supaporn; Payaka, Apirak; Yana, Janchai; Nimmanpipug, Piyarat; Lee, Vannajan Sanghiran; Dumri, Kanchana; Anh, Dau Hung

2014-10-01

Cyanine dyes have been widely used as a fluorescence probe for biomolecules and protein labeling. The mostly used cyanine dyes for nucleic acids labeling are DiSC2(3), DiSC2(5), and DiSC2(7). The possible structures and binding energies of RNA-RNA/Cyanine dyes were predicted theoretically using AutoDock Vina. The results showed that cyanine dyes and bases of RNA-RNA have the van der Waals and pi-pi interactions. The maximum absorption wavelength in the visible region obtained from the TD-DFT calculations of all cyanine dyes in the absence of the RNA-RNA double strand showed the bathochromic shift.

The study of theoretical and experimental feasibilities of the rocket fuel components ignition by laser radiation

NASA Astrophysics Data System (ADS)

Belyaev, Vadim S.; Guterman, Vitaly Y.; Ivanov, Anatoly V.

2004-06-01

The report presents the theoretical and experimental results obtained during the first year of the ISTC project No. 1926. The energy and temporal characteristics of the laser radiation necessary to ignite the working components mixture in a rocket engine combustion chamber have been predicted. Two approaches have been studied: the optical gas fuel laser-induced breakdown; the laser-initiated plasma torch on target surface. The possibilities and conditions of the rocket fuel components ignition by a laser beam in the differently designed combustion chambers have been estimated and studied. The comparative analysis shows that both the optical spark and light focusing on target techniques can ignite the mixture.

Microwave spectrum and structure of bicyclo /1.1.1/ pentanone and comparison with several theoretical structures

NASA Technical Reports Server (NTRS)

Mcrae, Glenn A.; Cohen, Edward A.; Sponsler, Michael B.; Dougherty, Dennis A.

1986-01-01

The microwave spectra of five isotopic species of bicyclo (1.1.1) pentanone have been investigated. The rotational constants along with various centrifugal distortion constants for each species have been determined. From the rotational constants, a complete r(s) structure has been determined for the heavy atoms. Analysis of Stark effect measurements has shown the dipole moment to be along the a principal inertial axis with a magnitude of 3.164 (5) D. These results are compared with those obtained by four current theoretical methods: molecular mechanics (MM2), MNDO, and Hartree-Fock ab initio theory with STO-3G and 3-21G basis sets.

Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations

NASA Astrophysics Data System (ADS)

Sievänen, Elina; Toušek, Jaromír; Lunerová, Kamila; Marek, Jaromír; Jankovská, Dagmar; Dvorská, Margita; Marek, Radek

2010-08-01

In this article we present a detailed structural investigation for five homoisoflavonoids, molecules important from the pharmacological point of view. For studying the electron distribution as well as its influence on the physicochemical properties, NMR spectroscopy, X-ray diffraction, and theoretical calculations have been used. Nuclear magnetic shieldings obtained by using DFT calculations for optimized molecular geometries are correlated with the experimentally determined chemical shifts. The theoretical data are well in agreement with the experimental values. The single crystal X-ray structures of homoisoflavonoid derivatives 1, 3, and 4 have been solved. The molecular geometries and crystal packing determined by X-ray diffraction are used for characterizing the intermolecular interactions. Electron distribution is crucial for the stability of radicals and hence the antioxidant efficiency of flavonoid structures. The hydrogen bonding governs the formation of complexes of homoisoflavonoids with biological targets.

A theoretical study of a laminar diffusion flame

NASA Technical Reports Server (NTRS)

Frair, K. L.

1978-01-01

Theoretical models of an axisymmetric laminar diffusion flame are discussed, with an emphasis on the behavior of such flames at increasing pressures. The flame-sheet or Burke-Schumann model (in terms of Bessel functions) and various boundary layer numerical solutions are presented and their results compared with experimental data. The most promising theoretical model combines the numerical flow field solution of the Patankar-Spalding computer code with the Pratt-Wormeck chemical reaction subroutine. The flame shapes for pressures of 1, 5, 10, 20, and 50 atmospheres were computed and agree remarkably well with experimental data. There is a noticeable shape change with pressure, believed to be a result of buoyancy effects. The chemical concentration profiles do not exhibit much dependence on pressure, a reflection of the fact that only one chemical mechanism was utilized at all pressures.

Quantum-Theoretical Methods and Studies Relating to Properties of Materials

DTIC Science & Technology

1989-12-19

particularly sensitive to the behavior of the electron distribution close to the nuclei, which contributes only to E(l). Although the above results were...other condensed phases. So it was a useful test case to test the behavior of the theoretical computations for the gas phase relative to that in the...increasingly complicated and time- comsuming electron-correlation approximations should assure a small error in the theoret- ically computed enthalpy for a

Theoretical investigation of the electronic structure of a substituted nickel phthalocyanine

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

Kaur, Prabhjot, E-mail: prabhphysics@gmail.com; Sachdeva, Ritika; Singh, Sukhwinder

2016-05-23

The optimized geometry and electronic structure of an organic compound nickel phthalocyanine tetrasulfonic acid tetra sodium salt have been investigated using density functional theory. We have also optimized the structure of nickel phthalocyanine tetrasulfonic acid tetra sodium salt in dimethyl sulfoxide to study effects of solvent on the electronic structure and transitions. Experimentally, the electronic transitions have been studied using UV-VIS spectroscopic technique. It is observed that the electronic transitions obtained from the theoretical studies generally agree with the experiment.

Theoretical and numerical study of axisymmetric lattice Boltzmann models

NASA Astrophysics Data System (ADS)

Huang, Haibo; Lu, Xi-Yun

2009-07-01

The forcing term in the lattice Boltzmann equation (LBE) is usually used to mimic Navier-Stokes equations with a body force. To derive axisymmetric model, forcing terms are incorporated into the two-dimensional (2D) LBE to mimic the additional axisymmetric contributions in 2D Navier-Stokes equations in cylindrical coordinates. Many axisymmetric lattice Boltzmann D2Q9 models were obtained through the Chapman-Enskog expansion to recover the 2D Navier-Stokes equations in cylindrical coordinates [I. Halliday , Phys. Rev. E 64, 011208 (2001); K. N. Premnath and J. Abraham, Phys. Rev. E 71, 056706 (2005); T. S. Lee, H. Huang, and C. Shu, Int. J. Mod. Phys. C 17, 645 (2006); T. Reis and T. N. Phillips, Phys. Rev. E 75, 056703 (2007); J. G. Zhou, Phys. Rev. E 78, 036701 (2008)]. The theoretical differences between them are discussed in detail. Numerical studies were also carried out by simulating two different flows to make a comparison on these models’ accuracy and τ sensitivity. It is found all these models are able to obtain accurate results and have the second-order spatial accuracy. However, the model C [J. G. Zhou, Phys. Rev. E 78, 036701 (2008)] is the most stable one in terms of τ sensitivity. It is also found that if density of fluid is defined in its usual way and not directly relevant to source terms, the lattice Boltzmann model seems more stable.

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.

Theoretical extension and experimental demonstration of spectral compression in second-harmonic generation by Fresnel-inspired binary phase shaping

NASA Astrophysics Data System (ADS)

Li, Baihong; Dong, Ruifang; Zhou, Conghua; Xiang, Xiao; Li, Yongfang; Zhang, Shougang

2018-05-01

Selective two-photon microscopy and high-precision nonlinear spectroscopy rely on efficient spectral compression at the desired frequency. Previously, a Fresnel-inspired binary phase shaping (FIBPS) method was theoretically proposed for spectral compression of two-photon absorption and second-harmonic generation (SHG) with a square-chirped pulse. Here, we theoretically show that the FIBPS can introduce a negative quadratic frequency phase (negative chirp) by analogy with the spatial-domain phase function of Fresnel zone plate. Thus, the previous theoretical model can be extended to the case where the pulse can be transformed limited and in any symmetrical spectral shape. As an example, we experimentally demonstrate spectral compression in SHG by FIBPS for a Gaussian transform-limited pulse and show good agreement with the theory. Given the fundamental pulse bandwidth, a narrower SHG bandwidth with relatively high intensity can be obtained by simply increasing the number of binary phases. The experimental results also verify that our method is superior to that proposed in [Phys. Rev. A 46, 2749 (1992), 10.1103/PhysRevA.46.2749]. This method will significantly facilitate the applications of selective two-photon microscopy and spectroscopy. Moreover, as it can introduce negative dispersion, hence it can also be generalized to other applications in the field of dispersion compensation.

Inferring electric fields and currents from ground magnetometer data - A test with theoretically derived inputs

NASA Technical Reports Server (NTRS)

Wolf, R. A.; Kamide, Y.

1983-01-01

Advanced techniques considered by Kamide et al. (1981) seem to have the potential for providing observation-based high time resolution pictures of the global ionospheric current and electric field patterns for interesting events. However, a reliance on the proposed magnetogram-inversion schemes for the deduction of global ionospheric current and electric field patterns requires proof that reliable results are obtained. 'Theoretical' tests of the accuracy of the magnetogram inversion schemes have, therefore, been considered. The present investigation is concerned with a test, involving the developed KRM algorithm and the Rice Convection Model (RCM). The test was successful in the sense that there was overall agreement between electric fields and currents calculated by the RCM and KRM schemes.

Elementary Theoretical Forms for the Spatial Power Spectrum of Earth's Crustal Magnetic Field

NASA Technical Reports Server (NTRS)

Voorhies, C.

1998-01-01

The magnetic field produced by magnetization in Earth's crust and lithosphere can be distinguished from the field produced by electric currents in Earth's core because the spatial magnetic power spectrum of the crustal field differs from that of the core field. Theoretical forms for the spectrum of the crustal field are derived by treating each magnetic domain in the crust as the point source of a dipole field. The geologic null-hypothesis that such moments are uncorrelated is used to obtain the magnetic spectrum expected from a randomly magnetized, or unstructured, spherical crust of negligible thickness. This simplest spectral form is modified to allow for uniform crustal thickness, ellipsoidality, and the polarization of domains by an periodically reversing, geocentric axial dipole field from Earth's core. Such spectra are intended to describe the background crustal field. Magnetic anomalies due to correlated magnetization within coherent geologic structures may well be superimposed upon this background; yet representing each such anomaly with a single point dipole may lead to similar spectral forms. Results from attempts to fit these forms to observational spectra, determined via spherical harmonic analysis of MAGSAT data, are summarized in terms of amplitude, source depth, and misfit. Each theoretical spectrum reduces to a source factor multiplied by the usual exponential function of spherical harmonic degree n due to geometric attenuation with attitude above the source layer. The source factors always vary with n and are approximately proportional to n(exp 3) for degrees 12 through 120. The theoretical spectra are therefore not directly proportional to an exponential function of spherical harmonic degree n. There is no radius at which these spectra are flat, level, or otherwise independent of n.

Theoretical analysis of factors controlling the nonalternating CO/C(2)H(4) copolymerization.

PubMed

Haras, Alicja; Michalak, Artur; Rieger, Bernhard; Ziegler, Tom

2005-06-22

A [P-O]Pd catalyst based on o-alkoxy derivatives of diphenylphosphinobenzene sulfonic acid (I) has recently been shown by Drent et al. to perform nonalternating CO/C(2)H(4) copolymerization with subsequent incorporation of ethylene units into the polyketone chain. The origin of the nonalternation is investigated in a theoretical study of I, where calculated activation barriers and reaction heats of all involved elementary steps are used to generate a complete kinetic model. The kinetic model is able to account for the observed productivity and degree of nonalternation as a function of temperature. Consistent with the energy changes obtained for the real catalyst model, the selectivity toward a nonalternating distribution of both comonomers appears to be mainly a result of a strong destabilization of the Pd-acyl complex.

A game-theoretic method for cross-layer stochastic resilient control design in CPS

NASA Astrophysics Data System (ADS)

Shen, Jiajun; Feng, Dongqin

2018-03-01

In this paper, the cross-layer security problem of cyber-physical system (CPS) is investigated from the game-theoretic perspective. Physical dynamics of plant is captured by stochastic differential game with cyber-physical influence being considered. The sufficient and necessary condition for the existence of state-feedback equilibrium strategies is given. The attack-defence cyber interactions are formulated by a Stackelberg game intertwined with stochastic differential game in physical layer. The condition such that the Stackelberg equilibrium being unique and the corresponding analytical solutions are both provided. An algorithm is proposed for obtaining hierarchical security strategy by solving coupled games, which ensures the operational normalcy and cyber security of CPS subject to uncertain disturbance and unexpected cyberattacks. Simulation results are given to show the effectiveness and performance of the proposed algorithm.

Improper ferroelectricity: A theoretical and experimental investigation

NASA Astrophysics Data System (ADS)

Hardy, J. R.; Ullman, F. G.

1984-02-01

A combined theoretical and experimental study has been made of the origins and properties of the improper ferroelectricity associated with structural modulations of non-zero wavelengths. Two classes of materials have been studied: rare earth molybdates (specifically, gadolinium molybdate: GMO), and potassium selenate and its isomorphs. In the former, the modulation is produced by a zone boundary phonon instability, and in the latter by the instability of a phonon of wave vector approximately two-thirds of the way to the zone-boundary. In the second case the initial result is a modulated structure whose repeat distance is not a rational multiple of the basic lattice repeat distance. This result is a modulated polarization which, when the basic modulation locks in to a rational multiple of the lattice spacing, becomes uniform, and improper ferroelectricity results. The origins of these effects have been elucidated by theoretical studies, initially semi-empirical, but subsequently from first-principles. These complemented the experimental work, which primarily used inelastic light scattering, uniaxial stress, and hydrostatic pressure, to probe the balance between the interionic forces through the effects on the phonons and dielectric properties.

An experimental-theoretical study of free vibrations of plates on elastic point supports

NASA Technical Reports Server (NTRS)

Leuner, T. R.

1972-01-01

A theoretical and experimental study is made to investigate the effect on plate vibrations of varying the stiffness of corner elastic point supports. A theoretical model is developed using a Rayleigh-Ritz analysis which approximates the plate mode shapes as products of free-free beam modes. The elastic point supports are modelled both as massless translational springs, and springs with tip masses. The tip masses are included to better represent the experimental supports. An experiment is constructed using the bending stiffness of horizontal beams to support a square plate at its four corners. The stiffness of these supports can be varied over such a range that the plate fundamental frequency is lowered to 40% of the rigid support frequency. The variation with support stiffness of the frequencies of the first eight plate modes is measured, and compared with the theoretical results. The plate mode shapes for rigid supports are analyzed using holographic interferometry. There is excellent agreement between the theoretical and experimental results, except for high plate modes where the theoretical model is demonstrated to be inadequate.

Number theoretical foundations in cryptography

NASA Astrophysics Data System (ADS)

Atan, Kamel Ariffin Mohd

2017-08-01

In recent times the hazards in relationships among entities in different establishments worldwide have generated exciting developments in cryptography. Central to this is the theory of numbers. This area of mathematics provides very rich source of fundamental materials for constructing secret codes. Some number theoretical concepts that have been very actively used in designing crypto systems will be highlighted in this presentation. This paper will begin with introduction to basic number theoretical concepts which for many years have been thought to have no practical applications. This will include several theoretical assertions that were discovered much earlier in the historical development of number theory. This will be followed by discussion on the "hidden" properties of these assertions that were later exploited by designers of cryptosystems in their quest for developing secret codes. This paper also highlights some earlier and existing cryptosystems and the role played by number theoretical concepts in their constructions. The role played by cryptanalysts in detecting weaknesses in the systems developed by cryptographers concludes this presentation.

Chaotic advection at large Péclet number: Electromagnetically driven experiments, numerical simulations, and theoretical predictions

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

Figueroa, Aldo; Meunier, Patrice; Villermaux, Emmanuel

2014-01-15

We present a combination of experiment, theory, and modelling on laminar mixing at large Péclet number. The flow is produced by oscillating electromagnetic forces in a thin electrolytic fluid layer, leading to oscillating dipoles, quadrupoles, octopoles, and disordered flows. The numerical simulations are based on the Diffusive Strip Method (DSM) which was recently introduced (P. Meunier and E. Villermaux, “The diffusive strip method for scalar mixing in two-dimensions,” J. Fluid Mech. 662, 134–172 (2010)) to solve the advection-diffusion problem by combining Lagrangian techniques and theoretical modelling of the diffusion. Numerical simulations obtained with the DSM are in reasonable agreement withmore » quantitative dye visualization experiments of the scalar fields. A theoretical model based on log-normal Probability Density Functions (PDFs) of stretching factors, characteristic of homogeneous turbulence in the Batchelor regime, allows to predict the PDFs of scalar in agreement with numerical and experimental results. This model also indicates that the PDFs of scalar are asymptotically close to log-normal at late stages, except for the large concentration levels which correspond to low stretching factors.« less

Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory.

PubMed

Inkaya, Ersin; Dinçer, Muharrem; Sahan, Emine; Yıldırım, Ismail

2013-10-01

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, (1)H NMR, (13)C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z=2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values. Copyright © 2013 Elsevier B.V. All rights reserved.

Top: Latest results from the Tevatron - Cross section and mass

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

M. Coca

2003-09-02

The Tevatron is presently the world's only source of top quark production. This presentation summarizes the latest Run II results on top physics obtained by the CDF and D0 collaborations, using data taken until mid-January 2003. The first cross section measurements at 1.96 TeV in dilepton and lepton+jets channels agree with the NLO (Next-to-Leading-Order) theoretical predictions. Two top mass measurements, one by CDF using Run II data and another by D0 using an improved technique anticipate the improvements to come in the near future.

Theoretical and experimental aspects of chaos control by time-delayed feedback.

PubMed

Just, Wolfram; Benner, Hartmut; Reibold, Ekkehard

2003-03-01

We review recent developments for the control of chaos by time-delayed feedback methods. While such methods are easily applied even in quite complex experimental context the theoretical analysis yields infinite-dimensional differential-difference systems which are hard to tackle. The essential ideas for a general theoretical approach are sketched and the results are compared to electronic circuits and to high power ferromagnetic resonance experiments. Our results show that the control performance can be understood on the basis of experimentally accessible quantities without resort to any model for the internal dynamics.

The power of theoretical knowledge.

PubMed

Alligood, Martha Raile

2011-10-01

Nursing theoretical knowledge has demonstrated powerful contributions to education, research, administration and professional practice for guiding nursing thought and action. That knowledge has shifted the primary focus of the nurse from nursing functions to the person. Theoretical views of the person raise new questions, create new approaches and instruments for nursing research, and expand nursing scholarship throughout the world.

Obtaining highly excited eigenstates of the localized XX chain via DMRG-X.

PubMed

Devakul, Trithep; Khemani, Vedika; Pollmann, Frank; Huse, David A; Sondhi, S L

2017-12-13

We benchmark a variant of the recently introduced density matrix renormalization group (DMRG)-X algorithm against exact results for the localized random field XX chain. We find that the eigenstates obtained via DMRG-X exhibit a highly accurate l-bit description for system sizes much bigger than the direct, many-body, exact diagonalization in the spin variables is able to access. We take advantage of the underlying free fermion description of the XX model to accurately test the strengths and limitations of this algorithm for large system sizes. We discuss the theoretical constraints on the performance of the algorithm from the entanglement properties of the eigenstates, and its actual performance at different values of disorder. A small but significant improvement to the algorithm is also presented, which helps significantly with convergence. We find that, at high entanglement, DMRG-X shows a bias towards eigenstates with low entanglement, but can be improved with increased bond dimension. This result suggests that one must be careful when applying the algorithm for interacting many-body localized spin models near a transition.This article is part of the themed issue 'Breakdown of ergodicity in quantum systems: from solids to synthetic matter'. © 2017 The Author(s).

Digital Sound Encryption with Logistic Map and Number Theoretic Transform

NASA Astrophysics Data System (ADS)

Satria, Yudi; Gabe Rizky, P. H.; Suryadi, MT

2018-03-01

Digital sound security has limits on encrypting in Frequency Domain. Number Theoretic Transform based on field (GF 2521 – 1) improve and solve that problem. The algorithm for this sound encryption is based on combination of Chaos function and Number Theoretic Transform. The Chaos function that used in this paper is Logistic Map. The trials and the simulations are conducted by using 5 different digital sound files data tester in Wave File Extension Format and simulated at least 100 times each. The key stream resulted is random with verified by 15 NIST’s randomness test. The key space formed is very big which more than 10469. The processing speed of algorithm for encryption is slightly affected by Number Theoretic Transform.

Orlistat interaction with sibutramine and carnitine. A physicochemical and theoretical study

NASA Astrophysics Data System (ADS)

Nicolás-Vázquez, Inés; Hinojosa Torres, Jaime; Cruz Borbolla, Julián; Miranda Ruvalcaba, René; Aceves-Hernández, Juan Manuel

2014-03-01

Chemical degradation of orlistat, (ORT) after melting and reaction of decomposition byproducts with sibutramine, SIB was studied. Interactions between the active pharmaceutical ingredients by using thermal analysis, TA, methods and other experimental techniques such as PXRD, IR and UV-vis spectroscopies were carried out to investigate chemical reactions between components. It was found that orlistat melts with decomposition and byproducts quickly affect sibutramine molecule and then reacting also with carnitine, CRN when the three active pharmaceutical ingredients (API's) are mixed. However ORT byproducts do not react when ORT is mixed only with carnitine. It was found that compounds containing chlorine atoms react easily with orlistat when the temperature increases up to its melting point. Some reaction mechanisms of orlistat decomposition are proposed, the fragments in the mechanisms were found in the corresponding mass spectra. Results obtained indicate that special studies should be carried out in the formulation stage before the final composition of a poly-pill could be established. Similar results are commonly found for compounds very prone to react in presence of water, light and/or temperature. In order to explain the reactivity of orlistat with sibutramine and carnitine, theoretical calculations were carried out and the results are in agreement with the experimental results.

An information theoretic approach to use high-fidelity codes to calibrate low-fidelity codes

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

Lewis, Allison, E-mail: lewis.allison10@gmail.com; Smith, Ralph; Williams, Brian

For many simulation models, it can be prohibitively expensive or physically infeasible to obtain a complete set of experimental data to calibrate model parameters. In such cases, one can alternatively employ validated higher-fidelity codes to generate simulated data, which can be used to calibrate the lower-fidelity code. In this paper, we employ an information-theoretic framework to determine the reduction in parameter uncertainty that is obtained by evaluating the high-fidelity code at a specific set of design conditions. These conditions are chosen sequentially, based on the amount of information that they contribute to the low-fidelity model parameters. The goal is tomore » employ Bayesian experimental design techniques to minimize the number of high-fidelity code evaluations required to accurately calibrate the low-fidelity model. We illustrate the performance of this framework using heat and diffusion examples, a 1-D kinetic neutron diffusion equation, and a particle transport model, and include initial results from the integration of the high-fidelity thermal-hydraulics code Hydra-TH with a low-fidelity exponential model for the friction correlation factor.« less

Net alkalinity and net acidity 1: Theoretical considerations

USGS Publications Warehouse

Kirby, C.S.; Cravotta, C.A.

2005-01-01

Net acidity and net alkalinity are widely used, poorly defined, and commonly misunderstood parameters for the characterization of mine drainage. The authors explain theoretical expressions of 3 types of alkalinity (caustic, phenolphthalein, and total) and acidity (mineral, CO2, and total). Except for rarely-invoked negative alkalinity, theoretically defined total alkalinity is closely analogous to measured alkalinity and presents few practical interpretation problems. Theoretically defined "CO 2-acidity" is closely related to most standard titration methods with an endpoint pH of 8.3 used for determining acidity in mine drainage, but it is unfortunately named because CO2 is intentionally driven off during titration of mine-drainage samples. Using the proton condition/mass- action approach and employing graphs to illustrate speciation with changes in pH, the authors explore the concept of principal components and how to assign acidity contributions to aqueous species commonly present in mine drainage. Acidity is defined in mine drainage based on aqueous speciation at the sample pH and on the capacity of these species to undergo hydrolysis to pH 8.3. Application of this definition shows that the computed acidity in mg L -1 as CaCO3 (based on pH and analytical concentrations of dissolved FeII, FeIII, Mn, and Al in mg L -1):aciditycalculated=50{1000(10-pH)+[2(FeII)+3(FeIII)]/56+2(Mn)/ 55+3(Al)/27}underestimates contributions from HSO4- and H+, but overestimates the acidity due to Fe3+ and Al3+. However, these errors tend to approximately cancel each other. It is demonstrated that "net alkalinity" is a valid mathematical construction based on theoretical definitions of alkalinity and acidity. Further, it is shown that, for most mine-drainage solutions, a useful net alkalinity value can be derived from: (1) alkalinity and acidity values based on aqueous speciation, (2) measured alkalinity minus calculated acidity, or (3) taking the negative of the value obtained in a

Use of theoretical and conceptual frameworks in qualitative research.

PubMed

Green, Helen Elise

2014-07-01

To debate the definition and use of theoretical and conceptual frameworks in qualitative research. There is a paucity of literature to help the novice researcher to understand what theoretical and conceptual frameworks are and how they should be used. This paper acknowledges the interchangeable usage of these terms and researchers' confusion about the differences between the two. It discusses how researchers have used theoretical and conceptual frameworks and the notion of conceptual models. Detail is given about how one researcher incorporated a conceptual framework throughout a research project, the purpose for doing so and how this led to a resultant conceptual model. Concepts from Abbott (1988) and Witz ( 1992 ) were used to provide a framework for research involving two case study sites. The framework was used to determine research questions and give direction to interviews and discussions to focus the research. Some research methods do not overtly use a theoretical framework or conceptual framework in their design, but this is implicit and underpins the method design, for example in grounded theory. Other qualitative methods use one or the other to frame the design of a research project or to explain the outcomes. An example is given of how a conceptual framework was used throughout a research project. Theoretical and conceptual frameworks are terms that are regularly used in research but rarely explained. Textbooks should discuss what they are and how they can be used, so novice researchers understand how they can help with research design. Theoretical and conceptual frameworks need to be more clearly understood by researchers and correct terminology used to ensure clarity for novice researchers.

Providing theoretical data for detection of four formamidic acid isomers in astrophysical media

NASA Astrophysics Data System (ADS)

Vichietti, R. M.; da Silva, A. B. F.; Haiduke, R. L. A.

2018-03-01

We present a theoretical study, so that molecular data (geometrical parameters, vibrational frequencies, infrared intensities, electronic energies, enthalpies, and Gibbs energies) of four formamidic acid (FA) isomers (labeled here as FA1, FA2, FA3, and FA4) and formamide (HCONH2) are obtained from CCSD/cc-pVTZ, CCSD/aug-cc-pVTZ, CCSD/cc-pVQZ, and CCSD(T)/cc-pVTZ calculations. Furthermore, on the basis of insufficient or even lacking theoretical and experimental results in the literature, we employed the aforementioned theory levels to determine benchmark values of dipole moments and rotational constants for these four FA isomers in order to contribute for their detection in astrophysical environments. Besides, we provide for the first time data about forward and reverse rate constants (200-4000 K) and Arrhenius' parameters for each interconversion reaction between pairs of FA isomers as well as for the tautomeric process involving FA4 and formamide, which were calculated from a Complete Basis Set (CBS) extrapolation equation obtained at CCSD/cc-pVTZ optimized geometries. Our kinetic analysis indicated a faster interconversion between the FA structures in comparison with the FA4 ↔ HCONH2 process, suggesting that these isomers could co-exist in astrophysical media. Finally, we estimated that these isomers may be detected with relative abundances, [FAx]/[HCONH2] (x = 1, 2, 3, and 4), between ∼0.01 and ∼0.1% in astrophysical sources at chemical equilibrium conditions and temperatures around 1000 K. However, these ratios can become as high as ∼1, ∼3, and ∼5%, respectively, in hotter regions with temperatures around 2000, 3000, and 4000 K (expected, for example, in massive star-forming regions).

von Neumann's Law: Theoretical and Microgravity Experimental Comparison for Coarsening Diffusion in Bubble Lattices

NASA Technical Reports Server (NTRS)

Noever, David A.

2000-01-01

The effects of gravity in influencing the theoretical limit for bubble lattice coarsening and aging behavior, otherwise called von Neumann's law, is examined theoretically and experimentally. Preliminary microgravity results will be discussed.

Experimental, Theoretical, and Computational Investigation of Separated Nozzle Flows

NASA Technical Reports Server (NTRS)

Hunter, Craig A.

2004-01-01

A detailed experimental, theoretical, and computational study of separated nozzle flows has been conducted. Experimental testing was performed at the NASA Langley 16-Foot Transonic Tunnel Complex. As part of a comprehensive static performance investigation, force, moment, and pressure measurements were made and schlieren flow visualization was obtained for a sub-scale, non-axisymmetric, two-dimensional, convergent- divergent nozzle. In addition, two-dimensional numerical simulations were run using the computational fluid dynamics code PAB3D with two-equation turbulence closure and algebraic Reynolds stress modeling. For reference, experimental and computational results were compared with theoretical predictions based on one-dimensional gas dynamics and an approximate integral momentum boundary layer method. Experimental results from this study indicate that off-design overexpanded nozzle flow was dominated by shock induced boundary layer separation, which was divided into two distinct flow regimes; three- dimensional separation with partial reattachment, and fully detached two-dimensional separation. The test nozzle was observed to go through a marked transition in passing from one regime to the other. In all cases, separation provided a significant increase in static thrust efficiency compared to the ideal prediction. Results indicate that with controlled separation, the entire overexpanded range of nozzle performance would be within 10% of the peak thrust efficiency. By offering savings in weight and complexity over a conventional mechanical exhaust system, this may allow a fixed geometry nozzle to cover an entire flight envelope. The computational simulation was in excellent agreement with experimental data over most of the test range, and did a good job of modeling internal flow and thrust performance. An exception occurred at low nozzle pressure ratios, where the two-dimensional computational model was inconsistent with the three-dimensional separation

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.

a Theoretical and Experimental Investigation of 1/F Noise in the Alpha Decay Rates of AMERICIUM-241.

NASA Astrophysics Data System (ADS)

Pepper, Gary T.

New experimental methods and data analysis techniques were used to investigate the hypothesis of the existence of 1/f noise in a alpha particle emission rates for ^{241}Am. Experimental estimates of the flicker floor were found to be almost two orders of magnitude less than Handel's theoretical prediction and previous measurements. The existence of a flicker floor for ^{57}Co decay, a process for which no charged particles are emitted, indicate that instrumental instability is likely responsible for the values of the flicker floor obtained. The experimental results and the theoretical arguments presented indicate that a re-examination of Handel's theory of 1/f noise is appropriate. Methods of numerical simulation of noise processes with a 1/f^{rm n} power spectral density were developed. These were used to investigate various statistical aspects of 1/f ^{rm n} noise. The probability density function for the Allan variance was investigated in order to establish confidence limits for the observations made. The effect of using grouped (correlated) data, for evaluating the Allan variance, was also investigated.

Theoretical microwave spectral constants for C2N, C2N/+/, and C3H

NASA Technical Reports Server (NTRS)

Green, S.

1980-01-01

Theoretical microwave spectral constants have been computed for C2N, C3H, and C2N(+). For C2N these are compared with values obtained from optical data. Calculated hyperfine constants are also presented for HNC, DNC, and HCNH(+). The possibility of observing these species in dense interstellar clouds is discussed.

Theoretical and experimental studies on ionic currents in nanopore-based biosensors.

PubMed

Liu, Lei; Li, Chu; Ma, Jian; Wu, Yingdong; Ni, Zhonghua; Chen, Yunfei

2014-12-01

Novel generation of analytical technology based on nanopores has provided possibilities to fabricate nanofluidic devices for low-cost DNA sequencing or rapid biosensing. In this paper, a simplified model was suggested to describe DNA molecule's translocation through a nanopore, and the internal potential, ion concentration, ionic flowing speed and ionic current in nanopores with different sizes were theoretically calculated and discussed on the basis of Poisson-Boltzmann equation, Navier-Stokes equation and Nernst-Planck equation by considering several important parameters, such as the applied voltage, the thickness and the electric potential distributions in nanopores. In this way, the basic ionic currents, the modulated ionic currents and the current drops induced by translocation were obtained, and the size effects of the nanopores were carefully compared and discussed based on the calculated results and experimental data, which indicated that nanopores with a size of 10 nm or so are more advantageous to achieve high quality ionic current signals in DNA sensing.

Nonlocal approach to the analysis of the stress distribution in granular systems. I. Theoretical framework

NASA Astrophysics Data System (ADS)

Kenkre, V. M.; Scott, J. E.; Pease, E. A.; Hurd, A. J.

1998-05-01

A theoretical framework for the analysis of the stress distribution in granular materials is presented. It makes use of a transformation of the vertical spatial coordinate into a formal time variable and the subsequent study of a generally non-Markoffian, i.e., memory-possessing (nonlocal) propagation equation. Previous treatments are obtained as particular cases corresponding to, respectively, wavelike and diffusive limits of the general evolution. Calculations are presented for stress propagation in bounded and unbounded media. They can be used to obtain desired features such as a prescribed stress distribution within the compact.

Comparison of information theoretic divergences for sensor management

NASA Astrophysics Data System (ADS)

Yang, Chun; Kadar, Ivan; Blasch, Erik; Bakich, Michael

2011-06-01

In this paper, we compare the information-theoretic metrics of the Kullback-Leibler (K-L) and Renyi (α) divergence formulations for sensor management. Information-theoretic metrics have been well suited for sensor management as they afford comparisons between distributions resulting from different types of sensors under different actions. The difference in distributions can also be measured as entropy formulations to discern the communication channel capacity (i.e., Shannon limit). In this paper, we formulate a sensor management scenario for target tracking and compare various metrics for performance evaluation as a function of the design parameter (α) so as to determine which measures might be appropriate for sensor management given the dynamics of the scenario and design parameter.

Using experimental studies and theoretical calculations to analyze the molecular mechanism of coumarin, p-hydroxybenzoic acid, and cinnamic acid

NASA Astrophysics Data System (ADS)

Hsieh, Tiane-Jye; Su, Chia-Ching; Chen, Chung-Yi; Liou, Chyong-Huey; Lu, Li-Hwa

2005-05-01

Three natural products, Coumarin ( 1), p-hydroxybenzoic acid ( 2), trans-cinnamic acid ( 3) were isolated from the natural plant of indigenous cinnamon and the structures including relative stereochemistry were elucidated on the basis of spectroscopic data and theoretical calculations. Their sterochemical structures were determined by NMR spectroscopy, mass spectroscopy, and X-ray crystallography. The p-hydroxybenzoic acid complex with water is reported to show the existence of two hydrogen bonds. The two hydrogen bonds are formed in the water molecule of two hydrogen-accepting oxygen of carbonyl group of the p-hydroxybenzoic acid. The intermolecular interaction two hydrogen bond of the model system of the water- p-hydroxybenzoic acid was investigated. An experimental study and a theoretical analysis using the B3LYP/6-31G* method in the GAUSSIAN-03 package program were conducted on the three natural products. The theoretical results are supplemented by experimental data. Optimal geometric structures of three compounds were also determined. The calculated molecular mechanics compared quite well with those obtained from the experimental data. The ionization potentials, highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy, energy gaps, heat of formation, atomization energies, and vibration frequencies of the compounds were also calculated. The results of the calculations show that three natural products are stable molecules with high reactive and various other physical properties. The study also provided an explicit understanding of the sterochemical structure and thermodynamic properties of the three natural products.

Synthesis, structural characterization and comparison of experimental and theoretical results by DFT level of molecular structure of 4-(4-methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole.

PubMed

Düğdü, Esra; Ünver, Yasemin; Ünlüer, Dilek; Tanak, Hasan; Sancak, Kemal; Köysal, Yavuz; Işık, Şamil

2013-05-01

4-(4-Methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole (3) was synthesized from the reaction of ethyl N'-acetylacetohydrazonate (1) with 2-(4-methoxyphenyl)ethanamine (2). The structure of the title compound 3 has been inferred through IR, (1)H/(13)C NMR, mass spectrometry, elemental analyses and combination of X-ray crystallography and theoretical methods. In addition to the molecular geometry from X-ray determination, the molecular geometry and vibrational frequencies of the title compound 3 in the ground state, were calculated using the density functional method (B3LYP) with the 6-31G(d) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure and the theoretical vibrational frequencies show good agreement with experimental values. The nonlinear optical properties are also addressed theoretically. The predicted nonlinear optical properties of 3 are greater than ones of urea. In addition, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of the title compound were carried out at the B3LYP/6-31G(d) level of theory. Copyright © 2012. Published by Elsevier B.V.

Field theoretic approach to roughness corrections

NASA Astrophysics Data System (ADS)

Wu, Hua Yao; Schaden, Martin

2012-02-01

We develop a systematic field theoretic description of roughness corrections to the Casimir free energy of a massless scalar field in the presence of parallel plates with mean separation a. Roughness is modeled by specifying a generating functional for correlation functions of the height profile. The two-point correlation function being characterized by its variance, σ2, and correlation length, ℓ. We obtain the partition function of a massless scalar quantum field interacting with the height profile of the surface via a δ-function potential. The partition function is given by a holographic reduction of this model to three coupled scalar fields on a two-dimensional plane. The original three-dimensional space with a flat parallel plate at a distance a from the rough plate is encoded in the nonlocal propagators of the surface fields on its boundary. Feynman rules for this equivalent 2+1-dimensional model are derived and its counterterms constructed. The two-loop contribution to the free energy of this model gives the leading roughness correction. The effective separation, aeff, to a rough plate is measured to a plane that is displaced a distance ρ∝σ2/ℓ from the mean of its profile. This definition of the separation eliminates corrections to the free energy of order 1/a4 and results in unitary scattering matrices. We obtain an effective low-energy model in the limit ℓ≪a. It determines the scattering matrix and equivalent planar scattering surface of a very rough plate in terms of the single length scale ρ. The Casimir force on a rough plate is found to always weaken with decreasing correlation length ℓ. The two-loop approximation to the free energy interpolates between the free energy of the effective low-energy model and that of the proximity force approximation - the force on a very rough plate with σ≳0.5ℓ being weaker than on a planar Dirichlet surface at any separation.

Theoretical Foundations of Study of Cartography

NASA Astrophysics Data System (ADS)

Talhofer, Václav; Hošková-Mayerová, Šárka

2018-05-01

Cartography and geoinformatics are technical-based fields which deal with modelling and visualization of landscape in the form of a map. The theoretical foundation is necessary to obtain during study of cartography and geoinformatics based mainly on mathematics. For the given subjects, mathematics is necessary for understanding of many procedures that are connected to modelling of the Earth as a celestial body, to ways of its projection into a plane, to methods and procedures of modelling of landscape and phenomena in society and visualization of these models in the form of electronic as well as classic paper maps. Not only general mathematics, but also its extension of differential geometry of curves and surfaces, ways of approximation of lines and surfaces of functional surfaces, mathematical statistics and multi-criterial analyses seem to be suitable and necessary. Underestimation of the significance of mathematical education in cartography and geoinformatics is inappropriate and lowers competence of cartographers and professionals in geographic information science and technology to solve problems.

A theoretical review on electronic, magnetic and optical properties of silicene.

PubMed

Chowdhury, Suman; Jana, Debnarayan

2016-12-01

Inspired by the success of graphene, various two dimensional (2D) structures in free standing (FS) (hypothetical) form and on different substrates have been proposed recently. Silicene, a silicon counterpart of graphene, is predicted to possess massless Dirac fermions and to exhibit an experimentally accessible quantum spin Hall effect. Since the effective spin-orbit interaction is quite significant compared to graphene, buckling in silicene opens a gap of 1.55 meV at the Dirac point. This band gap can be further tailored by applying in plane stress, an external electric field, chemical functionalization and defects. In this topical theoretical review, we would like to explore the electronic, magnetic and optical properties, including Raman spectroscopy of various important derivatives of monolayer and bilayer silicene (BLS) with different adatoms (doping). The magnetic properties can be tailored by chemical functionalization, such as hydrogenation and introducing vacancy into the pristine planar silicene. Apart from some universal features of optical absorption present in all these 2D materials, the study on reflectivity modulation with doping (Al and P) concentration in silicene has indicated the emergence of some strong peaks having the robust characteristic of a doped reflective surface for both polarizations of the electromagnetic (EM) field. Besides this, attempts will be made to understand the electronic properties of silicene from some simple tight-binding Hamiltonian. We also point out the importance of shape dependence and optical anisotropy properties in silicene nanodisks and establish that a zigzag trigonal possesses the maximum magnetic moment. We also suggest future directions to be explored to make the synthesis of silicene and its various derivatives viable for verification of theoretical predictions. Although this is a fairly new route, the results obtained so far from experimental and theoretical studies in understanding silicene have shown

Experimental and theoretical analysis of integrated circuit (IC) chips on flexible substrates subjected to bending

NASA Astrophysics Data System (ADS)

Chen, Ying; Yuan, Jianghong; Zhang, Yingchao; Huang, Yonggang; Feng, Xue

2017-10-01

The interfacial failure of integrated circuit (IC) chips integrated on flexible substrates under bending deformation has been studied theoretically and experimentally. A compressive buckling test is used to impose the bending deformation onto the interface between the IC chip and the flexible substrate quantitatively, after which the failed interface is investigated using scanning electron microscopy. A theoretical model is established based on the beam theory and a bi-layer interface model, from which an analytical expression of the critical curvature in relation to the interfacial failure is obtained. The relationships between the critical curvature, the material, and the geometric parameters of the device are discussed in detail, providing guidance for future optimization flexible circuits based on IC chips.

Analysis of experimental results of the inlet for the NASA hypersonic research engine aerothermodynamic integration model. [wind tunnel tests of ramjet engine hypersonic inlets

NASA Technical Reports Server (NTRS)

Andrews, E. H., Jr.; Mackley, E. A.

1976-01-01

An aerodynamic engine inlet analysis was performed on the experimental results obtained at nominal Mach numbers of 5, 6, and 7 from the NASA Hypersonic Research Engine (HRE) Aerothermodynamic Integration Model (AIM). Incorporation on the AIM of the mixed-compression inlet design represented the final phase of an inlet development program of the HRE Project. The purpose of this analysis was to compare the AIM inlet experimental results with theoretical results. Experimental performance was based on measured surface pressures used in a one-dimensional force-momentum theorem. Results of the analysis indicate that surface static-pressure measurements agree reasonably well with theoretical predictions except in the regions where the theory predicts large pressure discontinuities. Experimental and theoretical results both based on the one-dimensional force-momentum theorem yielded inlet performance parameters as functions of Mach number that exhibited reasonable agreement. Previous predictions of inlet unstart that resulted from pressure disturbances created by fuel injection and combustion appeared to be pessimistic.

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.

A graph-theoretic method to quantify the airline route authority

NASA Technical Reports Server (NTRS)

Chan, Y.

1979-01-01

The paper introduces a graph-theoretic method to quantify the legal statements in route certificate which specifies the airline routing restrictions. All the authorized nonstop and multistop routes, including the shortest time routes, can be obtained, and the method suggests profitable route structure alternatives to airline analysts. This method to quantify the C.A.B. route authority was programmed in a software package, Route Improvement Synthesis and Evaluation, and demonstrated in a case study with a commercial airline. The study showed the utility of this technique in suggesting route alternatives and the possibility of improvements in the U.S. route system.

Theoretical Study of the Electric Dipole Moment Function of the CIO Molecule

NASA Technical Reports Server (NTRS)

Pettersson, Lars G. M.; Langhoff, Stephen R.; Chong, Delano P.

1986-01-01

The potential energy function and electric dipole moment function (EDMF) are computed for CIO Chi(sup 2)Pi using several different techniques to include electron correlation. The EDMF is used to compute Einstein coefficients, vibrational lifetimes, and dipole moments in higher vibrational levels. Remaining questions concerning the position of the maximum of the EDMF may be resolved through experimental measurement of dipole moments of higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 +/- 2 /sq cm atm in good agreement with three experimental values, but larger than a recent value of 5 /sq cm atm determined from infrared heterodyne spectroscopy. The theoretical methods used include SCF, CASSCF, multireference singles plus doubles configuration interaction (MRCI) and contracted CI, coupled pair functional (CPF), and a modified version of the CPF method. The results obtained using the different methods are critically compared.

Rate-coefficients and polarization results for the electron-impact excitation of Ar+ ion

NASA Astrophysics Data System (ADS)

Srivastava, Rajesh; Dipti, Dipti

2016-05-01

A fully relativistic distorted wave theory has been employed to study the electron impact excitation in Ar+ ion. Results have been obtained for the excitation cross-sections and rate-coefficients for the transitions from the ground state 3p5 (J = 3/2) to fine-structure levels of excited states 3p4 4 s, 3p4 4 p , 3p4 5 s, 3p4 5 p, 3p4 3 d and 3p4 4 d. Polarization of the radiation following the excitation has been calculated using the obtained magnetic sub-level cross-sections. Comparison of the present rate-coefficients is also done with the previously reported theoretical results for some unresolved fine structure transitions. Work is supported by DAE-BRNS Mumbai and CSIR, New Delhi.

Polarisation of auroral emission lines in the Earth's upper atmosphere : first results and perspectives

NASA Astrophysics Data System (ADS)

Lamy, H.; Barthelemy, M.; Simon Wedlund, C.; Lilensten, J.; Bommier, V.

2011-12-01

Polarisation of light is a key observable to provide information about asymmetry or anisotropy within a radiative source. Following the pioneering and controversial work of Duncan in 1959, the polarisation of auroral emission lines in the Earth's upper atmosphere has been overlooked for a long time, even though the red intense auroral line (6300Å) produced by collisional impacts with electrons precipitating along magnetic field lines is a good candidate to search for polarisation. This problem was investigated again by Lilensten et al (2006) and observations were obtained by Lilensten et al (2008) confirming that the red auroral emission line is polarised. More recent measurements obtained by Barthélemy et al (2011) are presented and discussed. The results are compared to predictions of the theoretical work of Bommier et al (2011) and are in good agreement. Following these encouraging results, a new dedicated spectropolarimeter is currently under construction between BIRA-IASB and IPAG to provide simultaneously the polarisation of the red line and of other interesting auroral emission lines such as N2+ 1NG (4278Å), other N2 bands, etc... Perspectives regarding the theoretical polarisation of some of these lines will be presented. The importance of these polarisation measurements in the framework of atmospheric modeling and geomagnetic activity will be discussed.

The effect of renal failure on 18F-FDG uptake: a theoretic assessment.

PubMed

Laffon, Eric; Cazeau, Anne-Laure; Monet, Antoine; de Clermont, Henri; Fernandez, Philippe; Marthan, Roger; Ducassou, Dominique

2008-12-01

This work addresses the issue of using (18)F-FDG PET in patients with renal failure. A model analysis has been developed to compare tissue (18)F-FDG uptake in a patient who has normal renal function with uptake in a theoretic limiting case that assumes tracer plasma decay is tracer physical decay and is trapped irreversibly. This comparison has allowed us to propose, in the limiting case, that the usually injected activity be lowered by a factor of 3. We also proposed that the PET static acquisition be obtained at about 160 min after tracer injection. These 2 proposals were aimed at obtaining a similar patient radiation dose and similar tissue (18)F-FDG uptake. In patients with arbitrary renal failure (i.e., between the 2 extremes of normal function and the theoretic limiting case), we propose that the injected activity be lowered (without exceeding a factor of 3) and that the acquisition be started between 45 and 160 min after tracer injection, depending on the severity of renal failure. Furthermore, the model also shows that the more severe the renal failure is, the more overestimated is the standardized uptake value, unless the renal failure indirectly impairs tissue sensitivity to insulin and hence glucose metabolism.

Information-Theoretical Analysis of EEG Microstate Sequences in Python.

PubMed

von Wegner, Frederic; Laufs, Helmut

2018-01-01

We present an open-source Python package to compute information-theoretical quantities for electroencephalographic data. Electroencephalography (EEG) measures the electrical potential generated by the cerebral cortex and the set of spatial patterns projected by the brain's electrical potential on the scalp surface can be clustered into a set of representative maps called EEG microstates. Microstate time series are obtained by competitively fitting the microstate maps back into the EEG data set, i.e., by substituting the EEG data at a given time with the label of the microstate that has the highest similarity with the actual EEG topography. As microstate sequences consist of non-metric random variables, e.g., the letters A-D, we recently introduced information-theoretical measures to quantify these time series. In wakeful resting state EEG recordings, we found new characteristics of microstate sequences such as periodicities related to EEG frequency bands. The algorithms used are here provided as an open-source package and their use is explained in a tutorial style. The package is self-contained and the programming style is procedural, focusing on code intelligibility and easy portability. Using a sample EEG file, we demonstrate how to perform EEG microstate segmentation using the modified K-means approach, and how to compute and visualize the recently introduced information-theoretical tests and quantities. The time-lagged mutual information function is derived as a discrete symbolic alternative to the autocorrelation function for metric time series and confidence intervals are computed from Markov chain surrogate data. The software package provides an open-source extension to the existing implementations of the microstate transform and is specifically designed to analyze resting state EEG recordings.

LaRC results on nuclear pumped noble gas lasers

NASA Technical Reports Server (NTRS)

Deyoung, R. J.

1979-01-01

The recent experiment and theoretical results obtained for noble gas nuclear laser systems are presented. It is shown that the noble gas lasers are among the easiest systems to pump by nuclear excitation and as a result, all of the noble gases except He have lased under nuclear excitation. The noble gas systems are not ideal for high-power applications but they do give valuable insight into the operation and pumping mechanisms associated with nuclear lasers. At present, the Ar-Xe system is the best noble gas candidate for (U-235)F6 pumping. It appears that the quenching of Ar-Xe lasing is a result of the fluorine and not the uranium or fission fragments themselves. Thus, to achieve lasing with UF6, a fluorine compatible system must be found.

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.

An information-theoretical perspective on weighted ensemble forecasts

NASA Astrophysics Data System (ADS)

Weijs, Steven V.; van de Giesen, Nick

2013-08-01

This paper presents an information-theoretical method for weighting ensemble forecasts with new information. Weighted ensemble forecasts can be used to adjust the distribution that an existing ensemble of time series represents, without modifying the values in the ensemble itself. The weighting can, for example, add new seasonal forecast information in an existing ensemble of historically measured time series that represents climatic uncertainty. A recent article in this journal compared several methods to determine the weights for the ensemble members and introduced the pdf-ratio method. In this article, a new method, the minimum relative entropy update (MRE-update), is presented. Based on the principle of minimum discrimination information, an extension of the principle of maximum entropy (POME), the method ensures that no more information is added to the ensemble than is present in the forecast. This is achieved by minimizing relative entropy, with the forecast information imposed as constraints. From this same perspective, an information-theoretical view on the various weighting methods is presented. The MRE-update is compared with the existing methods and the parallels with the pdf-ratio method are analysed. The paper provides a new, information-theoretical justification for one version of the pdf-ratio method that turns out to be equivalent to the MRE-update. All other methods result in sets of ensemble weights that, seen from the information-theoretical perspective, add either too little or too much (i.e. fictitious) information to the ensemble.

HIGH-TEMPERATURE, SHORT-TIME SULFATION OF CALCIUM- BASED SORBENTS. 2. EXPERIMENTAL DATA AND THEORETICAL MODEL PREDICTIONS

EPA Science Inventory

The fundamental processes for injection of CaCO3 and Ca(OH)2 for the removal of SO2 from combustion gases of coal-fired boilers are analyzed on the basis of experimental data and a comprehensive theoretical model. Sulfation data were obtained in a 30-kW isothermal gas-particle t...

CAST-10-2/DOA 2 Airfoil Studies Workshop Results

NASA Technical Reports Server (NTRS)

Ray, Edward J. (Compiler); Hill, Acquilla S. (Compiler)

1989-01-01

During the period of September 23 through 27, 1988, the Transonic Aerodynamics Division at the Langely Research Center hosted an International Workshop on CAST-10-2/DOA 2 Airfoil Studies. The CAST-10 studies were the outgrowth of several cooperative study agreements among the NASA, the NAE of Canada, the DLR of West Germany, and the ONERA of France. Both theoretical and experimental CAST-10 airfoil results that were obtained form an extensive series of tests and studies, were reviewed. These results provided an opportunity to make direct comparisons of adaptive wall test section (AWTS) results from the NASA 0.3-meter Transonic Cryogenic Tunnel and ONERA T-2 AWTS facilities with conventional ventilated wall wind tunnel results from the Canadian high Reynolds number two-dimensional test facility. Individual papers presented during the workshop are included.

Array measurements adapted to the number of available sensors: Theoretical and practical approach for ESAC method

NASA Astrophysics Data System (ADS)

Galiana-Merino, J. J.; Rosa-Cintas, S.; Rosa-Herranz, J.; Garrido, J.; Peláez, J. A.; Martino, S.; Delgado, J.

2016-05-01

Array measurements of ambient noise have become a useful technique to estimate the surface wave dispersion curves and subsequently the subsurface elastic parameters that characterize the studied soil. One of the logistical handicaps associated with this kind of measurements is the requirement of several stations recording at the same time, which limits their applicability in the case of research groups without enough infrastructure resources. In this paper, we describe the theoretical basis of the ESAC method and we deduce how the number of stations needed to implement any array layout can be reduced to only two stations. In this way, we propose a new methodology to implement an N stations array layout by using only M stations (M < N), which will be recording in different positions of the original prearranged N stations geometry at different times. We also provide some practical guidelines to implement the proposed approach and we show different examples where the obtained results confirm the theoretical foundations. Thus, the study carried out reflects that we can use a minimum of 2 stations to deploy any array layout originally designed for higher number of sensors.

Theoretical relation between halo current-plasma energy displacement/deformation in EAST

NASA Astrophysics Data System (ADS)

Khan, Shahab Ud-Din; Khan, Salah Ud-Din; Song, Yuntao; Dalong, Chen

2018-04-01

In this paper, theoretical model for calculating halo current has been developed. This work attained novelty as no theoretical calculations for halo current has been reported so far. This is the first time to use theoretical approach. The research started by calculating points for plasma energy in terms of poloidal and toroidal magnetic field orientations. While calculating these points, it was extended to calculate halo current and to developed theoretical model. Two cases were considered for analyzing the plasma energy when flows down/upward to the diverter. Poloidal as well as toroidal movement of plasma energy was investigated and mathematical formulations were designed as well. Two conducting points with respect to (R, Z) were calculated for halo current calculations and derivations. However, at first, halo current was established on the outer plate in clockwise direction. The maximum generation of halo current was estimated to be about 0.4 times of the plasma current. A Matlab program has been developed to calculate halo current and plasma energy calculation points. The main objective of the research was to establish theoretical relation with experimental results so as to precautionary evaluate the plasma behavior in any Tokamak.

Application of information-theoretic measures to quantitative analysis of immunofluorescent microscope imaging.

PubMed

Shutin, Dmitriy; Zlobinskaya, Olga

2010-02-01

The goal of this contribution is to apply model-based information-theoretic measures to the quantification of relative differences between immunofluorescent signals. Several models for approximating the empirical fluorescence intensity distributions are considered, namely Gaussian, Gamma, Beta, and kernel densities. As a distance measure the Hellinger distance and the Kullback-Leibler divergence are considered. For the Gaussian, Gamma, and Beta models the closed-form expressions for evaluating the distance as a function of the model parameters are obtained. The advantages of the proposed quantification framework as compared to simple mean-based approaches are analyzed with numerical simulations. Two biological experiments are also considered. The first is the functional analysis of the p8 subunit of the TFIIH complex responsible for a rare hereditary multi-system disorder--trichothiodystrophy group A (TTD-A). In the second experiment the proposed methods are applied to assess the UV-induced DNA lesion repair rate. A good agreement between our in vivo results and those obtained with an alternative in vitro measurement is established. We believe that the computational simplicity and the effectiveness of the proposed quantification procedure will make it very attractive for different analysis tasks in functional proteomics, as well as in high-content screening. Copyright 2009 Elsevier Ireland Ltd. All rights reserved.

Theoretical analysis of bimetallic nanorod dimer biosensors for label-free molecule detection

NASA Astrophysics Data System (ADS)

Das, Avijit; Talukder, Muhammad Anisuzzaman

2018-02-01

In this work, we theoretically analyze a gold (Au) core within silver (Ag) shell (Au@Ag) nanorod dimer biosensor for label-free molecule detection. The incident light on an Au@Ag nanorod strongly couples to localized surface plasmon modes, especially around the tip region. The field enhancement around the tip of a nanorod or between the tips of two longitudinally aligned nanorods as in a dimer can be exploited for sensitive detection of biomolecules. We derive analytical expressions for the interactions of an Au@Ag nanorod dimer with the incident light. We also study the detail dynamics of an Au@Ag nanorod dimer with the incident light computationally using finite difference time domain (FDTD) technique when core-shell ratio, relative position of the nanorods, and angle of incidence of light change. We find that the results obtained using the developed analytical model match well with that obtained using FDTD simulations. Additionally, we investigate the sensitivity of the Au@Ag nanorod dimer, i.e., shift in the resonance wavelength, when a target biomolecule such as lysozyme (Lys), human serum albumin (HSA), anti-biotin (Abn), human catalase (CAT), and human fibrinogen (Fb) protein molecules are attached to the tips of the nanorods.

Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study.

PubMed

Arshad, Muhammad Nadeem; Bibi, Aisha; Mahmood, Tariq; Asiri, Abdullah M; Ayub, Khurshid

2015-04-03

We report here a comparative theoretical and experimental study of four triazine-based hydrazone derivatives. The hydrazones are synthesized by a three step process from commercially available benzil and thiosemicarbazide. The structures of all compounds were determined by using the UV-Vis., FT-IR, NMR (1H and 13C) spectroscopic techniques and finally confirmed unequivocally by single crystal X-ray diffraction analysis. Experimental geometric parameters and spectroscopic properties of the triazine based hydrazones are compared with those obtained from density functional theory (DFT) studies. The model developed here comprises of geometry optimization at B3LYP/6-31G (d, p) level of DFT. Optimized geometric parameters of all four compounds showed excellent correlations with the results obtained from X-ray diffraction studies. The vibrational spectra show nice correlations with the experimental IR spectra. Moreover, the simulated absorption spectra also agree well with experimental results (within 10-20 nm). The molecular electrostatic potential (MEP) mapped over the entire stabilized geometries of the compounds indicated their chemical reactivates. Furthermore, frontier molecular orbital (electronic properties) and first hyperpolarizability (nonlinear optical response) were also computed at the B3LYP/6-31G (d, p) level of theory.

Theoretical aspects and the experience of studying spectra of low-frequency microseisms

NASA Astrophysics Data System (ADS)

Birialtsev, E.; Vildanov, A.; Eronina, E.; Rizhov, D.; Rizhov, V.; Sharapov, I.

2009-04-01

spectral parameters of microseisms and reservoir parameters were investigated on results of subsequent drilling. Dependences of the low-frequency seismic signal from collecting properties of the reservoir which have been identified indicate that the change in the spectrum of microseisms occurs when changing filtration and capacitive properties of the reservoir-collector. Changes of physical properties of oil also affect to spectral anomalies of the microseismic field. Obtained dependencies of the influence of a deposit and fluid parameters on spectral characteristics of microseisms are consistent with theoretical ideas about the nature of this influence. In general, performed the research allows confirming previously expressed hypothesis according the physical model of effect of low-frequency spectral anomalies in natural microseismic noise over oil and gas deposits and significantly refining the approach in the method of interpretation. Since the 2005 year the method of interpretation of microseismic spectrum anomalies which based on the hypothesis of filtering microseisms by geological medium widely are using by «Gradient» JSC on the territory of the Volga-Ural oil province. About 70 wells were drills according to results of our researches. According by results of independent experts the effectiveness of the forecasting is more 80%.

Theoretical Study of Energy Levels and Transition Probabilities of Boron Atom

NASA Astrophysics Data System (ADS)

Tian Yi, Zhang; Neng Wu, Zheng

2009-08-01

Full Text PDF Though the electrons configuration for boron atom is simple and boron atom has long been of interest for many researchers, the theoretical studies for properties of BI are not systematic, there are only few results reported on energy levels of high excited states of boron, and transition measurements are generally restricted to transitions involving ground states and low excited states without considering fine structure effects, provided only multiplet results, values for transitions between high excited states are seldom performed. In this article, by using the scheme of the weakest bound electron potential model theory calculations for energy levels of five series are performed and with the same method we give the transition probabilities between excited states with considering fine structure effects. The comprehensive set of calculations attempted in this paper could be of some value to workers in the field because of the lack of published calculations for the BI systems. The perturbations coming from foreign perturbers are taken into account in studying the energy levels. Good agreement between our results and the accepted values taken from NIST has been obtained. We also reported some values of energy levels and transition probabilities not existing on the NIST data bases.

Interpretation of high-dimensional numerical results for the Anderson transition

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

Suslov, I. M., E-mail: suslov@kapitza.ras.ru

The existence of the upper critical dimension d{sub c2} = 4 for the Anderson transition is a rigorous consequence of the Bogoliubov theorem on renormalizability of φ{sup 4} theory. For d ≥ 4 dimensions, one-parameter scaling does not hold and all existent numerical data should be reinterpreted. These data are exhausted by the results for d = 4, 5 from scaling in quasi-one-dimensional systems and the results for d = 4, 5, 6 from level statistics. All these data are compatible with the theoretical scaling dependences obtained from Vollhardt and Wolfle’s self-consistent theory of localization. The widespread viewpoint that d{submore » c2} = ∞ is critically discussed.« less

A theory of utility conditionals: Paralogical reasoning from decision-theoretic leakage.

PubMed

Bonnefon, Jean-François

2009-10-01

Many "if p, then q" conditionals have decision-theoretic features, such as antecedents or consequents that relate to the utility functions of various agents. These decision-theoretic features leak into reasoning processes, resulting in various paralogical conclusions. The theory of utility conditionals offers a unified account of the various forms that this phenomenon can take. The theory is built on 2 main components: (1) a representational tool (the utility grid), which summarizes in compact form the decision-theoretic features of a conditional, and (2) a set of folk axioms of decision, which reflect reasoners' beliefs about the way most agents make their decisions. Applying the folk axioms to the utility grid of a conditional allows for the systematic prediction of the paralogical conclusions invited by the utility grid's decision-theoretic features. The theory of utility conditionals significantly extends the scope of current theories of conditional inference and moves reasoning research toward a greater integration with decision-making research.

An experimental and theoretical study of the valence shell photoelectron spectra of 2-chloropyridine and 3-chloropyridine

NASA Astrophysics Data System (ADS)

Holland, D. M. P.; Powis, I.; Trofimov, A. B.; Menzies, R. C.; Potts, A. W.; Karlsson, L.; Badsyuk, I. L.; Moskovskaya, T. E.; Gromov, E. V.; Schirmer, J.

2017-10-01

The valence shell photoelectron spectra of 2-chloropyridine and 3-chloropyridine have been studied both experimentally and theoretically. Synchrotron radiation has been employed to record angle resolved photoelectron spectra in the photon energy range 20-100 eV, and these have enabled anisotropy parameters and branching ratios to be derived. The experimental results have been compared with theoretical predictions obtained using the continuum multiple scattering Xα approach. This comparison shows that the anisotropy parameter associated with the nominally chlorine lone-pair orbital lying in the molecular plane is strongly affected by the atomic Cooper minimum. In contrast, the photoionization dynamics of the second lone-pair orbital, orientated perpendicular to the molecular plane, seem relatively unaffected by this atomic phenomenon. The outer valence ionization has been studied theoretically using the third-order algebraic-diagrammatic construction (ADC(3)) approximation scheme for the one-particle Green's function, the outer valence Green's function method, and the equation-of-motion (EOM) coupled cluster (CC) theory at the level of the EOM-IP-CCSD and EOM-EE-CC3 models. The convergence of the results to the complete basis set limit has been investigated. The ADC(3) method has been employed to compute the complete valence shell ionization spectra of 2-chloropyridine and 3-chloropyridine. The relaxation mechanism for ionization of the nitrogen σ-type lone-pair orbital (σN LP) has been found to be different to that for the corresponding chlorine lone-pair (σCl LP). For the σN LP orbital, π-π* excitations play the main role in the screening of the lone-pair hole. In contrast, excitations localized at the chlorine site involving the chlorine πCl LP lone-pair and the Cl 4p Rydberg orbital are the most important for the σCl LP orbital. The calculated photoelectron spectra have allowed assignments to be proposed for most of the structure observed in the

An experimental and theoretical study of the valence shell photoelectron spectra of 2-chloropyridine and 3-chloropyridine.

PubMed

Holland, D M P; Powis, I; Trofimov, A B; Menzies, R C; Potts, A W; Karlsson, L; Badsyuk, I L; Moskovskaya, T E; Gromov, E V; Schirmer, J

2017-10-28

The valence shell photoelectron spectra of 2-chloropyridine and 3-chloropyridine have been studied both experimentally and theoretically. Synchrotron radiation has been employed to record angle resolved photoelectron spectra in the photon energy range 20-100 eV, and these have enabled anisotropy parameters and branching ratios to be derived. The experimental results have been compared with theoretical predictions obtained using the continuum multiple scattering Xα approach. This comparison shows that the anisotropy parameter associated with the nominally chlorine lone-pair orbital lying in the molecular plane is strongly affected by the atomic Cooper minimum. In contrast, the photoionization dynamics of the second lone-pair orbital, orientated perpendicular to the molecular plane, seem relatively unaffected by this atomic phenomenon. The outer valence ionization has been studied theoretically using the third-order algebraic-diagrammatic construction (ADC(3)) approximation scheme for the one-particle Green's function, the outer valence Green's function method, and the equation-of-motion (EOM) coupled cluster (CC) theory at the level of the EOM-IP-CCSD and EOM-EE-CC3 models. The convergence of the results to the complete basis set limit has been investigated. The ADC(3) method has been employed to compute the complete valence shell ionization spectra of 2-chloropyridine and 3-chloropyridine. The relaxation mechanism for ionization of the nitrogen σ-type lone-pair orbital (σ N LP ) has been found to be different to that for the corresponding chlorine lone-pair (σ Cl LP ). For the σ N LP orbital, π-π* excitations play the main role in the screening of the lone-pair hole. In contrast, excitations localized at the chlorine site involving the chlorine π Cl LP lone-pair and the Cl 4p Rydberg orbital are the most important for the σ Cl LP orbital. The calculated photoelectron spectra have allowed assignments to be proposed for most of the structure observed in the

Experimental and theoretical rationalization of the growth mechanism of silicon quantum dots in non-stoichiometric SiN x : role of chlorine in plasma enhanced chemical vapour deposition

NASA Astrophysics Data System (ADS)

Mon-Pérez, E.; Salazar, J.; Ramos, E.; Santoyo Salazar, J.; López Suárez, A.; Dutt, A.; Santana, G.; Marel Monroy, B.

2016-11-01

Silicon quantum dots (Si-QDs) embedded in an insulator matrix are important from a technological and application point of view. Thus, being able to synthesize them in situ during the matrix growth process is technologically advantageous. The use of SiH2Cl2 as the silicon precursor in the plasma enhanced chemical vapour deposition (PECVD) process allows us to obtain Si-QDs without post-thermal annealing. Foremost in this work, is a theoretical rationalization of the mechanism responsible for Si-QD generation in a film including an analysis of the energy released by the extraction of HCl and the insertion of silylene species into the terminal surface bonds. From the results obtained using density functional theory (DFT), we propose an explanation of the mechanism responsible for the formation of Si-QDs in non-stoichiometric SiN x starting from chlorinated precursors in a PECVD system. Micrograph images obtained through transmission electron microscopy confirmed the presence of Si-QDs, even in nitrogen-rich (N-rich) samples. The film stoichiometry was controlled by varying the growth parameters, in particular the NH3/SiH2Cl2 ratio and hydrogen dilution. Experimental and theoretical results together show that using a PECVD system, along with chlorinated precursors it is possible to obtain Si-QDs at a low substrate temperature without annealing treatment. The optical property studies carried out in the present work highlight the prospects of these thin films for down shifting and as an antireflection coating in silicon solar cells.

Theoretical aspects of cellular decision-making and information-processing.

PubMed

Kobayashi, Tetsuya J; Kamimura, Atsushi

2012-01-01

Microscopic biological processes have extraordinary complexity and variety at the sub-cellular, intra-cellular, and multi-cellular levels. In dealing with such complex phenomena, conceptual and theoretical frameworks are crucial, which enable us to understand seemingly different intra- and inter-cellular phenomena from unified viewpoints. Decision-making is one such concept that has attracted much attention recently. Since a number of cellular behavior can be regarded as processes to make specific actions in response to external stimuli, decision-making can cover and has been used to explain a broad range of different cellular phenomena [Balázsi et al. (Cell 144(6):910, 2011), Zeng et al. (Cell 141(4):682, 2010)]. Decision-making is also closely related to cellular information-processing because appropriate decisions cannot be made without exploiting the information that the external stimuli contain. Efficiency of information transduction and processing by intra-cellular networks determines the amount of information obtained, which in turn limits the efficiency of subsequent decision-making. Furthermore, information-processing itself can serve as another concept that is crucial for understanding of other biological processes than decision-making. In this work, we review recent theoretical developments on cellular decision-making and information-processing by focusing on the relation between these two concepts.

Comparison of experimental surface pressures with theoretical predictions on twin two-dimensional convergent-divergent nozzles

NASA Technical Reports Server (NTRS)

Carlson, J. R.; Pendergraft, O. C., Jr.; Burley, J. R., II

1986-01-01

A three-dimensional subsonic aerodynamic panel code (VSAERO) was used to predict the effects of upper and lower external nozzle flap geometry on the external afterbody/nozzle pressure coefficient distributions and external nozzle drag of nonaxisymmetric convergent-divergent exhaust nozzles having parallel external sidewalls installed on a generic twin-engine high performance aircraft model. Nozzle static pressure coefficient distributions along the upper and lower surfaces near the model centerline and near the outer edges (corner) of the two surfaces were calculated, and nozzle drag was predicted using these surface pressure distributions. A comparison between the theoretical predictions and experimental wind tunnel data is made to evaluate the utility of the code in calculating the flow about these types of non-axisymmetric afterbody configurations. For free-stream Mach numbers of 0.60 and 0.90, the conditions where the flows were attached on the boattails yielded the best comparison between the theoretical predictions and the experimental data. For the Boattail terminal angles of greater than 15 deg., the experimental data for M = 0.60 and 0.90 indicated areas of separated flow, so the theoretical predictions failed to match the experimental data. Even though calculations of regions of separated flows are within the capabilities of the theoretical method, acceptable solutions were not obtained.

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

PubMed Central

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

2017-01-01

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

Theoretical and experimental specific capacitance of polyaniline in sulfuric acid

NASA Astrophysics Data System (ADS)

Li, Hanlu; Wang, Jixiao; Chu, Qingxian; Wang, Zhi; Zhang, Fengbao; Wang, Shichang

The theoretical mass specific capacitance (C s) of polyaniline (PANI) is firstly estimated by combining electrical double-layer capacitance and pseudocapacitance. The maximum C s is 2.0 × 10 3 F g -1 for one single PANI electrode. In present work, the PANI nanofiber modified stainless-steel (SS) electrode (PANI/SS) was used to assemble supercapacitors. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images indicate that the PANI nanofiber has a coarse surface arising from the heterogeneous structure which likes an aggregation of nanoparticles. The performance of the assembled PANI/SS supercapacitors was investigated by cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and galvanostatic charge/discharge methods in 1.0 M H 2SO 4. The maximum C s obtained from these methods in present work is 608, 445.0, and 524.9 F g -1, respectively, which is only 30%, 22%, and 26% of the theoretical one. The significant difference between the experimental and the theoretical value indicates that only a low percentage of PANI (effective) has contribution to capacitance. The percentage of effective PANI depends on both the diffusion of dopants (counter-anions) and the conductivity of PANI. Under practical conditions, the former factor makes PANI nanofiber behave like a concentric cable with only the shell part involved in the charge/discharge process. The latter one which determines the electron transfer rate in PANI has an influence on the degree of redox reaction. In present work, the heterogeneous structure of the PANI nanofiber has a negative effect on the conductivity.

Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water.

PubMed

Bajdich, Michal; García-Mota, Mónica; Vojvodic, Aleksandra; Nørskov, Jens K; Bell, Alexis T

2013-09-11

The presence of layered cobalt oxides has been identified experimentally in Co-based anodes under oxygen-evolving conditions. In this work, we report the results of theoretical investigations of the relative stability of layered and spinel bulk phases of Co oxides, as well as the stability of selected surfaces as a function of applied potential and pH. We then study the oxygen evolution reaction (OER) on these surfaces and obtain activity trends at experimentally relevant electro-chemical conditions. Our calculated volume Pourbaix diagram shows that β-CoOOH is the active phase where the OER occurs in alkaline media. We calculate relative surface stabilities and adsorbate coverages of the most stable low-index surfaces of β-CoOOH: (0001), (0112), and (1014). We find that at low applied potentials, the (1014) surface is the most stable, while the (0112) surface is the more stable at higher potentials. Next, we compare the theoretical overpotentials for all three surfaces and find that the (1014) surface is the most active one as characterized by an overpotential of η = 0.48 V. The high activity of the (1014) surface can be attributed to the observation that the resting state of Co in the active site is Co(3+) during the OER, whereas Co is in the Co(4+) state in the less active surfaces. Lastly, we demonstrate that the overpotential of the (1014) surface can be lowered further by surface substitution of Co by Ni. This finding could explain the experimentally observed enhancement in the OER activity of Ni(y)Co(1-y)O(x) thin films with increasing Ni content. All energetics in this work were obtained from density functional theory using the Hubbard-U correction.

[Once again: theoretical pathology].

PubMed

Bleyl, U

2010-07-01

Theoretical pathology refers to the attempt to reintroduce methodical approaches from the humanities, philosophical logic and "gestalt philosophy" into medical research and pathology. Diseases, in particular disease entities and more complex polypathogenetic mechanisms of disease, have a "gestalt quality" due to the significance of their pathophysiologic coherence: they have a "gestalt". The Research group Theoretical Pathology at the Academy of Science in Heidelberg are credited with having revitalized the philosophical notion of "gestalt" for morphological and pathological diagnostics. Gestalt means interrelated schemes of pathophysiological significance in the mind of the diagnostician. In pathology, additive and associative diagnostic are simply not possible without considering the notion of synthetic entities in Kant's logic.

Theoretical resources for a globalised bioethics.

PubMed

Verkerk, Marian A; Lindemann, Hilde

2011-02-01

In an age of global capitalism, pandemics, far-flung biobanks, multinational drug trials and telemedicine it is impossible for bioethicists to ignore the global dimensions of their field. However, if they are to do good work on the issues that globalisation requires of them, they need theoretical resources that are up to the task. This paper identifies four distinct understandings of 'globalised' in the bioethics literature: (1) a focus on global issues; (2) an attempt to develop a universal ethical theory that can transcend cultural differences; (3) an awareness of how bioethics itself has expanded, with new centres and journals emerging in nearly every corner of the globe; (4) a concern to avoid cultural imperialism in encounters with other societies. Each of these approaches to globalisation has some merit, as will be shown. The difficulty with them is that the standard theoretical tools on which they rely are not designed for cross-cultural ethical reflection. As a result, they leave important considerations hidden. A set of theoretical resources is proposed to deal with the moral puzzles of globalisation. Abandoning idealised moral theory, a normative framework is developed that is sensitive enough to account for differences without losing the broader context in which ethical issues arise. An empirically nourished, self-reflexive, socially inquisitive, politically critical and inclusive ethics allows bioethicists the flexibility they need to pick up on the morally relevant particulars of this situation here without losing sight of the broader cultural contexts in which it all takes place.

Absorption coefficients of silicon: A theoretical treatment

NASA Astrophysics Data System (ADS)

Tsai, Chin-Yi

2018-05-01

A theoretical model with explicit formulas for calculating the optical absorption and gain coefficients of silicon is presented. It incorporates direct and indirect interband transitions and considers the effects of occupied/unoccupied carrier states. The indirect interband transition is calculated from the second-order time-independent perturbation theory of quantum mechanics by incorporating all eight possible routes of absorption or emission of photons and phonons. Absorption coefficients of silicon are calculated from these formulas. The agreements and discrepancies among the calculated results, the Rajkanan-Singh-Shewchun (RSS) formula, and Green's data are investigated and discussed. For example, the RSS formula tends to overestimate the contributions of indirect transitions for cases with high photon energy. The results show that the state occupied/unoccupied effect is almost negligible for silicon absorption coefficients up to the onset of the optical gain condition where the energy separation of Quasi-Femi levels between electrons and holes is larger than the band-gap energy. The usefulness of using the physics-based formulas, rather than semi-empirical fitting ones, for absorption coefficients in theoretical studies of photovoltaic devices is also discussed.

A framework for biodynamic feedthrough analysis--part I: theoretical foundations.

PubMed

Venrooij, Joost; van Paassen, Marinus M; Mulder, Mark; Abbink, David A; Mulder, Max; van der Helm, Frans C T; Bulthoff, Heinrich H

2014-09-01

Biodynamic feedthrough (BDFT) is a complex phenomenon, which has been studied for several decades. However, there is little consensus on how to approach the BDFT problem in terms of definitions, nomenclature, and mathematical descriptions. In this paper, a framework for biodynamic feedthrough analysis is presented. The goal of this framework is two-fold. First, it provides some common ground between the seemingly large range of different approaches existing in the BDFT literature. Second, the framework itself allows for gaining new insights into BDFT phenomena. It will be shown how relevant signals can be obtained from measurement, how different BDFT dynamics can be derived from them, and how these different dynamics are related. Using the framework, BDFT can be dissected into several dynamical relationships, each relevant in understanding BDFT phenomena in more detail. The presentation of the BDFT framework is divided into two parts. This paper, Part I, addresses the theoretical foundations of the framework. Part II, which is also published in this issue, addresses the validation of the framework. The work is presented in two separate papers to allow for a detailed discussion of both the framework's theoretical background and its validation.

Theoretical study of solvent effects on the coil-globule transition

NASA Astrophysics Data System (ADS)

Polson, James M.; Opps, Sheldon B.; Abou Risk, Nicholas

2009-06-01

The coil-globule transition of a polymer in a solvent has been studied using Monte Carlo simulations of a single chain subject to intramolecular interactions as well as a solvent-mediated effective potential. This solvation potential was calculated using several different theoretical approaches for two simple polymer/solvent models, each employing hard-sphere chains and hard-sphere solvent particles as well as attractive square-well potentials between some interaction sites. For each model, collapse is driven by variation in a parameter which changes the energy mismatch between monomers and solvent particles. The solvation potentials were calculated using two fundamentally different methodologies, each designed to predict the conformational behavior of polymers in solution: (1) the polymer reference interaction site model (PRISM) theory and (2) a many-body solvation potential (MBSP) based on scaled particle theory introduced by Grayce [J. Chem. Phys. 106, 5171 (1997)]. For the PRISM calculations, two well-studied solvation monomer-monomer pair potentials were employed, each distinguished by the closure relation used in its derivation: (i) a hypernetted-chain (HNC)-type potential and (ii) a Percus-Yevick (PY)-type potential. The theoretical predictions were each compared to results obtained from explicit-solvent discontinuous molecular dynamics simulations on the same polymer/solvent model systems [J. Chem. Phys. 125, 194904 (2006)]. In each case, the variation in the coil-globule transition properties with solvent density is mostly qualitatively correct, though the quantitative agreement between the theory and prediction is typically poor. The HNC-type potential yields results that are more qualitatively consistent with simulation. The conformational behavior of the polymer upon collapse predicted by the MBSP approach is quantitatively correct for low and moderate solvent densities but is increasingly less accurate for higher densities. At high solvent densities

Experimental and theoretical studies of the thermal behavior of titanium dioxide-SnO2 based composites.

PubMed

Voga, G P; Coelho, M G; de Lima, G M; Belchior, J C

2011-04-07

In this paper we report experimental and theoretical studies concerning the thermal behavior of some organotin-Ti(IV) oxides employed as precursors for TiO(2)/SnO(2) semiconducting based composites, with photocatalytic properties. The organotin-TiO(2) supported materials were obtained by chemical reactions of SnBu(3)Cl (Bu = butyl), TiCl(4) with NH(4)OH in ethanol, in order to impregnate organotin oxide in a TiO(2) matrix. A theoretical model was developed to support experimental procedures. The kinetics parameters: frequency factor (A), activation energy, and reaction order (n) can be estimated through artificial intelligence methods. Genetic algorithm, fuzzy logic, and Petri neural nets were used in order to determine the kinetic parameters as a function of temperature. With this in mind, three precursors were prepared in order to obtain composites with Sn/TiO(2) ratios of 0% (1), 15% (2), and 30% (3) in weight, respectively. The thermal behavior of products (1-3) was studied by thermogravimetric experiments in oxygen.

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

NASA Astrophysics Data System (ADS)

Karabulut, Sedat; Namli, Hilmi; Leszczynski, Jerzy

2013-08-01

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

Structural characterization, solvent effects on nuclear magnetic shielding tensors, experimental and theoretical DFT studies on the vibrational and NMR spectra of 3-(acrylamido)phenylboronic acid

NASA Astrophysics Data System (ADS)

Alver, Özgür; Kaya, Mehmet Fatih; Dikmen, Gökhan

2015-12-01

Structural elucidation of 3-(acrylamido)phenylboronic acid (C9H10BNO3) was carried out with 1H, 13C and HETCOR NMR techniques. Solvent effects on nuclear magnetic shielding tensors were examined with deuterated dimethyl sulfoxide, acetone, methanol and water solvents. The correct order of appearance of carbon and hydrogen atoms on NMR scale from highest magnetic field region to the lowest one were investigated using different types of theoretical levels and the details of the levels were presented in this study. Stable structural conformers and vibrational band analysis of the title molecule (C9H10BNO3) were studied both experimental and theoretical viewpoints using FT-IR, Raman spectroscopic methods and density functional theory (DFT). FT-IR and Raman spectra were obtained in the region of 4000-400 cm-1, and 3700-10 cm-1, respectively. Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d, p) basis set was included in the search for optimized structures and vibrational wavenumbers. Experimental and theoretical results show that after application of a suitable scaling factor density functional B3LYP method resulted in acceptable results for predicting vibrational wavenumbers except OH and NH stretching modes which is most likely arising from increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges those of which are not fully taken into consideration in theoretical processes. To make a more quantitative vibrational assignments, potential energy distribution (PED) values were calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

The similia principle: results obtained in a cellular model system.

PubMed

Wiegant, Fred; Van Wijk, Roeland

2010-01-01

This paper describes the results of a research program focused on the beneficial effect of low dose stress conditions that were applied according to the similia principle to cells previously disturbed by more severe stress conditions. In first instance, we discuss criteria for research on the similia principle at the cellular level. Then, the homologous ('isopathic') approach is reviewed, in which the initial (high dose) stress used to disturb cellular physiology and the subsequent (low dose) stress are identical. Beneficial effects of low dose stress are described in terms of increased cellular survival capacity and at the molecular level as an increase in the synthesis of heat shock proteins (hsps). Both phenomena reflect a stimulation of the endogenous cellular self-recovery capacity. Low dose stress conditions applied in a homologous approach stimulate the synthesis of hsps and enhance survival in comparison with stressed cells that were incubated in the absence of low dose stress conditions. Thirdly, the specificity of the low dose stress condition is described where the initial (high dose) stress is different in nature from the subsequently applied (low dose) stress; the heterologous or 'heteropathic' approach. The results support the similia principle at the cellular level and add to understanding of how low dose stress conditions influence the regulatory processes underlying self-recovery. In addition, the phenomenon of 'symptom aggravation' which is also observed at the cellular level, is discussed in the context of self-recovery. Finally, the difference in efficiency between the homologous and the heterologous approach is discussed; a perspective is indicated for further research; and the relationship between studies on the similia principle and the recently introduced concept of 'postconditioning hormesis' is emphasized. Copyright 2009 The Faculty of Homeopathy. Published by Elsevier Ltd. All rights reserved.

Theoretical Study of the Statistical Properties of Single- and Double-Pass M-Mode Er3+-Ti:LiNbO3 Straight Waveguide Amplifiers

NASA Astrophysics Data System (ADS)

Puscas, Liliana A.; Galatus, Ramona V.; Puscas, Niculae N.

In this article, we report a theoretical study concerning some statistical parameters which characterize the single- and double-pass Er3+-doped Ti:LiNbO3 M-mode straight waveguides. For the derivation and the evaluation of the Fano factor, the statistical fluctuation and the spontaneous emission factor we used a quasi two-level model in the small gain approximation and the unsaturated regime. The simulation results show the evolution of these parameters under various pump regimes and waveguide lengths. The obtained results can be used for the design of complex rare earth-doped integrated circuits.

Rate Constants for Fine-Structure Excitations in O - H Collisions with Error Bars Obtained by Machine Learning

NASA Astrophysics Data System (ADS)

Vieira, Daniel; Krems, Roman

2017-04-01

Fine-structure transitions in collisions of O(3Pj) with atomic hydrogen are an important cooling mechanism in the interstellar medium; knowledge of the rate coefficients for these transitions has a wide range of astrophysical applications. The accuracy of the theoretical calculation is limited by inaccuracy in the ab initio interaction potentials used in the coupled-channel quantum scattering calculations from which the rate coefficients can be obtained. In this work we use the latest ab initio results for the O(3Pj) + H interaction potentials to improve on previous calculations of the rate coefficients. We further present a machine-learning technique based on Gaussian Process regression to determine the sensitivity of the rate coefficients to variations of the underlying adiabatic interaction potentials. To account for the inaccuracy inherent in the ab initio calculations we compute error bars for the rate coefficients corresponding to 20% variation in each of the interaction potentials. We obtain these error bars by fitting a Gaussian Process model to a data set of potential curves and rate constants. We use the fitted model to do sensitivity analysis, determining the relative importance of individual adiabatic potential curves to a given fine-structure transition. NSERC.

A new order-theoretic characterisation of the polytime computable functions☆

PubMed Central

Avanzini, Martin; Eguchi, Naohi; Moser, Georg

2015-01-01

We propose a new order-theoretic characterisation of the class of polytime computable functions. To this avail we define the small polynomial path order (sPOP⁎ for short). This termination order entails a new syntactic method to analyse the innermost runtime complexity of term rewrite systems fully automatically: for any rewrite system compatible with sPOP⁎ that employs recursion up to depth d, the (innermost) runtime complexity is polynomially bounded of degree d. This bound is tight. Thus we obtain a direct correspondence between a syntactic (and easily verifiable) condition of a program and the asymptotic worst-case complexity of the program. PMID:26412933

Theoretical study of modulated multi-layer SPR device for improved refractive index sensing

NASA Astrophysics Data System (ADS)

Mohapatra, Saswat; Moirangthem, Rakesh S.

2018-02-01

In the present work, a theoretical investigation of Surface Plasmon Resonance (SPR) properties of a multilayer film (Au-SiO2-Au) coated on a glass prism is being carried out. In this multilayer structure, each interface corresponds to multiple SPR modes. To obtain the maximum reflection dips in the SPR modes, the thickness of SiO2 layer is optimized by varying it from 100-600 nm. Our calculation also reveals that SPR mode corresponding to Au-ambient interface is very sensitive to the changes in the surrounding medium, least affecting other SPR modes. The sensing performance of the proposed nano-plasmonic sensor is theoretically calculated using bulk refractive index sensing. Such multilayer SPR sensing device has advantages over conventional SPR devices in terms of their bulk sensitivity and self-referencing, claiming itself as a potential candidate for the development of highly sensitive biological sensor.

Fitting observed and theoretical choices - women's choices about prenatal diagnosis of Down syndrome.

PubMed

Seror, Valerie

2008-05-01

Choices regarding prenatal diagnosis of Down syndrome - the most frequent chromosomal defect - are particularly relevant to decision analysis, since women's decisions are based on the assessment of their risk of carrying a child with Down syndrome, and involve tradeoffs (giving birth to an affected child vs procedure-related miscarriage). The aim of this study, based on face-to-face interviews with 78 women aged 25-35 with prior experience of pregnancy, was to compare the women' expressed choices towards prenatal diagnosis with those derived from theoretical models of choice (expected utility theory, rank-dependent theory, and cumulative prospect theory). The main finding obtained in this study was that the cumulative prospect model fitted the observed choices best: both subjective transformation of probabilities and loss aversion, which are basic features of the cumulative prospect model, have to be taken into account to make the observed choices consistent with the theoretical ones.

Phosphine polymerization by nitric oxide: experimental characterization and theoretical predictions of mechanism.

PubMed

Zhao, Yi-Lei; Flora, Jason W; Thweatt, William David; Garrison, Stephen L; Gonzalez, Carlos; Houk, K N; Marquez, Manuel

2009-02-02

A yellow solid material [P(x)H(y)] has been obtained in the reaction of phosphine (PH(3)) and nitric oxide (NO) at room temperature and characterized by thermogravimetric analysis mass spectrometry (TGA-MS) and attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy. In this work using complete basis set (CBS-QB3) methods a plausible mechanism has been investigated for phosphine polymerization in the presence of nitric oxide (NO). Theoretical explorations with the ab initio method suggest (a) instead of the monomer the nitric oxide dimer acts as an initial oxidant, (b) the resulting phosphine oxides (H(3)P=O <--> H(3)P(+)O(-)) in the gas phase draw each other via strong dipolar interactions between the P-O groups, and (c) consequently an autocatalyzed polymerization occurs among the phosphine oxides, forming P-P chemical bonds and losing water. The possible structures of polyhydride phosphorus polymer were discussed. In the calculations a series of cluster models was computed to simulate polymerization.

Theoretical analysis of the correlation observed in fatigue crack growth rate parameters

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

Chay, S.C.; Liaw, P.K.

Fatigue crack growth rates have been found to follow the Paris-Erdogan rule, da/dN = C{sub o}({Delta}K){sup n}, for many steels, aluminum, nickel and copper alloys. The fatigue crack growth rate behavior in the Paris regime, thus, can be characterized by the parameters C{sub o} and n, which have been obtained for various materials. When n vs the logarithm of C{sub o} were plotted for various experimental results, a very definite linear relationship has been observed by many investigators, and questions have been raised as to the nature of this correlation. This paper presents a theoretical analysis that explains precisely whymore » such a linear correlation should exist between the two parameters, how strong the relationship should be, and how it can be predicted by analysis. This analysis proves that the source of such a correlation is of mathematical nature rather than physical.« less

Theoretical analysis of exponential transversal method of lines for the diffusion equation

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

Salazar, A.; Raydan, M.; Campo, A.

1996-12-31

Recently a new approximate technique to solve the diffusion equation was proposed by Campo and Salazar. This new method is inspired on the Method of Lines (MOL) with some insight coming from the method of separation of variables. The proposed method, the Exponential Transversal Method of Lines (ETMOL), utilizes an exponential variation to improve accuracy in the evaluation of the time derivative. Campo and Salazar have implemented this method in a wide range of heat/mass transfer applications and have obtained surprisingly good numerical results. In this paper, the authors study the theoretical properties of ETMOL in depth. In particular, consistency,more » stability and convergence are established in the framework of the heat/mass diffusion equation. In most practical applications the method presents a very reduced truncation error in time and its different versions are proven to be unconditionally stable in the Fourier sense. Convergence of the solutions is then established. The theory is corroborated by several analytical/numerical experiments.« less

Theoretical Modeling of Electromagnetic Field from Electron Bunches in Periodic Wire Medium

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

Chuchurka, S.; Benediktovitch, A.; Galyamin, S. N.

The interaction of relativistic electrons with periodic conducting structures results in radiation via a number of mechanisms. In case of crystals one obtains parametric X-ray radiation, its frequency is determined by the distance between crystallographic planes and the direction of electron beam. If instead of a crystal one considers a periodic structure of metallic wires with the spacing of the order of mm, it is plausible to expect the emission of radiation of a similar nature (“diffraction response”) at THz frequencies. Additionally, a “long-wave” radiation will occur in this case with wavelengths much larger then structure periods. In this contribution,more » we present different theoretical approaches for describing the electromagnetic radiation field from prolonged electron bunch propagated in the lattice of metallic wires. The validity of these analytical descriptions is checked by numerical simulations. We discuss the possible applications of aforementioned structure as sources of coherent THz radiation.« less

Vibrational algorithms for quantitative crystallographic analyses of hydroxyapatite-based biomaterials: I, theoretical foundations.

PubMed

Pezzotti, Giuseppe; Zhu, Wenliang; Boffelli, Marco; Adachi, Tetsuya; Ichioka, Hiroaki; Yamamoto, Toshiro; Marunaka, Yoshinori; Kanamura, Narisato

2015-05-01

The Raman spectroscopic method has quantitatively been applied to the analysis of local crystallographic orientation in both single-crystal hydroxyapatite and human teeth. Raman selection rules for all the vibrational modes of the hexagonal structure were expanded into explicit functions of Euler angles in space and six Raman tensor elements (RTE). A theoretical treatment has also been put forward according to the orientation distribution function (ODF) formalism, which allows one to resolve the statistical orientation patterns of the nm-sized hydroxyapatite crystallite comprised in the Raman microprobe. Close-form solutions could be obtained for the Euler angles and their statistical distributions resolved with respect to the direction of the average texture axis. Polarized Raman spectra from single-crystalline hydroxyapatite and textured polycrystalline (teeth enamel) samples were compared, and a validation of the proposed Raman method could be obtained through confirming the agreement between RTE values obtained from different samples.

Some results of recording infrasonic signals from explosions in Finland, 2009

NASA Astrophysics Data System (ADS)

Kulichkov, S.; Kremenetskaya, E.; Vinogradov, Yu.; Asming, V.; Popov, O.; Bush, G.; Golikova, E.; Drob, D.

2010-05-01

The results of recording infrasonic signals from series of explosions in Finland in 2009 are presented. The explosions were carried out by Finish militaries for destruction of outdated weapon. Explosions yield about 10 t tnt. It was performed about twenty explosions in 2009, August-September. The distance between the source and the receiver was 304 km. It was detected infrasonic waves corresponding to sound propagation along earth surface and in stratospheric and thermospheric acoustic waveguides. The significant difference in azimuths for surface, stratospheric, thermospheric arrivals of infrasound signals is obtained. These differences are due to the influence of transverse wind propagation. The theoretical calculation of the waveform of recorded infrasonic signals is produced. The calculation is done using the TDPE (Time Domain Parabolic Equation Code) method and the G2S temperature and wind profile. The temperature and wind profile are taken from balloon sounding data up to the height of 17 km. A satisfactory agreement between the results of calculations and experimental data is obtained.

Scientific results obtained by the Busot observatory

NASA Astrophysics Data System (ADS)

García-Lozano, R.; Rodes, J. J.; Torrejón, J. M.; Bernabéu, G.; Berná, J. Á.

2016-12-01

We present the discovery of three new W UMa systems by our group as a part of a photometric follow-up of variable stars carried out with the Busot observatory 36 cm robotic telescope in collaboration with the X-ray astronomy group at University of Alicante (Alicante, Spain). Specifically we show the high limiting magnitude to detect moving objects (V˜ 21 mag), and the high stability and accuracy attained in photometry which allow us to measure very shallow planet transits.

On the Worthwhileness of Theoretical Activities

ERIC Educational Resources Information Center

Hand, Michael

2009-01-01

R.S. Peters' arguments for the worthwhileness of theoretical activities are intended to justify education per se, on the assumption that education is necessarily a matter of initiating people into theoretical activities. If we give up this assumption, we can ask whether Peters' arguments might serve instead to justify the academic curriculum over…

Theoretical and experimental studies on the inhibition potentials of aromatic oxaldehydes for the corrosion of mild steel in 0.1 M HCl.

PubMed

Eddy, Nnabuk Okon; Ita, Benedict I

2011-04-01

Experimental aspect of the inhibition of the corrosion of mild steel by oxaldehydes was carried out using gravimetric, gasometric and thermometric methods while the theoretical studies were carried out using quantum chemical principle and quantitative structure activity relation (QSAR) approaches. The results obtained indicated that the studied oxaldehydes are good inhibitors for the corrosion of mild steel in HCl solutions. The adsorption of the inhibitors on mild steel surface is spontaneous, exothermic and is consistent with the assumptions of Langmuir adsorption isotherm. Excellent correlations were found between the calculated quantum chemical parameters and experimental inhibition efficiencies of the studied compounds. Correlations between theoretical and experimental inhibition efficiencies (for the different Hamiltonians, namely, PM6, PM3, AM1, RM1 and MNDO) were very close to unity. Condensed Fukui function and condensed softness have been used to determine the sites for electrophilic and nucleophilic attacks on each of the inhibitors.

Comparison of theoretical and experimental determination of the flexing of scratch drive actuator plates

NASA Astrophysics Data System (ADS)

Li, Lijie; Brown, James G.; Uttamchandani, Deepak G.

2002-09-01

The scratch drive actuator (SDA) is a key element in microelectromechanical System (MEMS) technology. The actuator can be designed to travel very long distance with precise step size. Various articles describe the characteristics of scratch drive actuators.3, 6, 8 The MEMS designer needs models of SDA in order to incorporate them into their Microsystems applications. The objective of our effort is to develop models for SDA when it is in the working state. In this paper, a suspended SDA plate actuated by electrostatic force is analyzed. A mathematical model is established based on electrostatic coupled mechanical theory. Two phases have been calculated because the plate will contact the bottom surface due to the electrostatic force. One phase is named non-contact mode, and another is named contact mode. From these two models, the relationship between applied voltage and contact distance has been obtained. The geometrical model of bending plate is established to determine the relationship between contact distance and step size. Therefore we can use those two results to obtain the result of step size versus applied voltage that we expect. Finally, couple-field electro-mechanical simulation has been done by commercial software IntelliSuite. We assume that the dimension of SDA plate and bushing are fixed. All the material properties are from JDSU Cronos MUMPs. A Veeco NT1000 surface profiling tool has been used to investigate the bending of SDA plate. The results of experimental and theoretical are compared.

Inverse design of an isotropic suspended Kirchhoff rod: theoretical and numerical results on the uniqueness of the natural shape.

PubMed

Bertails-Descoubes, Florence; Derouet-Jourdan, Alexandre; Romero, Victor; Lazarus, Arnaud

2018-04-01

Solving the equations for Kirchhoff elastic rods has been widely explored for decades in mathematics, physics and computer science, with significant applications in the modelling of thin flexible structures such as DNA, hair or climbing plants. As demonstrated in previous experimental and theoretical studies, the natural curvature plays an important role in the equilibrium shape of a Kirchhoff rod, even in the simple case where the rod is isotropic and suspended under gravity. In this paper, we investigate the reverse problem: can we characterize the natural curvature of a suspended isotropic rod, given an equilibrium curve? We prove that although there exists an infinite number of natural curvatures that are compatible with the prescribed equilibrium, they are all equivalent in the sense that they correspond to a unique natural shape for the rod. This natural shape can be computed efficiently by solving in sequence three linear initial value problems, starting from any framing of the input curve. We provide several numerical experiments to illustrate this uniqueness result, and finally discuss its potential impact on non-invasive parameter estimation and inverse design of thin elastic rods.

Inverse design of an isotropic suspended Kirchhoff rod: theoretical and numerical results on the uniqueness of the natural shape

NASA Astrophysics Data System (ADS)

Bertails-Descoubes, Florence; Derouet-Jourdan, Alexandre; Romero, Victor; Lazarus, Arnaud

2018-04-01

Solving the equations for Kirchhoff elastic rods has been widely explored for decades in mathematics, physics and computer science, with significant applications in the modelling of thin flexible structures such as DNA, hair or climbing plants. As demonstrated in previous experimental and theoretical studies, the natural curvature plays an important role in the equilibrium shape of a Kirchhoff rod, even in the simple case where the rod is isotropic and suspended under gravity. In this paper, we investigate the reverse problem: can we characterize the natural curvature of a suspended isotropic rod, given an equilibrium curve? We prove that although there exists an infinite number of natural curvatures that are compatible with the prescribed equilibrium, they are all equivalent in the sense that they correspond to a unique natural shape for the rod. This natural shape can be computed efficiently by solving in sequence three linear initial value problems, starting from any framing of the input curve. We provide several numerical experiments to illustrate this uniqueness result, and finally discuss its potential impact on non-invasive parameter estimation and inverse design of thin elastic rods.

Single cigar-shaped nanopores functionalized with amphoteric amino acid chains: experimental and theoretical characterization.

PubMed

Ali, Mubarak; Ramirez, Patricio; Nguyen, Hung Quoc; Nasir, Saima; Cervera, Javier; Mafe, Salvador; Ensinger, Wolfgang

2012-04-24

We present an experimental and theoretical characterization of single cigar-shaped nanopores with pH-responsive carboxylic acid and lysine chains functionalized on the pore surface. The nanopore characterization includes (i) optical images of the nanostructure obtained by FESEM; (ii) different chemical procedures for the nanopore preparation (etching time and functionalizations; pH and electrolyte concentration of the external solution) allowing externally tunable nanopore responses monitored by the current-voltage (I-V) curves; and (iii) transport simulations obtained with a multilayer nanopore model. We show that a single, approximately symmetric nanopore can be operated as a reconfigurable diode showing different rectifying behaviors by applying chemical and electrical signals. The remarkable characteristics of the new nanopore are the sharp response observed in the I-V curves, the improved tunability (with respect to previous designs of symmetric nanopores) which is achieved because of the direct external access to the nanostructure mouths, and the broad range of rectifying properties. The results concern both fundamental concepts useful for the understanding of transport processes in biological systems (ion channels) and applications relevant for tunable nanopore technology (information processing and drug controlled release).

Theoretical Noise Analysis on a Position-sensitive Metallic Magnetic Calorimeter

NASA Technical Reports Server (NTRS)

Smith, Stephen J.

2007-01-01

We report on the theoretical noise analysis for a position-sensitive Metallic Magnetic Calorimeter (MMC), consisting of MMC read-out at both ends of a large X-ray absorber. Such devices are under consideration as alternatives to other cryogenic technologies for future X-ray astronomy missions. We use a finite-element model (FEM) to numerically calculate the signal and noise response at the detector outputs and investigate the correlations between the noise measured at each MMC coupled by the absorber. We then calculate, using the optimal filter concept, the theoretical energy and position resolution across the detector and discuss the trade-offs involved in optimizing the detector design for energy resolution, position resolution and count rate. The results show, theoretically, the position-sensitive MMC concept offers impressive spectral and spatial resolving capabilities compared to pixel arrays and similar position-sensitive cryogenic technologies using Transition Edge Sensor (TES) read-out.

Nonionic and zwitterionic forms of glycylglycylarginine as a part of spider silk protein: Spectroscopic and theoretical study

NASA Astrophysics Data System (ADS)

Arı, Hatice; Özpozan, Talat

2016-01-01

Glycylglycylarginine as a part of GGX motif of spider silk spidroin in nonionic (non-GGR) and zwitterionic (zwt-GGR) forms have been examined from theoretical and spectroscopic aspects. The most stable conformational isomers of non-GGR and zwt-GGR were obtained through relaxed scan using the DFT/B3LYP with 6-31G(d) basis set. Nonionic and zwitterionic forms of 310-helix structures of GGR have also been calculated and compared with the most stable conformers obtained as a result of conformer analysis of isolated three peptide structures. This comparison should give an idea about the stability contribution of intermolecular interactions between the 310-helix structured peptide chains. O3LYP and B3PW91 hybrid functionals beside B3LYP have also been used for further calculations of geometry optimization, vibrational analysis, Natural Bond Orbital (NBO) analysis, HOMO-LUMO analysis and hydrogen bonding analysis. Normal Mode Analysis was carried through Potential Energy Distribution (PED) calculations by means of VEDA4 program package. IR and Raman spectra of GGR have also been used to relate the spectroscopic data obtained to electronic and structural features.

Nonionic and zwitterionic forms of glycylglycylarginine as a part of spider silk protein: Spectroscopic and theoretical study.

PubMed

Arı, Hatice; Özpozan, Talat

2016-01-05

Glycylglycylarginine as a part of GGX motif of spider silk spidroin in nonionic (non-GGR) and zwitterionic (zwt-GGR) forms have been examined from theoretical and spectroscopic aspects. The most stable conformational isomers of non-GGR and zwt-GGR were obtained through relaxed scan using the DFT/B3LYP with 6-31G(d) basis set. Nonionic and zwitterionic forms of 310-helix structures of GGR have also been calculated and compared with the most stable conformers obtained as a result of conformer analysis of isolated three peptide structures. This comparison should give an idea about the stability contribution of intermolecular interactions between the 310-helix structured peptide chains. O3LYP and B3PW91 hybrid functionals beside B3LYP have also been used for further calculations of geometry optimization, vibrational analysis, Natural Bond Orbital (NBO) analysis, HOMO-LUMO analysis and hydrogen bonding analysis. Normal Mode Analysis was carried through Potential Energy Distribution (PED) calculations by means of VEDA4 program package. IR and Raman spectra of GGR have also been used to relate the spectroscopic data obtained to electronic and structural features. Copyright © 2015 Elsevier B.V. All rights reserved.

Chemical and morphological gradient scaffolds to mimic hierarchically complex tissues: From theoretical modeling to their fabrication.

PubMed

Marrella, Alessandra; Aiello, Maurizio; Quarto, Rodolfo; Scaglione, Silvia

2016-10-01

Porous multiphase scaffolds have been proposed in different tissue engineering applications because of their potential to artificially recreate the heterogeneous structure of hierarchically complex tissues. Recently, graded scaffolds have been also realized, offering a continuum at the interface among different phases for an enhanced structural stability of the scaffold. However, their internal architecture is often obtained empirically and the architectural parameters rarely predetermined. The aim of this work is to offer a theoretical model as tool for the design and fabrication of functional and structural complex graded scaffolds with predicted morphological and chemical features, to overcome the time-consuming trial and error experimental method. This developed mathematical model uses laws of motions, Stokes equations, and viscosity laws to describe the dependence between centrifugation speed and fiber/particles sedimentation velocity over time, which finally affects the fiber packing, and thus the total porosity of the 3D scaffolds. The efficacy of the theoretical model was tested by realizing engineered graded grafts for osteochondral tissue engineering applications. The procedure, based on combined centrifugation and freeze-drying technique, was applied on both polycaprolactone (PCL) and collagen-type-I (COL) to test the versatility of the entire process. A functional gradient was combined to the morphological one by adding hydroxyapatite (HA) powders, to mimic the bone mineral phase. Results show that 3D bioactive morphologically and chemically graded grafts can be properly designed and realized in agreement with the theoretical model. Biotechnol. Bioeng. 2016;113: 2286-2297. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Communication: theoretical study of ThO for the electron electric dipole moment search.

PubMed

Skripnikov, L V; Petrov, A N; Titov, A V

2013-12-14

An experiment to search for the electron electric dipole moment (eEDM) on the metastable H(3)Δ1 state of ThO molecule was proposed and now prepared by the ACME Collaboration [http://www.electronedm.org]. To interpret the experiment in terms of eEDM and dimensionless constant kT, P characterizing the strength of the T,P-odd pseudoscalar-scalar electron-nucleus neutral current interaction, an accurate theoretical study of an effective electric field on electron, Eeff, and a parameter of the T,P-odd pseudoscalar-scalar interaction, WT, P, in ThO is required. We report our results for Eeff (84 GV/cm) and WT, P (116 kHz) together with the hyperfine structure constant, molecule frame dipole moment, and H(3)Δ1 → X(1)Σ(+) transition energy, which can serve as a measure of reliability of the obtained Eeff and WT, P values. Besides, our results include a parity assignment and evaluation of the electric-field dependence for the magnetic g factors in the Ω-doublets of H(3)Δ1.

Correlations among experimental and theoretical NMR data to determine the absolute stereochemistry of darcyribeirine, a pentacyclic indole alkaloid isolated from Rauvolfia grandiflora

NASA Astrophysics Data System (ADS)

Cancelieri, Náuvia Maria; Ferreira, Thiago Resende; Vieira, Ivo José Curcino; Braz-Filho, Raimundo; Piló-Veloso, Dorila; Alcântara, Antônio Flávio de Carvalho

2015-10-01

Darcyribeirine (1) is a pentacyclic indole alkaloid isolated from Rauvolfia grandiflora. Stereochemistry of 1 was previously proposed based on 1D (coupling constant data) and 2D (NOESY correlations) NMR techniques, having been established a configuration 3R, 15S, and 20R (isomer 1a). Stereoisomers of 1 (i.e., 1a-1h) can be grouped into four sets of enantiomers. Carbon chemical shifts and hydrogen coupling constants were calculated using BLYP/6-31G* theory level for the eight isomers of 1. Calculated NMR data of 1a-1h were correlated with the corresponding experimental data of 1. The best correlations between theoretical and experimental carbon chemical shift data were obtained for the set of enantiomers 1e/1f to structures in the gaseous phase and considering solvent effects (using PCM and explicit models). Similar results were obtained when the same procedure was performed to correlations between theoretical and experimental coupling constant data. Finally, optical rotation calculations indicate 1e as its absolute stereochemistry. Orbital population analysis indicates that the hydrogen bonding between N-H of 1e and DMSO is due to contributions of its frontier unoccupied molecular orbitals, mainly LUMO+1, LUMO+2, and LUMO+3.

Review of Top Quark Physics Results

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

Kehoe, R.; Narain, M.; Kumar, A.

2007-12-01

As the heaviest known fundamental particle, the top quark has taken a central role in the study of fundamental interactions. Production of top quarks in pairs provides an important probe of strong interactions. The top quark mass is a key fundamental parameter which places a valuable constraint on the Higgs boson mass and electroweak symmetry breaking. Observations of the relative rates and kinematics of top quark final states constrain potential new physics. In many cases, the tests available with study of the top quark are both critical and unique. Large increases in data samples from the Fermilab Tevatron have beenmore » coupled with major improvements in experimental techniques to produce many new precision measurements of the top quark. The first direct evidence for electroweak production of top quarks has been obtained, with a resulting direct determination of V{sub tb}. Several of the properties of the top quark have been measured. Progress has also been made in obtaining improved limits on potential anomalous production and decay mechanisms. This review presents an overview of recent theoretical and experimental developments in this field. We also provide a brief discussion of the implications for further efforts.« less

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

Nanostructured Co1-xNix(Sb1-yTey)3 skutterudites: Theoretical modeling, synthesis and thermoelectric properties

NASA Astrophysics Data System (ADS)

Stiewe, Christian; Bertini, Luca; Toprak, Muhammet; Christensen, Mogens; Platzek, Dieter; Williams, Simon; Gatti, Carlo; Müller, Eckhard; Iversen, Bo B.; Muhammed, Mamoun; Rowe, Michael

2005-02-01

The properties of Te-doped Co(Sb1-yTey)3 and Te-Ni double-doped Co1-xNix(Sb1-yTey)3 nanostructured skutterudites were evaluated by means of x-ray powder diffraction, and transport properties measured on the synthesized samples have been compared with ab initio theoretical modeling. Theoretical optimal dopant contents have been evaluated according to the maximum value of the power factor, calculating the electronic transport properties from the ab initio material band structure using semiclassical Boltzmann transport theory. The samples have been synthesized by chemical alloying with Te substitution for Sb up to 2.5at.% and Ni substitution for Co up to 2.0at.%. X-ray powder diffraction has been performed on all samples to reveal information about phase purity and Rietveld refinement was performed for the phase composition and cell parameter. The thermoelectric properties of the resulting consolidates were investigated in a temperature range from 300to723K using various measurement facilities. A standardization and round robin program was started among the participating evaluation laboratories in order to ensure reliability of the data obtained. The significant reduction in thermal conductivity, when compared to highly annealed CoSb3, could be proved which is caused by the nanostructuring, resulting in a high concentration of grain boundaries. A combination of substitution levels for Ni and Te has been found resulting in the largest ZT value of 0.65 at 680K among unfilled skutterudite materials.

Pure shear and simple shear calcite textures. Comparison of experimental, theoretical and natural data

USGS Publications Warehouse

Wenk, H.-R.; Takeshita, T.; Bechler, E.; Erskine, B.G.; Matthies, S.

1987-01-01

The pattern of lattice preferred orientation (texture) in deformed rocks is an expression of the strain path and the acting deformation mechanisms. A first indication about the strain path is given by the symmetry of pole figures: coaxial deformation produces orthorhombic pole figures, while non-coaxial deformation yields monoclinic or triclinic pole figures. More quantitative information about the strain history can be obtained by comparing natural textures with experimental ones and with theoretical models. For this comparison, a representation in the sensitive three-dimensional orientation distribution space is extremely important and efforts are made to explain this concept. We have been investigating differences between pure shear and simple shear deformation incarbonate rocks and have found considerable agreement between textures produced in plane strain experiments and predictions based on the Taylor model. We were able to simulate the observed changes with strain history (coaxial vs non-coaxial) and the profound texture transition which occurs with increasing temperature. Two natural calcite textures were then selected which we interpreted by comparing them with the experimental and theoretical results. A marble from the Santa Rosa mylonite zone in southern California displays orthorhombic pole figures with patterns consistent with low temperature deformation in pure shear. A limestone from the Tanque Verde detachment fault in Arizona has a monoclinic fabric from which we can interpret that 60% of the deformation occurred by simple shear. ?? 1987.

A theoretical DFT study on the structural parameters and azide-tetrazole equilibrium in substituted azidothiazole systems.

PubMed

Abu-Eittah, Rafie H; El-Kelany, Khaled E

2012-12-01

Azido-tetrazole equilibrium is sensitive to: substitution, solvent, temperature and phase. In this work, the effects of the type and position of substitution on the thiazole ring of azidothiazoles on its structural parameters and on the azido-tetrazole equilibrium have been theoretically investigated using the density functional procedures at the B3LYP/6-311G(∗∗) level of theory. This study includes the investigation of the equilibrium geometry, the transformation of the trans-conformer to the cis one then the ring closure to the tetrazole isomer. The transition states of the two steps were located, confirmed and the structural parameters were calculated. In all the steps of calculations, geometry optimization was considered. The results obtained indicate that substitution by: -NO(2) and -CN group shifts the equilibrium to the azide side and in some cases the tetrazole isomer is not obtained. On the other hand, substitution by: -NH(2) and -OH groups shifts the equilibrium to the tetrazole side and in some cases the azide isomer is not obtained and if formed changes spontaneously to the tetrazole isomer. The decisive parameters which determine the position of the equilibrium are: charge density on atoms N3 and N8, rearrangement of bond length and bond angles during the process of cyclization and variation of dipole moment as a result of cyclization. Results of this work indicate that substitution on C5 is more efficient than substitution on C4 of the thiazole ring. Copyright © 2012 Elsevier B.V. All rights reserved.

Experimental and Theoretical Study of a Rectangular Wing in a Vortical Wake at Low Speed

NASA Technical Reports Server (NTRS)

Smith, Willard G.; Lazzeroni, Frank A.

1960-01-01

A systematic study has been made, experimentally and theoretically, of the effects of a vortical wake on the aerodynamic characteristics of a rectangular wing at subsonic speed. The vortex generator and wing were mounted on a reflection plane to avoid body-wing interference. Vortex position, relative to the wing, was varied both in the spanwise direction and normal to the wing. Angle of attack of the wing was varied from -40 to +60. Both chordwise and spanwise pressure distributions were obtained with the wing in uniform and vortical flow fields. Stream surveys were made to determine the flow characteristics in the vortical wake. The vortex-induced lift was calculated by several theoretical methods including strip theory, reverse-flow theory, and reverse-flow theory including a finite vortex core. In addition, the Prandtl lifting-line theory and the Weissinger theory were used to calculate the spanwise distribution of vortex-induced loads. With reverse-flow theory, predictions of the interference lift were generally good, and with Weissinger's theory the agreement between the theoretical spanwise variation of induced load and the experimental variation was good. Results of the stream survey show that the vortex generated by a lifting surface of rectangular plan form tends to trail back streamwise from the tip and does not approach the theoretical location, or centroid of circulation, given by theory. This discrepancy introduced errors in the prediction of vortex interference, especially when the vortex core passed immediately outboard of the wing tip. The wake produced by the vortex generator in these tests was not fully rolled up into a circular vortex, and so lacked symmetry in the vertical direction of the transverse plane. It was found that the direction of circulation affected the induced loads on the wing either when the wing was at angle of attack or when the vortex was some distance away from the plane of the wing.

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….

Theoretical study for aerial image intensity in resist in high numerical aperture projection optics and experimental verification with one-dimensional patterns

NASA Astrophysics Data System (ADS)

Shibuya, Masato; Takada, Akira; Nakashima, Toshiharu

2016-04-01

In optical lithography, high-performance exposure tools are indispensable to obtain not only fine patterns but also preciseness in pattern width. Since an accurate theoretical method is necessary to predict these values, some pioneer and valuable studies have been proposed. However, there might be some ambiguity or lack of consensus regarding the treatment of diffraction by object, incoming inclination factor onto image plane in scalar imaging theory, and paradoxical phenomenon of the inclined entrance plane wave onto image in vector imaging theory. We have reconsidered imaging theory in detail and also phenomenologically resolved the paradox. By comparing theoretical aerial image intensity with experimental pattern width for one-dimensional pattern, we have validated our theoretical consideration.

An experimental and theoretical analysis of the aerodynamic characteristics of a biplane-winglet configuration. M.D. Thesis

NASA Technical Reports Server (NTRS)

Gall, P. D.

1984-01-01

Improving the aerodynamic characteristics of an airplane with respect to maximizing lift and minimizing induced and parasite drag are of primary importance in designing lighter, faster, and more efficient aircraft. Previous research has shown that a properly designed biplane wing system can perform superiorly to an equivalent monoplane system with regard to maximizing the lift-to-drag ratio and efficiency factor. Biplanes offer several potential advantages over equivalent monoplanes, such as a 60-percent reduction in weight, greater structural integrity, and increased roll response. The purpose of this research is to examine, both theoretically and experimentally, the possibility of further improving the aerodynamic characteristics of the biplanes configuration by adding winglets. Theoretical predictions were carried out utilizing vortex-lattice theory, which is a numerical method based on potential flow theory. Experimental data were obtained by testing a model in the Pennsylvania State University's subsonic wind tunnel at a Reynolds number of 510,000. The results showed that the addition of winglets improved the performance of the biplane with respect to increasing the lift-curve slope, increasing the maximum lift coefficient, increasing the efficiency factor, and decreasing the induced drag. A listing of the program is included in the Appendix.

Theoretical peak performance and optical constraints for the deflection of an S-type asteroid with a continuous wave laser

NASA Astrophysics Data System (ADS)

Thiry, Nicolas; Vasile, Massimiliano

2017-03-01

This paper presents a theoretical model to evaluate the thrust generated by a continuous wave (CW) laser, operating at moderate intensity (<100 GW/m2), ablating an S-type asteroid made of Forsterite. The key metric to assess the performance of the laser system is the thrust coupling coefficient which is given by the ratio between thrust and associated optical power. Three different models are developed in the paper: a one dimensional steady state model, a full 3D steady state model and a one dimensional model accounting for transient effects resulting from the tumbling motion of the asteroid. The results obtained with these models are used to derive key requirements and constraints on the laser system that allow approaching the ideal performance in a realistic case.

Experimental and theoretical studies on vibrational spectra of 4-(2-furanylmethyleneamino)antipyrine, 4-benzylideneaminoantipyrine and 4-cinnamilideneaminoantipyrine

NASA Astrophysics Data System (ADS)

Sun, Yu-Xi; Hao, Qing-Li; Yu, Zong-Xue; Jiang, Wen-Jun; Lu, Lu-De; Wang, Xin

2009-09-01

This work deals with the IR and Raman spectroscopy of 4-(2-furanylmethyleneamino) antipyrine (FAP), 4-benzylideneaminoantipyrine (BAP) and 4-cinnamilideneaminoantipyrine (CAP) by means of experimental and quantum chemical calculations. The equilibrium geometries, harmonic frequencies, infrared intensities and Raman scattering activities were calculated by density functional B3LYP method with the 6-31G(d) basis set. The comparisons between the calculated and experimental results covering molecular structures, assignments of fundamental vibrational modes and thermodynamic properties were investigated. The optimized molecular geometries have been compared with the experimental data obtained from XRD data, which indicates that the theoretical results agree well with the corresponding experimental values. For the three compounds, comparisons and assignments of the vibrational frequencies indicate that the calculated frequencies are close to the experimental data, and the IR spectra are comparable with some slight differences, whereas the Raman spectra are different clearly and the strongest Raman scattering actives are relative tightly to the molecular conjugative moieties linked through their Schiff base imines. The thermodynamic properties (heat capacities, entropies and enthalpy changes) and their correlations with temperatures were also obtained from the harmonic frequencies of the optimized strucutres.

Using the theoretical domains framework to guide the development of a self-management program for individuals with spinal cord injury: Results from a national stakeholder advisory group.

PubMed

Munce, Sarah E P; Allin, Sonya; Wolfe, Dalton L; Anzai, Karen; Linassi, Gary; Noonan, Vanessa K; Jaglal, Susan B

2017-11-01

To determine the implementation considerations for a targeted self-management program for individuals with spinal cord injury (SCI) from the perspective of a national stakeholder advisory group using the Theoretical Domains Framework (TDF) as a guide. Qualitative descriptive approach. Two focus groups held at the 6 th National Spinal Cord Injury Conference (October 2-4 th , 2014) in Toronto, Ontario, Canada. A total of 25 stakeholders from across Canada participated in focus groups or "brainstorming sessions". The stakeholders included 5 clinicians, 14 researchers, 3 policy makers, and 3 individuals with SCI. Not applicable. Not applicable. All 14 theoretical domains were identified in the brainstorming sessions. No new themes or domains were identified. The need to consider the theoretical domains of Knowledge, Skills, Reinforcement, Intentions, Goals (e.g. the readiness of the individual with SCI), Environmental Context and Resources (e.g. considerations for governance and ownership of the program and a business model for sustainability), as well as Social Influences (e.g. issues of privacy and security in the context of on-line delivery) was identified. The current study provides complementary results to our previous series of studies on the implementation considerations for the development of a targeted self-management program for individuals with SCI by emphasizing the health care professional/health policy perspective. It is anticipated that such a program could not only reduce secondary complications and subsequent inappropriate health care use but it may also improve the quality of life for individuals with SCI and their caregivers.

Theoretical study on the sound absorption of electrolytic solutions. II. Assignments of relaxations.

PubMed

Yamaguchi, T; Matsuoka, T; Koda, S

2007-08-14

The theory on the ultrasonic absorption spectrum of electrolytic solutions recently proposed by us is applied to the model system that resembles to the aqueous solution of MgSO4. The charges on ions are reduced to +/-1.5e in order to obtain the equilibrium structure by the integral equation theory. The theory reproduces the existence of two relaxations around 100 kHz and 1 GHz. The physical origin of the relaxation is analyzed based on the theoretical expression. The slower relaxation is shown to originate in the formation of contact ion pair, in harmony with the conventional assignment. The amplitude of this relaxation agrees with the experimental one fairly well. The absorption cross section is a weakly increasing function of the concentration of the salt in theory, whereas it depends little on the concentration in experiment, which is ascribed to the weaker association of the pair in the theory. The deviation from the Debye relaxation is found for the faster process, and the concentration dependence is small. The analysis shows that this relaxation stems from the coupling between the pressure and the long-range concentration fluctuation, and the concentration independence and the non-Debye relaxation are explained based on the theoretical analysis. In particular, the theory demonstrates that this process has the t(-3/2) tail in the time domain, which is confirmed by numerical calculation. The deviation of the theoretical relaxation amplitude from the experimental one is elucidated in terms of the theoretical expression of the coefficient.

Dependence of tropical cyclone development on coriolis parameter: A theoretical model

NASA Astrophysics Data System (ADS)

Deng, Liyuan; Li, Tim; Bi, Mingyu; Liu, Jia; Peng, Melinda

2018-03-01

A simple theoretical model was formulated to investigate how tropical cyclone (TC) intensification depends on the Coriolis parameter. The theoretical framework includes a two-layer free atmosphere and an Ekman boundary layer at the bottom. The linkage between the free atmosphere and the boundary layer is through the Ekman pumping vertical velocity in proportion to the vorticity at the top of the boundary layer. The closure of this linear system assumes a simple relationship between the free atmosphere diabatic heating and the boundary layer moisture convergence. Under a set of realistic atmospheric parameter values, the model suggests that the most preferred latitude for TC development is around 5° without considering other factors. The theoretical result is confirmed by high-resolution WRF model simulations in a zero-mean flow and a constant SST environment on an f -plane with different Coriolis parameters. Given an initially balanced weak vortex, the TC-like vortex intensifies most rapidly at the reference latitude of 5°. Thus, the WRF model simulations confirm the f-dependent characteristics of TC intensification rate as suggested by the theoretical model.

Hinge Moments of Sealed-Internal-Balance Arrangements for Control Surfaces I : Theoretical Investigation

NASA Technical Reports Server (NTRS)

Murray, Harry E.; Erwin, Mary A.

1945-01-01

The results of a theoretical analysis of the hinge-moment characteristics of various sealed-internal-balance arrangements for control surfaces are presented. The analysis considered overhands sealed to various types of wing structure by flexible seals spanning gaps of various widths or sealed to the wing structure by a flexible system of linked plates. Leakage was not considered; the seal was assumed to extend the full spanwise length of the control surface. The effect of the developed width of the flexible seal and of the geometry of the structure to which the seal was anchored was investigated, as well as the effect of the gap width that is sealed. The results of the investigation indicated that the most nearly linear control-surface hinge-moment characteristics can probably be obtained from a flexible seal over a narrow gap (about 0.1 of the overhang chord), which is so installed that the motion of the seal is restricted to a region behind the point of attachment of the seal to the wing structure. Control-surface hinge moments that tend to be high at large deflections and low or overbalanced at small deflections will result if a very narrow seal is used.

Preliminary results of human PrPC protein studied by spectroscopic techniques

NASA Astrophysics Data System (ADS)

Nowakowski, Michał; Czapla-Masztafiak, Joanna; Kozak, Maciej; Zhukov, Igor; Zhukova, Lilia; Szlachetko, Jakub; Kwiatek, Wojciech M.

2017-11-01

Neurodegenerative diseases are one of the malfunctions of human nervous system, being a class of complex and prominent pathologies. The human prion Protease Resistant Protein (PrP) is protein regulating copper metabolism in mammalian cells through binding of Cu(II) ions to specific fragments. Nowadays misfolding of this protein is associated with development of prion diseases. Therefore, it is crucial to obtain structural information about coordination of Cu(II) by PrP protein. Herein, we report X-ray absorption spectroscopy (XAS) measurements, carried out on SuperXAS beamline (SLS, PSI Villigen) on PrPC-Cu(II) complexes. Obtained results were compared with theoretical predictions done by FEFF 9.6 software. Complementary to XAS data, Atomic Force Microscopy (AFM) measurements were conducted to obtain low resolution structural information about prepared sample that allow to develop protocol of fixing PrPC molecules on solid substrate used for further experiments. It has been established that folded C-terminal domain of PrPC protein has around 5 nm in diameter. Presented results showed that both XAS and AFM methods are useful tools in detailed examination of complexes of human PrPC either with Cu(II) or with other divalent metal ions.

Redesigning Orientation in an Intensive Care Unit Using 2 Theoretical Models.

PubMed

Kozub, Elizabeth; Hibanada-Laserna, Maribel; Harget, Gwen; Ecoff, Laurie

2015-01-01

To accommodate a higher demand for critical care nurses, an orientation program in a surgical intensive care unit was revised and streamlined. Two theoretical models served as a foundation for the revision and resulted in clear clinical benchmarks for orientation progress evaluation. The purpose of the project was to integrate theoretical frameworks into practice to improve the unit orientation program. Performance improvement methods served as a framework for the revision, and outcomes were measured before and after implementation. The revised orientation program increased 1- and 2-year nurse retention and decreased turnover. Critical care knowledge increased after orientation for both the preintervention and postintervention groups. Incorporating a theoretical basis for orientation has been shown to be successful in increasing the number of nurses completing orientation and improving retention, turnover rates, and knowledge gained.

Developing a theoretical framework for complex community-based interventions.

PubMed

Angeles, Ricardo N; Dolovich, Lisa; Kaczorowski, Janusz; Thabane, Lehana

2014-01-01

Applying existing theories to research, in the form of a theoretical framework, is necessary to advance knowledge from what is already known toward the next steps to be taken. This article proposes a guide on how to develop a theoretical framework for complex community-based interventions using the Cardiovascular Health Awareness Program as an example. Developing a theoretical framework starts with identifying the intervention's essential elements. Subsequent steps include the following: (a) identifying and defining the different variables (independent, dependent, mediating/intervening, moderating, and control); (b) postulating mechanisms how the independent variables will lead to the dependent variables; (c) identifying existing theoretical models supporting the theoretical framework under development; (d) scripting the theoretical framework into a figure or sets of statements as a series of hypotheses, if/then logic statements, or a visual model; (e) content and face validation of the theoretical framework; and (f) revising the theoretical framework. In our example, we combined the "diffusion of innovation theory" and the "health belief model" to develop our framework. Using the Cardiovascular Health Awareness Program as the model, we demonstrated a stepwise process of developing a theoretical framework. The challenges encountered are described, and an overview of the strategies employed to overcome these challenges is presented.

Progress in Developing a New Field-theoretical Crossover Equation-of-State

NASA Technical Reports Server (NTRS)

Rudnick, Joseph; Barmatz, M.; Zhong, Fang

2003-01-01

A new field-theoretical crossover equation-of-state model is being developed. This model of a liquid-gas critical point provides a bridge between the asymptotic equation-of-state behavior close to the transition, obtained by the Guida and Zinn-Justin parametric model [J. Phys. A: Math. Gen. 31, 8103 (1998)], and the expected mean field behavior farther away. The crossover is based on the beta function for the renormalized fourth-order coupling constant and incorporates the correct crossover exponents and critical amplitude ratios in both regimes. A crossover model is now being developed that is consistent with predictions along the critical isochore and along the coexistence curve of the minimal subtraction renormalization approach developed by Dohm and co-workers and recently applied to the O(1) universality class [Phys. Rev. E, 67, 021106 (2003)]. Experimental measurements of the heat capacity at constant volume, isothermal susceptibility, and coexistence curve near the He-3 critical point are being compared to the predictions of this model. The results of these comparisons will be presented.

Theoretical and Experimental Investigation of the Stability of an Evaporating Constrained Vapor Bubble

NASA Technical Reports Server (NTRS)

Wayner, P. C., Jr.; Plawsky, J. L.; Wong, Harris

2004-01-01

The major accomplishments of the experimental portion of the research were documented in Ling Zheng's doctoral dissertation. Using Pentane, he obtained a considerable amount of data on the stability and heat transfer characteristics of an evaporating meniscus. The important points are that experimental equipment to obtain data on the stability and heat transfer characteristics of an evaporating meniscus were built and successfully operated. The data and subsequent analyses were accepted by the Journal of Heat Transfer for publication in 2004 [PU4]. The work was continued by a new graduate student using HFE-7000 [PU3] and then Pentane at lower heat fluxes. The Pentane results are being analyzed for publication. The experimental techniques are currently being used in our other NASA Grant. The oscillation of the contact line observed in the experiments involves evaporation (retraction part) and spreading. Since both processes occur with finite contact angles, it is important to derive a precise equation of the intermolecular forces (disjoining pressure) valid for non-zero contact angles. This theoretical derivation was accepted for publication by Journal of Fluid Mechanics [PU5]. The evaporation process near the contact line is complicated, and an idealized micro heat pipe has been proposed to help in elucidating the detailed evaporation process [manuscripts in preparation].

Game theoretic sensor management for target tracking

NASA Astrophysics Data System (ADS)

Shen, Dan; Chen, Genshe; Blasch, Erik; Pham, Khanh; Douville, Philip; Yang, Chun; Kadar, Ivan

2010-04-01

This paper develops and evaluates a game-theoretic approach to distributed sensor-network management for target tracking via sensor-based negotiation. We present a distributed sensor-based negotiation game model for sensor management for multi-sensor multi-target tacking situations. In our negotiation framework, each negotiation agent represents a sensor and each sensor maximizes their utility using a game approach. The greediness of each sensor is limited by the fact that the sensor-to-target assignment efficiency will decrease if too many sensor resources are assigned to a same target. It is similar to the market concept in real world, such as agreements between buyers and sellers in an auction market. Sensors are willing to switch targets so that they can obtain their highest utility and the most efficient way of applying their resources. Our sub-game perfect equilibrium-based negotiation strategies dynamically and distributedly assign sensors to targets. Numerical simulations are performed to demonstrate our sensor-based negotiation approach for distributed sensor management.

Understanding ferromagnetic hysteresis: A theoretical approach

NASA Astrophysics Data System (ADS)

Gangopadhyay, Bijan Kumar

2018-05-01

This work presents a theoretical-mathematical model for the ferromagnetic hysteresis. Theoretical understanding on ferromagnetism can be achieved through addressing the self-interaction propensity between the magnetic dipole moments associated with the magnetic domains, in conjunction with the pinning effects of the dipoles with the defects in the domain sites. An expression which relates ferromagnetic magnetization to the effective magnetic field was established in our previous work (AIP Conference Proceedings 1665, 130042 (2015)). Using this relation and solving for the reversible and the irreversible components of the magnetization, we successfully show that the magnetic saturation and the magnetic remanence can be achieved theoretically. This work also estimates the range of the external field that can be used to trace a reversible M-H curve.

Experimental and theoretical rationalization of the growth mechanism of silicon quantum dots in non-stoichiometric SiN x : role of chlorine in plasma enhanced chemical vapour deposition.

PubMed

Mon-Pérez, E; Salazar, J; Ramos, E; Salazar, J Santoyo; Suárez, A López; Dutt, A; Santana, G; Monroy, B Marel

2016-11-11

Silicon quantum dots (Si-QDs) embedded in an insulator matrix are important from a technological and application point of view. Thus, being able to synthesize them in situ during the matrix growth process is technologically advantageous. The use of SiH 2 Cl 2 as the silicon precursor in the plasma enhanced chemical vapour deposition (PECVD) process allows us to obtain Si-QDs without post-thermal annealing. Foremost in this work, is a theoretical rationalization of the mechanism responsible for Si-QD generation in a film including an analysis of the energy released by the extraction of HCl and the insertion of silylene species into the terminal surface bonds. From the results obtained using density functional theory (DFT), we propose an explanation of the mechanism responsible for the formation of Si-QDs in non-stoichiometric SiN x starting from chlorinated precursors in a PECVD system. Micrograph images obtained through transmission electron microscopy confirmed the presence of Si-QDs, even in nitrogen-rich (N-rich) samples. The film stoichiometry was controlled by varying the growth parameters, in particular the NH 3 /SiH 2 Cl 2 ratio and hydrogen dilution. Experimental and theoretical results together show that using a PECVD system, along with chlorinated precursors it is possible to obtain Si-QDs at a low substrate temperature without annealing treatment. The optical property studies carried out in the present work highlight the prospects of these thin films for down shifting and as an antireflection coating in silicon solar cells.

Mathematical support for surveying measurements in order to obtain the draft tube three-dimensional model

NASA Astrophysics Data System (ADS)

Gridan, Maria-Roberta; Herban, Sorin; Grecea, Oana

2017-07-01

Nowadays, the engineering companies and contractors are facing challenges never experienced before. They are being charged with - and being held liable for - the health of the structures they create and maintain. To surmount these challenges, engineers need to be able to measure structural movements up to millimetre level accuracy. Accurate and timely information on the status of a structure is highly valuable to engineers. It enables them to compare the real world behaviour of a structure against the design and theoretical models. When empowered by such data, engineers can effectively and cost efficiently measure and maintain the health of vital infrastructure. This paper presents the interpretation of the draft tube topographical measurements in order to obtain its 3D model. Based on the documents made available by the beneficiary and the data obtained in situ, the modernization conclusions were presented.

Experimental and theoretical investigation of the stability of stepwise pH gradients in continuous flow electrophoresis

NASA Technical Reports Server (NTRS)

Kuhn, Reinhard; Wagner, Horst; Mosher, Richard A.; Thormann, Wolfgang

1987-01-01

Isoelectric focusing in the continuous flow mode can be more quickly and economically performed by admitting a stepwise pH gradient composed of simple buffers instead of uniform mixtures of synthetic carrier ampholytes. The time-consuming formation of the pH gradient by the electric field is thereby omitted. The stability of a three-step system with arginine - morpholinoethanesulfonic acid/glycylglycine - aspartic acid is analyzed theoretically by one-dimensional computer simulation as well as experimentally at various flow rates in a continuous flow apparatus. Excellent agreement between experimental and theoretical data was obtained. This metastable configuration was found to be suitable for focusing of proteins under continuous flow conditions. The influence of various combinations of electrolytes and membranes between electrophoresis chamber and electrode compartments is also discussed.

Information-theoretic metamodel of organizational evolution

NASA Astrophysics Data System (ADS)

Sepulveda, Alfredo

2011-12-01

Social organizations are abstractly modeled by holarchies---self-similar connected networks---and intelligent complex adaptive multiagent systems---large networks of autonomous reasoning agents interacting via scaled processes. However, little is known of how information shapes evolution in such organizations, a gap that can lead to misleading analytics. The research problem addressed in this study was the ineffective manner in which classical model-predict-control methods used in business analytics attempt to define organization evolution. The purpose of the study was to construct an effective metamodel for organization evolution based on a proposed complex adaptive structure---the info-holarchy. Theoretical foundations of this study were holarchies, complex adaptive systems, evolutionary theory, and quantum mechanics, among other recently developed physical and information theories. Research questions addressed how information evolution patterns gleamed from the study's inductive metamodel more aptly explained volatility in organization. In this study, a hybrid grounded theory based on abstract inductive extensions of information theories was utilized as the research methodology. An overarching heuristic metamodel was framed from the theoretical analysis of the properties of these extension theories and applied to business, neural, and computational entities. This metamodel resulted in the synthesis of a metaphor for, and generalization of organization evolution, serving as the recommended and appropriate analytical tool to view business dynamics for future applications. This study may manifest positive social change through a fundamental understanding of complexity in business from general information theories, resulting in more effective management.

Theoretical and spectroscopic studies of a tricyclic antidepressant, imipramine hydrochloride

NASA Astrophysics Data System (ADS)

Sagdinc, S. G.; Azkeskin, Caner; Eşme, A.

2018-06-01

Imipramine hydrochloride ([H-IMI]Cl), C19H24N2.HCl, is the prototypic tricyclic antidepressant (TCA) inhibitor of norepinephrine and serotonin neuronal reuptake. The molecular structure, molecular electrostatic potential (MEP), natural bond orbital (NBO) analysis, linear and non-linear optical (NLO) properties of [H-IMI]Cl have been investigated using the density functional theory (DFT) calculations with the B3LYP level at the 6‒311++G(d,p) basis set. The UV-Vis spectra for [H-IMI]Cl were experimentally studied in water and methanol. TD‒DFT calculations in water and methanol were employed to investigate the absorption wavelengths (λ), excitation energies (E), and oscillator strengths (f) for the UV-Vis analysis and the major contributions to the electronic transitions. From NBO analysis, the orbitals with the stabilization energy E(2) of 192.15 kcal/mol are π*(C5sbnd C18) as donor NBO and π*(C19sbnd C20) as acceptor NBO. The FT‒IR (4000‒400 cm-1) and FT‒Raman (3500-50 cm-1) spectra have been measured and analyzed. The assignment of bands observed vibrational spectra have been made by comparison of its calculated theoretical vibrational frequencies obtained using the DFT/B3LYP/6‒311++G(d,p) method. The detailed vibrational assignments were performed with the DFT calculation, and the potential energy distribution (PED) of [H-IMI]Cl was obtained by the Vibrational Energy Distribution Analysis 4 (VEDA4) program. The scaled frequencies resulted in good agreement with the observed spectral patterns.

Ecological Research Division Theoretical Ecology Program. [Contains abstracts

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

Not Available

1990-10-01

This report presents the goals of the Theoretical Ecology Program and abstracts of research in progress. Abstracts cover both theoretical research that began as part of the terrestrial ecology core program and new projects funded by the theoretical program begun in 1988. Projects have been clustered into four major categories: Ecosystem dynamics; landscape/scaling dynamics; population dynamics; and experiment/sample design.

Preliminary Results from Duplex Procedure for Obtain of Fe Based Materials for Automotive Applications

NASA Astrophysics Data System (ADS)

Crăciun, R. C.; Stanciu, S.; Geantă, V.; Voiculescu, I.; Manole, V.; Gârneţ, I. A.; Alexandru, A.; Cimpoesu, N.; Săndulache, F.

2017-06-01

Abstract Iron based materials still represent a high percentage from metallic materials used in industry, in general, and in automotive industry, in particular. In this case we used a duplex process in order to obtain the FeMnSiAl experimental alloy for a more efficient use of various units. In the first stage iron, manganese, silicon and aluminum were melted and mixed together using arc melting technology and for the second stage the alloy was re-melt for homogeneity in an induction furnace. Chemical composition, after each melting step, was analyzed using EDS Bruker detector for various areas and microstructural characterization using SEM, VegaTescan LMH II with SE detector, equipment. This alloy is proposed as a metallic approach of mechanical dumpers used in automotive industry for low and medium impact contacts.

Limitations of disordered carbons obtained from biomass as anodes for real lithium-ion batteries.

PubMed

Caballero, Alvaro; Hernán, Lourdes; Morales, Julián

2011-05-23

Two disordered microporous carbons were obtained from two different types of biomass residues: olive and cherry stones. The former (OS) was activated physically under steam while the latter (CS) chemically with an aqueous solution of ZnCl(2). Their structural and textural properties were studied by X-ray diffraction, scanning electron microscopy, and N(2) adsorption/desorption. Although the samples possess similar textural properties (BET surface areas, micropore surfaces and volumes), the CS carbon is more disordered than the OS carbon. Their electrochemical response in half-cells (CS[OS]/Li) is good; the values are comparable to those obtained from mesocarbon microbeads commonly used in commercial lithium-ion batteries, which consist of highly graphitized carbon. However, cells featuring the OS or CS carbon as anode and LiMn(2)O(4) as cathode perform poorly. Electrochemical activation of the electrodes against lithium metal, a recommended procedure for boosting the electrochemical properties of real lithium-ion batteries, improves cell performance (particularly with OS) but is ultimately ineffective: the delivered average capacity of the activated cell made from OS was less than half its theoretical value. The high irreversible capacity, high polarization between the charge and discharge curves, combined with the presence of various functional groups and the high disorder of the studied carbons which may facilitate side reactions such as electrolyte decomposition, results in a degraded cell performance. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Oxidative dissolution of silver nanoparticles: A new theoretical approach.

PubMed

Adamczyk, Zbigniew; Oćwieja, Magdalena; Mrowiec, Halina; Walas, Stanisław; Lupa, Dawid

2016-05-01

A general model of an oxidative dissolution of silver particle suspensions was developed that rigorously considers the bulk and surface solute transport. A two-step surface reaction scheme was proposed that comprises the formation of the silver oxide phase by direct oxidation and the acidic dissolution of this phase leading to silver ion release. By considering this, a complete set of equations is formulated describing oxygen and silver ion transport to and from particles' surfaces. These equations are solved in some limiting cases of nanoparticle dissolution in dilute suspensions. The obtained kinetic equations were used for the interpretation of experimental data pertinent to the dissolution kinetics of citrate-stabilized silver nanoparticles. In these kinetic measurements the role of pH and bulk suspension concentration was quantitatively evaluated by using the atomic absorption spectrometry (AAS). It was shown that the theoretical model adequately reflects the main features of the experimental results, especially the significant increase in the dissolution rate for lower pH. Also the presence of two kinetic regimes was quantitatively explained in terms of the decrease in the coverage of the fast dissolving oxide layer. The overall silver dissolution rate constants characterizing these two regimes were determined. Copyright © 2015 Elsevier Inc. All rights reserved.

Wireless Networks under a Backoff Attack: A Game Theoretical Perspective

PubMed Central

Zazo, Santiago

2018-01-01

We study a wireless sensor network using CSMA/CA in the MAC layer under a backoff attack: some of the sensors of the network are malicious and deviate from the defined contention mechanism. We use Bianchi’s network model to study the impact of the malicious sensors on the total network throughput, showing that it causes the throughput to be unfairly distributed among sensors. We model this conflict using game theory tools, where each sensor is a player. We obtain analytical solutions and propose an algorithm, based on Regret Matching, to learn the equilibrium of the game with an arbitrary number of players. Our approach is validated via simulations, showing that our theoretical predictions adjust to reality. PMID:29385752

Wireless Networks under a Backoff Attack: A Game Theoretical Perspective.

PubMed

Parras, Juan; Zazo, Santiago

2018-01-30

We study a wireless sensor network using CSMA/CA in the MAC layer under a backoff attack: some of the sensors of the network are malicious and deviate from the defined contention mechanism. We use Bianchi's network model to study the impact of the malicious sensors on the total network throughput, showing that it causes the throughput to be unfairly distributed among sensors. We model this conflict using game theory tools, where each sensor is a player. We obtain analytical solutions and propose an algorithm, based on Regret Matching, to learn the equilibrium of the game with an arbitrary number of players. Our approach is validated via simulations, showing that our theoretical predictions adjust to reality.

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…

Exploratory research session on the quantization of the gravitational field. At the Institute for Theoretical Physics, Copenhagen, Denmark, June-July 1957

NASA Astrophysics Data System (ADS)

DeWitt, Bryce S.

2017-06-01

During the period June-July 1957 six physicists met at the Institute for Theoretical Physics of the University of Copenhagen in Denmark to work together on problems connected with the quantization of the gravitational field. A large part of the discussion was devoted to exposition of the individual work of the various participants, but a number of new results were also obtained. The topics investigated by these physicists are outlined in this report and may be grouped under the following main headings: The theory of measurement. Topographical problems in general relativity. Feynman quantization. Canonical quantization. Approximation methods. Special problems.

Staying theoretically sensitive when conducting grounded theory research.

PubMed

Reay, Gudrun; Bouchal, Shelley Raffin; A Rankin, James

2016-09-01

Background Grounded theory (GT) is founded on the premise that underlying social patterns can be discovered and conceptualised into theories. The method and need for theoretical sensitivity are best understood in the historical context in which GT was developed. Theoretical sensitivity entails entering the field with no preconceptions, so as to remain open to the data and the emerging theory. Investigators also read literature from other fields to understand various ways to construct theories. Aim To explore the concept of theoretical sensitivity from a classical GT perspective, and discuss the ontological and epistemological foundations of GT. Discussion Difficulties in remaining theoretically sensitive throughout research are discussed and illustrated with examples. Emergence - the idea that theory and substance will emerge from the process of comparing data - and staying open to the data are emphasised. Conclusion Understanding theoretical sensitivity as an underlying guiding principle of GT helps the researcher make sense of important concepts, such as delaying the literature review, emergence and the constant comparative method (simultaneous collection, coding and analysis of data). Implications for practice Theoretical sensitivity and adherence to the GT research method allow researchers to discover theories that can bridge the gap between theory and practice.

BAO from Angular Clustering: Optimization and Mitigation of Theoretical Systematics

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

Crocce, M.; et al.

We study the theoretical systematics and optimize the methodology in Baryon Acoustic Oscillations (BAO) detections using the angular correlation function with tomographic bins. We calibrate and optimize the pipeline for the Dark Energy Survey Year 1 dataset using 1800 mocks. We compare the BAO fitting results obtained with three estimators: the Maximum Likelihood Estimator (MLE), Profile Likelihood, and Markov Chain Monte Carlo. The MLE method yields the least bias in the fit results (bias/spreadmore » $$\\sim 0.02$$) and the error bar derived is the closest to the Gaussian results (1% from 68% Gaussian expectation). When there is mismatch between the template and the data either due to incorrect fiducial cosmology or photo-$z$ error, the MLE again gives the least-biased results. The BAO angular shift that is estimated based on the sound horizon and the angular diameter distance agree with the numerical fit. Various analysis choices are further tested: the number of redshift bins, cross-correlations, and angular binning. We propose two methods to correct the mock covariance when the final sample properties are slightly different from those used to create the mock. We show that the sample changes can be accommodated with the help of the Gaussian covariance matrix or more effectively using the eigenmode expansion of the mock covariance. The eigenmode expansion is significantly less susceptible to statistical fluctuations relative to the direct measurements of the covariance matrix because the number of free parameters is substantially reduced [$p$ parameters versus $p(p+1)/2$ from direct measurement].« less